PATENT ABSTRACT
Methods for identifying and evaluating suites of biochemical and/or gene entities useful as biomarkers for early prediction of prostate cancer, disease grading, target identification/validation, and monitoring of drug efficacy are provided. Also provided are suites of small molecule entities as biomarkers for prostate cancer.

PATENT DESCRIPTION
CROSS-REFERENCE TO RELATED APPLICATIONS 
     This application is a National Stage application of International Application No. PCT/US2007/078805 filed Sep. 18, 2007, which claims the benefit of U.S. Provisional Application No. 60/845,600, filed Sep. 19, 2006, the entire contents of both of which are hereby incorporated herein by reference. 
    
    
     STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH 
     This invention was made, in part, with Government support under Grant No. U01CA111275-01 from the National Institutes of Health. The U.S. Government may have certain rights in this invention. 
    
    
     FIELD 
     The invention generally relates to biomarkers for prostate cancer and methods based on the same biomarkers. 
     BACKGROUND 
     Prostate cancer is the leading cause of male cancer-related deaths and afflicts one out of nine men over the age of 65. The American Cancer Society estimates that over 200,000 American men will be diagnosed with prostate cancer and over 30,000 will die this year. While effective surgical and radiation treatments exist for localized prostate cancer, metastatic prostate cancer remains essentially incurable and most men diagnosed with metastatic disease will succumb over a period of months to years. 
     Prostate cancer is detected by either a digital rectal exam (DRE), or by the measurement of levels of prostate specific antigen (PSA), which has an unacceptably high rate of false-positives. The diagnosis of prostate cancer can be confirmed only by a biopsy. Radical prostatectomy, radiation and watchful waiting are generally effective for localized prostate cancer, but it is often difficult to determine which approach to use. Since it is not possible to distinguish between the indolent and more aggressive tumors current therapy takes a very conservative approach. 
     While imaging, X-rays, computerized tomography scans and further biopsies can help determine if prostate cancer has metastasized, they are not able to differentiate early stages. Understanding the progression of prostate cancer from a localized, early, indolent state, to an aggressive state, and, ultimately, to a metastatic state would allow the proper clinical management of this disease. Furthermore, early-indolent prostate cancer may be progressive or non-progressive toward aggressive forms. 
     SUMMARY 
     In one aspect, the present invention provides a method of diagnosing whether a subject has prostate cancer, comprising analyzing a biological sample from a subject to determine the level(s) of one or more biomarkers for prostate cancer in the sample, where the one or more biomarkers are selected from Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 22, and/or 24 and comparing the level(s) of the one or more biomarkers in the sample to prostate cancer-positive and/or prostate cancer-negative reference levels of the one or more biomarkers in order to diagnose whether the subject has prostate cancer. 
     In another aspect, the present invention also provides a method of determining whether a subject is predisposed to developing prostate cancer, comprising analyzing a biological sample from a subject to determine the level(s) of one or more biomarkers for prostate cancer in the sample, where the one or more biomarkers are selected from Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 20, 22, 24, and/or 26; and comparing the level(s) of the one or more biomarkers in the sample to prostate cancer-positive and/or prostate cancer-negative reference levels of the one or more biomarkers in order to determine whether the subject is predisposed to developing prostate cancer. 
     In yet another aspect, the invention provides a method of monitoring progression/regression of prostate cancer in a subject comprising analyzing a first biological sample from a subject to determine the level(s) of one or more biomarkers for prostate cancer in the sample, where the one or more biomarkers are selected from Tables 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 and the first sample is obtained from the subject at a first time point; analyzing a second biological sample from a subject to determine the level(s) of the one or more biomarkers, where the second sample is obtained from the subject at a second time point; and comparing the level(s) of one or more biomarkers in the first sample to the level(s) of the one or more biomarkers in the second sample in order to monitor the progression/regression of prostate cancer in the subject. 
     In another aspect, the present invention provides a method of assessing the efficacy of a composition for treating prostate cancer comprising analyzing, from a subject having prostate cancer and currently or previously being treated with a composition, a biological sample to determine the level(s) of one or more biomarkers for prostate cancer selected from Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 20, 22, 24, and/or 26; and comparing the level(s) of the one or more biomarkers in the sample to (a) levels of the one or more biomarkers in a previously-taken biological sample from the subject, where the previously-taken biological sample was obtained from the subject before being treated with the composition, (b) prostate cancer-positive reference levels of the one or more biomarkers, and/or (c) prostate cancer-negative reference levels of the one or more biomarkers. 
     In another aspect, the present invention provides a method for assessing the efficacy of a composition in treating prostate cancer, comprising analyzing a first biological sample from a subject to determine the level(s) of one or more biomarkers for prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26, the first sample obtained from the subject at a first time point; administering the composition to the subject; analyzing a second biological sample from the subject to determine the level(s) of the one or more biomarkers, the second sample obtained from the subject at a second time point after administration of the composition; comparing the level(s) of one or more biomarkers in the first sample to the level(s) of the one or more biomarkers in the second sample in order to assess the efficacy of the composition for treating prostate cancer. 
     In yet another aspect, the invention provides a method of assessing the relative efficacy of two or more compositions for treating prostate cancer comprising analyzing, from a first subject having prostate cancer and currently or previously being treated with a first composition, a first biological sample to determine the level(s) of one or more biomarkers selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26; analyzing, from a second subject having prostate cancer and currently or previously being treated with a second composition, a second biological sample to determine the level(s) of the one or more biomarkers; and comparing the level(s) of one or more biomarkers in the first sample to the level(s) of the one or more biomarkers in the second sample in order to assess the relative efficacy of the first and second compositions for treating prostate cancer. 
     In another aspect, the present invention provides a method for screening a composition for activity in modulating one or more biomarkers of prostate cancer, comprising contacting one or more cells with a composition; analyzing at least a portion of the one or more cells or a biological sample associated with the cells to determine the level(s) of one or more biomarkers of prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26; and comparing the level(s) of the one or more biomarkers with predetermined standard levels for the biomarkers to determine whether the composition modulated the level(s) of the one or more biomarkers. 
     In a further aspect, the present invention provides a method for identifying a potential drug target for prostate cancer comprising identifying one or more biochemical pathways associated with one or more biomarkers for prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26; and identifying a protein affecting at least one of the one or more identified biochemical pathways, the protein being a potential drug target for prostate cancer. 
     In yet another aspect, the invention provides a method for treating a subject having prostate cancer comprising administering to the subject an effective amount of one or more biomarkers selected from Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 20, 22, 24, and/or 26 that are decreased in prostate cancer. 
     In another aspect, the invention also provides a method of distinguishing low grade prostate cancer from high grade prostate cancer in a subject having prostate cancer, comprising analyzing a biological sample from a subject to determine the level(s) of one or more biomarkers for low grade prostate cancer and/or high grade prostate cancer in the sample, where the one or more biomarkers are selected from Tables 3, 8, 11, 20 and/or 26 and comparing the level(s) of the one or more biomarkers in the sample to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer and/or to high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer in order to determine whether the subject has low grade or high grade prostate cancer. 
    
    
     
       BRIEF DESCRIPTION OF THE DRAWINGS 
         FIG. 1  provides an importance plot of one example of metabolites to distinguish Normal (N), Localized cancer tumor (T), and Metastatic tumor (M) tissue types. 
         FIG. 2  provides an importance plot of one example of metabolites to distinguish Normal prostate tissue (N) and Localized prostate tumor tissue (T). 
         FIG. 3  provides an importance plot of one example of metabolites to distinguish Non-cancer tissue (Control) and lower grade prostate cancer tissue (PCA) using urine samples. 
         FIG. 4  provides an importance plot of one example of metabolites to distinguish lower grade prostate cancer tissues and higher grade prostate cancer tissues from urine samples. 
         FIG. 5  provides an importance plot of one example of metabolites to distinguish non-cancer tissue (Control) and lower grade prostate cancer tissue (PCA) using plasma samples. 
         FIG. 6  provides an importance plot of one example of metabolites to distinguish lower grade prostate cancer tissues and higher grade prostate cancer tissues using plasma samples. 
         FIG. 7  provides an importance plot of one example of metabolites to distinguish subjects with lower grade prostate cancer and higher grade prostate cancer. 
     
    
    
     DETAILED DESCRIPTION 
     The present invention relates to biomarkers of prostate cancer, methods for diagnosis of prostate cancer, methods of distinguishing between low grade and high grade prostate cancer, methods of determining predisposition to prostate cancer, methods of monitoring progression/regression of prostate cancer, methods of assessing efficacy of compositions for treating prostate cancer, methods of screening compositions for activity in modulating biomarkers of prostate cancer, methods of treating prostate cancer, as well as other methods based on biomarkers of prostate cancer. Prior to describing this invention in further detail, however, the following terms will first be defined. 
     DEFINITIONS 
     “Biomarker” means a compound, preferably a metabolite, that is differentially present (i.e., increased or decreased) in a biological sample from a subject or a group of subjects having a first phenotype (e.g., having a disease) as compared to a biological sample from a subject or group of subjects having a second phenotype (e.g., not having the disease). A biomarker may be differentially present at any level, but is generally present at a level that is increased by at least 5%, by at least 10%, by at least 15%, by at least 20%, by at least 25%, by at least 30%, by at least 35%, by at least 40%, by at least 45%, by at least 50%, by at least 55%, by at least 60%, by at least 65%, by at least 70%, by at least 75%, by at least 80%, by at least 85%, by at least 90%, by at least 95%, by at least 100%, by at least 110%, by at least 120%, by at least 130%, by at least 140%, by at least 150%, or more; or is generally present at a level that is decreased by at least 5%, by at least 10%, by at least 15%, by at least 20%, by at least 25%, by at least 30%, by at least 35%, by at least 40%, by at least 45%, by at least 50%, by at least 55%, by at least 60%, by at least 65%, by at least 70%, by at least 75%, by at least 80%, by at least 85%, by at least 90%, by at least 95%, or by 100% (i.e., absent). A biomarker is preferably differentially present at a level that is statistically significant (i.e., a p-value less than 0.05 and/or a q-value of less than 0.10 as determined using either Welch&#39;s T-test or Wilcoxon&#39;s rank-sum Test). 
     The “level” of one or more biomarkers means the absolute or relative amount or concentration of the biomarker in the sample. 
     “Sample” or “biological sample” means biological material isolated from a subject. The biological sample may contain any biological material suitable for detecting the desired biomarkers, and may comprise cellular and/or non-cellular material from the subject. The sample can be isolated from any suitable biological tissue or fluid such as, for example, prostate tissue, blood, blood plasma, urine, or cerebral spinal fluid (CSF). 
     “Subject” means any animal, but is preferably a mammal, such as, for example, a human, monkey, mouse, or rabbit. 
     A “reference level” of a biomarker means a level of the biomarker that is indicative of a particular disease state, phenotype, or lack thereof, as well as combinations of disease states, phenotypes, or lack thereof. A “positive” reference level of a biomarker means a level that is indicative of a particular disease state or phenotype. A “negative” reference level of a biomarker means a level that is indicative of a lack of a particular disease state or phenotype. For example, a “prostate cancer-positive reference level” of a biomarker means a level of a biomarker that is indicative of a positive diagnosis of prostate cancer in a subject, and a “prostate cancer-negative reference level” of a biomarker means a level of a biomarker that is indicative of a negative diagnosis of prostate cancer in a subject. A “reference level” of a biomarker may be an absolute or relative amount or concentration of the biomarker, a presence or absence of the biomarker, a range of amount or concentration of the biomarker, a minimum and/or maximum amount or concentration of the biomarker, a mean amount or concentration of the biomarker, and/or a median amount or concentration of the biomarker; and, in addition, “reference levels” of combinations of biomarkers may also be ratios of absolute or relative amounts or concentrations of two or more biomarkers with respect to each other. Appropriate positive and negative reference levels of biomarkers for a particular disease state, phenotype, or lack thereof may be determined by measuring levels of desired biomarkers in one or more appropriate subjects, and such reference levels may be tailored to specific populations of subjects (e.g., a reference level may be age-matched so that comparisons may be made between biomarker levels in samples from subjects of a certain age and reference levels for a particular disease state, phenotype, or lack thereof in a certain age group). Such reference levels may also be tailored to specific techniques that are used to measure levels of biomarkers in biological samples (e.g., LC-MS, GC-MS, etc.), where the levels of biomarkers may differ based on the specific technique that is used. 
     “Non-biomarker compound” means a compound that is not differentially present in a biological sample from a subject or a group of subjects having a first phenotype (e.g., having a first disease) as compared to a biological sample from a subject or group of subjects having a second phenotype (e.g., not having the first disease). Such non-biomarker compounds may, however, be biomarkers in a biological sample from a subject or a group of subjects having a third phenotype (e.g., having a second disease) as compared to the first phenotype (e.g., having the first disease) or the second phenotype (e.g., not having the first disease). 
     “Metabolite”, or “small molecule”, means organic and inorganic molecules which are present in a cell. The term does not include large macromolecules, such as large proteins (e.g., proteins with molecular weights over 2,000, 3,000, 4,000, 5,000, 6,000, 7,000, 8,000, 9,000, or 10,000), large nucleic acids (e.g., nucleic acids with molecular weights of over 2,000, 3,000, 4,000, 5,000, 6,000, 7,000, 8,000, 9,000, or 10,000), or large polysaccharides (e.g., polysaccharides with a molecular weights of over 2,000, 3,000, 4,000, 5,000, 6,000, 7,000, 8,000, 9,000, or 10,000). The small molecules of the cell are generally found free in solution in the cytoplasm or in other organelles, such as the mitochondria, where they form a pool of intermediates which can be metabolized further or used to generate large molecules, called macromolecules. The term “small molecules” includes signaling molecules and intermediates in the chemical reactions that transform energy derived from food into usable forms. Examples of small molecules include sugars, fatty acids, amino acids, nucleotides, intermediates formed during cellular processes, and other small molecules found within the cell. 
     “Metabolic profile”, or “small molecule profile”, means a complete or partial inventory of small molecules within a targeted cell, tissue, organ, organism, or fraction thereof (e.g., cellular compartment). The inventory may include the quantity and/or type of small molecules present. The “small molecule profile” may be determined using a single technique or multiple different techniques. 
     “Metabolome” means all of the small molecules present in a given organism. 
     “Prostate cancer” refers to a disease in which cancer develops in the prostate, a gland in the male reproductive system. “Low grade” or “lower grade” prostate cancer refers to non-metastatic prostate cancer, including malignant tumors with low potential for metastisis (i.e. prostate cancer that is considered to be less aggressive). “High grade” or “higher grade” prostate cancer refers to prostate cancer that has metastasized in a subject, including malignant tumors with high potential for metastisis (prostate cancer that is considered to be aggressive). 
     I. Biomarkers 
     The prostate cancer biomarkers described herein were discovered using metabolomic profiling techniques. Such metabolomic profiling techniques are described in more detail in the Examples set forth below as well as in U.S. Pat. No. 7,005,255 and U.S. patent application Ser. Nos. 11/357,732, 10/695,265 (Publication No. 2005/0014132), 11/301,077 (Publication No. 2006/0134676), 11/301,078 (Publication No. 2006/0134677), 11/301,079 (Publication No. 2006/0134678), and 11/405,033, the entire contents of which are hereby incorporated herein by reference. 
     Generally, metabolic profiles were determined for biological samples from human subjects diagnosed with prostate cancer as well as from one or more other groups of human subjects (e.g., healthy control subjects not diagnosed with prostate cancer), as well as from human subjects diagnosed with lower grade prostate cancer and human subjects diagnosed with metastatic/high grade prostate cancer. The metabolic profile for biological samples from a subject having prostate cancer was compared to the metabolic profile for biological samples from the one or more other groups of subjects. Those molecules differentially present, including those molecules differentially present at a level that is statistically significant, in the metabolic profile of samples from subjects with prostate cancer as compared to another group (e.g., healthy control subjects not diagnosed with prostate cancer) were identified as biomarkers to distinguish those groups. In addition, those molecules differentially present, including those molecules differentially present at a level that is statistically significant, in the metabolic profile of samples from subjects with low grade prostate cancer as compared to high grade prostate cancer were also identified as biomarkers to distinguish those groups. 
     The biomarkers are discussed in more detail herein. The biomarkers that were discovered correspond with the following group(s):
         Biomarkers for distinguishing subjects having prostate cancer vs. control subjects not diagnosed with prostate cancer (see Tables 1, 2, 4, 5, 6, 7, 9, 10, 15, 18, 22, 24);   Biomarkers for distinguishing subjects having low grade prostate cancer vs. control subjects not diagnosed with prostate cancer (see Tables 1, 6, 9, 22);   Biomarkers for distinguishing subjects having metastatic/high grade prostate cancer vs. control subjects not diagnosed with prostate cancer (see Tables 2, 7, 10, 24);   Biomarkers for distinguishing subjects having metastatic/high grade prostate cancer vs. subjects having low grade prostate cancer (see Tables 3, 8, 11, 20, 26).       

     Although the identities of some of the biomarkers compounds are not known at this time, such identities are not necessary for the identification of the biomarkers in biological samples from subjects, as the “unnamed” compounds have been sufficiently characterized by analytical techniques to allow such identification. The analytical characterization of all such “unnamed” compounds is listed in the Examples. Such “unnamed” biomarkers are designated herein using the nomenclature “Metabolite” followed by a specific metabolite number. 
     IIA. Diagnosis of Prostate Cancer 
     The identification of biomarkers for prostate cancer allows for the diagnosis of (or for aiding in the diagnosis of) prostate cancer in subjects presenting one or more symptoms of prostate cancer. A method of diagnosing (or aiding in diagnosing) whether a subject has prostate cancer comprises (1) analyzing a biological sample from a subject to determine the level(s) of one or more biomarkers of prostate cancer in the sample and (2) comparing the level(s) of the one or more biomarkers in the sample to prostate cancer-positive and/or prostate cancer-negative reference levels of the one or more biomarkers in order to diagnose (or aid in the diagnosis of) whether the subject has prostate cancer. The one or more biomarkers that are used are selected from Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 22, and/or 24 and combinations thereof. When such a method is used to aid in the diagnosis of prostate cancer, the results of the method may be used along with other methods (or the results thereof) useful in the clinical determination of whether a subject has prostate cancer. 
     Any suitable method may be used to analyze the biological sample in order to determine the level(s) of the one or more biomarkers in the sample. Suitable methods include chromatography (e.g., HPLC, gas chromatography, liquid chromatography), mass spectrometry (e.g., MS, MS-MS), enzyme-linked immunosorbent assay (ELISA), antibody linkage, other immunochemical techniques, and combinations thereof. Further, the level(s) of the one or more biomarkers may be measured indirectly, for example, by using an assay that measures the level of a compound (or compounds) that correlates with the level of the biomarker(s) that are desired to be measured. 
     The levels of one or more of the biomarkers of Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 22, and/or 24 may be determined in the methods of diagnosing and methods of aiding in diagnosing whether a subject has prostate cancer. For example, the level(s) of one biomarker, two or more biomarkers, three or more biomarkers, four or more biomarkers, five or more biomarkers, six or more biomarkers, seven or more biomarkers, eight or more biomarkers, nine or more biomarkers, ten or more biomarkers, etc., including a combination of all of the biomarkers in Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 22, and/or 24 or any fraction thereof, may be determined and used in such methods. Determining levels of combinations of the biomarkers may allow greater sensitivity and specificity in diagnosing prostate cancer and aiding in the diagnosis of prostate cancer, and may allow better differentiation of prostate cancer from other prostate disorders (e.g. benign prostatic hypertrophy (BPH), prostatitis, etc.) or other cancers that may have similar or overlapping biomarkers to prostate cancer (as compared to a subject not having prostate cancer). For example, ratios of the levels of certain biomarkers (and non-biomarker compounds) in biological samples may allow greater sensitivity and specificity in diagnosing prostate cancer and aiding in the diagnosis of prostate cancer and may allow better differentiation of prostate cancer from other cancers or other disorders of the prostate that may have similar or overlapping biomarkers to prostate cancer (as compared to a subject not having prostate cancer). 
     One or more biomarkers that are specific for diagnosing prostate cancer (or aiding in diagnosing prostate cancer) in a certain type of sample (e.g., prostate tissue sample, urine sample, or blood plasma sample) may also be used. For example, when the biological sample is prostate tissue, one or more biomarkers listed in Tables 1, 2, 13, and/or 15, may be used to diagnose (or aid in diagnosing) whether a subject has prostate cancer. When the biological sample is blood plasma, one or more biomarkers listed in Tables 4, 6, 7, 22, and/or 24 may be used to diagnose (or aid in diagnosing) whether a subject has prostate cancer. When the biological sample is urine, one or more biomarkers listed in Tables 5, 9, 10, and/or 18 may be used to diagnose (or aid in diagnosing) whether a subject has prostate cancer. 
     After the level(s) of the one or more biomarkers in the sample are determined, the level(s) are compared to prostate cancer-positive and/or prostate cancer-negative reference levels to aid in diagnosing or to diagnose whether the subject has prostate cancer. Levels of the one or more biomarkers in a sample matching the prostate cancer-positive reference levels (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of a diagnosis of prostate cancer in the subject. Levels of the one or more biomarkers in a sample matching the prostate cancer-negative reference levels (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of a diagnosis of no prostate cancer in the subject. In addition, levels of the one or more biomarkers that are differentially present (especially at a level that is statistically significant) in the sample as compared to prostate cancer-negative reference levels are indicative of a diagnosis of prostate cancer in the subject. Levels of the one or more biomarkers that are differentially present (especially at a level that is statistically significant) in the sample as compared to prostate cancer-positive reference levels are indicative of a diagnosis of no prostate cancer in the subject. 
     The level(s) of the one or more biomarkers may be compared to prostate cancer-positive and/or prostate cancer-negative reference levels using various techniques, including a simple comparison (e.g., a manual comparison) of the level(s) of the one or more biomarkers in the biological sample to prostate cancer-positive and/or prostate cancer-negative reference levels. The level(s) of the one or more biomarkers in the biological sample may also be compared to prostate cancer-positive and/or prostate cancer-negative reference levels using one or more statistical analyses (e.g., t-test, Welch&#39;s T-test, Wilcoxon&#39;s rank sum test, random forest). 
     In addition, the biological samples may be analyzed to determine the level(s) of one or more non-biomarker compounds. The level(s) of such non-biomarker compounds may also allow differentiation of prostate cancer from other prostate disorders that may have similar or overlapping biomarkers to prostate cancer (as compared to a subject not having a prostate disorder). For example, a known non-biomarker compound present in biological samples of subjects having prostate cancer and subjects not having prostate cancer could be monitored to verify a diagnosis of prostate cancer as compared to a diagnosis of another prostate disorder when biological samples from subjects having the prostate disorder do not have the non-biomarker compound. 
     The methods of diagnosing (or aiding in diagnosing) whether a subject has prostate cancer may also be conducted specifically to diagnose (or aid in diagnosing) whether a subject has low grade prostate cancer and/or high grade prostate cancer. Such methods comprise (1) analyzing a biological sample from a subject to determine the level(s) of one or more biomarkers of low grade prostate cancer (and/or high grade prostate cancer) in the sample and (2) comparing the level(s) of the one or more biomarkers in the sample to low grade prostate cancer-positive and/or low grade prostate cancer-negative reference levels (or high grade prostate cancer-positive and/or high grade prostate cancer-negative reference levels) in order to diagnose (or aid in the diagnosis of) whether the subject has low grade prostate cancer (or high grade prostate cancer). Biomarker specific for low grade prostate cancer are listed in Tables 1, 6, 9, 22 and biomarkers specific for high grade prostate cancer are listed in Tables 2, 7, 10, 24. 
     IIB. Methods of Distinguishing Low Grade Prostate Cancer from High Grade Prostate Cancer 
     The identification of biomarkers for distinguishing low grade prostate cancer versus high grade prostate cancer allows low grade prostate cancer and high grade prostate cancer to be distinguished in patients. A method of distinguishing low grade prostate cancer from high grade prostate cancer in a subject having prostate cancer comprises (1) analyzing a biological sample from a subject to determine the level(s) in the sample of one or more biomarkers of low grade prostate cancer that distinguish over high grade prostate cancer and/or one or more biomarkers of high grade prostate cancer that distinguish over low grade prostate cancer, and (2) comparing the level(s) of the one or more biomarkers in the sample to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer of the one or more biomarkers in order to determine whether the subject has low grade or high grade prostate cancer. The one or more biomarkers that are used are selected from Tables 3, 8, 11, 20, and/or 26 and combinations thereof. 
     Any suitable method may be used to analyze the biological sample in order to determine the level(s) of the one or more biomarkers in the sample. Suitable methods include chromatography (e.g., HPLC, gas chromatography, liquid chromatography), mass spectrometry (e.g., MS, MS-MS), enzyme-linked immunosorbent assay (ELISA), antibody linkage, other immunochemical techniques, and combinations thereof. Further, the level(s) of the one or more biomarkers may be measured indirectly, for example, by using an assay that measures the level of a compound (or compounds) that correlates with the level of the biomarker(s) that are desired to be measured. 
     The levels of one or more of the biomarkers of Tables 3, 8, 11, 20, and/or 26 may be determined in the methods of diagnosing and methods of aiding in diagnosing whether a subject has prostate cancer. For example, the level(s) of one biomarker, two or more biomarkers, three or more biomarkers, four or more biomarkers, five or more biomarkers, six or more biomarkers, seven or more biomarkers, eight or more biomarkers, nine or more biomarkers, ten or more biomarkers, etc., including a combination of all of the biomarkers in Tables 3, 8, 11, 20, and/or 26 or any fraction thereof, may be determined and used in such methods. Determining levels of combinations of the biomarkers may allow greater sensitivity and specificity in distinguishing between low grade and high grade prostate cancer. 
     One or more biomarkers that are specific for distinguishing between low grade and high grade prostate cancer in a certain type of sample (e.g., prostate tissue sample, urine sample, or blood plasma sample) may also be used. For example, when the biological sample is prostate tissue, one or more biomarkers listed in Table 3 may be used. When the biological sample is blood plasma, one or more biomarkers listed in Table 8 or 26 may be used. When the biological sample is urine, one or more biomarkers listed in Table 11 or 20 may be used. 
     After the level(s) of the one or more biomarkers in the sample are determined, the level(s) are compared to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer-negative and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer of the one or more biomarkers in order to determine whether the subject has low grade or high grade prostate cancer. Levels of the one or more biomarkers in a sample matching the low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of low-grade prostate cancer in the subject. Levels of the one or more biomarkers in a sample matching the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of high-grade prostate cancer in the subject. If the level(s) of the one or more biomarkers are more similar to the low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (or less similar to the high grade prostate cancer-positive reference levels), then the results are indicative of low grade prostate cancer in the subject. If the level(s) of the one or more biomarkers are more similar to the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer (or less similar to the low grade prostate cancer-positive reference levels), then the results are indicative of high grade prostate cancer in the subject. 
     The level(s) of the one or more biomarkers may be compared to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer using various techniques, including a simple comparison (e.g., a manual comparison) of the level(s) of the one or more biomarkers in the biological sample to low grade prostate cancer-positive and/or high grade prostate cancer-positive reference levels. The level(s) of the one or more biomarkers in the biological sample may also be compared to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer using one or more statistical analyses (e.g., t-test, Welch&#39;s T-test, Wilcoxon&#39;s rank sum test, random forest). 
     In addition, the biological samples may be analyzed to determine the level(s) of one or more non-biomarker compounds. The level(s) of such non-biomarker compounds may also allow differentiation of low grade prostate cancer from high grade prostate cancer. 
     III. Methods of Determining Predisposition to Prostate Cancer 
     The identification of biomarkers for prostate cancer also allows for the determination of whether a subject having no symptoms of prostate cancer is predisposed to developing prostate cancer. A method of determining whether a subject having no symptoms of prostate cancer is predisposed to developing prostate cancer comprises (1) analyzing a biological sample from a subject to determine the level(s) of one or more biomarkers listed in Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 22, and/or 24 in the sample and (2) comparing the level(s) of the one or more biomarkers in the sample to prostate cancer-positive and/or prostate cancer-negative reference levels of the one or more biomarkers in order to determine whether the subject is predisposed to developing prostate cancer. The results of the method may be used along with other methods (or the results thereof) useful in the clinical determination of whether a subject is predisposed to developing prostate cancer. 
     As described above in connection with methods of diagnosing (or aiding in the diagnosis of) prostate cancer, any suitable method may be used to analyze the biological sample in order to determine the level(s) of the one or more biomarkers in the sample. 
     As with the methods of diagnosing (or aiding in the diagnosis of) prostate cancer described above, the level(s) of one biomarker, two or more biomarkers, three or more biomarkers, four or more biomarkers, five or more biomarkers, six or more biomarkers, seven or more biomarkers, eight or more biomarkers, nine or more biomarkers, ten or more biomarkers, etc., including a combination of all of the biomarkers in Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 22, and/or 24 or any fraction thereof, may be determined and used in methods of determining whether a subject having no symptoms of prostate cancer is predisposed to developing prostate cancer. 
     After the level(s) of the one or more biomarkers in the sample are determined, the level(s) are compared to prostate cancer-positive and/or prostate cancer-negative reference levels in order to predict whether the subject is predisposed to developing prostate cancer. Levels of the one or more biomarkers in a sample matching the prostate cancer-positive reference levels (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of the subject being predisposed to developing prostate cancer. Levels of the one or more biomarkers in a sample matching the prostate cancer-negative reference levels (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of the subject not being predisposed to developing prostate cancer. In addition, levels of the one or more biomarkers that are differentially present (especially at a level that is statistically significant) in the sample as compared to prostate cancer-negative reference levels are indicative of the subject being predisposed to developing prostate cancer. Levels of the one or more biomarkers that are differentially present (especially at a level that is statistically significant) in the sample as compared to prostate cancer-positive reference levels are indicative of the subject not being predisposed to developing prostate cancer. 
     Furthermore, it may also be possible to determine reference levels specific to assessing whether or not a subject that does not have prostate cancer is predisposed to developing prostate cancer. For example, it may be possible to determine reference levels of the biomarkers for assessing different degrees of risk (e.g., low, medium, high) in a subject for developing prostate cancer. Such reference levels could be used for comparison to the levels of the one or more biomarkers in a biological sample from a subject. 
     As with the methods described above, the level(s) of the one or more biomarkers may be compared to prostate cancer-positive and/or prostate cancer-negative reference levels using various techniques, including a simple comparison, one or more statistical analyses, and combinations thereof. 
     As with the methods of diagnosing (or aiding in diagnosing) whether a subject has prostate cancer, the methods of determining whether a subject having no symptoms of prostate cancer is predisposed to developing prostate cancer may further comprise analyzing the biological sample to determine the level(s) of one or more non-biomarker compounds. 
     The methods of determining whether a subject having no symptoms of prostate cancer is predisposed to developing prostate cancer may also be conducted specifically to determine whether a subject having no symptoms of prostate cancer is predisposed to developing low grade prostate cancer and/or high grade prostate cancer. Biomarker specific for low grade prostate cancer are listed in Tables 1, 6, 9, and 22 and biomarkers specific for high grade prostate cancer are listed in Tables 2, 7, 10, and 24. 
     In addition, methods of determining whether a subject having low grade prostate cancer is predisposed to developing high grade prostate cancer may be conducted using one or more biomarkers selected from Tables 3, 8, 11, 20, and 26. 
     IV. Methods of Monitoring Progression/Regression of Prostate Cancer 
     The identification of biomarkers for prostate cancer also allows for monitoring progression/regression of prostate cancer in a subject. A method of monitoring the progression/regression of prostate cancer in a subject comprises (1) analyzing a first biological sample from a subject to determine the level(s) of one or more biomarkers for prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26, the first sample obtained from the subject at a first time point, (2) analyzing a second biological sample from a subject to determine the level(s) of the one or more biomarkers, the second sample obtained from the subject at a second time point, and (3) comparing the level(s) of one or more biomarkers in the first sample to the level(s) of the one or more biomarkers in the second sample in order to monitor the progression/regression of prostate cancer in the subject. The results of the method are indicative of the course of prostate cancer (i.e., progression or regression, if any change) in the subject. 
     The change (if any) in the level(s) of the one or more biomarkers over time may be indicative of progression or regression of prostate cancer in the subject. In order to characterize the course of prostate cancer in the subject, the level(s) of the one or more biomarkers in the first sample, the level(s) of the one or more biomarkers in the second sample, and/or the results of the comparison of the levels of the biomarkers in the first and second samples may be compared to prostate cancer-positive, prostate cancer-negative, low grade prostate cancer-positive, low grade prostate cancer-negative, high-grade prostate cancer-positive, and/or high grade prostate cancer-negative reference levels as well as low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer. If the comparisons indicate that the level(s) of the one or more biomarkers are increasing or decreasing over time (e.g., in the second sample as compared to the first sample) to become more similar to the prostate cancer-positive reference levels (or less similar to the prostate cancer-negative reference levels), to the high grade prostate cancer reference levels, or, when the subject initially has low grade prostate cancer, to the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer, then the results are indicative of prostate cancer progression. If the comparisons indicate that the level(s) of the one or more biomarkers are increasing or decreasing over time to become more similar to the prostate cancer-negative reference levels (or less similar to the prostate cancer-positive reference levels), or, when the subject initially has high grade prostate cancer, to low grade prostate cancer reference levels and/or to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer, then the results are indicative of prostate cancer regression. 
     As with the other methods described herein, the comparisons made in the methods of monitoring progression/regression of prostate cancer in a subject may be carried out using various techniques, including simple comparisons, one or more statistical analyses, and combinations thereof. 
     The results of the method may be used along with other methods (or the results thereof) useful in the clinical monitoring of progression/regression of prostate cancer in a subject. 
     As described above in connection with methods of diagnosing (or aiding in the diagnosis of) prostate cancer, any suitable method may be used to analyze the biological samples in order to determine the level(s) of the one or more biomarkers in the samples. In addition, the level(s) one or more biomarkers, including a combination of all of the biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 or any fraction thereof, may be determined and used in methods of monitoring progression/regression of prostate cancer in a subject. 
     Such methods could be conducted to monitor the course of prostate cancer in subjects having prostate cancer or could be used in subjects not having prostate cancer (e.g., subjects suspected of being predisposed to developing prostate cancer) in order to monitor levels of predisposition to prostate cancer. 
     V. Methods of Assessing Efficacy of Compositions for Treating Prostate Cancer 
     The identification of biomarkers for prostate cancer also allows for assessment of the efficacy of a composition for treating prostate cancer as well as the assessment of the relative efficacy of two or more compositions for treating prostate cancer. Such assessments may be used, for example, in efficacy studies as well as in lead selection of compositions for treating prostate cancer. 
     A method of assessing the efficacy of a composition for treating prostate cancer comprises (1) analyzing, from a subject having prostate cancer and currently or previously being treated with a composition, a biological sample to determine the level(s) of one or more biomarkers selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26, and (2) comparing the level(s) of the one or more biomarkers in the sample to (a) level(s) of the one or more biomarkers in a previously-taken biological sample from the subject, wherein the previously-taken biological sample was obtained from the subject before being treated with the composition, (b) prostate cancer-positive reference levels (including low grade prostate cancer-positive and/or high grade prostate cancer-positive reference levels) of the one or more biomarkers, (c) prostate cancer-negative reference levels (including low grade prostate cancer-negative and/or high grade prostate cancer-negative reference levels) of the one or more biomarkers, (d) low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer, and/or (e) high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer. The results of the comparison are indicative of the efficacy of the composition for treating prostate cancer. 
     Thus, in order to characterize the efficacy of the composition for treating prostate cancer, the level(s) of the one or more biomarkers in the biological sample are compared to (1) prostate cancer-positive reference levels, (2) prostate cancer-negative reference levels, (3) previous levels of the one or more biomarkers in the subject before treatment with the composition, (4) low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer, and/or (5) high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer. 
     When comparing the level(s) of the one or more biomarkers in the biological sample (from a subject having prostate cancer and currently or previously being treated with a composition) to prostate cancer-positive reference levels and/or prostate cancer-negative reference levels, level(s) in the sample matching the prostate cancer-negative reference levels (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of the composition having efficacy for treating prostate cancer. Levels of the one or more biomarkers in the sample matching the prostate cancer-positive reference levels (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of the composition not having efficacy for treating prostate cancer. The comparisons may also indicate degrees of efficacy for treating prostate cancer based on the level(s) of the one or more biomarkers. 
     When comparing the level(s) of the one or more biomarkers in the biological sample (from a subject having high grade prostate cancer and currently or previously being treated with a composition) low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer, level(s) in the sample matching the low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of the composition having efficacy for treating prostate cancer. Levels of the one or more biomarkers in the sample matching the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer (e.g., levels that are the same as the reference levels, substantially the same as the reference levels, above and/or below the minimum and/or maximum of the reference levels, and/or within the range of the reference levels) are indicative of the composition not having efficacy for treating prostate cancer. 
     When the level(s) of the one or more biomarkers in the biological sample (from a subject having prostate cancer and currently or previously being treated with a composition) are compared to level(s) of the one or more biomarkers in a previously-taken biological sample from the subject before treatment with the composition, any changes in the level(s) of the one or more biomarkers are indicative of the efficacy of the composition for treating prostate cancer. That is, if the comparisons indicate that the level(s) of the one or more biomarkers have increased or decreased after treatment with the composition to become more similar to the prostate cancer-negative reference levels (or less similar to the prostate cancer-positive reference levels) or, when the subject initially has high grade prostate cancer, the level(s) have increased or decreased to become more similar to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (or less similar to the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer), then the results are indicative of the composition having efficacy for treating prostate cancer. If the comparisons indicate that the level(s) of the one or more biomarkers have not increased or decreased after treatment with the composition to become more similar to the prostate cancer-negative reference levels (or less similar to the prostate cancer-positive reference levels) or, when the subject initially has high grade prostate cancer, the level(s) have not increased or decreased to become more similar to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (or less similar to the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer), then the results are indicative of the composition not having efficacy for treating prostate cancer. The comparisons may also indicate degrees of efficacy for treating prostate cancer based on the amount of changes observed in the level(s) of the one or more biomarkers after treatment. In order to help characterize such a comparison, the changes in the level(s) of the one or more biomarkers, the level(s) of the one or more biomarkers before treatment, and/or the level(s) of the one or more biomarkers in the subject currently or previously being treated with the composition may be compared to prostate cancer-positive reference levels (including low grade and high grade prostate cancer-positive reference levels), prostate cancer-negative reference levels (including low grade and high grade prostate cancer-negative reference levels), low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer, and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer. 
     Another method for assessing the efficacy of a composition in treating prostate cancer comprises (1) analyzing a first biological sample from a subject to determine the level(s) of one or more biomarkers selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26, the first sample obtained from the subject at a first time point, (2) administering the composition to the subject, (3) analyzing a second biological sample from a subject to determine the level(s) of the one or more biomarkers, the second sample obtained from the subject at a second time point after administration of the composition, and (4) comparing the level(s) of one or more biomarkers in the first sample to the level(s) of the one or more biomarkers in the second sample in order to assess the efficacy of the composition for treating prostate cancer. As indicated above, if the comparison of the samples indicates that the level(s) of the one or more biomarkers have increased or decreased after administration of the composition to become more similar to the prostate cancer-negative reference levels (or less similar to the prostate cancer-positive reference levels) or, when the subject initially has high grade prostate cancer, if the level(s) have increased or decreased to become more similar to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (or less similar to the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer), then the results are indicative of the composition having efficacy for treating prostate cancer. If the comparisons indicate that the level(s) of the one or more biomarkers have not increased or decreased after treatment with the composition to become more similar to the prostate cancer-negative reference levels (or less similar to the prostate cancer-positive reference levels) or, when the subject initially has high grade prostate cancer, the level(s) have not increased or decreased to become more similar to low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer (or less similar to the high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer), then the results are indicative of the composition not having efficacy for treating prostate cancer. The comparison may also indicate a degree of efficacy for treating prostate cancer based on the amount of changes observed in the level(s) of the one or more biomarkers after administration of the composition as discussed above. 
     A method of assessing the relative efficacy of two or more compositions for treating prostate cancer comprises (1) analyzing, from a first subject having prostate cancer and currently or previously being treated with a first composition, a first biological sample to determine the level(s) of one or more biomarkers selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 (2) analyzing, from a second subject having prostate cancer and currently or previously being treated with a second composition, a second biological sample to determine the level(s) of the one or more biomarkers, and (3) comparing the level(s) of one or more biomarkers in the first sample to the level(s) of the one or more biomarkers in the second sample in order to assess the relative efficacy of the first and second compositions for treating prostate cancer. The results are indicative of the relative efficacy of the two compositions, and the results (or the levels of the one or more biomarkers in the first sample and/or the level(s) of the one or more biomarkers in the second sample) may be compared to prostate cancer-positive reference levels (including low grade and high grade prostate cancer-positive reference levels), prostate cancer-negative reference levels (including low grade and high grade prostate cancer-negative reference levels), low grade prostate cancer-positive reference levels that distinguish over high grade prostate cancer, and/or high grade prostate cancer-positive reference levels that distinguish over low grade prostate cancer to aid in characterizing the relative efficacy. 
     Each of the methods of assessing efficacy may be conducted on one or more subjects or one or more groups of subjects (e.g., a first group being treated with a first composition and a second group being treated with a second composition). 
     As with the other methods described herein, the comparisons made in the methods of assessing efficacy (or relative efficacy) of compositions for treating prostate cancer may be carried out using various techniques, including simple comparisons, one or more statistical analyses, and combinations thereof. Any suitable method may be used to analyze the biological samples in order to determine the level(s) of the one or more biomarkers in the samples. In addition, the level(s) of one or more biomarkers, including a combination of all of the biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 or any fraction thereof, may be determined and used in methods of assessing efficacy (or relative efficacy) of compositions for treating prostate cancer. 
     Finally, the methods of assessing efficacy (or relative efficacy) of one or more compositions for treating prostate cancer may further comprise analyzing the biological sample to determine the level(s) of one or more non-biomarker compounds. The non-biomarker compounds may then be compared to reference levels of non-biomarker compounds for subjects having (or not having) prostate cancer. 
     VI. Methods of Screening a Composition for Activity in Modulating Biomarkers Associated with Prostate Cancer 
     The identification of biomarkers for prostate cancer also allows for the screening of compositions for activity in modulating biomarkers associated with prostate cancer, which may be useful in treating prostate cancer. Methods of screening compositions useful for treatment of prostate cancer comprise assaying test compositions for activity in modulating the levels of one or more biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26. Such screening assays may be conducted in vitro and/or in vivo, and may be in any form known in the art useful for assaying modulation of such biomarkers in the presence of a test composition such as, for example, cell culture assays, organ culture assays, and in vivo assays (e.g., assays involving animal models). 
     In one embodiment, a method for screening a composition for activity in modulating one or more biomarkers of prostate cancer comprises (1) contacting one or more cells with a composition, (2) analyzing at least a portion of the one or more cells or a biological sample associated with the cells to determine the level(s) of one or more biomarkers of prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26; and (3) comparing the level(s) of the one or more biomarkers with predetermined standard levels for the one or more biomarkers to determine whether the composition modulated the level(s) of the one or more biomarkers. As discussed above, the cells may be contacted with the composition in vitro and/or in vivo. The predetermined standard levels for the one or more biomarkers may be the levels of the one or more biomarkers in the one or more cells in the absence of the composition. The predetermined standard levels for the one or more biomarkers may also be the level(s) of the one or more biomarkers in control cells not contacted with the composition. 
     In addition, the methods may further comprise analyzing at least a portion of the one or more cells or a biological sample associated with the cells to determine the level(s) of one or more non-biomarker compounds of prostate cancer. The levels of the non-biomarker compounds may then be compared to predetermined standard levels of the one or more non-biomarker compounds. 
     Any suitable method may be used to analyze at least a portion of the one or more cells or a biological sample associated with the cells in order to determine the level(s) of the one or more biomarkers (or levels of non-biomarker compounds). Suitable methods include chromatography (e.g., HPLC, gas chromatograph, liquid chromatography), mass spectrometry (e.g., MS, MS-MS), ELISA, antibody linkage, other immunochemical techniques, and combinations thereof. Further, the level(s) of the one or more biomarkers (or levels of non-biomarker compounds) may be measured indirectly, for example, by using an assay that measures the level of a compound (or compounds) that correlates with the level of the biomarker(s) (or non-biomarker compounds) that are desired to be measured. 
     VII. Method of Identifying Potential Drug Targets 
     The identification of biomarkers for prostate cancer also allows for the identification of potential drug targets for prostate cancer. A method for identifying a potential drug target for prostate cancer comprises (1) identifying one or more biochemical pathways associated with one or more biomarkers for prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 and (2) identifying a protein (e.g., an enzyme) affecting at least one of the one or more identified biochemical pathways, the protein being a potential drug target for prostate cancer. 
     Another method for identifying a potential drug target for prostate cancer comprises (1) identifying one or more biochemical pathways associated with one or more biomarkers for prostate cancer selected from Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 and one or more non-biomarker compounds of prostate cancer and (2) identifying a protein affecting at least one of the one or more identified biochemical pathways, the protein being a potential drug target for prostate cancer. 
     One or more biochemical pathways (e.g., biosynthetic and/or metabolic (catabolic) pathway) are identified that are associated with one or more biomarkers (or non-biomarker compounds). After the biochemical pathways are identified, one or more proteins affecting at least one of the pathways are identified. Preferably, those proteins affecting more than one of the pathways are identified. 
     A build-up of one metabolite (e.g., a pathway intermediate) may indicate the presence of a ‘block’ downstream of the metabolite and the block may result in a low/absent level of a downstream metabolite (e.g. product of a biosynthetic pathway). In a similar manner, the absence of a metabolite could indicate the presence of a ‘block’ in the pathway upstream of the metabolite resulting from inactive or non-functional enzyme(s) or from unavailability of biochemical intermediates that are required substrates to produce the product. Alternatively, an increase in the level of a metabolite could indicate a genetic mutation that produces an aberrant protein which results in the over-production and/or accumulation of a metabolite which then leads to an alteration of other related biochemical pathways and result in dysregulation of the normal flux through the pathway; further, the build-up of the biochemical intermediate metabolite may be toxic or may compromise the production of a necessary intermediate for a related pathway. It is possible that the relationship between pathways is currently unknown and this data could reveal such a relationship. 
     For example, the data indicates that metabolites in the biochemical pathways involving nitrogen excretion, amino acid metabolism, energy metabolism, oxidative stress, purine metabolism and bile acid metabolism are enriched in prostate cancer subjects. Further, polyamine levels are higher in cancer subjects, which indicates that the level and/or activity of the enzyme ornithine decarboxylase is increased. It is known that polyamines can act as mitotic agents and have been associated with free radical damage. These observations indicate that the pathways leading to the production of polyamines (or to any of the aberrant biomarkers) would provide a number of potential targets useful for drug discovery. 
     The proteins identified as potential drug targets may then be used to identify compositions that may be potential candidates for treating prostate cancer, including compositions for gene therapy. 
     VIII. Methods of Treating Prostate Cancer 
     The identification of biomarkers for prostate cancer also allows for the treatment of prostate cancer. For example, in order to treat a subject having prostate cancer, an effective amount of one or more prostate cancer biomarkers that are lowered in prostate cancer as compared to a healthy subject not having prostate cancer may be administered to the subject. The biomarkers that may be administered may comprise one or more of the biomarkers in Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 20, 22, 24, and/or 26 that are decreased in prostate cancer. In some embodiments, the biomarkers that are administered are one or more biomarkers listed in Tables 1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 18, 20, 22, 24, and/or 26 that are decreased in prostate cancer and that have a p-value less than 0.10. In other embodiments, the biomarkers that are administered are one or biomarkers listed in Tables 1, 2 and/or 3 that are decreased in prostate cancer by at least 5%, by at least 10%, by at least 15%, by at least 20%, by at least 25%, by at least 30%, by at least 35%, by at least 40%, by at least 45%, by at least 50%, by at least 55%, by at least 60%, by at least 65%, by at least 70%, by at least 75%, by at least 80%, by at least 85%, by at least 90%, by at least 95%, or by 100% (i.e., absent). 
     IX. Methods of Using the Prostate Cancer Biomarkers for Other Types of Prostate Cancer 
     It is believed that some of the biomarkers for major prostate cancer described herein may also be biomarkers for other types of cancer, including, for example, lung cancer or kidney cancer. Therefore, it is believed that at least some of the prostate cancer biomarkers may be used in the methods described herein for other types of cancer. That is, the methods described herein with respect to prostate cancer may also be used for diagnosing (or aiding in the diagnosis of) any type of cancer, methods of monitoring progression/regression of any type of cancer, methods of assessing efficacy of compositions for treating any type of cancer, methods of screening a composition for activity in modulating biomarkers associated with any type of cancer, methods of identifying potential drug targets for any type of cancer, and methods of treating any type of cancer. Such methods could be conducted as described herein with respect to prostate cancer. 
     X. Methods of Using the Prostate Cancer Biomarkers for Other Prostate Disorders 
     It is believed that some of the biomarkers for prostate cancer described herein may also be biomarkers for prostate disorders (e.g. prostatitis, benign prostate hypertrophy (BHP)) in general. Therefore, it is believed that at least some of the prostate cancer biomarkers may be used in the methods described herein for prostate disorders in general. That is, the methods described herein with respect to prostate cancer may also be used for diagnosing (or aiding in the diagnosis of) a prostate disorder, methods of monitoring progression/regression of a prostate disorder, methods of assessing efficacy of compositions for treating a prostate disorder, methods of screening a composition for activity in modulating biomarkers associated with a prostate disorder, methods of identifying potential drug targets for prostate disorder, and methods of treating a prostate disorder. Such methods could be conducted as described herein with respect to prostate cancer. 
     XI. Other Methods 
     Other methods of using the biomarkers discussed herein are also contemplated. For example, the methods described in U.S. Pat. No. 7,005,255 and U.S. patent application Ser. No. 10/695,265 may be conducted using a small molecule profile comprising one or more of the biomarkers disclosed herein. 
     In any of the methods listed herein, the biomarkers that are used may be selected from those biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 having p-values of less than 0.05 and/or those biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 having q-values of less than 0.10. The biomarkers that are used in any of the methods described herein may also be selected from those biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 that are decreased in prostate cancer (as compared to the control) or that are decreased in remission (as compared to control or prostate cancer) by at least 5%, by at least 10%, by at least 15%, by at least 20%, by at least 25%, by at least 30%, by at least 35%, by at least 40%, by at least 45%, by at least 50%, by at least 55%, by at least 60%, by at least 65%, by at least 70%, by at least 75%, by at least 80%, by at least 85%, by at least 90%, by at least 95%, or by 100% (i.e., absent); and/or those biomarkers in Tables 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 15, 18, 20, 22, 24, and/or 26 that are increased in prostate cancer (as compared to the control or remission) or that are increased in remission (as compared to the control or prostate cancer) by at least 5%, by at least 10%, by at least 15%, by at least 20%, by at least 25%, by at least 30%, by at least 35%, by at least 40%, by at least 45%, by at least 50%, by at least 55%, by at least 60%, by at least 65%, by at least 70%, by at least 75%, by at least 80%, by at least 85%, by at least 90%, by at least 95%, by at least 100%, by at least 110%, by at least 120%, by at least 130%, by at least 140%, by at least 150%, or more. 
     EXAMPLES 
     The invention will be further explained by the following illustrative examples that are intended to be non-limiting. 
     I. General Methods 
     A. Identification of Metabolic Profiles for Prostate Cancer 
     Each sample was analyzed to determine the concentration of several hundred metabolites. Analytical techniques such as GC-MS (gas chromatography-mass spectrometry) and LC-MS (liquid chromatography-mass spectrometry) were used to analyze the metabolites. Multiple aliquots were simultaneously, and in parallel, analyzed, and, after appropriate quality control (QC), the information derived from each analysis was recombined. Every sample was characterized according to several thousand characteristics, which ultimately amount to several hundred chemical species. The techniques used were able to identify novel and chemically unnamed compounds. 
     B. Statistical Analysis 
     The data was analyzed using T-tests to identify molecules (either known, named metabolites or unnamed metabolites) present at differential levels in a definable population or subpopulation (e.g., biomarkers for prostate cancer biological samples compared to control biological samples or compared to patients in remission from prostate cancer) useful for distinguishing between the definable populations (e.g., prostate cancer and control, low grade prostate cancer and high grade prostate cancer). Other molecules (either known, named metabolites or unnamed metabolites) in the definable population or subpopulation were also identified. 
     Data was also analyzed using Random Forest Analysis. Random forests give an estimate of how well individuals in a new data set can be classified into existing groups. Random forest analysis creates a set of classification trees based on continual sampling of the experimental units and compounds. Then each observation is classified based on the majority votes from all the classification trees. In statistics, a classification tree classifies the observations into groups based on combinations of the variables (in this instance variables are metabolites or compounds). There are many variations on the algorithms used to create trees. A tree algorithm searches for the metabolite (compound) that provides the largest split between the two groups. This produces nodes. Then at each node, the metabolite that provides the best split is used and so on. If the node cannot be improved on, then it stops at that node and any observation in that node is classified as the majority group. 
     Random forests classify based on a large number (e.g. thousands) of trees. A subset of compounds and a subset of observations are used to create each tree. The observations used to create the tree are called the in-bag samples, and the remaining samples are called the out-of-bag samples. The classification tree is created from the in-bag samples, and the out-of-bag samples are predicted from this tree. To get the final classification for an observation, the “votes” for each group are counted based on the times it was an out-of-bag sample. For example, suppose observation  1  was classified as a “Control” by 2,000 trees, but classified as “Disease” by 3,000 trees. Using “majority wins” as the criterion, this sample is classified as “Disease.” 
     The results of the random forest are summarized in a confusion matrix. The rows correspond to the true grouping, and the columns correspond to the classification from the random forest. Thus, the diagonal elements indicate the correct classifications. A 50% error would occur by random chance for 2 groups, 66.67% error for three groups by random chance, etc. The “Out-of-Bag” (OOB) Error rate gives an estimate of how accurately new observations can be predicted using the random forest model (e.g., whether a sample is from a diseased subject or a control subject). 
     It is also of interest to see which variables are more “important” in the final classifications. The “importance plot” shows the top compounds ranked in terms of their importance. There are different criteria for ranking the importance, but the general idea is that removing an important variable will cause a greater decrease in accuracy than a variable that is less important. 
     C. Biomarker Identification 
     Various peaks identified in the analyses (e.g. GC-MS, LC-MS, MS-MS), including those identified as statistically significant, were subjected to a mass spectrometry based chemical identification process. 
     Example 1 
     Tissue 
     Biomarkers were discovered by (1) analyzing tissue samples from different groups of human subjects to determine the levels of metabolites in the samples and then (2) statistically analyzing the results to determine those metabolites that were differentially present in the two groups. 
     The tissue samples used for the analysis were 16 control tissues that were cancer free tissues derived from sections of prostate tissue not containing cancer cells (i.e. from cancerous prostate glands and that were determined to be free of cancerous cells), 12 prostate tissue samples from localized prostate cancer tumors (i.e. lower grade prostate cancer) and 14 prostate tissue samples from distal metastatic prostate cancer tumors (i.e. high grade prostate cancer). After the levels of metabolites were determined, the data was analyzed using univariate T-tests (i.e., Welch&#39;s T-test). 
     T-tests were used to determine differences in the mean levels of metabolites between two populations (i.e., Lower Grade Prostate Cancer vs. Control, Metastatic/High Grade Prostate Cancer vs. Control, Metastatic/High Grade Prostate Cancer vs. Lower Grade Prostate Cancer). 
     Biomarkers: 
     As listed below in Table 1, biomarkers were discovered that were differentially present between tissue samples from lower grade, localized prostate cancer tumors and Control prostate tissue that was determined to be free of cancerous cells (i.e. sections of prostate tissue not containing cancerous cells from cancerous prostate glands removed from the patient). Table 2 lists biomarkers that were discovered that were differentially present between tissue from prostate tumor samples from subjects with metastatic prostate cancer (i.e. high grade prostate cancer) and Control prostate tissue. Table 3 lists biomarkers that were discovered that were differentially present between tissue samples from prostate tumor samples from subjects with metastatic prostate cancer (i.e. high grade prostate cancer) and tissue samples from lower grade, localized prostate cancer tumors. 
     Tables 1-3 include, for each listed biomarker, the p-value and the q-value determined in the statistical analysis of the data concerning the biomarkers and an indication of the percentage difference in the lower grade prostate cancer (PCA) mean level as compared to the control mean level (Table 1), the high grade prostate cancer mean level as compared to the control mean level (Table 2), and the high grade prostate cancer mean level as compared to the lower grade prostate cancer mean level (Table 3). The term “Isobar” as used in the tables indicates the compounds that could not be distinguished from each other on the analytical platform used in the analysis (i.e., the compounds in an isobar elute at nearly the same time and have similar (and sometimes exactly the same) quant ions, and thus cannot be distinguished). Library indicates the chemical library that was used to identify the compounds. The number 50 refer to the GC library and the number 61 refers to the LC library. 
     
       
         
               
             
               
               
               
               
               
             
               
               
               
               
               
             
           
               
                 TABLE 1 
               
             
             
               
                   
               
               
                 Prostate Cancer Biomarkers from subjects with Lower Grade Prostate 
               
               
                 Cancer compared to Control subjects. 
               
             
          
           
               
                   
                   
                   
                   
                 % 
               
               
                   
                 Li- 
                   
                   
                 Change 
               
               
                 COMPOUND 
                 brary 
                 p-value 
                 q-value 
                 in PCA 
               
               
                   
               
             
          
           
               
                 Metabolite - 3139 
                 61 
                 &lt;0.0001 
                 0.0019 
                 147% 
               
               
                 Metabolite - 1114 
                 61 
                 &lt;0.0001 
                 0.0053 
                 55% 
               
               
                 uridine 
                 61 
                 1.00E−04 
                 0.0064 
                 71% 
               
               
                 Metabolite - 3778 
                 61 
                 1.00E−04 
                 0.0064 
                 −67% 
               
               
                 dethiobiotin 
                 50 
                 1.00E−04 
                 0.0064 
                 62% 
               
               
                 Metabolite - 3094 
                 50 
                 1.00E−04 
                 0.0075 
                 62% 
               
               
                 N-acetyl-D-galactosamine 
                 50 
                 2.00E−04 
                 0.0092 
                 214% 
               
               
                 4-hydroxy-2-quinolinecarboxylic 
                 61 
                 3.00E−04 
                 0.0092 
                 110% 
               
               
                 acid 
               
               
                 Metabolite - 4019 
                 50 
                 3.00E−04 
                 0.0092 
                 104% 
               
               
                 Metabolite - 2688 
                 61 
                 3.00E−04 
                 0.0092 
                 20% 
               
               
                 proline 
                 50 
                 3.00E−04 
                 0.0092 
                 59% 
               
               
                 Metabolite - 1111-possible- 
                 61 
                 3.00E−04 
                 0.0092 
                 92% 
               
               
                 methylnitronitrosoguanidine-or- 
               
               
                 ethyl-thiocarbamoylacetate 
               
               
                 glutamic acid 
                 50 
                 4.00E−04 
                 0.0095 
                 83% 
               
               
                 3-hydroxy-3-methylglutarate 
                 50 
                 5.00E−04 
                 0.0107 
                 82% 
               
               
                 Metabolite - 3810 
                 61 
                 6.00E−04 
                 0.0119 
                 −45% 
               
               
                 Metabolite - 1576 
                 61 
                 6.00E−04 
                 0.0119 
                 116% 
               
               
                 Metabolite - 4637 
                 50 
                 7.00E−04 
                 0.0134 
                 55% 
               
               
                 Metabolite - 1595-possible- 
                 61 
                 7.00E−04 
                 0.0134 
                 −58% 
               
               
                 glutathione-metabolite 
               
               
                 glycine 
                 50 
                 8.00E−04 
                 0.0142 
                 67% 
               
               
                 leucine 
                 50 
                 9.00E−04 
                 0.0145 
                 61% 
               
               
                 threonine 
                 50 
                 9.00E−04 
                 0.0145 
                 51% 
               
               
                 histidine 
                 50 
                 0.001 
                 0.0151 
                 58% 
               
               
                 anthranilic acid 
                 50 
                 0.0012 
                 0.0167 
                 53% 
               
               
                 asparagine 
                 50 
                 0.0012 
                 0.0167 
                 81% 
               
               
                 L-allo-threonine 
                 50 
                 0.0014 
                 0.0177 
                 48% 
               
               
                 n-hexadecanoic acid 
                 50 
                 0.0014 
                 0.0177 
                 36% 
               
               
                 1-7-dihydro-6h-purin-6-one 
                 61 
                 0.0016 
                 0.0193 
                 43% 
               
               
                 N-acetyl-D-glucosamine 
                 50 
                 0.0016 
                 0.0193 
                 125% 
               
               
                 DL-homocysteine 
                 61 
                 0.0019 
                 0.021 
                 118% 
               
               
                 sn-Glycerol-3-phosphate 
                 50 
                 0.0019 
                 0.021 
                 98% 
               
               
                 Isobar-2-includes-3-amino- 
                 61 
                 0.0021 
                 0.0219 
                 58% 
               
               
                 isobutyrate-2-amino-butyrate-4- 
               
               
                 aminobutanoic acid- 
               
               
                 dimethylglycine-choline- 
               
               
                 3-phospho-l-serine 
                 61 
                 0.0023 
                 0.0228 
                 18% 
               
               
                 Isobar-27-includes-L- 
                 61 
                 0.0024 
                 0.0228 
                 90% 
               
               
                 kynurenine-alpha-2-diamino- 
               
               
                 gamma-oxobenzenebutanoic 
               
               
                 acid 
               
               
                 Metabolite - 4051 
                 50 
                 0.0024 
                 0.0228 
                 108% 
               
               
                 alpha-amino-adipate 
                 50 
                 0.0026 
                 0.0228 
                 99% 
               
               
                 Metabolite - 4117-possible- 
                 61 
                 0.0026 
                 0.0228 
                 163% 
               
               
                 propranolol-or-2-heptyl-3- 
               
               
                 hydroxy-quinolone 
               
               
                 cholesterol 
                 50 
                 0.0027 
                 0.0228 
                 46% 
               
               
                 Metabolite - 5128 
                 61 
                 0.0027 
                 0.0228 
                 −85% 
               
               
                 Isobar-6-includes-valine-betaine 
                 61 
                 0.0029 
                 0.0228 
                 36% 
               
               
                 Metabolite - 4616 
                 61 
                 0.0029 
                 0.0228 
                 269% 
               
               
                 Metabolite - 4015 
                 50 
                 0.0029 
                 0.0228 
                 102% 
               
               
                 Metabolite - 2973 
                 50 
                 0.0029 
                 0.0228 
                 −25% 
               
               
                 valine 
                 50 
                 0.003 
                 0.0233 
                 38% 
               
               
                 malic acid 
                 50 
                 0.0032 
                 0.0237 
                 62% 
               
               
                 Metabolite - 1211 
                 61 
                 0.0033 
                 0.0241 
                 −52% 
               
               
                 Isobar-22-includes-glutamic 
                 61 
                 0.0037 
                 0.0263 
                 44% 
               
               
                 acid-O-acetyl-L-serine 
               
               
                 tetradecanoic acid 
                 50 
                 0.0038 
                 0.0263 
                 59% 
               
               
                 phosphate 
                 50 
                 0.0039 
                 0.0265 
                 68% 
               
               
                 possible-ISOBAR-DL-aspartic 
                 50 
                 0.004 
                 0.0267 
                 71% 
               
               
                 acid- 
               
               
                 Metabolite - 2466 
                 61 
                 0.0041 
                 0.0271 
                 99% 
               
               
                 Metabolite - 2548 
                 61 
                 0.0044 
                 0.0283 
                 −32% 
               
               
                 Metabolite - 3848 
                 61 
                 0.0045 
                 0.0283 
                 117% 
               
               
                 Metabolite - 2109 
                 61 
                 0.0046 
                 0.0283 
                 120% 
               
               
                 tryptophan 
                 61 
                 0.0046 
                 0.0283 
                 38% 
               
               
                 2-acetamido-1-amino-1-2- 
                 50 
                 0.0054 
                 0.0324 
                 134% 
               
               
                 dideoxy-beta-D-glucopyranose 
               
               
                 Metabolite - 3998 
                 50 
                 0.0057 
                 0.0324 
                 53% 
               
               
                 5-oxoproline 
                 50 
                 0.0057 
                 0.0324 
                 48% 
               
               
                 riboflavine 
                 61 
                 0.0058 
                 0.0324 
                 67% 
               
               
                 phytonadione 
                 50 
                 0.0059 
                 0.0324 
                 45% 
               
               
                 Metabolite - 2074 
                 61 
                 0.0059 
                 0.0324 
                 −42% 
               
               
                 9-12-octadecadienoic acid-z-z- 
                 50 
                 0.0061 
                 0.0328 
                 74% 
               
               
                 carnitine 
                 61 
                 0.0063 
                 0.033 
                 47% 
               
               
                 Metabolite - 3370 
                 61 
                 0.0063 
                 0.033 
                 37% 
               
               
                 uracil 
                 50 
                 0.0067 
                 0.0343 
                 129% 
               
               
                 noradrenaline 
                 50 
                 0.0068 
                 0.0344 
                 50% 
               
               
                 tyrosine 
                 61 
                 0.007 
                 0.0348 
                 41% 
               
               
                 cysteine 
                 50 
                 0.0073 
                 0.036 
                 800% 
               
               
                 25-hydroxycholesterol 
                 50 
                 0.0075 
                 0.0364 
                 18% 
               
               
                 Metabolite - 4030-possible- 
                 61 
                 0.0076 
                 0.0366 
                 109% 
               
               
                 glutethimide-or-securinine 
               
               
                 N-acetylserotonin 
                 50 
                 0.008 
                 0.0376 
                 279% 
               
               
                 Metabolite - 2108 
                 61 
                 0.0081 
                 0.0376 
                 78% 
               
               
                 phenylalanine 
                 61 
                 0.0082 
                 0.0376 
                 36% 
               
               
                 Isobar-3-includes-inositol-1- 
                 61 
                 0.0088 
                 0.0395 
                 63% 
               
               
                 phosphate-mannose-6- 
               
               
                 phosphate-glucose-6- 
               
               
                 phosphate-D-mannose-1- 
               
               
                 phosphate-alpha-D-glucose-1- 
               
               
                 phosphate-alpha-D-galactose-1- 
               
               
                 phosphate 
               
               
                 Metabolite - 1713 
                 61 
                 0.0089 
                 0.0395 
                 82% 
               
               
                 Metabolite - 1977 
                 61 
                 0.0094 
                 0.0412 
                 218% 
               
               
                 octadecanoic acid 
                 50 
                 0.0099 
                 0.0429 
                 25% 
               
               
                 3-nitro-L-tyrosine 
                 50 
                 0.0101 
                 0.0434 
                 82% 
               
               
                 Metabolite - 2064 
                 61 
                 0.0112 
                 0.0472 
                 44% 
               
               
                 Metabolite - 2389 
                 61 
                 0.0123 
                 0.051 
                 36% 
               
               
                 Metabolite - 4617 
                 61 
                 0.0124 
                 0.051 
                 53% 
               
               
                 orotidine-5-phosphate 
                 61 
                 0.013 
                 0.0528 
                 125% 
               
               
                 serine 
                 50 
                 0.0135 
                 0.0542 
                 40% 
               
               
                 spermine 
                 50 
                 0.0143 
                 0.0565 
                 −78% 
               
               
                 Metabolite - 2041 
                 61 
                 0.0145 
                 0.0565 
                 157% 
               
               
                 Metabolite - 1465 
                 61 
                 0.0146 
                 0.0565 
                 174% 
               
               
                 N-5-aminocarbonyl-L-ornithine 
                 50 
                 0.0158 
                 0.0607 
                 136% 
               
               
                 2-deoxy-D-ribose 
                 61 
                 0.0164 
                 0.062 
                 44% 
               
               
                 heptadecanoic acid 
                 50 
                 0.0168 
                 0.0622 
                 76% 
               
               
                 Metabolite - 3165 
                 61 
                 0.0172 
                 0.0622 
                 26% 
               
               
                 methionine 
                 61 
                 0.0173 
                 0.0622 
                 43% 
               
               
                 S-adenosyl-l-homocysteine 
                 61 
                 0.0173 
                 0.0622 
                 41% 
               
               
                 Isobar-24-includes-L-arabitol- 
                 61 
                 0.0174 
                 0.0622 
                 46% 
               
               
                 adonitol 
               
               
                 glycerol 
                 50 
                 0.0175 
                 0.0622 
                 51% 
               
               
                 Metabolite - 2690 
                 61 
                 0.019 
                 0.0662 
                 147% 
               
               
                 Metabolite - 3176-possible- 
                 61 
                 0.0191 
                 0.0662 
                 −22% 
               
               
                 creatine 
               
               
                 Metabolite - 4632 
                 50 
                 0.0197 
                 0.0675 
                 44% 
               
               
                 aspartate 
                 61 
                 0.0207 
                 0.0695 
                 54% 
               
               
                 Metabolite - 3027 
                 50 
                 0.0207 
                 0.0695 
                 108% 
               
               
                 mannose-6-phosphate 
                 50 
                 0.022 
                 0.0734 
                 179% 
               
               
                 Metabolite - 5215 
                 50 
                 0.0225 
                 0.0742 
                 −27% 
               
               
                 Metabolite - 2055 
                 61 
                 0.0229 
                 0.0744 
                 −35% 
               
               
                 uridine-5-monophosphate 
                 61 
                 0.023 
                 0.0744 
                 −38% 
               
               
                 Metabolite - 4046 
                 50 
                 0.0249 
                 0.0797 
                 305% 
               
               
                 Metabolite - 4355 
                 50 
                 0.0256 
                 0.0797 
                 36% 
               
               
                 Metabolite - 4058 
                 50 
                 0.0256 
                 0.0797 
                 104% 
               
               
                 Carnosine 
                 61 
                 0.0256 
                 0.0797 
                 −45% 
               
               
                 Metabolite - 1070 
                 61 
                 0.0263 
                 0.0811 
                 109% 
               
               
                 Metabolite - 5228 
                 50 
                 0.0279 
                 0.0852 
                 52% 
               
               
                 Metabolite - 2753 
                 61 
                 0.0286 
                 0.0861 
                 224% 
               
               
                 Metabolite - 4116 
                 61 
                 0.0289 
                 0.0861 
                 34% 
               
               
                 Metabolite - 2272 
                 61 
                 0.0292 
                 0.0861 
                 152% 
               
               
                 Metabolite - 4027 
                 50 
                 0.0294 
                 0.0861 
                 145% 
               
               
                 xanthine 
                 61 
                 0.0298 
                 0.0861 
                 172% 
               
               
                 Metabolite - 2924 
                 50 
                 0.0298 
                 0.0861 
                 51% 
               
               
                 N-N-dimethylarginine 
                 61 
                 0.0318 
                 0.0911 
                 224% 
               
               
                 Metabolite - 4017 
                 50 
                 0.0322 
                 0.0915 
                 52% 
               
               
                 glutamine 
                 50 
                 0.0333 
                 0.0924 
                 39% 
               
               
                 isoleucine 
                 50 
                 0.0335 
                 0.0924 
                 26% 
               
               
                 Metabolite - 1498 
                 61 
                 0.0336 
                 0.0924 
                 48% 
               
               
                 adenine 
                 50 
                 0.0336 
                 0.0924 
                 65% 
               
               
                 Metabolite - 2005 
                 61 
                 0.0345 
                 0.0941 
                 45% 
               
               
                 sarcosine 
                 50 
                 0.0354 
                 0.0958 
                 150% 
               
               
                 Metabolite - 3498 
                 61 
                 0.0366 
                 0.098 
                 55% 
               
               
                 Metabolite - 5210 
                 50 
                 0.0396 
                 0.1052 
                 −23% 
               
               
                 arginino-succinate 
                 61 
                 0.043 
                 0.1132 
                 93% 
               
               
                 Putrescine 
                 50 
                 0.0432 
                 0.1132 
                 −82% 
               
               
                 Metabolite - 1104 
                 61 
                 0.0441 
                 0.1144 
                 −35% 
               
               
                 taurine 
                 61 
                 0.0455 
                 0.1171 
                 −21% 
               
               
                 Metabolite - 1597 
                 61 
                 0.0461 
                 0.1178 
                 29% 
               
               
                 Metabolite - 4043 
                 50 
                 0.0469 
                 0.119 
                 33% 
               
               
                 Metabolite - 3183-possible- 
                 61 
                 0.0475 
                 0.1195 
                 107% 
               
               
                 gamma-L-glutamyl-L- 
               
               
                 phenylalanine-or-aspartame 
               
               
                 N-6-trimethyl-l-lysine 
                 61 
                 0.0486 
                 0.1215 
                 35% 
               
               
                 Metabolite - 2250 
                 61 
                 0.0508 
                 0.1261 
                 71% 
               
               
                 creatinine 
                 61 
                 0.0514 
                 0.1261 
                 −25% 
               
               
                 melatonin 
                 50 
                 0.0516 
                 0.1261 
                 111% 
               
               
                 Metabolite - 2105 
                 61 
                 0.0541 
                 0.1311 
                 100% 
               
               
                 2-deoxyuridine-5-triphosphate 
                 61 
                 0.0571 
                 0.1375 
                 −41% 
               
               
                 tyramine 
                 50 
                 0.0591 
                 0.1404 
                 32% 
               
               
                 inositol-1-phosphate 
                 50 
                 0.0592 
                 0.1404 
                 40% 
               
               
                 4-methyl-2-oxopentanoate 
                 61 
                 0.0597 
                 0.1405 
                 162% 
               
               
                 Metabolite - 5186 
                 61 
                 0.0601 
                 0.1406 
                 600% 
               
               
                 fumaric acid 
                 50 
                 0.0638 
                 0.1482 
                 82% 
               
               
                 2-deoxyuridine 
                 61 
                 0.0676 
                 0.156 
                 74% 
               
               
                 Metabolite - 1085-possible- 
                 61 
                 0.0688 
                 0.1576 
                 45% 
               
               
                 isolobinine-or-4-aminoestra-1-3- 
               
               
                 5-10-triene-3-17beta-diol 
               
               
                 Metabolite - 4868-possible- 
                 61 
                 0.0703 
                 0.1598 
                 114% 
               
               
                 Bradykinin 
               
               
                 Metabolite - 2846 
                 61 
                 0.0753 
                 0.1701 
                 141% 
               
               
                 arachidonic acid 
                 50 
                 0.0765 
                 0.1705 
                 52% 
               
               
                 Metabolite - 1831-possible-Cl- 
                 61 
                 0.0769 
                 0.1705 
                 30% 
               
               
                 adduct-of-citrulline 
               
               
                 Metabolite - 3099 
                 50 
                 0.0771 
                 0.1705 
                 43% 
               
               
                 trans-4-hydroxyproline 
                 50 
                 0.0776 
                 0.1705 
                 63% 
               
               
                 Metabolite - 3783 
                 61 
                 0.0782 
                 0.1708 
                 −39% 
               
               
                 L-alpha- 
                 61 
                 0.0793 
                 0.172 
                 58% 
               
               
                 glycerophosphorylcholine 
               
               
                 glycerate 
                 61 
                 0.0798 
                 0.172 
                 42% 
               
               
                 cytidine 
                 61 
                 0.0819 
                 0.1741 
                 101% 
               
               
                 Isobar-40-includes- 
                 61 
                 0.0825 
                 0.1741 
                 −41% 
               
               
                 Maltotetraose-stachyose 
               
               
                 Metabolite - 1679 
                 61 
                 0.0831 
                 0.1741 
                 347% 
               
               
                 Metabolite - 4032 
                 50 
                 0.0836 
                 0.1741 
                 108% 
               
               
                 Metabolite - 3752 
                 61 
                 0.0841 
                 0.1741 
                 756% 
               
               
                 Isobar-32-includes-N-acetyl-D- 
                 61 
                 0.0847 
                 0.1741 
                 34% 
               
               
                 glucosamine-N-acetyl-D- 
               
               
                 mannosamine 
               
               
                 pantothenic acid 
                 61 
                 0.0849 
                 0.1741 
                 40% 
               
               
                 glyceric acid 
                 50 
                 0.085 
                 0.1741 
                 27% 
               
               
                 xylitol 
                 50 
                 0.0907 
                 0.1831 
                 65% 
               
               
                 Metabolite - 2075 
                 61 
                 0.0915 
                 0.1831 
                 148% 
               
               
                 Metabolite - 3430 
                 61 
                 0.0916 
                 0.1831 
                 63% 
               
               
                 Metabolite - 3668 
                 61 
                 0.0917 
                 0.1831 
                 −47% 
               
               
                 5-6-dihydrouracil 
                 61 
                 0.0928 
                 0.1831 
                 94% 
               
               
                 Metabolite - 3138 
                 61 
                 0.0933 
                 0.1831 
                 62% 
               
               
                 Metabolite - 2056 
                 61 
                 0.0933 
                 0.1831 
                 −20% 
               
               
                 Metabolite - 4362 
                 50 
                 0.0944 
                 0.1834 
                 −41% 
               
               
                 Metabolite - 4514 
                 50 
                 0.095 
                 0.1834 
                 −19% 
               
               
                 Metabolite - 2607 
                 61 
                 0.0959 
                 0.1834 
                 −45% 
               
               
                 Isobar-21-includes-gamma- 
                 61 
                 0.096 
                 0.1834 
                 70% 
               
               
                 aminobutyryl-L-histidine-L- 
               
               
                 anserine 
               
               
                 Isobar-5-includes-asparagine- 
                 61 
                 0.0963 
                 0.1834 
                 57% 
               
               
                 ornithine 
               
               
                 Metabolite - 3957 
                 61 
                 0.0968 
                 0.1834 
                 43% 
               
               
                 Isobar-30-includes- 
                 61 
                 0.0993 
                 0.1867 
                 −35% 
               
               
                 maltotetraose-stachyose 
               
               
                 D-sorbitol-6-phosphate 
                 50 
                 0.0996 
                 0.1867 
                 53% 
               
               
                 Metabolite - 2981 
                 50 
                 0.1017 
                 0.1894 
                 17% 
               
               
                 ribulose-5-phosphate 
                 50 
                 0.1041 
                 0.1929 
                 −25% 
               
               
                 Metabolite - 3123 
                 61 
                 0.1082 
                 0.1987 
                 −42% 
               
               
                 Isobar-18-includes-D-fructose-1- 
                 61 
                 0.1085 
                 0.1987 
                 67% 
               
               
                 phosphate-beta-D-fructose-6- 
               
               
                 phosphate 
               
               
                 Metabolite - 1593 
                 61 
                 0.111 
                 0.2022 
                 −44% 
               
               
                 uric acid 
                 61 
                 0.1119 
                 0.2027 
                 −19% 
               
               
                 Metabolite - 3178 
                 61 
                 0.1128 
                 0.2027 
                 −30% 
               
               
                 Metabolite - 1455 
                 61 
                 0.1131 
                 0.2027 
                 −81% 
               
               
                 Metabolite - 1286 
                 61 
                 0.1145 
                 0.204 
                 −16% 
               
               
                 Isobar-1-includes-mannose- 
                 61 
                 0.1166 
                 0.2068 
                 −35% 
               
               
                 fructose-glucose-galactose- 
               
               
                 alpha-L-sorbopyranose-Inositol- 
               
               
                 D-allose 
               
               
                 o-phosphoethanolamine 
                 50 
                 0.1196 
                 0.211 
                 44% 
               
               
                 Metabolite - 1608 
                 61 
                 0.1206 
                 0.2115 
                 −59% 
               
               
                 Metabolite - 3539 
                 61 
                 0.1217 
                 0.2123 
                 −57% 
               
               
                 Metabolite - 4593 
                 50 
                 0.1257 
                 0.217 
                 37% 
               
               
                 palmitoleic acid 
                 50 
                 0.1257 
                 0.217 
                 78% 
               
               
                 Metabolite - 3896 
                 61 
                 0.1274 
                 0.2176 
                 65% 
               
               
                 1-methyladenosine 
                 61 
                 0.1274 
                 0.2176 
                 100% 
               
               
                 Metabolite - 1203-possible- 
                 61 
                 0.1333 
                 0.2253 
                 86% 
               
               
                 acetylbrowniine-tricornine- 
               
               
                 germine-or-veracevine 
               
               
                 Metabolite - 3771 
                 61 
                 0.1338 
                 0.2253 
                 −18% 
               
               
                 pyridoxamine-phosphate 
                 61 
                 0.1341 
                 0.2253 
                 −33% 
               
               
                 Metabolite - 2212 
                 61 
                 0.135 
                 0.2253 
                 320% 
               
               
                 Spermidine 
                 50 
                 0.1367 
                 0.2253 
                 −51% 
               
               
                 Metabolite - 3992- 
                 61 
                 0.1375 
                 0.2253 
                 14% 
               
               
                 Metabolite - 3044 
                 61 
                 0.1385 
                 0.2253 
                 30% 
               
               
                 3-methyl-L-histidine 
                 61 
                 0.1389 
                 0.2253 
                 21% 
               
               
                 Metabolite - 2546 
                 61 
                 0.1393 
                 0.2253 
                 −36% 
               
               
                 fructose 
                 50 
                 0.1396 
                 0.2253 
                 −47% 
               
               
                 Metabolite - 3816 
                 61 
                 0.1397 
                 0.2253 
                 −43% 
               
               
                 Metabolite - 2255 
                 61 
                 0.1406 
                 0.2253 
                 44% 
               
               
                 Metabolite - 3073 
                 50 
                 0.1407 
                 0.2253 
                 −39% 
               
               
                 succinate 
                 50 
                 0.1456 
                 0.2314 
                 −54% 
               
               
                 Metabolite - 2292 
                 61 
                 0.1459 
                 0.2314 
                 −35% 
               
               
                 glutathione-reduced 
                 61 
                 0.1467 
                 0.2314 
                 −43% 
               
               
                 alanine 
                 50 
                 0.1494 
                 0.2346 
                 21% 
               
               
                 Metabolite - 4053 
                 50 
                 0.1527 
                 0.2387 
                 26% 
               
               
                 Metabolite - 4567 
                 61 
                 0.1555 
                 0.2419 
                 −37% 
               
               
                 Metabolite - 3832-possible- 
                 61 
                 0.1614 
                 0.2499 
                 −30% 
               
               
                 phenol-sulfate 
               
               
                 Metabolite - 5189 
                 61 
                 0.1668 
                 0.2571 
                 263% 
               
               
                 saccharopine 
                 61 
                 0.1679 
                 0.2575 
                 23% 
               
               
                 Metabolite - 1216 
                 61 
                 0.1699 
                 0.2577 
                 53% 
               
               
                 Metabolite - 5227 
                 50 
                 0.1704 
                 0.2577 
                 45% 
               
               
                 citric acid 
                 50 
                 0.1708 
                 0.2577 
                 −37% 
               
               
                 catechol 
                 61 
                 0.1712 
                 0.2577 
                 77% 
               
               
                 Metabolite - 4615 
                 61 
                 0.1733 
                 0.2594 
                 −13% 
               
               
                 Metabolite - 3808 
                 61 
                 0.1747 
                 0.2594 
                 −20% 
               
               
                 Metabolite - 1609 
                 61 
                 0.1753 
                 0.2594 
                 −35% 
               
               
                 D-allose 
                 50 
                 0.1754 
                 0.2594 
                 −37% 
               
               
                 elaidic acid 
                 50 
                 0.1821 
                 0.2681 
                 84% 
               
               
                 Metabolite - 2129 
                 61 
                 0.1835 
                 0.269 
                 110% 
               
               
                 Metabolite - 2185 
                 61 
                 0.1864 
                 0.2706 
                 35% 
               
               
                 azelaic acid 
                 61 
                 0.1875 
                 0.2706 
                 63% 
               
               
                 Metabolite - 1088 
                 61 
                 0.1879 
                 0.2706 
                 81% 
               
               
                 Metabolite - 5232 
                 50 
                 0.1879 
                 0.2706 
                 109% 
               
               
                 Isobar-17-includes-arginine-N- 
                 61 
                 0.1887 
                 0.2706 
                 25% 
               
               
                 alpha-acetyl-ornithine 
               
               
                 hypotaurine 
                 50 
                 0.1917 
                 0.2736 
                 36% 
               
               
                 Metabolite - 4150 
                 50 
                 0.1936 
                 0.2744 
                 −36% 
               
               
                 Metabolite - 2111 
                 61 
                 0.1939 
                 0.2744 
                 33% 
               
               
                 Metabolite - 1457 
                 61 
                 0.1957 
                 0.2758 
                 −35% 
               
               
                 DL-cystathionine 
                 50 
                 0.1983 
                 0.2783 
                 22% 
               
               
                 Metabolite - 5147 
                 61 
                 0.2019 
                 0.2822 
                 243% 
               
               
                 Metabolite - 3476 
                 61 
                 0.2033 
                 0.2828 
                 −23% 
               
               
                 benzoic acid 
                 50 
                 0.2043 
                 0.2831 
                 −14% 
               
               
                 Metabolite - 5109 
                 61 
                 0.2069 
                 0.2843 
                 89% 
               
               
                 Metabolite - 3102 
                 50 
                 0.2082 
                 0.2843 
                 25% 
               
               
                 Metabolite - 3974 
                 61 
                 0.2083 
                 0.2843 
                 38% 
               
               
                 Metabolite - 1351 
                 61 
                 0.2086 
                 0.2843 
                 19% 
               
               
                 mannose 
                 50 
                 0.2108 
                 0.2858 
                 −32% 
               
               
                 quinolinic acid 
                 61 
                 0.2114 
                 0.2858 
                 42% 
               
               
                 gamma-L-glutamyl-L-glutamine 
                 61 
                 0.2161 
                 0.2896 
                 −28% 
               
               
                 Metabolite - 1186 
                 61 
                 0.2164 
                 0.2896 
                 −54% 
               
               
                 Metabolite - 2766 
                 61 
                 0.2183 
                 0.2896 
                 −34% 
               
               
                 phosphoenolpyruvate 
                 50 
                 0.2184 
                 0.2896 
                 105% 
               
               
                 Metabolite - 4080 
                 50 
                 0.2187 
                 0.2896 
                 71% 
               
               
                 Metabolite - 2139 
                 61 
                 0.221 
                 0.2915 
                 41% 
               
               
                 Metabolite - 2900- 
                 61 
                 0.222 
                 0.2915 
                 24% 
               
               
                 Metabolite - 2388 
                 61 
                 0.2232 
                 0.2915 
                 24% 
               
               
                 2-deoxy-D-glucose 
                 50 
                 0.2236 
                 0.2915 
                 −30% 
               
               
                 5-hydroxyindoleacetate 
                 50 
                 0.2255 
                 0.2928 
                 210% 
               
               
                 Metabolite - 4869 
                 61 
                 0.2292 
                 0.2964 
                 −38% 
               
               
                 Metabolite - 2774 
                 61 
                 0.2377 
                 0.306 
                 47% 
               
               
                 Metabolite - 2232 
                 61 
                 0.2385 
                 0.306 
                 −36% 
               
               
                 3-methoxy-L-tyrosine 
                 50 
                 0.2401 
                 0.3069 
                 −29% 
               
               
                 inositol 
                 50 
                 0.2414 
                 0.3071 
                 −29% 
               
               
                 glucono-gamma-lactone 
                 50 
                 0.2434 
                 0.3071 
                 −31% 
               
               
                 Metabolite - 4133 
                 50 
                 0.2441 
                 0.3071 
                 34% 
               
               
                 Metabolite - 4014 
                 50 
                 0.2444 
                 0.3071 
                 −17% 
               
               
                 galactose 
                 50 
                 0.2449 
                 0.3071 
                 30% 
               
               
                 Metabolite - 3813 
                 61 
                 0.248 
                 0.3097 
                 115% 
               
               
                 Metabolite - 1980 
                 61 
                 0.2537 
                 0.3151 
                 119% 
               
               
                 Metabolite - 5108 
                 61 
                 0.2542 
                 0.3151 
                 72% 
               
               
                 Metabolite - 2703 
                 61 
                 0.2562 
                 0.3165 
                 31% 
               
               
                 Metabolite - 5110 
                 61 
                 0.2632 
                 0.3239 
                 63% 
               
               
                 Metabolite - 5207 
                 50 
                 0.2649 
                 0.3247 
                 13% 
               
               
                 Metabolite - 2027 
                 61 
                 0.2671 
                 0.3262 
                 47% 
               
               
                 2-keto-L-gulonic acid 
                 50 
                 0.2795 
                 0.34 
                 12% 
               
               
                 Metabolite - 3064 
                 61 
                 0.2832 
                 0.3434 
                 50% 
               
               
                 glucose-6-phosphate 
                 50 
                 0.2849 
                 0.3439 
                 −28% 
               
               
                 Metabolite - 5166 
                 61 
                 0.2857 
                 0.3439 
                 49% 
               
               
                 3-amino-isobutyrate 
                 50 
                 0.2892 
                 0.3457 
                 −27% 
               
               
                 dulcitol 
                 50 
                 0.2894 
                 0.3457 
                 −27% 
               
               
                 Metabolite - 3034 
                 50 
                 0.2933 
                 0.349 
                 22% 
               
               
                 Metabolite - 4667 
                 61 
                 0.2942 
                 0.349 
                 18% 
               
               
                 Metabolite - 2806 
                 61 
                 0.2996 
                 0.3541 
                 −12% 
               
               
                 Metabolite - 5089 
                 61 
                 0.3011 
                 0.3541 
                 −65% 
               
               
                 4-hydroxyphenylpyruvate 
                 61 
                 0.3034 
                 0.3541 
                 −17% 
               
               
                 Metabolite - 4075 
                 50 
                 0.3039 
                 0.3541 
                 36% 
               
               
                 Metabolite - 4235 
                 61 
                 0.3039 
                 0.3541 
                 −67% 
               
               
                 glutarate 
                 61 
                 0.3122 
                 0.358 
                 47% 
               
               
                 beta-nicotinamide-adenine- 
                 61 
                 0.3134 
                 0.358 
                 445% 
               
               
                 dinucleotide 
               
               
                 Metabolite - 1327-possible- 
                 61 
                 0.3175 
                 0.358 
                 30% 
               
               
                 bilirubin 
               
               
                 guanine 
                 50 
                 0.3177 
                 0.358 
                 26% 
               
               
                 Metabolite - 1323-possible-4- 
                 61 
                 0.3181 
                 0.358 
                 −31% 
               
               
                 sulfobenzyl-alcohol 
               
               
                 Metabolite - 3708 
                 61 
                 0.3196 
                 0.358 
                 −10% 
               
               
                 Metabolite - 4706 
                 61 
                 0.3202 
                 0.358 
                 42% 
               
               
                 Metabolite - 3545 
                 61 
                 0.3204 
                 0.358 
                 76% 
               
               
                 Metabolite - 3132 
                 61 
                 0.3217 
                 0.358 
                 23% 
               
               
                 niacinamide 
                 61 
                 0.3243 
                 0.358 
                 12% 
               
               
                 Metabolite - 3514-retired- 
                 61 
                 0.3248 
                 0.358 
                 −89% 
               
               
                 topiramate 
               
               
                 Metabolite - 5167 
                 61 
                 0.3248 
                 0.358 
                 43% 
               
               
                 Metabolite - 5170 
                 61 
                 0.3251 
                 0.358 
                 854% 
               
               
                 Metabolite - 3951 
                 61 
                 0.3267 
                 0.358 
                 13% 
               
               
                 Metabolite - 2768 
                 61 
                 0.3321 
                 0.358 
                 798% 
               
               
                 allantoin 
                 61 
                 0.3332 
                 0.358 
                 −15% 
               
               
                 Metabolite - 2347 
                 61 
                 0.3332 
                 0.358 
                 −16% 
               
               
                 Metabolite - 3436 
                 61 
                 0.3332 
                 0.358 
                 −21% 
               
               
                 Metabolite - 5087 
                 61 
                 0.3338 
                 0.358 
                 −53% 
               
               
                 Metabolite - 3576 
                 61 
                 0.3374 
                 0.358 
                 23% 
               
               
                 Metabolite - 3694 
                 61 
                 0.3383 
                 0.358 
                 36% 
               
               
                 Metabolite - 3522 
                 61 
                 0.3398 
                 0.358 
                 −85% 
               
               
                 Metabolite - 2406 
                 61 
                 0.3409 
                 0.358 
                 31% 
               
               
                 Metabolite - 3364 
                 61 
                 0.3409 
                 0.358 
                 12% 
               
               
                 Metabolite - 3997 
                 61 
                 0.3409 
                 0.358 
                 43% 
               
               
                 Metabolite - 4018 
                 61 
                 0.3409 
                 0.358 
                 38% 
               
               
                 suberic acid 
                 61 
                 0.3409 
                 0.358 
                 15% 
               
               
                 Metabolite - 3022 
                 50 
                 0.3409 
                 0.358 
                 8% 
               
               
                 Metabolite - 1329 
                 61 
                 0.3409 
                 0.358 
                 10% 
               
               
                 Metabolite - 3756 
                 61 
                 0.3409 
                 0.358 
                 25% 
               
               
                 Metabolite - 5086 
                 61 
                 0.3409 
                 0.358 
                 −41% 
               
               
                 Metabolite - 1911 
                 61 
                 0.3431 
                 0.3582 
                 64% 
               
               
                 gamma-glu-cys 
                 61 
                 0.3432 
                 0.3582 
                 60% 
               
               
                 N-acetylneuraminate 
                 61 
                 0.3469 
                 0.3609 
                 −14% 
               
               
                 Metabolite - 2691 
                 61 
                 0.3544 
                 0.3669 
                 33% 
               
               
                 Metabolite - 3531 
                 61 
                 0.3572 
                 0.3669 
                 −70% 
               
               
                 Metabolite - 3180 
                 61 
                 0.3575 
                 0.3669 
                 46% 
               
               
                 L-homoserine-lactone 
                 61 
                 0.3583 
                 0.3669 
                 12% 
               
               
                 Metabolite - 1974 
                 61 
                 0.3584 
                 0.3669 
                 −18% 
               
               
                 Metabolite - 2141 
                 61 
                 0.3594 
                 0.3669 
                 29% 
               
               
                 Metabolite - 1333 
                 61 
                 0.3625 
                 0.3684 
                 28% 
               
               
                 GABA 
                 50 
                 0.3631 
                 0.3684 
                 −20% 
               
               
                 adenosine 
                 61 
                 0.3676 
                 0.3719 
                 −18% 
               
               
                 Metabolite - 5226 
                 50 
                 0.3709 
                 0.3741 
                 33% 
               
               
                 Metabolite - 2036 
                 61 
                 0.3733 
                 0.3748 
                 −38% 
               
               
                 Metabolite - 1616 
                 61 
                 0.3739 
                 0.3748 
                 76% 
               
               
                 Metabolite - 3833 
                 61 
                 0.3752 
                 0.375 
                 20% 
               
               
                 Metabolite - 2348 
                 61 
                 0.3836 
                 0.3813 
                 69% 
               
               
                 S-5-adenosyl-L-methionine 
                 61 
                 0.3839 
                 0.3813 
                 30% 
               
               
                 Metabolite - 4331 
                 61 
                 0.3854 
                 0.3817 
                 26% 
               
               
                 Metabolite - 3475 
                 61 
                 0.3873 
                 0.3824 
                 −19% 
               
               
                 n-dodecanoate 
                 50 
                 0.3957 
                 0.3895 
                 15% 
               
               
                 Metabolite - 3952 
                 61 
                 0.399 
                 0.3914 
                 −14% 
               
               
                 Metabolite - 3837 
                 61 
                 0.3999 
                 0.3914 
                 −33% 
               
               
                 Metabolite - 1819 
                 61 
                 0.4015 
                 0.3917 
                 −15% 
               
               
                 Metabolite - 2853 
                 61 
                 0.4036 
                 0.3926 
                 −20% 
               
               
                 Metabolite - 3517 
                 61 
                 0.4048 
                 0.3926 
                 −34% 
               
               
                 Metabolite - 3526 
                 61 
                 0.4155 
                 0.4018 
                 −23% 
               
               
                 Metabolite - 2711 
                 61 
                 0.4182 
                 0.4029 
                 11% 
               
               
                 5-s-methyl-5-thioadenosine 
                 61 
                 0.419 
                 0.4029 
                 33% 
               
               
                 xanthosine 
                 50 
                 0.4265 
                 0.4088 
                 −18% 
               
               
                 Metabolite - 5107 
                 61 
                 0.4345 
                 0.4153 
                 36% 
               
               
                 Metabolite - 1248-possible- 
                 61 
                 0.4438 
                 0.421 
                 22% 
               
               
                 avermectin-aglycone 
               
               
                 ornithine 
                 50 
                 0.4438 
                 0.421 
                 19% 
               
               
                 Metabolite - 3984 
                 61 
                 0.4443 
                 0.421 
                 58% 
               
               
                 Metabolite - 3215 
                 61 
                 0.4466 
                 0.4219 
                 −18% 
               
               
                 Metabolite - 2181 
                 61 
                 0.45 
                 0.423 
                 23% 
               
               
                 Metabolite - 1392 
                 61 
                 0.4505 
                 0.423 
                 −49% 
               
               
                 Metabolite - 4512 
                 50 
                 0.4516 
                 0.423 
                 34% 
               
               
                 Metabolite - 5209 
                 50 
                 0.4539 
                 0.4241 
                 −16% 
               
               
                 Metabolite - 2198 
                 61 
                 0.4573 
                 0.4251 
                 −19% 
               
               
                 Metabolite - 4931 
                 61 
                 0.4578 
                 0.4251 
                 11% 
               
               
                 Metabolite - 3604 
                 61 
                 0.4589 
                 0.4251 
                 30% 
               
               
                 maltose 
                 50 
                 0.4614 
                 0.4253 
                 −13% 
               
               
                 Metabolite - 1330 
                 61 
                 0.4623 
                 0.4253 
                 −50% 
               
               
                 Metabolite - 1843 
                 61 
                 0.4644 
                 0.4253 
                 35% 
               
               
                 Metabolite - 5214 
                 50 
                 0.4665 
                 0.4253 
                 −19% 
               
               
                 Metabolite - 3056 
                 61 
                 0.467 
                 0.4253 
                 −23% 
               
               
                 Metabolite - 4084 
                 50 
                 0.468 
                 0.4253 
                 −5% 
               
               
                 Metabolite - 2567 
                 61 
                 0.4682 
                 0.4253 
                 15% 
               
               
                 Metabolite - 3893 
                 61 
                 0.4774 
                 0.4323 
                 −14% 
               
               
                 Metabolite - 3543 
                 61 
                 0.4785 
                 0.4323 
                 −47% 
               
               
                 Metabolite - 4503 
                 50 
                 0.4815 
                 0.4338 
                 21% 
               
               
                 Isobar-31-includes-maltotriose- 
                 61 
                 0.4912 
                 0.4406 
                 −14% 
               
               
                 melezitose 
               
               
                 histamine 
                 61 
                 0.4917 
                 0.4406 
                 −13% 
               
               
                 D-ribose 
                 50 
                 0.4931 
                 0.4407 
                 −17% 
               
               
                 Metabolite - 3390 
                 61 
                 0.4987 
                 0.4445 
                 −4% 
               
               
                 6-phosphogluconic acid 
                 61 
                 0.5166 
                 0.4592 
                 −7% 
               
               
                 Metabolite - 2319 
                 61 
                 0.5186 
                 0.4597 
                 24% 
               
               
                 lactate 
                 50 
                 0.523 
                 0.4624 
                 8% 
               
               
                 Metabolite - 4096-gamma-glu- 
                 61 
                 0.5325 
                 0.4695 
                 −7% 
               
               
                 gly-leu- 
               
               
                 Metabolite - 4518 
                 50 
                 0.5347 
                 0.4701 
                 22% 
               
               
                 Metabolite - 1129 
                 61 
                 0.536 
                 0.4701 
                 23% 
               
               
                 Metabolite - 3003 
                 50 
                 0.5401 
                 0.4724 
                 15% 
               
               
                 Metabolite - 5213 
                 50 
                 0.5456 
                 0.476 
                 −11% 
               
               
                 Metabolite - 1069-possible- 
                 61 
                 0.549 
                 0.4771 
                 25% 
               
               
                 dehydroepiandrosterone-sulfate- 
               
               
                 Metabolite - 1575 
                 61 
                 0.5511 
                 0.4771 
                 −16% 
               
               
                 3-hydroxybutanoic acid 
                 50 
                 0.5512 
                 0.4771 
                 −22% 
               
               
                 Metabolite - 4238 
                 61 
                 0.553 
                 0.4773 
                 14% 
               
               
                 pyrophosphate 
                 50 
                 0.5551 
                 0.4779 
                 20% 
               
               
                 Metabolite - 2867 
                 61 
                 0.5592 
                 0.4788 
                 25% 
               
               
                 Metabolite - 1718 
                 61 
                 0.5602 
                 0.4788 
                 20% 
               
               
                 arabinose 
                 50 
                 0.5604 
                 0.4788 
                 −14% 
               
               
                 Metabolite - 3401 
                 61 
                 0.5676 
                 0.4836 
                 −18% 
               
               
                 beta-alanine 
                 50 
                 0.5697 
                 0.4842 
                 −12% 
               
               
                 Metabolite - 2897 
                 61 
                 0.5738 
                 0.4856 
                 −13% 
               
               
                 Metabolite - 1394-possible- 
                 61 
                 0.5743 
                 0.4856 
                 23% 
               
               
                 Losartan 
               
               
                 Metabolite - 4428 
                 61 
                 0.5759 
                 0.4857 
                 21% 
               
               
                 Metabolite - 2099 
                 61 
                 0.5866 
                 0.4924 
                 26% 
               
               
                 Metabolite - 3220 
                 61 
                 0.5868 
                 0.4924 
                 10% 
               
               
                 Metabolite - 3317 
                 61 
                 0.5908 
                 0.4932 
                 19% 
               
               
                 biliverdin 
                 61 
                 0.5908 
                 0.4932 
                 −12% 
               
               
                 Metabolite - 3002 
                 50 
                 0.5925 
                 0.4934 
                 6% 
               
               
                 Metabolite - 3955 
                 61 
                 0.5991 
                 0.4976 
                 −4% 
               
               
                 Metabolite - 3020 
                 50 
                 0.6009 
                 0.4979 
                 12% 
               
               
                 Metabolite - 3189 
                 61 
                 0.6061 
                 0.5009 
                 −23% 
               
               
                 Metabolite - 1970 
                 61 
                 0.6121 
                 0.5046 
                 19% 
               
               
                 Metabolite - 1963 
                 61 
                 0.6203 
                 0.5078 
                 −9% 
               
               
                 Metabolite - 1113-possible- 
                 61 
                 0.6216 
                 0.5078 
                 −6% 
               
               
                 acetylcarnitine-or-isopentyl- 
               
               
                 adenine 
               
               
                 Metabolite - 3016 
                 50 
                 0.6232 
                 0.5078 
                 −12% 
               
               
                 caffeine 
                 61 
                 0.6241 
                 0.5078 
                 22% 
               
               
                 ethylmalonic acid 
                 61 
                 0.6247 
                 0.5078 
                 38% 
               
               
                 cystine 
                 50 
                 0.6255 
                 0.5078 
                 8% 
               
               
                 Metabolite - 2558 
                 61 
                 0.6268 
                 0.5078 
                 −21% 
               
               
                 uridine-5-diphosphoglucose 
                 50 
                 0.629 
                 0.5084 
                 8% 
               
               
                 3-methyl-2-oxovaleric acid 
                 61 
                 0.634 
                 0.5112 
                 26% 
               
               
                 dihydroxyacetone-phosphate 
                 61 
                 0.6396 
                 0.5144 
                 11% 
               
               
                 Metabolite - 4497 
                 50 
                 0.6462 
                 0.5184 
                 −12% 
               
               
                 Metabolite - 2313 
                 61 
                 0.649 
                 0.5184 
                 7% 
               
               
                 Metabolite - 3085 
                 50 
                 0.6493 
                 0.5184 
                 −5% 
               
               
                 Metabolite - 3996 
                 50 
                 0.6552 
                 0.521 
                 −9% 
               
               
                 L-histidinol 
                 61 
                 0.6557 
                 0.521 
                 −9% 
               
               
                 Metabolite - 1573 
                 61 
                 0.6598 
                 0.5231 
                 −9% 
               
               
                 Metabolite - 2407 
                 61 
                 0.6624 
                 0.5238 
                 −18% 
               
               
                 Metabolite - 5126 
                 61 
                 0.665 
                 0.5246 
                 11% 
               
               
                 Metabolite - 4448 
                 61 
                 0.6685 
                 0.5261 
                 −8% 
               
               
                 alpha-D-ribose-5-phosphate 
                 50 
                 0.6795 
                 0.5319 
                 9% 
               
               
                 cytidine-5-monophosphate 
                 61 
                 0.6818 
                 0.5319 
                 11% 
               
               
                 Metabolite - 1979-Cl-adduct-of- 
                 61 
                 0.6823 
                 0.5319 
                 5% 
               
               
                 C6H10O5 
               
               
                 Metabolite - 2-Aminoethyl- 
                 61 
                 0.6831 
                 0.5319 
                 4% 
               
               
                 phosphonate 
               
               
                 sorbitol 
                 50 
                 0.6839 
                 0.5319 
                 −21% 
               
               
                 Metabolite - 2368 
                 61 
                 0.6862 
                 0.5324 
                 56% 
               
               
                 Metabolite - 1961-retired- 
                 61 
                 0.7054 
                 0.5461 
                 45% 
               
               
                 glycocholic acid 
               
               
                 Metabolite - 4523 
                 50 
                 0.7076 
                 0.5464 
                 7% 
               
               
                 alpha-4- 
                 50 
                 0.7136 
                 0.5498 
                 20% 
               
               
                 dihydroxybenzenepropanoic 
               
               
                 acid 
               
               
                 Metabolite - 1342-possible- 
                 61 
                 0.728 
                 0.5591 
                 −15% 
               
               
                 phenylacetylglutamine 
               
               
                 Metabolite - 4020 
                 50 
                 0.7305 
                 0.5591 
                 9% 
               
               
                 Metabolite - 3554 
                 61 
                 0.7316 
                 0.5591 
                 14% 
               
               
                 Metabolite - 2174 
                 61 
                 0.7325 
                 0.5591 
                 9% 
               
               
                 Metabolite - 4002 
                 50 
                 0.7391 
                 0.5629 
                 8% 
               
               
                 DL-pipecolic acid 
                 61 
                 0.7474 
                 0.5674 
                 −8% 
               
               
                 Metabolite - 2824 
                 61 
                 0.7484 
                 0.5674 
                 14% 
               
               
                 Metabolite - 3807 
                 61 
                 0.7516 
                 0.5685 
                 −4% 
               
               
                 Metabolite - 3129 
                 61 
                 0.7585 
                 0.5724 
                 −3% 
               
               
                 Metabolite - 2194 
                 61 
                 0.7641 
                 0.5735 
                 −9% 
               
               
                 ascorbic acid 
                 50 
                 0.7647 
                 0.5735 
                 −10% 
               
               
                 biotin 
                 61 
                 0.7657 
                 0.5735 
                 −9% 
               
               
                 Metabolite - 1975 
                 61 
                 0.7669 
                 0.5735 
                 −8% 
               
               
                 Metabolite - 1349 
                 61 
                 0.7721 
                 0.576 
                 −6% 
               
               
                 Metabolite - 2072 
                 61 
                 0.7799 
                 0.5792 
                 −9% 
               
               
                 Metabolite - 1142-possible-5- 
                 61 
                 0.7817 
                 0.5793 
                 4% 
               
               
                 hydroxypentanoate-or-beta- 
               
               
                 hydroxyisovaleric acid 
               
               
                 Metabolite - 4806 
                 50 
                 0.7875 
                 0.581 
                 3% 
               
               
                 Metabolite - 4796 
                 50 
                 0.7882 
                 0.581 
                 −9% 
               
               
                 4-Guanidinobutanoic acid 
                 61 
                 0.7894 
                 0.581 
                 6% 
               
               
                 Metabolite - 3489 
                 61 
                 0.7984 
                 0.5855 
                 −7% 
               
               
                 Metabolite - 1116 
                 61 
                 0.799 
                 0.5855 
                 −5% 
               
               
                 Metabolite - 2827 
                 61 
                 0.8024 
                 0.5867 
                 13% 
               
               
                 Metabolite - 3772 
                 61 
                 0.814 
                 0.5923 
                 4% 
               
               
                 Metabolite - 2143 
                 61 
                 0.8147 
                 0.5923 
                 −12% 
               
               
                 Metabolite - 3960 
                 61 
                 0.8168 
                 0.5923 
                 2% 
               
               
                 Metabolite - 3040 
                 50 
                 0.8172 
                 0.5923 
                 3% 
               
               
                 Metabolite - 3994 
                 61 
                 0.8202 
                 0.5931 
                 −8% 
               
               
                 Metabolite - 2180 
                 61 
                 0.8237 
                 0.5944 
                 −7% 
               
               
                 Metabolite - 2118 
                 61 
                 0.8311 
                 0.5974 
                 −3% 
               
               
                 Metabolite - 4787 
                 61 
                 0.8315 
                 0.5974 
                 15% 
               
               
                 Metabolite - 4516 
                 50 
                 0.8341 
                 0.5979 
                 −6% 
               
               
                 Metabolite - 4168 
                 61 
                 0.8386 
                 0.598 
                 4% 
               
               
                 uridine-5-diphosphoglucuronic 
                 50 
                 0.841 
                 0.598 
                 7% 
               
               
                 acid 
               
               
                 Metabolite - 4134 
                 50 
                 0.8433 
                 0.598 
                 3% 
               
               
                 Metabolite - 4271 
                 50 
                 0.8442 
                 0.598 
                 −17% 
               
               
                 Metabolite - 2121 
                 61 
                 0.8444 
                 0.598 
                 8% 
               
               
                 Metabolite - 4013 
                 61 
                 0.8451 
                 0.598 
                 5% 
               
               
                 urea 
                 50 
                 0.8512 
                 0.6007 
                 −2% 
               
               
                 Metabolite - 4272 
                 50 
                 0.8534 
                 0.6007 
                 −4% 
               
               
                 Metabolite - 1653 
                 61 
                 0.855 
                 0.6007 
                 6% 
               
               
                 Metabolite - 1183 
                 61 
                 0.8561 
                 0.6007 
                 9% 
               
               
                 Metabolite - 5229 
                 50 
                 0.8587 
                 0.6012 
                 3% 
               
               
                 glucarate 
                 50 
                 0.8678 
                 0.6063 
                 14% 
               
               
                 Metabolite - 1187 
                 61 
                 0.8864 
                 0.6163 
                 5% 
               
               
                 beta-D-lactose 
                 50 
                 0.8875 
                 0.6163 
                 3% 
               
               
                 Metabolite - 2279 
                 61 
                 0.8877 
                 0.6163 
                 −4% 
               
               
                 Metabolite - 5212 
                 50 
                 0.8914 
                 0.617 
                 3% 
               
               
                 alpha-L-sorbopyranose 
                 50 
                 0.8925 
                 0.617 
                 −3% 
               
               
                 Metabolite - 4354 
                 50 
                 0.9014 
                 0.6219 
                 −2% 
               
               
                 Metabolite - 3014 
                 50 
                 0.9104 
                 0.6256 
                 1% 
               
               
                 Metabolite - 3534 
                 61 
                 0.9131 
                 0.6256 
                 −5% 
               
               
                 Metabolite - 3966 
                 61 
                 0.9137 
                 0.6256 
                 −4% 
               
               
                 Metabolite - 1497 
                 61 
                 0.9149 
                 0.6256 
                 −2% 
               
               
                 Metabolite - 3379 
                 61 
                 0.9178 
                 0.6256 
                 −2% 
               
               
                 Metabolite - 1288 
                 61 
                 0.9188 
                 0.6256 
                 3% 
               
               
                 Metabolite - 2237 
                 61 
                 0.9222 
                 0.6256 
                 4% 
               
               
                 Metabolite - 3755 
                 61 
                 0.9248 
                 0.6256 
                 2% 
               
               
                 Metabolite - 3980 
                 61 
                 0.9253 
                 0.6256 
                 −3% 
               
               
                 picolinic acid 
                 61 
                 0.9259 
                 0.6256 
                 3% 
               
               
                 Metabolite - 2821 
                 61 
                 0.9284 
                 0.6261 
                 −2% 
               
               
                 L-kynurenine 
                 50 
                 0.9317 
                 0.627 
                 −3% 
               
               
                 inosine 
                 61 
                 0.9399 
                 0.6272 
                 −1% 
               
               
                 Metabolite - 2724 
                 61 
                 0.9415 
                 0.6272 
                 −1% 
               
               
                 Isobar-19-includes-D-saccharic 
                 61 
                 0.9431 
                 0.6272 
                 1% 
               
               
                 acid-2-deoxy-D-galactose-2- 
               
               
                 deoxy-D-glucose-L-fucose-L- 
               
               
                 rhamnose 
               
               
                 Metabolite - 4510 
                 50 
                 0.9434 
                 0.6272 
                 −1% 
               
               
                 alpha-keto-glutarate 
                 61 
                 0.9448 
                 0.6272 
                 −6% 
               
               
                 3-methylglutaric acid 
                 61 
                 0.9453 
                 0.6272 
                 0% 
               
               
                 Metabolite - 3051 
                 61 
                 0.9454 
                 0.6272 
                 2% 
               
               
                 Metabolite - 3484 
                 61 
                 0.9472 
                 0.6272 
                 −3% 
               
               
                 Metabolite - 1303 
                 61 
                 0.9513 
                 0.6276 
                 −2% 
               
               
                 Metabolite - 3074 
                 50 
                 0.9517 
                 0.6276 
                 3% 
               
               
                 guanosine 
                 61 
                 0.9553 
                 0.6288 
                 0% 
               
               
                 hippuric acid 
                 61 
                 0.9589 
                 0.6288 
                 2% 
               
               
                 Metabolite - 5211 
                 50 
                 0.9591 
                 0.6288 
                 3% 
               
               
                 Metabolite - 5187 
                 61 
                 0.9644 
                 0.6297 
                 1% 
               
               
                 Metabolite - 1496 
                 61 
                 0.9648 
                 0.6297 
                 0% 
               
               
                 Metabolite - 4550 
                 61 
                 0.9663 
                 0.6297 
                 −2% 
               
               
                 Metabolite - 3365 
                 61 
                 0.97 
                 0.6309 
                 1% 
               
               
                 Metabolite - 4611 
                 50 
                 0.9734 
                 0.6318 
                 0% 
               
               
                 Isobar-4-includes-Gluconic acid- 
                 61 
                 0.9753 
                 0.6318 
                 1% 
               
               
                 DL-arabinose-D-ribose-L-xylose- 
               
               
                 DL-lyxose-D-xylulose 
               
               
                 1-methyladenine 
                 50 
                 0.979 
                 0.633 
                 2% 
               
               
                 3-phospho-d-glycerate 
                 61 
                 0.9819 
                 0.633 
                 1% 
               
               
                 Metabolite - 4365 
                 50 
                 0.9829 
                 0.633 
                 −1% 
               
               
                 Metabolite - 4866 
                 61 
                 0.9912 
                 0.6371 
                 0% 
               
               
                 Metabolite - 4003 
                 61 
                 0.9994 
                 0.6412 
                 0% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
             
               
               
               
               
               
             
           
               
                 TABLE 2 
               
             
             
               
                   
               
               
                 Prostate Cancer Biomarkers from subjects with Metastatic, High 
               
               
                 Grade Prostate Cancer compared to Control subjects. 
               
             
          
           
               
                   
                   
                   
                   
                 % Change 
               
               
                 COMPOUND 
                 Library 
                 p-value 
                 q-value 
                 in PCA 
               
               
                   
               
             
          
           
               
                 inosine 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −269% 
               
               
                 Metabolite - 2-Aminoethyl-phosphonate 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −437% 
               
               
                 Metabolite - 1597 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 110% 
               
               
                 Metabolite - 1498 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 188% 
               
               
                 octadecanoic acid 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 136% 
               
               
                 Metabolite - 3390 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −330% 
               
               
                 riboflavine 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 196% 
               
               
                 leucine 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 216% 
               
               
                 phosphate 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 150% 
               
               
                 anthranilic acid 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 140% 
               
               
                 glycerol 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 352% 
               
               
                 Metabolite - 3808 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −452% 
               
               
                 valine 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 103% 
               
               
                 Metabolite - 1595-possible-glutathione- 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −695% 
               
               
                 metabolite 
               
               
                 n-hexadecanoic acid 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 365% 
               
               
                 heptadecanoic acid 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 201% 
               
               
                 Metabolite - 3998 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 101% 
               
               
                 Metabolite - 1679 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 597% 
               
               
                 phenylalanine 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 93% 
               
               
                 Isobar-24-includes-L-arabitol-adonitol 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 313% 
               
               
                 Metabolite - 2292 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −644% 
               
               
                 tryptophan 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 112% 
               
               
                 Metabolite - 3893 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −757% 
               
               
                 xanthine 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 1072% 
               
               
                 glycerate 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 375% 
               
               
                 Metabolite - 3178 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −1223% 
               
               
                 ribulose-5-phosphate 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 −272% 
               
               
                 noradrenaline 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 88% 
               
               
                 Metabolite - 3085 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 −224% 
               
               
                 Metabolite - 2272 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 594% 
               
               
                 Metabolite - 4013 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 443% 
               
               
                 taurine 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −219% 
               
               
                 uracil 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 933% 
               
               
                 Metabolite - 3165 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 75% 
               
               
                 Metabolite - 2973 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 −214% 
               
               
                 histidine 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 120% 
               
               
                 adenosine 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 −276% 
               
               
                 9-12-octadecadienoic acid-z-z- 
                 50 
                 &lt;0.0001 
                 1.00E−04 
                 518% 
               
               
                 isoleucine 
                 50 
                 &lt;0.0001 
                 1.00E−04 
                 68% 
               
               
                 Metabolite - 3772 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 83% 
               
               
                 DL-homocysteine 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 216% 
               
               
                 pantothenic acid 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 164% 
               
               
                 Metabolite - 3778 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 −327% 
               
               
                 Metabolite - 4611 
                 50 
                 &lt;0.0001 
                 1.00E−04 
                 388% 
               
               
                 Isobar-6-includes-valine-betaine 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 78% 
               
               
                 tetradecanoic acid 
                 50 
                 &lt;0.0001 
                 1.00E−04 
                 810% 
               
               
                 Metabolite - 3810 
                 61 
                 &lt;0.0001 
                 1.00E−04 
                 −261% 
               
               
                 proline 
                 50 
                 &lt;0.0001 
                 1.00E−04 
                 209% 
               
               
                 Metabolite - 1576 
                 61 
                 1.00E−04 
                 1.00E−04 
                 204% 
               
               
                 Metabolite - 5210 
                 50 
                 1.00E−04 
                 1.00E−04 
                 −231% 
               
               
                 4-hydroxyphenylpyruvate 
                 61 
                 1.00E−04 
                 1.00E−04 
                 −423% 
               
               
                 Metabolite - 3102 
                 50 
                 1.00E−04 
                 1.00E−04 
                 918% 
               
               
                 gamma-L-glutamyl-L-glutamine 
                 61 
                 1.00E−04 
                 1.00E−04 
                 −433% 
               
               
                 Metabolite - 1977 
                 61 
                 1.00E−04 
                 1.00E−04 
                 382% 
               
               
                 palmitoleic acid 
                 50 
                 1.00E−04 
                 1.00E−04 
                 1547% 
               
               
                 n-dodecanoate 
                 50 
                 1.00E−04 
                 1.00E−04 
                 418% 
               
               
                 Metabolite - 1114 
                 61 
                 1.00E−04 
                 1.00E−04 
                 106% 
               
               
                 Metabolite - 4617 
                 61 
                 1.00E−04 
                 1.00E−04 
                 217% 
               
               
                 Metabolite - 5107 
                 61 
                 1.00E−04 
                 1.00E−04 
                 268% 
               
               
                 L-allo-threonine 
                 50 
                 1.00E−04 
                 2.00E−04 
                 86% 
               
               
                 threonine 
                 50 
                 1.00E−04 
                 2.00E−04 
                 88% 
               
               
                 Metabolite - 3138 
                 61 
                 1.00E−04 
                 2.00E−04 
                 268% 
               
               
                 tyrosine 
                 61 
                 1.00E−04 
                 2.00E−04 
                 68% 
               
               
                 Metabolite - 1349 
                 61 
                 1.00E−04 
                 2.00E−04 
                 −885% 
               
               
                 arachidonic acid 
                 50 
                 1.00E−04 
                 2.00E−04 
                 164% 
               
               
                 Metabolite - 4046 
                 50 
                 1.00E−04 
                 2.00E−04 
                 3090% 
               
               
                 Metabolite - 4620 
                 61 
                 1.00E−04 
                 2.00E−04 
                 854% 
               
               
                 Metabolite - 4075 
                 50 
                 1.00E−04 
                 2.00E−04 
                 971% 
               
               
                 urea 
                 50 
                 2.00E−04 
                 2.00E−04 
                 234% 
               
               
                 Metabolite - 2181 
                 61 
                 2.00E−04 
                 2.00E−04 
                 189% 
               
               
                 Metabolite - 5209 
                 50 
                 2.00E−04 
                 2.00E−04 
                 −539% 
               
               
                 Metabolite - 2108 
                 61 
                 2.00E−04 
                 2.00E−04 
                 155% 
               
               
                 Metabolite - 1351 
                 61 
                 2.00E−04 
                 2.00E−04 
                 366% 
               
               
                 glycine 
                 50 
                 2.00E−04 
                 2.00E−04 
                 101% 
               
               
                 Metabolite - 3003 
                 50 
                 2.00E−04 
                 2.00E−04 
                 122% 
               
               
                 Metabolite - 4134 
                 50 
                 2.00E−04 
                 2.00E−04 
                 458% 
               
               
                 Metabolite - 1329 
                 61 
                 2.00E−04 
                 2.00E−04 
                 171% 
               
               
                 Metabolite - 1394-possible-Losartan 
                 61 
                 2.00E−04 
                 2.00E−04 
                 158% 
               
               
                 Metabolite - 3014 
                 50 
                 2.00E−04 
                 2.00E−04 
                 327% 
               
               
                 Metabolite - 1116 
                 61 
                 3.00E−04 
                 3.00E−04 
                 446% 
               
               
                 Metabolite - 5212 
                 50 
                 3.00E−04 
                 3.00E−04 
                 −488% 
               
               
                 Metabolite - 1465 
                 61 
                 3.00E−04 
                 3.00E−04 
                 512% 
               
               
                 Metabolite - 5228 
                 50 
                 3.00E−04 
                 3.00E−04 
                 86% 
               
               
                 Isobar-2-includes-3-amino-isobutyrate- 
                 61 
                 3.00E−04 
                 3.00E−04 
                 249% 
               
               
                 2-amino-butyrate-4-aminobutanoic acid- 
               
               
                 dimethylglycine-choline- 
               
               
                 glutathione-reduced 
                 61 
                 3.00E−04 
                 3.00E−04 
                 −819% 
               
               
                 1-7-dihydro-6h-purin-6-one 
                 61 
                 3.00E−04 
                 3.00E−04 
                 63% 
               
               
                 Metabolite - 2924 
                 50 
                 3.00E−04 
                 3.00E−04 
                 332% 
               
               
                 methionine 
                 61 
                 3.00E−04 
                 3.00E−04 
                 68% 
               
               
                 Metabolite - 4649 
                 61 
                 4.00E−04 
                 3.00E−04 
                 224% 
               
               
                 fumaric acid 
                 50 
                 4.00E−04 
                 3.00E−04 
                 196% 
               
               
                 Metabolite - 1593 
                 61 
                 4.00E−04 
                 4.00E−04 
                 −409% 
               
               
                 inositol-1-phosphate 
                 50 
                 4.00E−04 
                 4.00E−04 
                 163% 
               
               
                 Metabolite - 4051 
                 50 
                 4.00E−04 
                 4.00E−04 
                 663% 
               
               
                 lactate 
                 50 
                 4.00E−04 
                 4.00E−04 
                 49% 
               
               
                 Metabolite - 4117-possible-propranolol- 
                 61 
                 4.00E−04 
                 4.00E−04 
                 267% 
               
               
                 or-2-heptyl-3-hydroxy-quinolone 
               
               
                 N-N-dimethylarginine 
                 61 
                 4.00E−04 
                 4.00E−04 
                 267% 
               
               
                 Metabolite - 3370 
                 61 
                 4.00E−04 
                 4.00E−04 
                 79% 
               
               
                 citric acid 
                 50 
                 5.00E−04 
                 4.00E−04 
                 −1943% 
               
               
                 glyceric acid 
                 50 
                 5.00E−04 
                 4.00E−04 
                 125% 
               
               
                 Metabolite - 3215 
                 61 
                 5.00E−04 
                 4.00E−04 
                 110% 
               
               
                 1-methyladenosine 
                 61 
                 6.00E−04 
                 5.00E−04 
                 620% 
               
               
                 5-hydroxyindoleacetate 
                 50 
                 6.00E−04 
                 5.00E−04 
                 −319% 
               
               
                 S-5-adenosyl-L-methionine 
                 61 
                 6.00E−04 
                 5.00E−04 
                 230% 
               
               
                 catechol 
                 61 
                 7.00E−04 
                 5.00E−04 
                 595% 
               
               
                 Metabolite - 5110 
                 61 
                 7.00E−04 
                 5.00E−04 
                 278% 
               
               
                 Metabolite - 1069-possible- 
                 61 
                 7.00E−04 
                 5.00E−04 
                 −379% 
               
               
                 dehydroepiandrosterone-sulfate- 
               
               
                 Metabolite - 4593 
                 50 
                 7.00E−04 
                 5.00E−04 
                 113% 
               
               
                 elaidic acid 
                 50 
                 7.00E−04 
                 5.00E−04 
                 526% 
               
               
                 Metabolite - 3833 
                 61 
                 7.00E−04 
                 6.00E−04 
                 247% 
               
               
                 Metabolite - 2711 
                 61 
                 8.00E−04 
                 6.00E−04 
                 84% 
               
               
                 carnitine 
                 61 
                 8.00E−04 
                 6.00E−04 
                 155% 
               
               
                 D-allose 
                 50 
                 8.00E−04 
                 6.00E−04 
                 −1265% 
               
               
                 Metabolite - 3094 
                 50 
                 9.00E−04 
                 6.00E−04 
                 49% 
               
               
                 Metabolite - 5108 
                 61 
                 9.00E−04 
                 6.00E−04 
                 237% 
               
               
                 Metabolite - 3064 
                 61 
                 9.00E−04 
                 6.00E−04 
                 195% 
               
               
                 L-alpha-glycerophosphorylcholine 
                 61 
                 9.00E−04 
                 6.00E−04 
                 361% 
               
               
                 Metabolite - 5128 
                 61 
                 9.00E−04 
                 6.00E−04 
                 −2480% 
               
               
                 Metabolite - 2567 
                 61 
                 9.00E−04 
                 6.00E−04 
                 132% 
               
               
                 uric acid 
                 61 
                 9.00E−04 
                 7.00E−04 
                 142% 
               
               
                 quinolinic acid 
                 61 
                 0.001 
                 7.00E−04 
                 173% 
               
               
                 Metabolite - 4518 
                 50 
                 0.001 
                 7.00E−04 
                 618% 
               
               
                 Metabolite - 4428 
                 61 
                 0.001 
                 7.00E−04 
                 210% 
               
               
                 Metabolite - 5214 
                 50 
                 0.0011 
                 7.00E−04 
                 −421% 
               
               
                 Metabolite - 3044 
                 61 
                 0.0011 
                 7.00E−04 
                 187% 
               
               
                 Metabolite - 3816 
                 61 
                 0.0011 
                 7.00E−04 
                 −2267% 
               
               
                 Metabolite - 1831-possible-Cl-adduct- 
                 61 
                 0.0011 
                 7.00E−04 
                 142% 
               
               
                 of-citrulline 
               
               
                 guanosine 
                 61 
                 0.0012 
                 7.00E−04 
                 −191% 
               
               
                 3-methyl-L-histidine 
                 61 
                 0.0012 
                 8.00E−04 
                 83% 
               
               
                 Metabolite - 1843 
                 61 
                 0.0012 
                 8.00E−04 
                 524% 
               
               
                 cysteine 
                 50 
                 0.0012 
                 8.00E−04 
                 988% 
               
               
                 Metabolite - 5187 
                 61 
                 0.0012 
                 8.00E−04 
                 354% 
               
               
                 ethylmalonic acid 
                 61 
                 0.0012 
                 8.00E−04 
                 1277% 
               
               
                 Metabolite - 2766 
                 61 
                 0.0012 
                 8.00E−04 
                 −2129% 
               
               
                 Metabolite - 1104 
                 61 
                 0.0014 
                 8.00E−04 
                 −200% 
               
               
                 3-methoxy-L-tyrosine 
                 50 
                 0.0014 
                 9.00E−04 
                 −570% 
               
               
                 Metabolite - 3807 
                 61 
                 0.0014 
                 9.00E−04 
                 346% 
               
               
                 DL-pipecolic acid 
                 61 
                 0.0015 
                 9.00E−04 
                 296% 
               
               
                 Metabolite - 2041 
                 61 
                 0.0015 
                 9.00E−04 
                 198% 
               
               
                 malic acid 
                 50 
                 0.0015 
                 9.00E−04 
                 88% 
               
               
                 Metabolite - 4331 
                 61 
                 0.0016 
                 9.00E−04 
                 97% 
               
               
                 Metabolite - 5166 
                 61 
                 0.0017 
                 0.001 
                 157% 
               
               
                 Metabolite - 2111 
                 61 
                 0.0018 
                 0.001 
                 134% 
               
               
                 Metabolite - 5167 
                 61 
                 0.0018 
                 0.001 
                 146% 
               
               
                 Metabolite - 2867 
                 61 
                 0.0018 
                 0.001 
                 −6300% 
               
               
                 3-phospho-d-glycerate 
                 61 
                 0.0018 
                 0.001 
                 −210% 
               
               
                 Metabolite - 2109 
                 61 
                 0.0019 
                 0.001 
                 179% 
               
               
                 Metabolite - 5232 
                 50 
                 0.0019 
                 0.0011 
                 422% 
               
               
                 D-ribose 
                 50 
                 0.002 
                 0.0011 
                 −466% 
               
               
                 Metabolite - 3771 
                 61 
                 0.002 
                 0.0011 
                 −163% 
               
               
                 alanine 
                 50 
                 0.002 
                 0.0011 
                 86% 
               
               
                 Metabolite - 2753 
                 61 
                 0.002 
                 0.0011 
                 227% 
               
               
                 xanthosine 
                 50 
                 0.002 
                 0.0011 
                 −391% 
               
               
                 arabinose 
                 50 
                 0.002 
                 0.0011 
                 −437% 
               
               
                 Metabolite - 1323-possible-4- 
                 61 
                 0.0021 
                 0.0011 
                 311% 
               
               
                 sulfobenzyl-alcohol 
               
               
                 Metabolite - 3489 
                 61 
                 0.0021 
                 0.0011 
                 −552% 
               
               
                 trans-4-hydroxyproline 
                 50 
                 0.0022 
                 0.0011 
                 208% 
               
               
                 Metabolite - 3966 
                 61 
                 0.0022 
                 0.0012 
                 159% 
               
               
                 Metabolite - 1713 
                 61 
                 0.0025 
                 0.0013 
                 212% 
               
               
                 Metabolite - 2237 
                 61 
                 0.0026 
                 0.0013 
                 307% 
               
               
                 Metabolite - 2548 
                 61 
                 0.0026 
                 0.0013 
                 97% 
               
               
                 Metabolite - 3364 
                 61 
                 0.0026 
                 0.0013 
                 272% 
               
               
                 melatonin 
                 50 
                 0.0026 
                 0.0013 
                 227% 
               
               
                 Isobar-5-includes-asparagine-ornithine 
                 61 
                 0.0028 
                 0.0014 
                 105% 
               
               
                 Metabolite - 1819 
                 61 
                 0.0029 
                 0.0014 
                 69% 
               
               
                 inositol 
                 50 
                 0.0029 
                 0.0014 
                 −541% 
               
               
                 spermine 
                 50 
                 0.0029 
                 0.0014 
                 −5110% 
               
               
                 Metabolite - 1288 
                 61 
                 0.003 
                 0.0014 
                 221% 
               
               
                 Metabolite - 5109 
                 61 
                 0.0031 
                 0.0015 
                 385% 
               
               
                 thymine 
                 50 
                 0.0031 
                 0.0015 
                 561% 
               
               
                 Isobar-19-includes-D-saccharic acid-2- 
                 61 
                 0.0031 
                 0.0015 
                 −213% 
               
               
                 deoxy-D-galactose-2-deoxy-D-glucose- 
               
               
                 L-fucose-L-rhamnose 
               
               
                 Metabolite - 2141 
                 61 
                 0.0032 
                 0.0015 
                 263% 
               
               
                 Metabolite - 1327-possible-bilirubin 
                 61 
                 0.0033 
                 0.0015 
                 84% 
               
               
                 Metabolite - 2900- 
                 61 
                 0.0034 
                 0.0016 
                 152% 
               
               
                 alpha-4-dihydroxybenzenepropanoic 
                 50 
                 0.0034 
                 0.0016 
                 2300% 
               
               
                 acid 
               
               
                 Metabolite - 3183-possible-gamma-L- 
                 61 
                 0.0035 
                 0.0016 
                 241% 
               
               
                 glutamyl-L-phenylalanine-or-aspartame 
               
               
                 glutamic acid 
                 50 
                 0.0036 
                 0.0017 
                 114% 
               
               
                 5-s-methyl-5-thioadenosine 
                 61 
                 0.0036 
                 0.0017 
                 235% 
               
               
                 2-deoxy-D-ribose 
                 61 
                 0.0037 
                 0.0017 
                 68% 
               
               
                 4-hydroxy-2-quinolinecarboxylic acid 
                 61 
                 0.0037 
                 0.0017 
                 81% 
               
               
                 Metabolite - 4869 
                 61 
                 0.0038 
                 0.0017 
                 184% 
               
               
                 Metabolite - 4015 
                 50 
                 0.0038 
                 0.0017 
                 247% 
               
               
                 N-acetylserotonin 
                 50 
                 0.0038 
                 0.0017 
                 1007% 
               
               
                 allantoin 
                 61 
                 0.0039 
                 0.0018 
                 164% 
               
               
                 Metabolite - 2118 
                 61 
                 0.0041 
                 0.0018 
                 −138% 
               
               
                 Metabolite - 2323 
                 61 
                 0.0041 
                 0.0018 
                 111% 
               
               
                 Isobar-22-includes-glutamic acid-O- 
                 61 
                 0.0041 
                 0.0018 
                 52% 
               
               
                 acetyl-L-serine 
               
               
                 mercaptopyruvate 
                 61 
                 0.0043 
                 0.0019 
                 130% 
               
               
                 3-methylglutaric acid 
                 61 
                 0.0044 
                 0.0019 
                 319% 
               
               
                 Metabolite - 2139 
                 61 
                 0.0045 
                 0.0019 
                 165% 
               
               
                 Spermidine 
                 50 
                 0.0045 
                 0.0019 
                 −2575% 
               
               
                 Metabolite - 3974 
                 61 
                 0.0045 
                 0.0019 
                 114% 
               
               
                 azelaic acid 
                 61 
                 0.0045 
                 0.0019 
                 90% 
               
               
                 Metabolite - 5186 
                 61 
                 0.0048 
                 0.002 
                 6750% 
               
               
                 4-acetamidobutyric acid 
                 61 
                 0.0048 
                 0.002 
                 754% 
               
               
                 Metabolite - 5215 
                 50 
                 0.0049 
                 0.002 
                 −151% 
               
               
                 dethiobiotin 
                 50 
                 0.0049 
                 0.002 
                 45% 
               
               
                 Metabolite - 1496 
                 61 
                 0.0049 
                 0.002 
                 46% 
               
               
                 Metabolite - 3955 
                 61 
                 0.0049 
                 0.002 
                 −138% 
               
               
                 2-keto-L-gulonic acid 
                 50 
                 0.0054 
                 0.0022 
                 −167% 
               
               
                 Metabolite - 5170 
                 61 
                 0.0055 
                 0.0022 
                 −600% 
               
               
                 Metabolite - 2466 
                 61 
                 0.006 
                 0.0024 
                 −194% 
               
               
                 caffeine 
                 61 
                 0.0064 
                 0.0026 
                 −287% 
               
               
                 Isobar-40-includes-Maltotetraose- 
                 61 
                 0.0066 
                 0.0027 
                 −264% 
               
               
                 stachyose 
               
               
                 Metabolite - 1211 
                 61 
                 0.0069 
                 0.0027 
                 −188% 
               
               
                 Metabolite - 4706 
                 61 
                 0.0069 
                 0.0027 
                 304% 
               
               
                 Metabolite - 4027 
                 50 
                 0.0069 
                 0.0027 
                 520% 
               
               
                 Metabolite - 4150 
                 50 
                 0.007 
                 0.0028 
                 −483% 
               
               
                 4-methyl-2-oxopentanoate 
                 61 
                 0.0072 
                 0.0028 
                 194% 
               
               
                 Metabolite - 1216 
                 61 
                 0.0073 
                 0.0028 
                 109% 
               
               
                 Metabolite - 3837 
                 61 
                 0.0074 
                 0.0029 
                 210% 
               
               
                 S-adenosyl-l-homocysteine 
                 61 
                 0.0075 
                 0.0029 
                 72% 
               
               
                 Metabolite - 2768 
                 61 
                 0.0077 
                 0.0029 
                 −800% 
               
               
                 suberic acid 
                 61 
                 0.008 
                 0.0031 
                 106% 
               
               
                 Metabolite - 3554 
                 61 
                 0.0081 
                 0.0031 
                 272% 
               
               
                 pyrophosphate 
                 50 
                 0.0081 
                 0.0031 
                 120% 
               
               
                 Metabolite - 3996 
                 50 
                 0.0081 
                 0.0031 
                 86% 
               
               
                 3-hydroxy-3-methylglutarate 
                 50 
                 0.0084 
                 0.0031 
                 123% 
               
               
                 Metabolite - 4615 
                 61 
                 0.0084 
                 0.0031 
                 120% 
               
               
                 4-Guanidinobutanoic acid 
                 61 
                 0.0084 
                 0.0031 
                 110% 
               
               
                 Metabolite - 2348 
                 61 
                 0.0088 
                 0.0032 
                 151% 
               
               
                 Metabolite - 1980 
                 61 
                 0.0088 
                 0.0032 
                 138% 
               
               
                 N-5-aminocarbonyl-L-ornithine 
                 50 
                 0.0089 
                 0.0033 
                 177% 
               
               
                 Metabolite - 3997 
                 61 
                 0.009 
                 0.0033 
                 1100% 
               
               
                 fructose 
                 50 
                 0.0093 
                 0.0034 
                 −336% 
               
               
                 Metabolite - 1286 
                 61 
                 0.0093 
                 0.0034 
                 −127% 
               
               
                 Metabolite - 1342-possible- 
                 61 
                 0.0094 
                 0.0034 
                 229% 
               
               
                 phenylacetylglutamine 
               
               
                 Metabolite - 4866 
                 61 
                 0.0099 
                 0.0036 
                 −479% 
               
               
                 Metabolite - 3020 
                 50 
                 0.0103 
                 0.0037 
                 97% 
               
               
                 Metabolite - 2607 
                 61 
                 0.0103 
                 0.0037 
                 147% 
               
               
                 Metabolite - 1609 
                 61 
                 0.0104 
                 0.0037 
                 −227% 
               
               
                 Metabolite - 4516 
                 50 
                 0.0115 
                 0.0041 
                 −213% 
               
               
                 1-methyladenine 
                 50 
                 0.0116 
                 0.0041 
                 −580% 
               
               
                 Metabolite - 2232 
                 61 
                 0.0116 
                 0.0041 
                 −242% 
               
               
                 picolinic acid 
                 61 
                 0.0118 
                 0.0041 
                 137% 
               
               
                 Metabolite - 2774 
                 61 
                 0.0126 
                 0.0044 
                 96% 
               
               
                 Metabolite - 2690 
                 61 
                 0.0127 
                 0.0044 
                 2080% 
               
               
                 Metabolite - 3221 
                 61 
                 0.0128 
                 0.0044 
                 107% 
               
               
                 Isobar-30-includes-maltotetraose- 
                 61 
                 0.0132 
                 0.0045 
                 −202% 
               
               
                 stachyose 
               
               
                 Metabolite - 3180 
                 61 
                 0.0134 
                 0.0046 
                 174% 
               
               
                 Metabolite - 3220 
                 61 
                 0.0134 
                 0.0046 
                 267% 
               
               
                 Metabolite - 3752 
                 61 
                 0.0135 
                 0.0046 
                 1122% 
               
               
                 Metabolite - 4787 
                 61 
                 0.0135 
                 0.0046 
                 −540% 
               
               
                 Metabolite - 4365 
                 50 
                 0.0146 
                 0.0049 
                 −229% 
               
               
                 Metabolite - 3957 
                 61 
                 0.0147 
                 0.0049 
                 59% 
               
               
                 DL-cystathionine 
                 50 
                 0.0148 
                 0.0049 
                 271% 
               
               
                 2-deoxyuridine 
                 61 
                 0.0149 
                 0.0049 
                 128% 
               
               
                 Metabolite - 3379 
                 61 
                 0.0151 
                 0.005 
                 −138% 
               
               
                 sarcosine 
                 50 
                 0.0153 
                 0.005 
                 2138% 
               
               
                 Metabolite - 4018 
                 61 
                 0.0155 
                 0.0051 
                 813% 
               
               
                 cholesterol 
                 50 
                 0.0162 
                 0.0053 
                 33% 
               
               
                 5-6-dihydrouracil 
                 61 
                 0.017 
                 0.0055 
                 154% 
               
               
                 5-oxoproline 
                 50 
                 0.0174 
                 0.0057 
                 55% 
               
               
                 3-amino-isobutyrate 
                 50 
                 0.0177 
                 0.0057 
                 1561% 
               
               
                 Metabolite - 1961-retired-glycocholic 
                 61 
                 0.0179 
                 0.0058 
                 691% 
               
               
                 acid 
               
               
                 Metabolite - 4043 
                 50 
                 0.0185 
                 0.0059 
                 38% 
               
               
                 Metabolite - 2981 
                 50 
                 0.0186 
                 0.0059 
                 27% 
               
               
                 Metabolite - 3984 
                 61 
                 0.0186 
                 0.0059 
                 800% 
               
               
                 tyramine 
                 50 
                 0.0186 
                 0.0059 
                 38% 
               
               
                 Metabolite - 3526 
                 61 
                 0.0194 
                 0.0061 
                 127% 
               
               
                 Metabolite - 4168 
                 61 
                 0.0198 
                 0.0062 
                 54% 
               
               
                 Putrescine 
                 50 
                 0.0199 
                 0.0062 
                 −2967% 
               
               
                 Metabolite - 2099 
                 61 
                 0.0204 
                 0.0064 
                 −247% 
               
               
                 pyridoxamine-phosphate 
                 61 
                 0.0205 
                 0.0064 
                 −197% 
               
               
                 sn-Glycerol-3-phosphate 
                 50 
                 0.0214 
                 0.0066 
                 738% 
               
               
                 GABA 
                 50 
                 0.022 
                 0.0068 
                 −192% 
               
               
                 Metabolite - 4362 
                 50 
                 0.0223 
                 0.0069 
                 −215% 
               
               
                 uridine-5-diphosphoglucose 
                 50 
                 0.0226 
                 0.0069 
                 −142% 
               
               
                 saccharopine 
                 61 
                 0.0231 
                 0.007 
                 81% 
               
               
                 Metabolite - 3132 
                 61 
                 0.0231 
                 0.007 
                 −195% 
               
               
                 Metabolite - 4550 
                 61 
                 0.0234 
                 0.0071 
                 92% 
               
               
                 asparagine 
                 50 
                 0.0235 
                 0.0071 
                 81% 
               
               
                 Metabolite - 2143 
                 61 
                 0.0238 
                 0.0071 
                 345% 
               
               
                 Metabolite - 1970 
                 61 
                 0.0253 
                 0.0076 
                 141% 
               
               
                 L-kynurenine 
                 50 
                 0.0258 
                 0.0077 
                 335% 
               
               
                 Metabolite - 1129 
                 61 
                 0.0259 
                 0.0077 
                 −183% 
               
               
                 Metabolite - 1333 
                 61 
                 0.0263 
                 0.0078 
                 −268% 
               
               
                 Metabolite - 2406 
                 61 
                 0.0264 
                 0.0078 
                 238% 
               
               
                 Metabolite - 4632 
                 50 
                 0.0266 
                 0.0078 
                 53% 
               
               
                 Metabolite - 3123 
                 61 
                 0.0267 
                 0.0078 
                 87% 
               
               
                 Metabolite - 1911 
                 61 
                 0.0274 
                 0.008 
                 100% 
               
               
                 Metabolite - 2806 
                 61 
                 0.0277 
                 0.0081 
                 −154% 
               
               
                 Metabolite - 4014 
                 50 
                 0.0292 
                 0.0085 
                 69% 
               
               
                 Metabolite - 1608 
                 61 
                 0.0295 
                 0.0085 
                 −605% 
               
               
                 Metabolite - 1974 
                 61 
                 0.0295 
                 0.0085 
                 218% 
               
               
                 Metabolite - 3708 
                 61 
                 0.0297 
                 0.0085 
                 46% 
               
               
                 Metabolite - 3896 
                 61 
                 0.0297 
                 0.0085 
                 360% 
               
               
                 Metabolite - 1303 
                 61 
                 0.0303 
                 0.0086 
                 −256% 
               
               
                 Metabolite - 2212 
                 61 
                 0.0308 
                 0.0087 
                 453% 
               
               
                 glutarate 
                 61 
                 0.0309 
                 0.0087 
                 155% 
               
               
                 Metabolite - 3436 
                 61 
                 0.0316 
                 0.0089 
                 148% 
               
               
                 D-sorbitol-6-phosphate 
                 50 
                 0.0319 
                 0.009 
                 −190% 
               
               
                 Metabolite - 3430 
                 61 
                 0.0324 
                 0.0091 
                 110% 
               
               
                 Metabolite - 3992- 
                 61 
                 0.033 
                 0.0092 
                 −132% 
               
               
                 Isobar-1-includes-mannose-fructose- 
                 61 
                 0.034 
                 0.0094 
                 −187% 
               
               
                 glucose-galactose-alpha-L- 
               
               
                 sorbopyranose-Inositol-D-allose 
               
               
                 Metabolite - 2390 
                 61 
                 0.0345 
                 0.0096 
                 343% 
               
               
                 Metabolite - 3002 
                 50 
                 0.0346 
                 0.0096 
                 33% 
               
               
                 Metabolite - 3545 
                 61 
                 0.0354 
                 0.0097 
                 165% 
               
               
                 Metabolite - 1186 
                 61 
                 0.0373 
                 0.0102 
                 −1210% 
               
               
                 Metabolite - 1111-possible- 
                 61 
                 0.0375 
                 0.0103 
                 50% 
               
               
                 methylnitronitrosoguanidine-or-ethyl- 
               
               
                 thiocarbamoylacetate 
               
               
                 Metabolite - 5207 
                 50 
                 0.0377 
                 0.0103 
                 −136% 
               
               
                 Metabolite - 3016 
                 50 
                 0.0379 
                 0.0103 
                 −184% 
               
               
                 Metabolite - 1963 
                 61 
                 0.0393 
                 0.0106 
                 −151% 
               
               
                 xylitol 
                 50 
                 0.0393 
                 0.0106 
                 123% 
               
               
                 Metabolite - 3022 
                 50 
                 0.0396 
                 0.0107 
                 92% 
               
               
                 Metabolite - 2897 
                 61 
                 0.0416 
                 0.0112 
                 92% 
               
               
                 uridine-5-monophosphate 
                 61 
                 0.0433 
                 0.0116 
                 −161% 
               
               
                 Metabolite - 2027 
                 61 
                 0.044 
                 0.0117 
                 490% 
               
               
                 2-deoxyuridine-5-triphosphate 
                 61 
                 0.0444 
                 0.0118 
                 −174% 
               
               
                 Metabolite - 3034 
                 50 
                 0.0448 
                 0.0119 
                 67% 
               
               
                 3-hydroxybutanoic acid 
                 50 
                 0.0476 
                 0.0125 
                 218% 
               
               
                 3-methyl-2-oxovaleric acid 
                 61 
                 0.0477 
                 0.0125 
                 241% 
               
               
                 Metabolite - 3980 
                 61 
                 0.0484 
                 0.0127 
                 −169% 
               
               
                 niacinamide 
                 61 
                 0.052 
                 0.0135 
                 −138% 
               
               
                 Isobar-27-includes-L-kynurenine-alpha- 
                 61 
                 0.052 
                 0.0135 
                 645% 
               
               
                 2-diamino-gamma-oxobenzenebutanoic 
               
               
                 acid 
               
               
                 Metabolite - 4133 
                 50 
                 0.0522 
                 0.0135 
                 120% 
               
               
                 Metabolite - 2827 
                 61 
                 0.0526 
                 0.0136 
                 −202% 
               
               
                 Metabolite - 5189 
                 61 
                 0.0536 
                 0.0138 
                 110% 
               
               
                 Metabolite - 2778 
                 61 
                 0.0537 
                 0.0138 
                 269% 
               
               
                 Metabolite - 3027 
                 50 
                 0.0537 
                 0.0138 
                 130% 
               
               
                 biliverdin 
                 61 
                 0.0539 
                 0.0138 
                 −151% 
               
               
                 Metabolite - 3813 
                 61 
                 0.0547 
                 0.0139 
                 146% 
               
               
                 uridine-5-diphosphoglucuronic acid 
                 50 
                 0.055 
                 0.014 
                 129% 
               
               
                 Metabolite - 3951 
                 61 
                 0.0551 
                 0.014 
                 64% 
               
               
                 phytonadione 
                 50 
                 0.0554 
                 0.014 
                 29% 
               
               
                 Metabolite - 3139 
                 61 
                 0.0565 
                 0.0142 
                 71% 
               
               
                 Metabolite - 3176-possible-creatine 
                 61 
                 0.0567 
                 0.0142 
                 −129% 
               
               
                 Metabolite - 1718 
                 61 
                 0.0568 
                 0.0142 
                 −169% 
               
               
                 Metabolite - 3783 
                 61 
                 0.0574 
                 0.0143 
                 −174% 
               
               
                 Metabolite - 4616 
                 61 
                 0.0585 
                 0.0145 
                 210% 
               
               
                 sorbitol 
                 50 
                 0.0592 
                 0.0147 
                 841% 
               
               
                 Metabolite - 2064 
                 61 
                 0.0623 
                 0.0154 
                 54% 
               
               
                 cytidine 
                 61 
                 0.0628 
                 0.0155 
                 181% 
               
               
                 Metabolite - 5126 
                 61 
                 0.0633 
                 0.0156 
                 −145% 
               
               
                 beta-alanine 
                 50 
                 0.0642 
                 0.0157 
                 52% 
               
               
                 Metabolite - 4567 
                 61 
                 0.066 
                 0.0161 
                 632% 
               
               
                 glucarate 
                 50 
                 0.0686 
                 0.0166 
                 −326% 
               
               
                 Metabolite - 3539 
                 61 
                 0.0687 
                 0.0166 
                 143% 
               
               
                 Metabolite - 3056 
                 61 
                 0.0688 
                 0.0166 
                 1354% 
               
               
                 Metabolite - 2072 
                 61 
                 0.0689 
                 0.0166 
                 368% 
               
               
                 Metabolite - 4032 
                 50 
                 0.0745 
                 0.0179 
                 162% 
               
               
                 Metabolite - 5229 
                 50 
                 0.0758 
                 0.0182 
                 −144% 
               
               
                 beta-nicotinamide-adenine-dinucleotide 
                 61 
                 0.0761 
                 0.0182 
                 2363% 
               
               
                 Metabolite - 3960 
                 61 
                 0.0763 
                 0.0182 
                 −140% 
               
               
                 Metabolite - 2121 
                 61 
                 0.0771 
                 0.0183 
                 98% 
               
               
                 Metabolite - 3238 
                 61 
                 0.0778 
                 0.0185 
                 247% 
               
               
                 Metabolite - 3129 
                 61 
                 0.0848 
                 0.02 
                 −118% 
               
               
                 25-hydroxycholesterol 
                 50 
                 0.0913 
                 0.0215 
                 11% 
               
               
                 Metabolite - 5226 
                 50 
                 0.0977 
                 0.023 
                 100% 
               
               
                 Metabolite - 1575 
                 61 
                 0.1 
                 0.0234 
                 −188% 
               
               
                 3-nitro-L-tyrosine 
                 50 
                 0.1027 
                 0.024 
                 96% 
               
               
                 Metabolite - 1142-possible-5- 
                 61 
                 0.104 
                 0.0242 
                 428% 
               
               
                 hydroxypentanoate-or-beta- 
               
               
                 hydroxyisovaleric acid 
               
               
                 Metabolite - 2250 
                 61 
                 0.1053 
                 0.0245 
                 −150% 
               
               
                 gamma-glu-cys 
                 61 
                 0.1128 
                 0.0261 
                 −229% 
               
               
                 Metabolite - 2853 
                 61 
                 0.1138 
                 0.0263 
                 79% 
               
               
                 Metabolite - 3756 
                 61 
                 0.1144 
                 0.0264 
                 593% 
               
               
                 Metabolite - 2368 
                 61 
                 0.115 
                 0.0264 
                 −507% 
               
               
                 o-phosphoethanolamine 
                 50 
                 0.1171 
                 0.0268 
                 70% 
               
               
                 Metabolite - 1497 
                 61 
                 0.1186 
                 0.0271 
                 −135% 
               
               
                 Metabolite - 3475 
                 61 
                 0.1222 
                 0.0278 
                 −148% 
               
               
                 Metabolite - 2185 
                 61 
                 0.1229 
                 0.0279 
                 61% 
               
               
                 alpha-L-sorbopyranose 
                 50 
                 0.1302 
                 0.0295 
                 −139% 
               
               
                 Metabolite - 4512 
                 50 
                 0.1307 
                 0.0295 
                 −167% 
               
               
                 histamine 
                 61 
                 0.1324 
                 0.0298 
                 −130% 
               
               
                 Metabolite - 1085-possible-isolobinine- 
                 61 
                 0.135 
                 0.0303 
                 34% 
               
               
                 or-4-aminoestra-1-3-5-10-triene-3- 
               
               
                 17beta-diol 
               
               
                 Isobar-18-includes-D-fructose-1- 
                 61 
                 0.1383 
                 0.0309 
                 52% 
               
               
                 phosphate-beta-D-fructose-6- 
               
               
                 phosphate 
               
               
                 Metabolite - 2824 
                 61 
                 0.1384 
                 0.0309 
                 125% 
               
               
                 Metabolite - 3848 
                 61 
                 0.1384 
                 0.0309 
                 55% 
               
               
                 biotin 
                 61 
                 0.1397 
                 0.0311 
                 −169% 
               
               
                 L-homoserine-lactone 
                 61 
                 0.1404 
                 0.0311 
                 −118% 
               
               
                 cytidine-5-monophosphate 
                 61 
                 0.1411 
                 0.0312 
                 41% 
               
               
                 Metabolite - 3952 
                 61 
                 0.1461 
                 0.0322 
                 −144% 
               
               
                 Metabolite - 3576 
                 61 
                 0.1462 
                 0.0322 
                 26% 
               
               
                 Metabolite - 2821 
                 61 
                 0.1476 
                 0.0324 
                 291% 
               
               
                 Metabolite - 2255 
                 61 
                 0.1483 
                 0.0324 
                 −169% 
               
               
                 mannose 
                 50 
                 0.1503 
                 0.0328 
                 −147% 
               
               
                 alpha-amino-adipate 
                 50 
                 0.1518 
                 0.033 
                 113% 
               
               
                 Metabolite - 3696-retired-isobar- 
                 61 
                 0.152 
                 0.033 
                 230% 
               
               
                 glycocheBenignoxycholic acid- 
               
               
                 glycodeoxycholic acid 
               
               
                 glucose-6-phosphate 
                 50 
                 0.153 
                 0.0331 
                 −144% 
               
               
                 Metabolite - 2724 
                 61 
                 0.1543 
                 0.0333 
                 51% 
               
               
                 Metabolite - 1616 
                 61 
                 0.1552 
                 0.0334 
                 −158% 
               
               
                 Metabolite - 2347 
                 61 
                 0.1567 
                 0.0337 
                 42% 
               
               
                 Metabolite - 2313 
                 61 
                 0.1604 
                 0.0344 
                 22% 
               
               
                 Metabolite - 2389 
                 61 
                 0.1657 
                 0.0354 
                 22% 
               
               
                 mannose-6-phosphate 
                 50 
                 0.1678 
                 0.0357 
                 −200% 
               
               
                 Metabolite - 4503 
                 50 
                 0.1692 
                 0.036 
                 426% 
               
               
                 serine 
                 50 
                 0.1707 
                 0.0362 
                 22% 
               
               
                 Metabolite - 2005 
                 61 
                 0.172 
                 0.0364 
                 52% 
               
               
                 Metabolite - 4806 
                 50 
                 0.1728 
                 0.0364 
                 22% 
               
               
                 Metabolite - 4030-possible- 
                 61 
                 0.1763 
                 0.0371 
                 52% 
               
               
                 glutethimide-or-securinine 
               
               
                 Metabolite - 3832-possible-phenol- 
                 61 
                 0.1775 
                 0.0372 
                 199% 
               
               
                 sulfate 
               
               
                 glucono-gamma-lactone 
                 50 
                 0.1776 
                 0.0372 
                 −143% 
               
               
                 Metabolite - 1070 
                 61 
                 0.1836 
                 0.0383 
                 23% 
               
               
                 Metabolite - 4019 
                 50 
                 0.1844 
                 0.0384 
                 32% 
               
               
                 Metabolite - 4355 
                 50 
                 0.1854 
                 0.0385 
                 22% 
               
               
                 N-acetyl-D-glucosamine 
                 50 
                 0.186 
                 0.0385 
                 31% 
               
               
                 Metabolite - 2198 
                 61 
                 0.1861 
                 0.0385 
                 −144% 
               
               
                 Metabolite - 4053 
                 50 
                 0.1928 
                 0.0397 
                 45% 
               
               
                 Isobar-3-includes-inositol-1-phosphate- 
                 61 
                 0.1941 
                 0.0399 
                 −127% 
               
               
                 mannose-6-phosphate-glucose-6- 
               
               
                 phosphate-D-mannose-1-phosphate- 
               
               
                 alpha-D-glucose-1-phosphate-alpha-D- 
               
               
                 galactose-1-phosphate 
               
               
                 maltose 
                 50 
                 0.1978 
                 0.0406 
                 426% 
               
               
                 Metabolite - 4868-possible-Bradykinin 
                 61 
                 0.1998 
                 0.0409 
                 −120% 
               
               
                 Metabolite - 4497 
                 50 
                 0.2013 
                 0.0411 
                 −132% 
               
               
                 Isobar-4-includes-Gluconic acid-DL- 
                 61 
                 0.2053 
                 0.0418 
                 −129% 
               
               
                 arabinose-D-ribose-L-xylose-DL-lyxose- 
               
               
                 D-xylulose 
               
               
                 Metabolite - 1457 
                 61 
                 0.2062 
                 0.0419 
                 41% 
               
               
                 Metabolite - 2691 
                 61 
                 0.2102 
                 0.0426 
                 48% 
               
               
                 Metabolite - 2075 
                 61 
                 0.2122 
                 0.0428 
                 −161% 
               
               
                 dulcitol 
                 50 
                 0.2122 
                 0.0428 
                 −146% 
               
               
                 Metabolite - 4931 
                 61 
                 0.2153 
                 0.0433 
                 30% 
               
               
                 orotidine-5-phosphate 
                 61 
                 0.2187 
                 0.0439 
                 81% 
               
               
                 Metabolite - 3074 
                 50 
                 0.2196 
                 0.0439 
                 86% 
               
               
                 hypotaurine 
                 50 
                 0.221 
                 0.044 
                 60% 
               
               
                 N-acetyl-D-galactosamine 
                 50 
                 0.2211 
                 0.044 
                 33% 
               
               
                 Metabolite - 4116 
                 61 
                 0.2274 
                 0.0452 
                 16% 
               
               
                 Metabolite - 3476 
                 61 
                 0.2356 
                 0.0467 
                 −137% 
               
               
                 adenine 
                 50 
                 0.2383 
                 0.0471 
                 58% 
               
               
                 N-6-trimethyl-l-lysine 
                 61 
                 0.2389 
                 0.0471 
                 −132% 
               
               
                 2-deoxy-D-glucose 
                 50 
                 0.2399 
                 0.0472 
                 −142% 
               
               
                 Metabolite - 3317 
                 61 
                 0.2414 
                 0.0474 
                 42% 
               
               
                 glutamine 
                 50 
                 0.2426 
                 0.0475 
                 55% 
               
               
                 Metabolite - 1573 
                 61 
                 0.247 
                 0.0482 
                 42% 
               
               
                 Isobar-32-includes-N-acetyl-D- 
                 61 
                 0.2551 
                 0.0497 
                 24% 
               
               
                 glucosamine-N-acetyl-D-mannosamine 
               
               
                 Metabolite - 1248-possible-avermectin- 
                 61 
                 0.2596 
                 0.0505 
                 −135% 
               
               
                 aglycone 
               
               
                 Metabolite - 2388 
                 61 
                 0.2679 
                 0.052 
                 19% 
               
               
                 Metabolite - 2546 
                 61 
                 0.2715 
                 0.0525 
                 91% 
               
               
                 Metabolite - 1113-possible- 
                 61 
                 0.28 
                 0.054 
                 23% 
               
               
                 acetylcarnitine-or-isopentyl-adenine 
               
               
                 alpha-D-ribose-5-phosphate 
                 50 
                 0.2826 
                 0.0544 
                 −129% 
               
               
                 Metabolite - 5227 
                 50 
                 0.2888 
                 0.0555 
                 1117% 
               
               
                 Metabolite - 3534 
                 61 
                 0.2998 
                 0.0575 
                 58% 
               
               
                 2-acetamido-1-amino-1-2-dideoxy-beta- 
                 50 
                 0.3037 
                 0.0581 
                 25% 
               
               
                 D-glucopyranose 
               
               
                 Metabolite - 5211 
                 50 
                 0.3045 
                 0.0581 
                 −184% 
               
               
                 Metabolite - 1653 
                 61 
                 0.3126 
                 0.0595 
                 −127% 
               
               
                 Metabolite - 2036 
                 61 
                 0.3211 
                 0.061 
                 115% 
               
               
                 Metabolite - 4003 
                 61 
                 0.3245 
                 0.0615 
                 −124% 
               
               
                 Metabolite - 4058 
                 50 
                 0.3276 
                 0.0619 
                 27% 
               
               
                 Metabolite - 2055 
                 61 
                 0.3345 
                 0.0631 
                 −122% 
               
               
                 3-phospho-l-serine 
                 61 
                 0.3436 
                 0.0646 
                 −109% 
               
               
                 Metabolite - 3073 
                 50 
                 0.3654 
                 0.0686 
                 45% 
               
               
                 Metabolite - 4272 
                 50 
                 0.3717 
                 0.0696 
                 −119% 
               
               
                 Metabolite - 1203-possible- 
                 61 
                 0.3764 
                 0.0703 
                 −140% 
               
               
                 acetylbrowniine-tricornine-germine-or- 
               
               
                 veracevine 
               
               
                 Metabolite - 4448 
                 61 
                 0.4001 
                 0.0746 
                 −116% 
               
               
                 Metabolite - 2846 
                 61 
                 0.4122 
                 0.0767 
                 80% 
               
               
                 Metabolite - 5213 
                 50 
                 0.4147 
                 0.077 
                 −118% 
               
               
                 galactose 
                 50 
                 0.4216 
                 0.0781 
                 17% 
               
               
                 hippuric acid 
                 61 
                 0.4252 
                 0.0786 
                 −139% 
               
               
                 Metabolite - 3514-retired-topiramate 
                 61 
                 0.4327 
                 0.0798 
                 −341% 
               
               
                 Isobar-21-includes-gamma- 
                 61 
                 0.4395 
                 0.0808 
                 37% 
               
               
                 aminobutyryl-L-histidine-L-anserine 
               
               
                 uridine 
                 61 
                 0.4426 
                 0.0812 
                 −108% 
               
               
                 Metabolite - 1330 
                 61 
                 0.4441 
                 0.0813 
                 57% 
               
               
                 Metabolite - 3994 
                 61 
                 0.4454 
                 0.0814 
                 −128% 
               
               
                 Metabolite - 4017 
                 50 
                 0.4508 
                 0.0822 
                 16% 
               
               
                 Metabolite - 5147 
                 61 
                 0.461 
                 0.0838 
                 196% 
               
               
                 Metabolite - 4637 
                 50 
                 0.4761 
                 0.0864 
                 12% 
               
               
                 Metabolite - 3668 
                 61 
                 0.477 
                 0.0864 
                 23% 
               
               
                 Metabolite - 3365 
                 61 
                 0.4807 
                 0.0868 
                 −127% 
               
               
                 Metabolite - 1455 
                 61 
                 0.4815 
                 0.0868 
                 −171% 
               
               
                 Metabolite - 4096-gamma-glu-gly-leu- 
                 61 
                 0.4858 
                 0.0874 
                 −109% 
               
               
                 Metabolite - 1187 
                 61 
                 0.4937 
                 0.0886 
                 −126% 
               
               
                 Metabolite - 2194 
                 61 
                 0.5147 
                 0.0922 
                 30% 
               
               
                 Metabolite - 3543 
                 61 
                 0.5175 
                 0.0925 
                 44% 
               
               
                 possible-ISOBAR-DL-aspartic acid- 
                 50 
                 0.519 
                 0.0925 
                 22% 
               
               
                 Metabolite - 3522 
                 61 
                 0.5205 
                 0.0925 
                 −231% 
               
               
                 Metabolite - 2105 
                 61 
                 0.521 
                 0.0925 
                 15% 
               
               
                 dihydroxyacetone-phosphate 
                 61 
                 0.532 
                 0.0942 
                 −116% 
               
               
                 Metabolite - 3051 
                 61 
                 0.5346 
                 0.0945 
                 29% 
               
               
                 Metabolite - 3755 
                 61 
                 0.5481 
                 0.0967 
                 12% 
               
               
                 Metabolite - 3604 
                 61 
                 0.5512 
                 0.097 
                 −129% 
               
               
                 Metabolite - 4238 
                 61 
                 0.5582 
                 0.098 
                 23% 
               
               
                 Metabolite - 4523 
                 50 
                 0.5592 
                 0.098 
                 13% 
               
               
                 Metabolite - 2407 
                 61 
                 0.5602 
                 0.098 
                 −133% 
               
               
                 Metabolite - 4354 
                 50 
                 0.5857 
                 0.1021 
                 −112% 
               
               
                 Metabolite - 2129 
                 61 
                 0.5869 
                 0.1021 
                 17% 
               
               
                 Metabolite - 4002 
                 50 
                 0.5873 
                 0.1021 
                 13% 
               
               
                 Metabolite - 1392 
                 61 
                 0.5947 
                 0.1031 
                 36% 
               
               
                 6-phosphogluconic acid 
                 61 
                 0.5976 
                 0.1034 
                 8% 
               
               
                 phosphoenolpyruvate 
                 50 
                 0.6017 
                 0.1039 
                 16% 
               
               
                 Carnosine 
                 61 
                 0.6048 
                 0.1042 
                 −112% 
               
               
                 alpha-keto-glutarate 
                 61 
                 0.6073 
                 0.1044 
                 47% 
               
               
                 Metabolite - 3484 
                 61 
                 0.6115 
                 0.1049 
                 27% 
               
               
                 Metabolite - 2279 
                 61 
                 0.6193 
                 0.1061 
                 −115% 
               
               
                 Metabolite - 2074 
                 61 
                 0.6245 
                 0.1067 
                 −118% 
               
               
                 Isobar-31-includes-maltotriose- 
                 61 
                 0.6315 
                 0.1077 
                 −115% 
               
               
                 melezitose 
               
               
                 N-acetylneuraminate 
                 61 
                 0.639 
                 0.1088 
                 11% 
               
               
                 ascorbic acid 
                 50 
                 0.6412 
                 0.1089 
                 18% 
               
               
                 Metabolite - 4084 
                 50 
                 0.6527 
                 0.1106 
                 −104% 
               
               
                 Metabolite - 1088 
                 61 
                 0.6537 
                 0.1106 
                 16% 
               
               
                 Metabolite - 4020 
                 50 
                 0.6567 
                 0.1108 
                 12% 
               
               
                 creatinine 
                 61 
                 0.6624 
                 0.1116 
                 6% 
               
               
                 Metabolite - 2174 
                 61 
                 0.6687 
                 0.1124 
                 15% 
               
               
                 Metabolite - 3498 
                 61 
                 0.6739 
                 0.1129 
                 12% 
               
               
                 Metabolite - 3401 
                 61 
                 0.6742 
                 0.1129 
                 16% 
               
               
                 succinate 
                 50 
                 0.6845 
                 0.1144 
                 −120% 
               
               
                 L-histidinol 
                 61 
                 0.6889 
                 0.1149 
                 −108% 
               
               
                 Metabolite - 4667 
                 61 
                 0.6922 
                 0.1152 
                 −109% 
               
               
                 Metabolite - 4510 
                 50 
                 0.6961 
                 0.1156 
                 9% 
               
               
                 Metabolite - 3099 
                 50 
                 0.6979 
                 0.1157 
                 7% 
               
               
                 Metabolite - 2056 
                 61 
                 0.7004 
                 0.1158 
                 −106% 
               
               
                 Metabolite - 1183 
                 61 
                 0.7152 
                 0.118 
                 −118% 
               
               
                 beta-D-lactose 
                 50 
                 0.7236 
                 0.1192 
                 14% 
               
               
                 Metabolite - 4796 
                 50 
                 0.7305 
                 0.1201 
                 14% 
               
               
                 Metabolite - 4235 
                 61 
                 0.7549 
                 0.1238 
                 −126% 
               
               
                 Metabolite - 4514 
                 50 
                 0.7707 
                 0.1262 
                 −105% 
               
               
                 Metabolite - 3531 
                 61 
                 0.7817 
                 0.1277 
                 −126% 
               
               
                 Metabolite - 5089 
                 61 
                 0.783 
                 0.1277 
                 −121% 
               
               
                 benzoic acid 
                 50 
                 0.797 
                 0.1297 
                 −103% 
               
               
                 Isobar-17-includes-arginine-N-alpha- 
                 61 
                 0.808 
                 0.1312 
                 6% 
               
               
                 acetyl-ornithine 
               
               
                 ornithine 
                 50 
                 0.8172 
                 0.1325 
                 −106% 
               
               
                 Metabolite - 2319 
                 61 
                 0.8211 
                 0.1328 
                 −111% 
               
               
                 cystine 
                 50 
                 0.8239 
                 0.1329 
                 −104% 
               
               
                 Metabolite - 5086 
                 61 
                 0.8247 
                 0.1329 
                 −110% 
               
               
                 Metabolite - 3189 
                 61 
                 0.8275 
                 0.1331 
                 7% 
               
               
                 guanine 
                 50 
                 0.8461 
                 0.1356 
                 8% 
               
               
                 Metabolite - 3517 
                 61 
                 0.8465 
                 0.1356 
                 9% 
               
               
                 Metabolite - 3040 
                 50 
                 0.8495 
                 0.1358 
                 −104% 
               
               
                 Metabolite - 2558 
                 61 
                 0.8782 
                 0.1401 
                 7% 
               
               
                 Metabolite - 2180 
                 61 
                 0.8839 
                 0.1408 
                 −104% 
               
               
                 arginino-succinate 
                 61 
                 0.8933 
                 0.1419 
                 −103% 
               
               
                 Metabolite - 4080 
                 50 
                 0.8946 
                 0.1419 
                 4% 
               
               
                 Metabolite - 2688 
                 61 
                 0.9212 
                 0.1459 
                 −101% 
               
               
                 aspartate 
                 61 
                 0.9268 
                 0.1463 
                 2% 
               
               
                 Metabolite - 2703 
                 61 
                 0.9278 
                 0.1463 
                 −103% 
               
               
                 Metabolite - 5087 
                 61 
                 0.9434 
                 0.1485 
                 −104% 
               
               
                 Metabolite - 3694 
                 61 
                 0.9614 
                 0.1509 
                 −102% 
               
               
                 Metabolite - 1979-Cl-adduct-of- 
                 61 
                 0.9624 
                 0.1509 
                 −101% 
               
               
                 C6H10O5 
               
               
                 Metabolite - 1975 
                 61 
                 0.9674 
                 0.1514 
                 1% 
               
               
                 Metabolite - 4271 
                 50 
                 0.9952 
                 0.1555 
                 1% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
             
               
               
               
               
               
             
           
               
                 TABLE 3 
               
             
             
               
                   
               
               
                 Prostate Cancer Biomarkers from subjects with Metastatic, High 
               
               
                 Grade Prostate Cancer compared to subjects with Lower Grade Prostate 
               
               
                 Cancer. 
               
             
          
           
               
                   
                   
                   
                   
                 % 
               
               
                   
                   
                   
                   
                 Change 
               
               
                   
                   
                   
                   
                 in high 
               
               
                   
                   
                   
                   
                 grade 
               
               
                 COMPOUND 
                 Library 
                 p-value 
                 q-value 
                 PCA 
               
               
                   
               
             
          
           
               
                 inosine 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −63% 
               
               
                 Metabolite - 3390 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −69% 
               
               
                 octadecanoic acid 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 89% 
               
               
                 Metabolite - 2-Aminoethyl-phosphonate 
                 61 
                 &lt;0.0001 
                 &lt;0.0001 
                 −78% 
               
               
                 glycerol 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 200% 
               
               
                 n-hexadecanoic acid 
                 50 
                 &lt;0.0001 
                 &lt;0.0001 
                 241% 
               
               
                 leucine 
                 50 
                 &lt;0.0001 
                 1.00E−04 
                 96% 
               
               
                 Metabolite - 1498 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 95% 
               
               
                 Metabolite - 4013 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 418% 
               
               
                 Isobar-24-includes-L-arabitol-adonitol 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 183% 
               
               
                 4-hydroxyphenylpyruvate 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 −71% 
               
               
                 Putrescine 
                 50 
                 &lt;0.0001 
                 2.00E−04 
                 −81% 
               
               
                 glycerate 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 235% 
               
               
                 xanthine 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 331% 
               
               
                 uridine 
                 61 
                 &lt;0.0001 
                 2.00E−04 
                 −46% 
               
               
                 Metabolite - 1597 
                 61 
                 &lt;0.0001 
                 3.00E−04 
                 63% 
               
               
                 Metabolite - 4611 
                 50 
                 &lt;0.0001 
                 3.00E−04 
                 388% 
               
               
                 uracil 
                 50 
                 1.00E−04 
                 5.00E−04 
                 351% 
               
               
                 3-phospho-d-glycerate 
                 61 
                 1.00E−04 
                 6.00E−04 
                 −53% 
               
               
                 tetradecanoic acid 
                 50 
                 1.00E−04 
                 6.00E−04 
                 472% 
               
               
                 Metabolite - 3102 
                 50 
                 1.00E−04 
                 6.00E−04 
                 716% 
               
               
                 inositol 
                 50 
                 1.00E−04 
                 6.00E−04 
                 −74% 
               
               
                 riboflavine 
                 61 
                 1.00E−04 
                 6.00E−04 
                 77% 
               
               
                 Metabolite - 3772 
                 61 
                 1.00E−04 
                 6.00E−04 
                 76% 
               
               
                 Metabolite - 3085 
                 50 
                 1.00E−04 
                 6.00E−04 
                 −53% 
               
               
                 9-12-octadecadienoic acid-z-z- 
                 50 
                 1.00E−04 
                 6.00E−04 
                 256% 
               
               
                 anthranilic acid 
                 50 
                 1.00E−04 
                 6.00E−04 
                 57% 
               
               
                 n-dodecanoate 
                 50 
                 1.00E−04 
                 6.00E−04 
                 351% 
               
               
                 Metabolite - 3215 
                 61 
                 1.00E−04 
                 6.00E−04 
                 157% 
               
               
                 palmitoleic acid 
                 50 
                 1.00E−04 
                 6.00E−04 
                 825% 
               
               
                 urea 
                 50 
                 1.00E−04 
                 6.00E−04 
                 241% 
               
               
                 Metabolite - 4620 
                 61 
                 1.00E−04 
                 6.00E−04 
                 854% 
               
               
                 valine 
                 50 
                 2.00E−04 
                 7.00E−04 
                 47% 
               
               
                 Metabolite - 2466 
                 61 
                 2.00E−04 
                 7.00E−04 
                 −74% 
               
               
                 Metabolite - 1349 
                 61 
                 2.00E−04 
                 7.00E−04 
                 −88% 
               
               
                 Metabolite - 4075 
                 50 
                 2.00E−04 
                 8.00E−04 
                 689% 
               
               
                 Metabolite - 3808 
                 61 
                 2.00E−04 
                 8.00E−04 
                 −72% 
               
               
                 Metabolite - 5209 
                 50 
                 2.00E−04 
                 8.00E−04 
                 −78% 
               
               
                 Metabolite - 4134 
                 50 
                 2.00E−04 
                 8.00E−04 
                 444% 
               
               
                 Metabolite - 1116 
                 61 
                 2.00E−04 
                 8.00E−04 
                 476% 
               
               
                 Metabolite - 4150 
                 50 
                 2.00E−04 
                 8.00E−04 
                 −68% 
               
               
                 Metabolite - 3014 
                 50 
                 3.00E−04 
                 9.00E−04 
                 322% 
               
               
                 Metabolite - 2548 
                 61 
                 3.00E−04 
                 9.00E−04 
                 189% 
               
               
                 Metabolite - 3178 
                 61 
                 3.00E−04 
                 0.001 
                 −88% 
               
               
                 uric acid 
                 61 
                 3.00E−04 
                 0.001 
                 200% 
               
               
                 Metabolite - 1351 
                 61 
                 3.00E−04 
                 0.001 
                 291% 
               
               
                 Metabolite - 4046 
                 50 
                 3.00E−04 
                 0.001 
                 688% 
               
               
                 Metabolite - 1329 
                 61 
                 4.00E−04 
                 0.001 
                 147% 
               
               
                 Metabolite - 4649 
                 61 
                 4.00E−04 
                 0.0011 
                 224% 
               
               
                 Metabolite - 3992- 
                 61 
                 4.00E−04 
                 0.0011 
                 −33% 
               
               
                 Metabolite - 2272 
                 61 
                 4.00E−04 
                 0.0012 
                 176% 
               
               
                 Metabolite - 2181 
                 61 
                 5.00E−04 
                 0.0013 
                 135% 
               
               
                 Metabolite - 4869 
                 61 
                 5.00E−04 
                 0.0013 
                 361% 
               
               
                 arabinose 
                 50 
                 5.00E−04 
                 0.0013 
                 −73% 
               
               
                 D-ribose 
                 50 
                 5.00E−04 
                 0.0013 
                 −74% 
               
               
                 xanthosine 
                 50 
                 5.00E−04 
                 0.0013 
                 −69% 
               
               
                 Isobar-19-includes-D-saccharic acid-2- 
                 61 
                 6.00E−04 
                 0.0015 
                 −53% 
               
               
                 deoxy-D-galactose-2-deoxy-D-glucose-L- 
               
               
                 fucose-L-rhamnose 
               
               
                 3-methoxy-L-tyrosine 
                 50 
                 6.00E−04 
                 0.0015 
                 −75% 
               
               
                 2-keto-L-gulonic acid 
                 50 
                 6.00E−04 
                 0.0015 
                 −47% 
               
               
                 Metabolite - 2766 
                 61 
                 7.00E−04 
                 0.0015 
                 −93% 
               
               
                 lactate 
                 50 
                 7.00E−04 
                 0.0017 
                 38% 
               
               
                 Metabolite - 3893 
                 61 
                 7.00E−04 
                 0.0017 
                 −85% 
               
               
                 tryptophan 
                 61 
                 8.00E−04 
                 0.0017 
                 53% 
               
               
                 phenylalanine 
                 61 
                 8.00E−04 
                 0.0017 
                 43% 
               
               
                 Metabolite - 1819 
                 61 
                 8.00E−04 
                 0.0018 
                 99% 
               
               
                 Metabolite - 1323-possible-4-sulfobenzyl- 
                 61 
                 9.00E−04 
                 0.0019 
                 495% 
               
               
                 alcohol 
               
               
                 Metabolite - 3123 
                 61 
                 0.001 
                 0.0021 
                 223% 
               
               
                 guanosine 
                 61 
                 0.001 
                 0.0022 
                 −48% 
               
               
                 proline 
                 50 
                 0.0011 
                 0.0022 
                 94% 
               
               
                 N-acetyl-D-galactosamine 
                 50 
                 0.0011 
                 0.0022 
                 −58% 
               
               
                 Metabolite - 2255 
                 61 
                 0.0011 
                 0.0022 
                 −59% 
               
               
                 pantothenic acid 
                 61 
                 0.0011 
                 0.0022 
                 89% 
               
               
                 Metabolite - 5212 
                 50 
                 0.0011 
                 0.0022 
                 −80% 
               
               
                 DL-pipecolic acid 
                 61 
                 0.0012 
                 0.0023 
                 329% 
               
               
                 Metabolite - 5187 
                 61 
                 0.0012 
                 0.0023 
                 348% 
               
               
                 Metabolite - 5207 
                 50 
                 0.0012 
                 0.0023 
                 −35% 
               
               
                 creatinine 
                 61 
                 0.0013 
                 0.0023 
                 41% 
               
               
                 Metabolite - 4518 
                 50 
                 0.0013 
                 0.0024 
                 490% 
               
               
                 Metabolite - 3807 
                 61 
                 0.0013 
                 0.0024 
                 363% 
               
               
                 Metabolite - 2924 
                 50 
                 0.0014 
                 0.0024 
                 187% 
               
               
                 Metabolite - 4617 
                 61 
                 0.0014 
                 0.0024 
                 107% 
               
               
                 Metabolite - 3165 
                 61 
                 0.0014 
                 0.0024 
                 39% 
               
               
                 Metabolite - 4428 
                 61 
                 0.0014 
                 0.0024 
                 155% 
               
               
                 Metabolite - 5107 
                 61 
                 0.0014 
                 0.0024 
                 170% 
               
               
                 Metabolite - 3833 
                 61 
                 0.0015 
                 0.0024 
                 188% 
               
               
                 Metabolite - 2607 
                 61 
                 0.0015 
                 0.0024 
                 348% 
               
               
                 ethylmalonic acid 
                 61 
                 0.0015 
                 0.0024 
                 894% 
               
               
                 Metabolite - 3837 
                 61 
                 0.0017 
                 0.0028 
                 363% 
               
               
                 Metabolite - 3132 
                 61 
                 0.0017 
                 0.0028 
                 −58% 
               
               
                 Metabolite - 4051 
                 50 
                 0.0018 
                 0.0028 
                 266% 
               
               
                 Isobar-3-includes-inositol-1-phosphate- 
                 61 
                 0.0018 
                 0.0029 
                 −52% 
               
               
                 mannose-6-phosphate-glucose-6- 
               
               
                 phosphate-D-mannose-1-phosphate-alpha- 
               
               
                 D-glucose-1-phosphate-alpha-D-galactose- 
               
               
                 1-phosphate 
               
               
                 Metabolite - 3003 
                 50 
                 0.0019 
                 0.0029 
                 94% 
               
               
                 allantoin 
                 61 
                 0.002 
                 0.0031 
                 211% 
               
               
                 Metabolite - 3138 
                 61 
                 0.0021 
                 0.0032 
                 128% 
               
               
                 catechol 
                 61 
                 0.0021 
                 0.0032 
                 292% 
               
               
                 heptadecanoic acid 
                 50 
                 0.0022 
                 0.0032 
                 71% 
               
               
                 Metabolite - 1843 
                 61 
                 0.0022 
                 0.0033 
                 361% 
               
               
                 N-6-trimethyl-l-lysine 
                 61 
                 0.0023 
                 0.0033 
                 −44% 
               
               
                 phosphate 
                 50 
                 0.0024 
                 0.0034 
                 49% 
               
               
                 Isobar-2-includes-3-amino-isobutyrate-2- 
                 61 
                 0.0025 
                 0.0035 
                 121% 
               
               
                 amino-butyrate-4-aminobutanoic acid- 
               
               
                 dimethylglycine-choline- 
               
               
                 niacinamide 
                 61 
                 0.0025 
                 0.0036 
                 −35% 
               
               
                 Metabolite - 2237 
                 61 
                 0.0026 
                 0.0037 
                 291% 
               
               
                 Metabolite - 2567 
                 61 
                 0.0028 
                 0.0038 
                 101% 
               
               
                 S-5-adenosyl-L-methionine 
                 61 
                 0.0028 
                 0.0038 
                 153% 
               
               
                 Metabolite - 3489 
                 61 
                 0.0028 
                 0.0038 
                 −81% 
               
               
                 Metabolite - 2867 
                 61 
                 0.0029 
                 0.0039 
                 −99% 
               
               
                 1-methyladenosine 
                 61 
                 0.0029 
                 0.0039 
                 260% 
               
               
                 thymine 
                 50 
                 0.0031 
                 0.0041 
                 561% 
               
               
                 Metabolite - 3543 
                 61 
                 0.0032 
                 0.0041 
                 174% 
               
               
                 D-sorbitol-6-phosphate 
                 50 
                 0.0032 
                 0.0041 
                 −66% 
               
               
                 Metabolite - 2250 
                 61 
                 0.0033 
                 0.0042 
                 −61% 
               
               
                 citric acid 
                 50 
                 0.0034 
                 0.0043 
                 −92% 
               
               
                 L-alpha-glycerophosphorylcholine 
                 61 
                 0.0035 
                 0.0043 
                 192% 
               
               
                 Metabolite - 1288 
                 61 
                 0.0035 
                 0.0043 
                 212% 
               
               
                 elaidic acid 
                 50 
                 0.0035 
                 0.0044 
                 241% 
               
               
                 alpha-4-dihydroxybenzenepropanoic acid 
                 50 
                 0.0036 
                 0.0044 
                 1900% 
               
               
                 Metabolite - 3996 
                 50 
                 0.0036 
                 0.0044 
                 104% 
               
               
                 Metabolite - 2711 
                 61 
                 0.0037 
                 0.0044 
                 65% 
               
               
                 mannose-6-phosphate 
                 50 
                 0.0038 
                 0.0045 
                 −82% 
               
               
                 Metabolite - 1457 
                 61 
                 0.0038 
                 0.0045 
                 115% 
               
               
                 Metabolite - 3364 
                 61 
                 0.0039 
                 0.0046 
                 232% 
               
               
                 glyceric acid 
                 50 
                 0.0039 
                 0.0046 
                 78% 
               
               
                 Metabolite - 4615 
                 61 
                 0.004 
                 0.0046 
                 154% 
               
               
                 uridine-5-diphosphoglucose 
                 50 
                 0.004 
                 0.0046 
                 −35% 
               
               
                 Metabolite - 2323 
                 61 
                 0.0041 
                 0.0047 
                 111% 
               
               
                 Metabolite - 1333 
                 61 
                 0.0042 
                 0.0047 
                 −71% 
               
               
                 Metabolite - 3966 
                 61 
                 0.0042 
                 0.0047 
                 171% 
               
               
                 3-methylglutaric acid 
                 61 
                 0.0043 
                 0.0047 
                 319% 
               
               
                 mercaptopyruvate 
                 61 
                 0.0043 
                 0.0047 
                 130% 
               
               
                 D-allose 
                 50 
                 0.0043 
                 0.0047 
                 −87% 
               
               
                 Metabolite - 1342-possible- 
                 61 
                 0.0043 
                 0.0047 
                 286% 
               
               
                 phenylacetylglutamine 
               
               
                 isoleucine 
                 50 
                 0.0044 
                 0.0047 
                 33% 
               
               
                 Metabolite - 3044 
                 61 
                 0.0046 
                 0.0049 
                 120% 
               
               
                 4-acetamidobutyric acid 
                 61 
                 0.0048 
                 0.0051 
                 754% 
               
               
                 3-phospho-l-serine 
                 61 
                 0.0051 
                 0.0053 
                 −22% 
               
               
                 Metabolite - 3531 
                 61 
                 0.0051 
                 0.0053 
                 160% 
               
               
                 Metabolite - 3514-retired-topiramate 
                 61 
                 0.0053 
                 0.0055 
                 170% 
               
               
                 inositol-1-phosphate 
                 50 
                 0.0054 
                 0.0055 
                 88% 
               
               
                 Metabolite - 1392 
                 61 
                 0.0057 
                 0.0059 
                 164% 
               
               
                 Metabolite - 2973 
                 50 
                 0.006 
                 0.006 
                 −38% 
               
               
                 Metabolite - 5214 
                 50 
                 0.0062 
                 0.0062 
                 −71% 
               
               
                 Metabolite - 1394-possible-Losartan 
                 61 
                 0.0063 
                 0.0063 
                 109% 
               
               
                 Metabolite - 4550 
                 61 
                 0.0065 
                 0.0064 
                 95% 
               
               
                 Metabolite - 3816 
                 61 
                 0.0065 
                 0.0064 
                 −92% 
               
               
                 Metabolite - 2141 
                 61 
                 0.0068 
                 0.0066 
                 181% 
               
               
                 Metabolite - 3526 
                 61 
                 0.0075 
                 0.0072 
                 196% 
               
               
                 Metabolite - 1831-possible-Cl-adduct-of- 
                 61 
                 0.0078 
                 0.0075 
                 86% 
               
               
                 citrulline 
               
               
                 Metabolite - 1330 
                 61 
                 0.0079 
                 0.0076 
                 216% 
               
               
                 spermine 
                 50 
                 0.0085 
                 0.0081 
                 −91% 
               
               
                 Metabolite - 5186 
                 61 
                 0.0087 
                 0.0081 
                 879% 
               
               
                 Metabolite - 4637 
                 50 
                 0.0087 
                 0.0081 
                 −28% 
               
               
                 Metabolite - 3708 
                 61 
                 0.0087 
                 0.0081 
                 61% 
               
               
                 Metabolite - 1496 
                 61 
                 0.0087 
                 0.0081 
                 46% 
               
               
                 3-methyl-L-histidine 
                 61 
                 0.009 
                 0.0082 
                 51% 
               
               
                 Metabolite - 3668 
                 61 
                 0.009 
                 0.0082 
                 132% 
               
               
                 taurine 
                 61 
                 0.0091 
                 0.0083 
                 −42% 
               
               
                 Metabolite - 5210 
                 50 
                 0.0092 
                 0.0083 
                 −44% 
               
               
                 histidine 
                 50 
                 0.0093 
                 0.0083 
                 39% 
               
               
                 Metabolite - 3522 
                 61 
                 0.0094 
                 0.0084 
                 182% 
               
               
                 Metabolite - 4014 
                 50 
                 0.01 
                 0.0088 
                 104% 
               
               
                 quinolinic acid 
                 61 
                 0.0101 
                 0.0088 
                 93% 
               
               
                 Metabolite - 1465 
                 61 
                 0.0101 
                 0.0088 
                 124% 
               
               
                 Metabolite - 3539 
                 61 
                 0.0102 
                 0.0089 
                 460% 
               
               
                 Metabolite - 1186 
                 61 
                 0.0105 
                 0.0091 
                 −82% 
               
               
                 arachidonic acid 
                 50 
                 0.0106 
                 0.0091 
                 74% 
               
               
                 Metabolite - 3998 
                 50 
                 0.0108 
                 0.0092 
                 32% 
               
               
                 carnitine 
                 61 
                 0.0111 
                 0.0094 
                 74% 
               
               
                 Metabolite - 2900- 
                 61 
                 0.0111 
                 0.0094 
                 103% 
               
               
                 alanine 
                 50 
                 0.0115 
                 0.0096 
                 54% 
               
               
                 Isobar-6-includes-valine-betaine 
                 61 
                 0.0115 
                 0.0096 
                 30% 
               
               
                 Metabolite - 3997 
                 61 
                 0.0116 
                 0.0096 
                 740% 
               
               
                 Metabolite - 3554 
                 61 
                 0.0121 
                 0.0099 
                 226% 
               
               
                 Metabolite - 2111 
                 61 
                 0.0121 
                 0.0099 
                 76% 
               
               
                 Metabolite - 4019 
                 50 
                 0.0125 
                 0.0102 
                 −35% 
               
               
                 Metabolite - 3221 
                 61 
                 0.0128 
                 0.0103 
                 107% 
               
               
                 Metabolite - 5110 
                 61 
                 0.0132 
                 0.0107 
                 131% 
               
               
                 N-acetyl-D-glucosamine 
                 50 
                 0.0134 
                 0.0107 
                 −42% 
               
               
                 4-Guanidinobutanoic acid 
                 61 
                 0.0136 
                 0.0108 
                 98% 
               
               
                 5-s-methyl-5-thioadenosine 
                 61 
                 0.0137 
                 0.0108 
                 152% 
               
               
                 Metabolite - 5087 
                 61 
                 0.014 
                 0.011 
                 105% 
               
               
                 ribulose-5-phosphate 
                 50 
                 0.014 
                 0.011 
                 −51% 
               
               
                 Metabolite - 3020 
                 50 
                 0.0146 
                 0.0114 
                 76% 
               
               
                 Metabolite - 3436 
                 61 
                 0.0152 
                 0.0118 
                 213% 
               
               
                 3-amino-isobutyrate 
                 50 
                 0.0162 
                 0.0125 
                 2172% 
               
               
                 Metabolite - 3955 
                 61 
                 0.0171 
                 0.0131 
                 −25% 
               
               
                 Metabolite - 2897 
                 61 
                 0.0171 
                 0.0131 
                 121% 
               
               
                 Metabolite - 3220 
                 61 
                 0.0175 
                 0.0133 
                 235% 
               
               
                 Metabolite - 5089 
                 61 
                 0.0177 
                 0.0134 
                 133% 
               
               
                 Metabolite - 2690 
                 61 
                 0.0191 
                 0.0142 
                 784% 
               
               
                 suberic acid 
                 61 
                 0.0191 
                 0.0142 
                 79% 
               
               
                 Metabolite - 2688 
                 61 
                 0.0191 
                 0.0142 
                 −18% 
               
               
                 Metabolite - 4235 
                 61 
                 0.0193 
                 0.0142 
                 140% 
               
               
                 Metabolite - 1974 
                 61 
                 0.0194 
                 0.0142 
                 289% 
               
               
                 gamma-L-glutamyl-L-glutamine 
                 61 
                 0.0195 
                 0.0142 
                 −68% 
               
               
                 Metabolite - 2347 
                 61 
                 0.02 
                 0.0145 
                 69% 
               
               
                 Metabolite - 4706 
                 61 
                 0.0201 
                 0.0145 
                 184% 
               
               
                 picolinic acid 
                 61 
                 0.0201 
                 0.0145 
                 131% 
               
               
                 Metabolite - 2143 
                 61 
                 0.0204 
                 0.0146 
                 408% 
               
               
                 Metabolite - 4866 
                 61 
                 0.0209 
                 0.0149 
                 −79% 
               
               
                 Metabolite - 4018 
                 61 
                 0.0212 
                 0.015 
                 564% 
               
               
                 2-acetamido-1-amino-1-2-dideoxy-beta-D- 
                 50 
                 0.0214 
                 0.0151 
                 −46% 
               
               
                 glucopyranose 
               
               
                 adenosine 
                 61 
                 0.022 
                 0.0155 
                 −56% 
               
               
                 sarcosine 
                 50 
                 0.0225 
                 0.0157 
                 795% 
               
               
                 Metabolite - 1069-possible- 
                 61 
                 0.0229 
                 0.0159 
                 −79% 
               
               
                 dehydroepiandrosterone-sulfate- 
               
               
                 DL-cystathionine 
                 50 
                 0.0233 
                 0.0161 
                 203% 
               
               
                 Metabolite - 5086 
                 61 
                 0.0236 
                 0.0163 
                 53% 
               
               
                 Metabolite - 3064 
                 61 
                 0.0242 
                 0.0166 
                 96% 
               
               
                 L-kynurenine 
                 50 
                 0.0252 
                 0.0172 
                 347% 
               
               
                 pyrophosphate 
                 50 
                 0.0256 
                 0.0173 
                 84% 
               
               
                 Spermidine 
                 50 
                 0.0257 
                 0.0173 
                 −92% 
               
               
                 Metabolite - 1961-retired-glycocholic acid 
                 61 
                 0.0257 
                 0.0173 
                 444% 
               
               
                 Metabolite - 1608 
                 61 
                 0.0261 
                 0.0174 
                 −60% 
               
               
                 Metabolite - 5109 
                 61 
                 0.0261 
                 0.0174 
                 156% 
               
               
                 3-hydroxybutanoic acid 
                 50 
                 0.0263 
                 0.0174 
                 305% 
               
               
                 Metabolite - 1114 
                 61 
                 0.0264 
                 0.0174 
                 33% 
               
               
                 Metabolite - 5232 
                 50 
                 0.0267 
                 0.0176 
                 150% 
               
               
                 N-acetylserotonin 
                 50 
                 0.0272 
                 0.0178 
                 192% 
               
               
                 Metabolite - 3984 
                 61 
                 0.0287 
                 0.0187 
                 468% 
               
               
                 Metabolite - 1595-possible-glutathione- 
                 61 
                 0.0293 
                 0.019 
                 −66% 
               
               
                 metabolite 
               
               
                 trans-4-hydroxyproline 
                 50 
                 0.0308 
                 0.0199 
                 89% 
               
               
                 Metabolite - 4593 
                 50 
                 0.0311 
                 0.02 
                 56% 
               
               
                 Carnosine 
                 61 
                 0.0326 
                 0.0209 
                 63% 
               
               
                 Metabolite - 2139 
                 61 
                 0.0342 
                 0.0218 
                 88% 
               
               
                 beta-alanine 
                 50 
                 0.0345 
                 0.0218 
                 74% 
               
               
                 Metabolite - 2390 
                 61 
                 0.0345 
                 0.0218 
                 343% 
               
               
                 Metabolite - 2292 
                 61 
                 0.035 
                 0.022 
                 −76% 
               
               
                 Metabolite - 2075 
                 61 
                 0.0355 
                 0.0222 
                 −75% 
               
               
                 Metabolite - 4331 
                 61 
                 0.0357 
                 0.0222 
                 56% 
               
               
                 Metabolite - 2108 
                 61 
                 0.0374 
                 0.0232 
                 44% 
               
               
                 Metabolite - 3370 
                 61 
                 0.0394 
                 0.0242 
                 31% 
               
               
                 Metabolite - 4168 
                 61 
                 0.0394 
                 0.0242 
                 49% 
               
               
                 Metabolite - 4868-possible-Bradykinin 
                 61 
                 0.0397 
                 0.0243 
                 −61% 
               
               
                 DL-homocysteine 
                 61 
                 0.0409 
                 0.0249 
                 45% 
               
               
                 sn-Glycerol-3-phosphate 
                 50 
                 0.0414 
                 0.0251 
                 322% 
               
               
                 Metabolite - 3139 
                 61 
                 0.0421 
                 0.0254 
                 −31% 
               
               
                 Metabolite - 5126 
                 61 
                 0.0422 
                 0.0254 
                 −38% 
               
               
                 Metabolite - 1129 
                 61 
                 0.0427 
                 0.0256 
                 −56% 
               
               
                 Metabolite - 1203-possible-acetylbrowniine- 
                 61 
                 0.0434 
                 0.0258 
                 −62% 
               
               
                 tricornine-germine-or-veracevine 
               
               
                 Metabolite - 5108 
                 61 
                 0.0435 
                 0.0258 
                 95% 
               
               
                 Metabolite - 4027 
                 50 
                 0.0437 
                 0.0259 
                 153% 
               
               
                 Metabolite - 2099 
                 61 
                 0.0442 
                 0.0261 
                 −68% 
               
               
                 arginino-succinate 
                 61 
                 0.0455 
                 0.0267 
                 −50% 
               
               
                 L-allo-threonine 
                 50 
                 0.0477 
                 0.0279 
                 26% 
               
               
                 Metabolite - 2853 
                 61 
                 0.0497 
                 0.029 
                 124% 
               
               
                 Metabolite - 1576 
                 61 
                 0.0509 
                 0.0295 
                 41% 
               
               
                 Metabolite - 1303 
                 61 
                 0.0513 
                 0.0296 
                 −60% 
               
               
                 noradrenaline 
                 50 
                 0.0515 
                 0.0296 
                 26% 
               
               
                 Metabolite - 1713 
                 61 
                 0.0518 
                 0.0297 
                 71% 
               
               
                 Metabolite - 2778 
                 61 
                 0.0537 
                 0.0305 
                 269% 
               
               
                 sorbitol 
                 50 
                 0.0539 
                 0.0305 
                 1085% 
               
               
                 Metabolite - 1718 
                 61 
                 0.0539 
                 0.0305 
                 −51% 
               
               
                 Metabolite - 4567 
                 61 
                 0.0542 
                 0.0305 
                 1058% 
               
               
                 gamma-glu-cys 
                 61 
                 0.0543 
                 0.0305 
                 −73% 
               
               
                 caffeine 
                 61 
                 0.0545 
                 0.0305 
                 −71% 
               
               
                 Metabolite - 5167 
                 61 
                 0.0553 
                 0.0308 
                 72% 
               
               
                 fumaric acid 
                 50 
                 0.0577 
                 0.032 
                 63% 
               
               
                 Metabolite - 3379 
                 61 
                 0.0578 
                 0.032 
                 −26% 
               
               
                 Metabolite - 1970 
                 61 
                 0.059 
                 0.0324 
                 102% 
               
               
                 Metabolite - 2406 
                 61 
                 0.0591 
                 0.0324 
                 159% 
               
               
                 threonine 
                 50 
                 0.0604 
                 0.033 
                 24% 
               
               
                 Metabolite - 2072 
                 61 
                 0.0621 
                 0.0338 
                 417% 
               
               
                 Metabolite - 5229 
                 50 
                 0.0624 
                 0.0339 
                 −32% 
               
               
                 Metabolite - 3960 
                 61 
                 0.0638 
                 0.0343 
                 −30% 
               
               
                 Metabolite - 3022 
                 50 
                 0.0639 
                 0.0343 
                 79% 
               
               
                 Metabolite - 5166 
                 61 
                 0.064 
                 0.0343 
                 72% 
               
               
                 Metabolite - 3056 
                 61 
                 0.0644 
                 0.0344 
                 1785% 
               
               
                 Metabolite - 2027 
                 61 
                 0.0656 
                 0.0349 
                 301% 
               
               
                 Metabolite - 4015 
                 50 
                 0.0678 
                 0.0359 
                 72% 
               
               
                 Metabolite - 2118 
                 61 
                 0.0694 
                 0.0366 
                 −26% 
               
               
                 Metabolite - 1070 
                 61 
                 0.0695 
                 0.0366 
                 −41% 
               
               
                 Metabolite - 4516 
                 50 
                 0.0724 
                 0.038 
                 −50% 
               
               
                 Metabolite - 4365 
                 50 
                 0.0728 
                 0.038 
                 −56% 
               
               
                 Metabolite - 2806 
                 61 
                 0.0732 
                 0.038 
                 −26% 
               
               
                 Metabolite - 3896 
                 61 
                 0.0733 
                 0.038 
                 179% 
               
               
                 glutathione-reduced 
                 61 
                 0.0737 
                 0.0381 
                 −78% 
               
               
                 Metabolite - 3180 
                 61 
                 0.0751 
                 0.0387 
                 88% 
               
               
                 3-methyl-2-oxovaleric acid 
                 61 
                 0.0755 
                 0.0388 
                 170% 
               
               
                 Metabolite - 3073 
                 50 
                 0.0767 
                 0.0392 
                 138% 
               
               
                 Metabolite - 1327-possible-bilirubin 
                 61 
                 0.0774 
                 0.0395 
                 41% 
               
               
                 Metabolite - 3238 
                 61 
                 0.0778 
                 0.0395 
                 247% 
               
               
                 L-homoserine-lactone 
                 61 
                 0.0786 
                 0.0398 
                 −24% 
               
               
                 uridine-5-diphosphoglucuronic acid 
                 50 
                 0.0813 
                 0.041 
                 114% 
               
               
                 Metabolite - 1248-possible-avermectin- 
                 61 
                 0.0825 
                 0.0414 
                 −39% 
               
               
                 aglycone 
               
               
                 Metabolite - 3974 
                 61 
                 0.0853 
                 0.0427 
                 55% 
               
               
                 Isobar-27-includes-L-kynurenine-alpha-2- 
                 61 
                 0.0883 
                 0.0441 
                 293% 
               
               
                 diamino-gamma-oxobenzenebutanoic acid 
               
               
                 tyrosine 
                 61 
                 0.0893 
                 0.0444 
                 19% 
               
               
                 Metabolite - 2105 
                 61 
                 0.0921 
                 0.0456 
                 −42% 
               
               
                 Metabolite - 4017 
                 50 
                 0.0939 
                 0.0462 
                 −24% 
               
               
                 saccharopine 
                 61 
                 0.094 
                 0.0462 
                 47% 
               
               
                 Metabolite - 3002 
                 50 
                 0.0977 
                 0.0479 
                 25% 
               
               
                 Metabolite - 4512 
                 50 
                 0.0991 
                 0.0484 
                 −55% 
               
               
                 Metabolite - 1977 
                 61 
                 0.1008 
                 0.0491 
                 51% 
               
               
                 Metabolite - 3771 
                 61 
                 0.1044 
                 0.0506 
                 −25% 
               
               
                 Metabolite - 3498 
                 61 
                 0.1048 
                 0.0506 
                 −28% 
               
               
                 aspartate 
                 61 
                 0.1051 
                 0.0506 
                 −34% 
               
               
                 Metabolite - 1142-possible-5- 
                 61 
                 0.1082 
                 0.0519 
                 407% 
               
               
                 hydroxypentanoate-or-beta- 
               
               
                 hydroxyisovaleric acid 
               
               
                 Metabolite - 4058 
                 50 
                 0.1102 
                 0.0528 
                 −38% 
               
               
                 Metabolite - 3980 
                 61 
                 0.1154 
                 0.0551 
                 −39% 
               
               
                 Metabolite - 1111-possible- 
                 61 
                 0.1163 
                 0.0552 
                 −22% 
               
               
                 methylnitronitrosoguanidine-or-ethyl- 
               
               
                 thiocarbamoylacetate 
               
               
                 5-hydroxyindoleacetate 
                 50 
                 0.1165 
                 0.0552 
                 −90% 
               
               
                 Metabolite - 2121 
                 61 
                 0.1176 
                 0.0556 
                 84% 
               
               
                 Metabolite - 3183-possible-gamma-L- 
                 61 
                 0.1218 
                 0.0574 
                 64% 
               
               
                 glutamyl-L-phenylalanine-or-aspartame 
               
               
                 Metabolite - 3951 
                 61 
                 0.1225 
                 0.0575 
                 45% 
               
               
                 Metabolite - 3832-possible-phenol-sulfate 
                 61 
                 0.1246 
                 0.0583 
                 327% 
               
               
                 Metabolite - 2703 
                 61 
                 0.1261 
                 0.0588 
                 −26% 
               
               
                 Metabolite - 3756 
                 61 
                 0.1282 
                 0.0596 
                 454% 
               
               
                 Metabolite - 2546 
                 61 
                 0.1302 
                 0.0603 
                 197% 
               
               
                 Metabolite - 3016 
                 50 
                 0.1372 
                 0.0633 
                 −39% 
               
               
                 Metabolite - 3810 
                 61 
                 0.1419 
                 0.0653 
                 −31% 
               
               
                 Metabolite - 3534 
                 61 
                 0.1426 
                 0.0654 
                 67% 
               
               
                 melatonin 
                 50 
                 0.1438 
                 0.0657 
                 55% 
               
               
                 Metabolite - 2821 
                 61 
                 0.1453 
                 0.0662 
                 300% 
               
               
                 Metabolite - 1497 
                 61 
                 0.1469 
                 0.0668 
                 −25% 
               
               
                 alpha-L-sorbopyranose 
                 50 
                 0.1505 
                 0.0682 
                 −26% 
               
               
                 Metabolite - 3696-retired-isobar- 
                 61 
                 0.152 
                 0.0686 
                 230% 
               
               
                 glycochenodeoxycholic acid- 
               
               
                 glycodeoxycholic acid 
               
               
                 Metabolite - 2724 
                 61 
                 0.1527 
                 0.0687 
                 52% 
               
               
                 Metabolite - 4787 
                 61 
                 0.1533 
                 0.0688 
                 −84% 
               
               
                 Metabolite - 4117-possible-propranolol-or-2- 
                 61 
                 0.1541 
                 0.0689 
                 39% 
               
               
                 heptyl-3-hydroxy-quinolone 
               
               
                 Metabolite - 1573 
                 61 
                 0.1548 
                 0.069 
                 56% 
               
               
                 beta-nicotinamide-adenine-dinucleotide 
                 61 
                 0.1581 
                 0.0702 
                 352% 
               
               
                 alpha-D-ribose-5-phosphate 
                 50 
                 0.1585 
                 0.0702 
                 −29% 
               
               
                 Metabolite - 1593 
                 61 
                 0.16 
                 0.0707 
                 −56% 
               
               
                 glycine 
                 50 
                 0.1614 
                 0.0711 
                 20% 
               
               
                 glutarate 
                 61 
                 0.1633 
                 0.0717 
                 73% 
               
               
                 succinate 
                 50 
                 0.1697 
                 0.074 
                 84% 
               
               
                 Metabolite - 1113-possible-acetylcarnitine- 
                 61 
                 0.1697 
                 0.074 
                 30% 
               
               
                 or-isopentyl-adenine 
               
               
                 Metabolite - 3034 
                 50 
                 0.1726 
                 0.0751 
                 38% 
               
               
                 Metabolite - 3848 
                 61 
                 0.1771 
                 0.0767 
                 −29% 
               
               
                 Metabolite - 5228 
                 50 
                 0.1777 
                 0.0767 
                 22% 
               
               
                 Metabolite - 3099 
                 50 
                 0.1779 
                 0.0767 
                 −25% 
               
               
                 GABA 
                 50 
                 0.1788 
                 0.0768 
                 −35% 
               
               
                 serine 
                 50 
                 0.1792 
                 0.0768 
                 −13% 
               
               
                 Metabolite - 4133 
                 50 
                 0.1803 
                 0.077 
                 64% 
               
               
                 Metabolite - 2036 
                 61 
                 0.1835 
                 0.078 
                 246% 
               
               
                 Metabolite - 2824 
                 61 
                 0.1838 
                 0.078 
                 98% 
               
               
                 possible-ISOBAR-DL-aspartic acid- 
                 50 
                 0.1848 
                 0.0782 
                 −29% 
               
               
                 maltose 
                 50 
                 0.1852 
                 0.0782 
                 504% 
               
               
                 Metabolite - 4503 
                 50 
                 0.1887 
                 0.0794 
                 335% 
               
               
                 Metabolite - 2827 
                 61 
                 0.1937 
                 0.0813 
                 −56% 
               
               
                 Metabolite - 3129 
                 61 
                 0.1989 
                 0.0832 
                 −13% 
               
               
                 Metabolite - 1616 
                 61 
                 0.1999 
                 0.0834 
                 −64% 
               
               
                 Metabolite - 3604 
                 61 
                 0.2032 
                 0.0845 
                 −40% 
               
               
                 Metabolite - 5128 
                 61 
                 0.2076 
                 0.0861 
                 −72% 
               
               
                 Isobar-5-includes-asparagine-ornithine 
                 61 
                 0.2092 
                 0.0865 
                 30% 
               
               
                 1-7-dihydro-6h-purin-6-one 
                 61 
                 0.2113 
                 0.0867 
                 14% 
               
               
                 1-methyladenine 
                 50 
                 0.2113 
                 0.0867 
                 −83% 
               
               
                 Metabolite - 4030-possible-glutethimide-or- 
                 61 
                 0.2115 
                 0.0867 
                 −28% 
               
               
                 securinine 
               
               
                 ornithine 
                 50 
                 0.2134 
                 0.0872 
                 −20% 
               
               
                 Metabolite - 1679 
                 61 
                 0.2163 
                 0.0881 
                 56% 
               
               
                 methionine 
                 61 
                 0.218 
                 0.0886 
                 17% 
               
               
                 biotin 
                 61 
                 0.2198 
                 0.0891 
                 −35% 
               
               
                 Metabolite - 4116 
                 61 
                 0.2206 
                 0.0892 
                 −13% 
               
               
                 Metabolite - 1963 
                 61 
                 0.229 
                 0.0923 
                 −27% 
               
               
                 Metabolite - 1575 
                 61 
                 0.2338 
                 0.0938 
                 −37% 
               
               
                 S-adenosyl-l-homocysteine 
                 61 
                 0.234 
                 0.0938 
                 22% 
               
               
                 dethiobiotin 
                 50 
                 0.2429 
                 0.0971 
                 −11% 
               
               
                 Metabolite - 1216 
                 61 
                 0.2446 
                 0.0975 
                 36% 
               
               
                 Metabolite - 1455 
                 61 
                 0.2458 
                 0.0977 
                 206% 
               
               
                 Metabolite - 4080 
                 50 
                 0.2467 
                 0.0977 
                 −39% 
               
               
                 biliverdin 
                 61 
                 0.2525 
                 0.0998 
                 −25% 
               
               
                 Metabolite - 5226 
                 50 
                 0.2569 
                 0.1012 
                 50% 
               
               
                 25-hydroxycholesterol 
                 50 
                 0.258 
                 0.1014 
                 −6% 
               
               
                 Metabolite - 2129 
                 61 
                 0.2623 
                 0.1028 
                 −44% 
               
               
                 N-acetylneuraminate 
                 61 
                 0.265 
                 0.1036 
                 29% 
               
               
                 Metabolite - 2109 
                 61 
                 0.2658 
                 0.1036 
                 27% 
               
               
                 Metabolite - 3517 
                 61 
                 0.2721 
                 0.1057 
                 67% 
               
               
                 Metabolite - 4667 
                 61 
                 0.2746 
                 0.1064 
                 −22% 
               
               
                 cytidine-5-monophosphate 
                 61 
                 0.2754 
                 0.1064 
                 27% 
               
               
                 Metabolite - 4003 
                 61 
                 0.276 
                 0.1064 
                 −19% 
               
               
                 Metabolite - 3074 
                 50 
                 0.2779 
                 0.1069 
                 80% 
               
               
                 Metabolite - 2774 
                 61 
                 0.2815 
                 0.1079 
                 34% 
               
               
                 Metabolite - 5170 
                 61 
                 0.2827 
                 0.1081 
                 −98% 
               
               
                 Metabolite - 2768 
                 61 
                 0.285 
                 0.1087 
                 −99% 
               
               
                 dihydroxyacetone-phosphate 
                 61 
                 0.295 
                 0.1122 
                 −22% 
               
               
                 glucarate 
                 50 
                 0.3014 
                 0.1144 
                 −73% 
               
               
                 Metabolite - 2055 
                 61 
                 0.303 
                 0.1145 
                 27% 
               
               
                 Metabolite - 2368 
                 61 
                 0.3043 
                 0.1145 
                 −87% 
               
               
                 pyridoxamine-phosphate 
                 61 
                 0.3047 
                 0.1145 
                 −24% 
               
               
                 phosphoenolpyruvate 
                 50 
                 0.3051 
                 0.1145 
                 −43% 
               
               
                 fructose 
                 50 
                 0.3065 
                 0.1148 
                 −44% 
               
               
                 Metabolite - 5227 
                 50 
                 0.3077 
                 0.1149 
                 740% 
               
               
                 Metabolite - 1088 
                 61 
                 0.3104 
                 0.1155 
                 −36% 
               
               
                 2-deoxy-D-ribose 
                 61 
                 0.311 
                 0.1155 
                 17% 
               
               
                 phytonadione 
                 50 
                 0.3221 
                 0.1194 
                 −11% 
               
               
                 Metabolite - 1609 
                 61 
                 0.3244 
                 0.1199 
                 −33% 
               
               
                 malic acid 
                 50 
                 0.3288 
                 0.1212 
                 17% 
               
               
                 Metabolite - 4796 
                 50 
                 0.3315 
                 0.1218 
                 26% 
               
               
                 6-phosphogluconic acid 
                 61 
                 0.3322 
                 0.1218 
                 16% 
               
               
                 benzoic acid 
                 50 
                 0.333 
                 0.1218 
                 13% 
               
               
                 Metabolite - 1211 
                 61 
                 0.3356 
                 0.1224 
                 10% 
               
               
                 Metabolite - 4806 
                 50 
                 0.3385 
                 0.1232 
                 18% 
               
               
                 2-deoxyuridine 
                 61 
                 0.3422 
                 0.1237 
                 31% 
               
               
                 cholesterol 
                 50 
                 0.3424 
                 0.1237 
                 −9% 
               
               
                 Metabolite - 3545 
                 61 
                 0.3426 
                 0.1237 
                 51% 
               
               
                 Isobar-1-includes-mannose-fructose- 
                 61 
                 0.3458 
                 0.1246 
                 −17% 
               
               
                 glucose-galactose-alpha-L-sorbopyranose- 
               
               
                 Inositol-D-allose 
               
               
                 Metabolite - 2056 
                 61 
                 0.3473 
                 0.1248 
                 18% 
               
               
                 3-hydroxy-3-methylglutarate 
                 50 
                 0.3496 
                 0.1253 
                 22% 
               
               
                 4-hydroxy-2-quinolinecarboxylic acid 
                 61 
                 0.3526 
                 0.1261 
                 −14% 
               
               
                 Metabolite - 1653 
                 61 
                 0.3592 
                 0.1277 
                 −25% 
               
               
                 xylitol 
                 50 
                 0.3596 
                 0.1277 
                 35% 
               
               
                 Metabolite - 2348 
                 61 
                 0.3597 
                 0.1277 
                 48% 
               
               
                 Metabolite - 3401 
                 61 
                 0.3637 
                 0.1287 
                 41% 
               
               
                 Isobar-40-includes-Maltotetraose-stachyose 
                 61 
                 0.3704 
                 0.1308 
                 −36% 
               
               
                 hippuric acid 
                 61 
                 0.3719 
                 0.131 
                 −29% 
               
               
                 glutamic acid 
                 50 
                 0.3743 
                 0.1315 
                 17% 
               
               
                 Metabolite - 2232 
                 61 
                 0.3753 
                 0.1315 
                 −36% 
               
               
                 Metabolite - 4362 
                 50 
                 0.381 
                 0.1332 
                 −21% 
               
               
                 Isobar-4-includes-Gluconic acid-DL- 
                 61 
                 0.3854 
                 0.1344 
                 −23% 
               
               
                 arabinose-D-ribose-L-xylose-DL-lyxose-D- 
               
               
                 xylulose 
               
               
                 Metabolite - 3430 
                 61 
                 0.3874 
                 0.1348 
                 29% 
               
               
                 Metabolite - 2313 
                 61 
                 0.3923 
                 0.1361 
                 14% 
               
               
                 5-6-dihydrouracil 
                 61 
                 0.3941 
                 0.1361 
                 31% 
               
               
                 Metabolite - 1104 
                 61 
                 0.3943 
                 0.1361 
                 −23% 
               
               
                 Metabolite - 4355 
                 50 
                 0.3949 
                 0.1361 
                 −10% 
               
               
                 Metabolite - 2074 
                 61 
                 0.4055 
                 0.1394 
                 45% 
               
               
                 Metabolite - 2981 
                 50 
                 0.4071 
                 0.1396 
                 8% 
               
               
                 Metabolite - 3094 
                 50 
                 0.4099 
                 0.1402 
                 −8% 
               
               
                 Metabolite - 5189 
                 61 
                 0.4199 
                 0.1433 
                 −42% 
               
               
                 Metabolite - 2194 
                 61 
                 0.4272 
                 0.1454 
                 43% 
               
               
                 Metabolite - 2558 
                 61 
                 0.4305 
                 0.146 
                 35% 
               
               
                 Metabolite - 4514 
                 50 
                 0.4309 
                 0.146 
                 17% 
               
               
                 alpha-keto-glutarate 
                 61 
                 0.4325 
                 0.1461 
                 56% 
               
               
                 Metabolite - 5211 
                 50 
                 0.4333 
                 0.1461 
                 −47% 
               
               
                 cytidine 
                 61 
                 0.4411 
                 0.1482 
                 39% 
               
               
                 Isobar-30-includes-maltotetraose-stachyose 
                 61 
                 0.4415 
                 0.1482 
                 −24% 
               
               
                 Metabolite - 2198 
                 61 
                 0.4438 
                 0.1486 
                 −14% 
               
               
                 Metabolite - 2389 
                 61 
                 0.447 
                 0.1493 
                 −10% 
               
               
                 histamine 
                 61 
                 0.4668 
                 0.1556 
                 −12% 
               
               
                 Metabolite - 3952 
                 61 
                 0.4773 
                 0.1584 
                 −19% 
               
               
                 ascorbic acid 
                 50 
                 0.4775 
                 0.1584 
                 31% 
               
               
                 Metabolite - 3694 
                 61 
                 0.4868 
                 0.1611 
                 −28% 
               
               
                 Isobar-17-includes-arginine-N-alpha-acetyl- 
                 61 
                 0.4925 
                 0.1625 
                 −15% 
               
               
                 ornithine 
               
               
                 Metabolite - 1187 
                 61 
                 0.4931 
                 0.1625 
                 −24% 
               
               
                 Metabolite - 4931 
                 61 
                 0.4969 
                 0.1633 
                 16% 
               
               
                 Metabolite - 2319 
                 61 
                 0.5011 
                 0.1643 
                 −27% 
               
               
                 Metabolite - 3189 
                 61 
                 0.5094 
                 0.1667 
                 39% 
               
               
                 Metabolite - 3752 
                 61 
                 0.5167 
                 0.1687 
                 43% 
               
               
                 Metabolite - 5215 
                 50 
                 0.5182 
                 0.1688 
                 −10% 
               
               
                 Metabolite - 3484 
                 61 
                 0.5253 
                 0.1707 
                 32% 
               
               
                 Metabolite - 3365 
                 61 
                 0.5283 
                 0.171 
                 −22% 
               
               
                 Isobar-21-includes-gamma-aminobutyryl-L- 
                 61 
                 0.5285 
                 0.171 
                 −20% 
               
               
                 histidine-L-anserine 
               
               
                 Metabolite - 4272 
                 50 
                 0.5403 
                 0.1742 
                 −13% 
               
               
                 Metabolite - 2185 
                 61 
                 0.5423 
                 0.1742 
                 19% 
               
               
                 Metabolite - 3755 
                 61 
                 0.5431 
                 0.1742 
                 10% 
               
               
                 Metabolite - 4497 
                 50 
                 0.5432 
                 0.1742 
                 −14% 
               
               
                 orotidine-5-phosphate 
                 61 
                 0.5557 
                 0.1777 
                 −20% 
               
               
                 Metabolite - 3051 
                 61 
                 0.5569 
                 0.1777 
                 26% 
               
               
                 N-5-aminocarbonyl-L-ornithine 
                 50 
                 0.5705 
                 0.1813 
                 18% 
               
               
                 Metabolite - 3317 
                 61 
                 0.5709 
                 0.1813 
                 19% 
               
               
                 Metabolite - 2041 
                 61 
                 0.5719 
                 0.1813 
                 16% 
               
               
                 Metabolite - 2846 
                 61 
                 0.5851 
                 0.1844 
                 −25% 
               
               
                 cystine 
                 50 
                 0.5862 
                 0.1844 
                 −11% 
               
               
                 Metabolite - 4032 
                 50 
                 0.5865 
                 0.1844 
                 26% 
               
               
                 azelaic acid 
                 61 
                 0.5881 
                 0.1844 
                 16% 
               
               
                 Metabolite - 3475 
                 61 
                 0.5881 
                 0.1844 
                 −17% 
               
               
                 o-phosphoethanolamine 
                 50 
                 0.5905 
                 0.1847 
                 18% 
               
               
                 cysteine 
                 50 
                 0.5935 
                 0.1853 
                 21% 
               
               
                 Metabolite - 1911 
                 61 
                 0.5982 
                 0.1861 
                 22% 
               
               
                 Metabolite - 4053 
                 50 
                 0.5988 
                 0.1861 
                 15% 
               
               
                 galactose 
                 50 
                 0.6145 
                 0.1906 
                 −10% 
               
               
                 Metabolite - 1183 
                 61 
                 0.6174 
                 0.191 
                 −22% 
               
               
                 Metabolite - 2212 
                 61 
                 0.6301 
                 0.1946 
                 31% 
               
               
                 hypotaurine 
                 50 
                 0.6325 
                 0.1949 
                 18% 
               
               
                 Metabolite - 3957 
                 61 
                 0.6423 
                 0.1975 
                 11% 
               
               
                 Metabolite - 1286 
                 61 
                 0.646 
                 0.1982 
                 −6% 
               
               
                 Isobar-22-includes-glutamic acid-O-acetyl-L- 
                 61 
                 0.6499 
                 0.199 
                 6% 
               
               
                 serine 
               
               
                 Metabolite - 4616 
                 61 
                 0.6537 
                 0.1997 
                 −16% 
               
               
                 Isobar-32-includes-N-acetyl-D-glucosamine- 
                 61 
                 0.659 
                 0.2009 
                 −8% 
               
               
                 N-acetyl-D-mannosamine 
               
               
                 Metabolite - 2407 
                 61 
                 0.6631 
                 0.2017 
                 −8% 
               
               
                 N—N-dimethylarginine 
                 61 
                 0.6691 
                 0.2031 
                 13% 
               
               
                 Metabolite - 4354 
                 50 
                 0.6766 
                 0.2049 
                 −8% 
               
               
                 Metabolite - 4510 
                 50 
                 0.6881 
                 0.2076 
                 11% 
               
               
                 tyramine 
                 50 
                 0.6893 
                 0.2076 
                 5% 
               
               
                 Metabolite - 4632 
                 50 
                 0.6898 
                 0.2076 
                 6% 
               
               
                 Metabolite - 4271 
                 50 
                 0.6928 
                 0.2081 
                 22% 
               
               
                 Metabolite - 3994 
                 61 
                 0.6964 
                 0.2087 
                 −16% 
               
               
                 Metabolite - 1085-possible-isolobinine-or-4- 
                 61 
                 0.6977 
                 0.2087 
                 −8% 
               
               
                 aminoestra-1-3-5-10-triene-3-17beta-diol 
               
               
                 Metabolite - 4448 
                 61 
                 0.7093 
                 0.2117 
                 −6% 
               
               
                 Metabolite - 2064 
                 61 
                 0.7138 
                 0.2126 
                 7% 
               
               
                 glutamine 
                 50 
                 0.7211 
                 0.2143 
                 12% 
               
               
                 guanine 
                 50 
                 0.7322 
                 0.2172 
                 −14% 
               
               
                 Metabolite - 2279 
                 61 
                 0.7424 
                 0.2195 
                 −10% 
               
               
                 4-methyl-2-oxopentanoate 
                 61 
                 0.7432 
                 0.2195 
                 12% 
               
               
                 Metabolite - 3040 
                 50 
                 0.7523 
                 0.2217 
                 −7% 
               
               
                 Metabolite - 2691 
                 61 
                 0.7568 
                 0.2226 
                 11% 
               
               
                 Isobar-18-includes-D-fructose-1-phosphate- 
                 61 
                 0.7623 
                 0.2233 
                 −9% 
               
               
                 beta-D-fructose-6-phosphate 
               
               
                 Metabolite - 4523 
                 50 
                 0.7627 
                 0.2233 
                 6% 
               
               
                 Metabolite - 3027 
                 50 
                 0.7639 
                 0.2233 
                 10% 
               
               
                 Metabolite - 4043 
                 50 
                 0.7735 
                 0.2254 
                 4% 
               
               
                 dulcitol 
                 50 
                 0.7743 
                 0.2254 
                 −6% 
               
               
                 beta-D-lactose 
                 50 
                 0.7821 
                 0.2272 
                 11% 
               
               
                 Metabolite - 1975 
                 61 
                 0.7859 
                 0.2279 
                 11% 
               
               
                 5-oxoproline 
                 50 
                 0.7882 
                 0.2281 
                 5% 
               
               
                 Metabolite - 3813 
                 61 
                 0.7998 
                 0.2306 
                 14% 
               
               
                 3-nitro-L-tyrosine 
                 50 
                 0.8003 
                 0.2306 
                 8% 
               
               
                 Metabolite - 4002 
                 50 
                 0.815 
                 0.2344 
                 5% 
               
               
                 Metabolite - 4238 
                 61 
                 0.8303 
                 0.2383 
                 8% 
               
               
                 Metabolite - 2388 
                 61 
                 0.8374 
                 0.2399 
                 −4% 
               
               
                 Metabolite - 3783 
                 61 
                 0.8416 
                 0.2406 
                 −6% 
               
               
                 Metabolite - 4084 
                 50 
                 0.849 
                 0.2422 
                 1% 
               
               
                 Metabolite - 3778 
                 61 
                 0.8508 
                 0.2423 
                 −8% 
               
               
                 Metabolite - 3476 
                 61 
                 0.8527 
                 0.2423 
                 −6% 
               
               
                 Metabolite - 1979-Cl-adduct-of-C6H10O5 
                 61 
                 0.8564 
                 0.2426 
                 −5% 
               
               
                 Metabolite - 1980 
                 61 
                 0.8571 
                 0.2426 
                 9% 
               
               
                 Metabolite - 2005 
                 61 
                 0.8602 
                 0.243 
                 5% 
               
               
                 alpha-amino-adipate 
                 50 
                 0.862 
                 0.243 
                 7% 
               
               
                 Metabolite - 5213 
                 50 
                 0.8674 
                 0.2441 
                 −4% 
               
               
                 glucose-6-phosphate 
                 50 
                 0.8781 
                 0.2461 
                 −4% 
               
               
                 Metabolite - 2174 
                 61 
                 0.8781 
                 0.2461 
                 5% 
               
               
                 Metabolite - 5147 
                 61 
                 0.881 
                 0.2464 
                 −14% 
               
               
                 Metabolite - 4020 
                 50 
                 0.8947 
                 0.2493 
                 3% 
               
               
                 adenine 
                 50 
                 0.8948 
                 0.2493 
                 −4% 
               
               
                 Metabolite - 3176-possible-creatine 
                 61 
                 0.9158 
                 0.2547 
                 −1% 
               
               
                 Metabolite - 2180 
                 61 
                 0.937 
                 0.26 
                 3% 
               
               
                 Metabolite - 3576 
                 61 
                 0.9487 
                 0.2624 
                 2% 
               
               
                 2-deoxyuridine-5-triphosphate 
                 61 
                 0.9491 
                 0.2624 
                 −2% 
               
               
                 L-histidinol 
                 61 
                 0.9545 
                 0.2629 
                 1% 
               
               
                 Metabolite - 4096-gamma-glu-gly-leu- 
                 61 
                 0.9545 
                 0.2629 
                 −1% 
               
               
                 Metabolite - 2753 
                 61 
                 0.9699 
                 0.2664 
                 1% 
               
               
                 Isobar-31-includes-maltotriose-melezitose 
                 61 
                 0.9712 
                 0.2664 
                 1% 
               
               
                 glucono-gamma-lactone 
                 50 
                 0.9791 
                 0.2681 
                 1% 
               
               
                 uridine-5-monophosphate 
                 61 
                 0.9814 
                 0.2682 
                 0% 
               
               
                 asparagine 
                 50 
                 0.9893 
                 0.2695 
                 0% 
               
               
                 mannose 
                 50 
                 0.9898 
                 0.2695 
                 0% 
               
               
                 2-deoxy-D-glucose 
                 50 
                 0.9996 
                 0.2716 
                 0% 
               
               
                   
               
             
          
         
       
     
     Example 2 
     Cancer vs. Non-Cancer 
     Biomarkers were discovered by (1) analyzing plasma and/or urine samples from different groups of human subjects to determine the levels of metabolites in the samples and then (2) statistically analyzing the results to determine those metabolites that were differentially present in the two groups. 
     The plasma and/or urine samples used for the analysis were from 53 control individuals with negative biopsies for prostate cancer and 48 individuals with prostate cancer. After the levels of metabolites were determined, the data was analyzed using univariate T-tests (i.e., Welch&#39;s T-test). 
     T-tests were used to determine differences in the mean levels of metabolites between two populations (i.e., Prostate cancer vs. Control plasma, Prostate cancer vs. Control urine). 
     Biomarkers: 
     As listed below in Table 4, biomarkers were discovered that were differentially present between plasma samples from subjects with prostate cancer and Control subjects with negative prostate biopsies (i.e. not diagnosed with prostate cancer). Table 5 lists biomarkers that were discovered that were differentially present between urine samples from subjects with prostate cancer and Control subjects (i.e. not diagnosed with prostate cancer). 
     Tables 4 and 5 include, for each listed biomarker, the p-value and the q-value determined in the statistical analysis of the data concerning the biomarkers and an indication of the percentage difference in the lower grade prostate cancer mean level as compared to the control mean level (Table 4) and the metastatic/high grade prostate cancer mean level as compared to the control mean level (Table 5). The term “Isobar” as used in the tables indicates the compounds that could not be distinguished from each other on the analytical platform used in the analysis (i.e., the compounds in an isobar elute at nearly the same time and have similar (and sometimes exactly the same) quant ions, and thus cannot be distinguished). Library indicates the chemical library that was used to identify the compounds. The number 50 refers to the GC library and the number 35 refers to the LC library. 
     
       
         
               
             
               
               
               
               
               
             
               
               
               
               
               
             
           
               
                 TABLE 4 
               
             
             
               
                   
               
               
                 Prostate Cancer Biomarkers from Plasma from subjects with Prostate 
               
               
                 Cancer compared to Plasma from Control subjects. 
               
             
          
           
               
                   
                   
                   
                   
                 % Change 
               
               
                 COMPOUND 
                 Library 
                 p-value 
                 q-value 
                 in PCA 
               
               
                   
               
             
          
           
               
                 Metabolite - 3377 
                 35 
                 0 
                 0.0043 
                 192% 
               
               
                 Metabolite - 2329 
                 35 
                 1.00E−04 
                 0.0144 
                 73% 
               
               
                 Metabolite - 3305 
                 35 
                 1.00E−04 
                 0.0138 
                 144% 
               
               
                 palmitoleic acid 
                 50 
                 4.00E−04 
                 0.0313 
                 67% 
               
               
                 Metabolite - 3327 
                 35 
                 5.00E−04 
                 0.0313 
                 111% 
               
               
                 Metabolite - 1127 
                 35 
                 6.00E−04 
                 0.0313 
                 54% 
               
               
                 DL-indole-3-lactic acid 
                 50; 35 
                 7.00E−04 
                 0.0325 
                 33% 
               
               
                 Metabolite - 3322 
                 35 
                 8.00E−04 
                 0.0325 
                 84% 
               
               
                 Metabolite - 1185 
                 35 
                 0.0012 
                 0.045 
                 −41% 
               
               
                 elaidic acid 
                 50 
                 0.0021 
                 0.0665 
                 54% 
               
               
                 Metabolite - 3603 
                 35 
                 0.0022 
                 0.0665 
                 −29% 
               
               
                 lactate 
                 50 
                 0.0035 
                 0.0882 
                 17% 
               
               
                 Metabolite - 2141 
                 35 
                 0.0036 
                 0.0882 
                 126% 
               
               
                 Metabolite - 5349 
                 50 
                 0.0037 
                 0.0882 
                 −19% 
               
               
                 Metabolite - 2711 
                 35 
                 0.0046 
                 0.1028 
                 27% 
               
               
                 caffeine 
                 35 
                 0.0049 
                 0.1041 
                 104% 
               
               
                 N-acetyl-L-valine 
                 35 
                 0.0061 
                 0.1135 
                 −18% 
               
               
                 monosaccharide 
                 50 
                 0.0063 
                 0.1135 
                 −18% 
               
               
                 Metabolite - 2108 
                 35 
                 0.0069 
                 0.1135 
                 65% 
               
               
                 Metabolite - 3402 
                 35 
                 0.007 
                 0.1135 
                 59% 
               
               
                 Metabolite - 2407 
                 35 
                 0.0071 
                 0.1135 
                 −34% 
               
               
                 n-hexadecanoic acid 
                 50 
                 0.0078 
                 0.1191 
                 19% 
               
               
                 Metabolite - 3030 
                 50 
                 0.0082 
                 0.1196 
                 −18% 
               
               
                 Metabolite - 1988 
                 35 
                 0.01 
                 0.1398 
                 43% 
               
               
                 alpha-keto-glutarate 
                 35 
                 0.0104 
                 0.1398 
                 81% 
               
               
                 Metabolite - 1121 
                 35 
                 0.0123 
                 0.1555 
                 −24% 
               
               
                 Isobar-17-includes-arginine-N-alpha- 
                 35 
                 0.0125 
                 0.1555 
                 −27% 
               
               
                 acetyl-ornithine 
               
               
                 Metabolite - 1104 
                 35 
                 0.0155 
                 0.1863 
                 20% 
               
               
                 Metabolite - 1116 
                 35 
                 0.0183 
                 0.2034 
                 78% 
               
               
                 Metabolite - 1286 
                 35 
                 0.0188 
                 0.2034 
                 −15% 
               
               
                 Metabolite - 1713 
                 35 
                 0.0189 
                 0.2034 
                 54% 
               
               
                 Metabolite - 3088 
                 50 
                 0.0199 
                 0.2034 
                 −30% 
               
               
                 Metabolite - 3977 
                 35 
                 0.0207 
                 0.2034 
                 20% 
               
               
                 theobromine-theophylline 
                 35 
                 0.0212 
                 0.2034 
                 74% 
               
               
                 Metabolite - 1839 
                 35 
                 0.0223 
                 0.2034 
                 85% 
               
               
                 valine 
                 50 
                 0.0224 
                 0.2034 
                 16% 
               
               
                 tartaric acid 
                 35 
                 0.0225 
                 0.2034 
                 61% 
               
               
                 Metabolite - 3033 
                 50 
                 0.0244 
                 0.2034 
                 −13% 
               
               
                 Metabolite - 1085-possible-isolobinine-or- 
                 35 
                 0.0247 
                 0.2034 
                 −17% 
               
               
                 4-aminoestra-1-3-5-10-triene-3-17beta- 
               
               
                 diol 
               
               
                 glycerol 
                 50 
                 0.0247 
                 0.2034 
                 16% 
               
               
                 3-methylglutaric acid 
                 35 
                 0.0249 
                 0.2034 
                 22% 
               
               
                 Metabolite - 1831-possible-Cl-adduct-of- 
                 35 
                 0.0253 
                 0.2034 
                 160% 
               
               
                 citrulline 
               
               
                 Metabolite - 3303 
                 35 
                 0.0278 
                 0.2179 
                 19% 
               
               
                 Metabolite - 3900 
                 35 
                 0.0294 
                 0.2256 
                 16% 
               
               
                 octadecanoic acid 
                 50 
                 0.0337 
                 0.2512 
                 11% 
               
               
                 Metabolite - 3843 
                 35 
                 0.0346 
                 0.2512 
                 22% 
               
               
                 Metabolite - 2978 
                 50 
                 0.035 
                 0.2512 
                 −22% 
               
               
                 Metabolite - 2005 
                 35 
                 0.0359 
                 0.252 
                 35% 
               
               
                 aspartate 
                 50 
                 0.041 
                 0.2818 
                 34% 
               
               
                 3-hydroxybutanoic acid 
                 50 
                 0.0434 
                 0.2924 
                 81% 
               
               
                 Metabolite - 3832-possible-phenol-sulfate 
                 35 
                 0.0475 
                 0.314 
                 97% 
               
               
                 phenylalanine 
                 35 
                 0.05 
                 0.3241 
                 7% 
               
               
                 Metabolite - 3040 
                 50 
                 0.0517 
                 0.329 
                 −21% 
               
               
                 alpha-tocopherol 
                 50 
                 0.0529 
                 0.3301 
                 91% 
               
               
                 Metabolite - 3002 
                 50 
                 0.0539 
                 0.3305 
                 27% 
               
               
                 creatinine 
                 35 
                 0.0563 
                 0.3392 
                 11% 
               
               
                 dethiobiotin 
                 50; 35 
                 0.0603 
                 0.3565 
                 30% 
               
               
                 linoleic acid 
                 50 
                 0.0622 
                 0.3598 
                 17% 
               
               
                 L-homoserine 
                 50 
                 0.063 
                 0.3598 
                 −16% 
               
               
                 Metabolite - 3309 
                 35 
                 0.066 
                 0.3707 
                 37% 
               
               
                 Metabolite - 4147 
                 50 
                 0.0676 
                 0.3735 
                 32% 
               
               
                 3-chloro-L-tyrosine 
                 50 
                 0.0704 
                 0.3747 
                 23% 
               
               
                 isoleucine 
                 50 
                 0.072 
                 0.3747 
                 15% 
               
               
                 Metabolite - 1834 
                 35 
                 0.0729 
                 0.3747 
                 54% 
               
               
                 Metabolite - 3781-possible-Na-adduct-of- 
                 35 
                 0.073 
                 0.3747 
                 −9% 
               
               
                 Isobar-21 
               
               
                 Metabolite - 2390 
                 35 
                 0.0735 
                 0.3747 
                 38% 
               
               
                 3-amino-isobutyrate 
                 50 
                 0.0756 
                 0.3747 
                 −13% 
               
               
                 Metabolite - 3098 
                 50 
                 0.0761 
                 0.3747 
                 −24% 
               
               
                 Metabolite - 2389 
                 35 
                 0.0767 
                 0.3747 
                 −65% 
               
               
                 Metabolite - 3178-possible-NH3-adduct- 
                 35 
                 0.0803 
                 0.3786 
                 16% 
               
               
                 of-isobar-42 
               
               
                 Metabolite - 4031-possible- 
                 35 
                 0.0804 
                 0.3786 
                 14% 
               
               
                 norlevorphenol-isobutylphendienamide- 
               
               
                 amprolium 
               
               
                 alanine 
                 50 
                 0.0821 
                 0.3786 
                 18% 
               
               
                 leucine 
                 50 
                 0.0833 
                 0.3786 
                 15% 
               
               
                 Metabolite - 1817 
                 35 
                 0.084 
                 0.3786 
                 −20% 
               
               
                 Metabolite - 3146 
                 35 
                 0.0842 
                 0.3786 
                 49% 
               
               
                 Metabolite - 3830 
                 35 
                 0.0863 
                 0.3791 
                 31% 
               
               
                 alpha-4-dihydroxybenzenepropanoic acid 
                 50 
                 0.0866 
                 0.3791 
                 36% 
               
               
                 Metabolite - 1829 
                 35 
                 0.0881 
                 0.3809 
                 −13% 
               
               
                 Metabolite - 3534 
                 35 
                 0.0918 
                 0.3827 
                 43% 
               
               
                 Metabolite - 4511 
                 50 
                 0.0925 
                 0.3827 
                 37% 
               
               
                 Metabolite - 2285 
                 35 
                 0.0932 
                 0.3827 
                 217% 
               
               
                 D-quinic acid 
                 50 
                 0.094 
                 0.3827 
                 72% 
               
               
                 Isobar-6-includes-valine-betaine 
                 35 
                 0.0949 
                 0.3827 
                 8% 
               
               
                 Metabolite - 3707 
                 35 
                 0.0965 
                 0.3827 
                 −52% 
               
               
                 Metabolite - 3837 
                 35 
                 0.0965 
                 0.3827 
                 30% 
               
               
                 Metabolite - 3813 
                 35 
                 0.0991 
                 0.3855 
                 38% 
               
               
                 Metabolite - 2130 
                 35 
                 0.1005 
                 0.3855 
                 −43% 
               
               
                 Metabolite - 3014 
                 50 
                 0.1016 
                 0.3855 
                 19% 
               
               
                 Metabolite - 1836 
                 35 
                 0.1036 
                 0.3855 
                 39% 
               
               
                 tryptophan 
                 50; 35 
                 0.1049 
                 0.3855 
                 12% 
               
               
                 Metabolite - 3772 
                 35 
                 0.1052 
                 0.3855 
                 16% 
               
               
                 Metabolite - 3138 
                 35 
                 0.1056 
                 0.3855 
                 31% 
               
               
                 4-methyl-2-oxopentanoate 
                 50 
                 0.1063 
                 0.3855 
                 20% 
               
               
                 glycine 
                 50 
                 0.1082 
                 0.386 
                 19% 
               
               
                 Metabolite - 3314 
                 35 
                 0.1088 
                 0.386 
                 28% 
               
               
                 Metabolite - 2254 
                 35 
                 0.112 
                 0.3897 
                 70% 
               
               
                 Metabolite - 2974 
                 50 
                 0.1132 
                 0.3897 
                 −13% 
               
               
                 p-acetamidophenyl-beta-D-glucuronide 
                 35 
                 0.1133 
                 0.3897 
                 392% 
               
               
                 Metabolite - 3489 
                 35 
                 0.1178 
                 0.4011 
                 54% 
               
               
                 Metabolite - 4362 
                 50 
                 0.1232 
                 0.4152 
                 −19% 
               
               
                 carnosine 
                 35 
                 0.1257 
                 0.4163 
                 24% 
               
               
                 melatonin 
                 50 
                 0.1259 
                 0.4163 
                 −11% 
               
               
                 Metabolite - 3758 
                 35 
                 0.1279 
                 0.4163 
                 62% 
               
               
                 Metabolite - 1609 
                 35 
                 0.1285 
                 0.4163 
                 23% 
               
               
                 Metabolite - 2698 
                 35 
                 0.1297 
                 0.4163 
                 42% 
               
               
                 trans-4-hydroxyproline 
                 35; 50 
                 0.1352 
                 0.4205 
                 −22% 
               
               
                 Metabolite - 2391 
                 35 
                 0.1363 
                 0.4205 
                 15% 
               
               
                 Metabolite - 4769 
                 50 
                 0.1368 
                 0.4205 
                 −15% 
               
               
                 Metabolite - 3074 
                 50 
                 0.1368 
                 0.4205 
                 70% 
               
               
                 Metabolite - 3067 
                 50 
                 0.1372 
                 0.4205 
                 13% 
               
               
                 adenosine-5-monophosphate 
                 35 
                 0.142 
                 0.4314 
                 22% 
               
               
                 Metabolite - 2287 
                 35 
                 0.1436 
                 0.4322 
                 −78% 
               
               
                 Metabolite - 2388 
                 35 
                 0.1466 
                 0.4372 
                 −10% 
               
               
                 cholesterol 
                 50 
                 0.1481 
                 0.4372 
                 11% 
               
               
                 Metabolite - 1975 
                 35 
                 0.15 
                 0.4372 
                 −35% 
               
               
                 Metabolite - 3016 
                 50 
                 0.1504 
                 0.4372 
                 10% 
               
               
                 heptanedioic acid 
                 35 
                 0.1522 
                 0.4378 
                 −33% 
               
               
                 glyceric acid 
                 50 
                 0.1532 
                 0.4378 
                 −16% 
               
               
                 Metabolite - 2506 
                 35 
                 0.1556 
                 0.4395 
                 63% 
               
               
                 azelaic acid 
                 35 
                 0.1571 
                 0.4395 
                 12% 
               
               
                 Metabolite - 3143 
                 35 
                 0.1583 
                 0.4395 
                 21% 
               
               
                 Metabolite - 5419 
                 50 
                 0.159 
                 0.4395 
                 29% 
               
               
                 Metabolite - 2867 
                 35 
                 0.1608 
                 0.4408 
                 100% 
               
               
                 Metabolite - 2056 
                 35 
                 0.1623 
                 0.4412 
                 17% 
               
               
                 Isobar-13-includes-5-keto-D-gluconic 
                 35 
                 0.1646 
                 0.4439 
                 24% 
               
               
                 acid-2-keto-L-gulonic acid-D-glucuronic 
               
               
                 acid 
               
               
                 glutamic acid 
                 50 
                 0.1716 
                 0.4557 
                 22% 
               
               
                 Metabolite - 2924 
                 50 
                 0.1732 
                 0.4557 
                 20% 
               
               
                 Metabolite - 3073 
                 50 
                 0.1743 
                 0.4557 
                 −19% 
               
               
                 Isobar-5-includes-asparagine-ornithine 
                 35 
                 0.1744 
                 0.4557 
                 −14% 
               
               
                 benzoic acid 
                 50; 35 
                 0.176 
                 0.4557 
                 −19% 
               
               
                 tyramine 
                 50 
                 0.1771 
                 0.4557 
                 14% 
               
               
                 Metabolite - 2255 
                 35 
                 0.183 
                 0.459 
                 −58% 
               
               
                 glucose-6-phosphate 
                 50 
                 0.1835 
                 0.459 
                 6% 
               
               
                 Metabolite - 1977 
                 35 
                 0.1838 
                 0.459 
                 14% 
               
               
                 Metabolite - 2316 
                 35 
                 0.1841 
                 0.459 
                 −36% 
               
               
                 2-keto-L-gulonic acid 
                 50 
                 0.1863 
                 0.459 
                 5% 
               
               
                 n-dodecanoate 
                 50 
                 0.187 
                 0.459 
                 14% 
               
               
                 Metabolite - 3474 
                 35 
                 0.189 
                 0.459 
                 −19% 
               
               
                 ornithine 
                 50 
                 0.1892 
                 0.459 
                 22% 
               
               
                 L-beta-imidazolelactic acid 
                 50; 35 
                 0.1952 
                 0.4677 
                 10% 
               
               
                 5-oxoproline 
                 50 
                 0.1956 
                 0.4677 
                 10% 
               
               
                 carnitine 
                 35 
                 0.197 
                 0.4678 
                 −9% 
               
               
                 glutamine 
                 50 
                 0.1993 
                 0.4698 
                 16% 
               
               
                 Metabolite - 3216 
                 35 
                 0.2052 
                 0.4785 
                 21% 
               
               
                 Metabolite - 2212 
                 35 
                 0.2067 
                 0.4785 
                 −17% 
               
               
                 fructose 
                 50 
                 0.2072 
                 0.4785 
                 29% 
               
               
                 Metabolite - 3091 
                 50 
                 0.2097 
                 0.481 
                 −32% 
               
               
                 Metabolite - 3109 
                 50 
                 0.216 
                 0.4901 
                 −25% 
               
               
                 Metabolite - 2507 
                 35 
                 0.2166 
                 0.4901 
                 54% 
               
               
                 histidine 
                 50 
                 0.2197 
                 0.4937 
                 13% 
               
               
                 Metabolite - 5403 
                 50 
                 0.2235 
                 0.4991 
                 −11% 
               
               
                 Metabolite - 1113-possible- 
                 35 
                 0.2254 
                 0.5 
                 14% 
               
               
                 acetylcarnitine-or-isopentyl-adenine 
               
               
                 catechol 
                 35 
                 0.2295 
                 0.5058 
                 53% 
               
               
                 Metabolite - 3019 
                 50 
                 0.232 
                 0.508 
                 −10% 
               
               
                 Metabolite - 4032 
                 50 
                 0.2399 
                 0.5217 
                 23% 
               
               
                 Metabolite - 2898 
                 35 
                 0.2417 
                 0.5223 
                 57% 
               
               
                 Metabolite - 3017 
                 50 
                 0.2449 
                 0.5245 
                 −13% 
               
               
                 5-6-Dimethylbenzimidazole 
                 50 
                 0.2458 
                 0.5245 
                 25% 
               
               
                 Metabolite - 1211 
                 35 
                 0.2482 
                 0.5261 
                 −67% 
               
               
                 Metabolite - 2111 
                 35 
                 0.2497 
                 0.5261 
                 25% 
               
               
                 Metabolite - 3160 
                 35 
                 0.2544 
                 0.5298 
                 18% 
               
               
                 Metabolite - 4767 
                 50 
                 0.2546 
                 0.5298 
                 −19% 
               
               
                 threonine 
                 50 
                 0.2588 
                 0.5353 
                 9% 
               
               
                 Metabolite - 4042 
                 50 
                 0.2647 
                 0.5433 
                 8% 
               
               
                 Metabolite - 2269- 
                 35 
                 0.2698 
                 0.5433 
                 −25% 
               
               
                 Metabolite - 4078 
                 35 
                 0.2704 
                 0.5433 
                 23% 
               
               
                 Metabolite - 3215 
                 35 
                 0.2706 
                 0.5433 
                 15% 
               
               
                 Metabolite - 3624 
                 35 
                 0.2708 
                 0.5433 
                 23% 
               
               
                 Metabolite - 3085 
                 50 
                 0.2758 
                 0.5438 
                 13% 
               
               
                 Metabolite - 2914 
                 50 
                 0.2774 
                 0.5438 
                 −2% 
               
               
                 Metabolite - 1110 
                 35 
                 0.2792 
                 0.5438 
                 −31% 
               
               
                 Metabolite - 4167 
                 35 
                 0.2792 
                 0.5438 
                 20% 
               
               
                 Metabolite - 3752 
                 35 
                 0.282 
                 0.5438 
                 −60% 
               
               
                 Metabolite - 3877 
                 35 
                 0.2832 
                 0.5438 
                 28% 
               
               
                 Metabolite - 3165 
                 35 
                 0.2842 
                 0.5438 
                 7% 
               
               
                 glucono-gamma-lactone 
                 50 
                 0.2848 
                 0.5438 
                 7% 
               
               
                 Metabolite - 3578 
                 35 
                 0.2855 
                 0.5438 
                 −24% 
               
               
                 Metabolite - 3102 
                 50 
                 0.2897 
                 0.5449 
                 9% 
               
               
                 Metabolite - 3131 
                 35 
                 0.2901 
                 0.5449 
                 −23% 
               
               
                 Metabolite - 2027 
                 35 
                 0.2909 
                 0.5449 
                 18% 
               
               
                 Metabolite - 3972 
                 35 
                 0.2949 
                 0.5488 
                 −13% 
               
               
                 Metabolite - 1188 
                 35 
                 0.3012 
                 0.5488 
                 −17% 
               
               
                 Metabolite - 2279 
                 35 
                 0.3017 
                 0.5488 
                 36% 
               
               
                 arachidonic acid 
                 50 
                 0.304 
                 0.5488 
                 16% 
               
               
                 Metabolite - 3089 
                 50 
                 0.3056 
                 0.5488 
                 23% 
               
               
                 DL-cystathionine 
                 35 
                 0.3083 
                 0.5488 
                 −11% 
               
               
                 trans-2-3-4-trimethoxycinnamic acid 
                 35 
                 0.3128 
                 0.5488 
                 −26% 
               
               
                 p-hydroxybenzaldehyde 
                 35 
                 0.3129 
                 0.5488 
                 10% 
               
               
                 Metabolite - 3576 
                 35 
                 0.3151 
                 0.5488 
                 −17% 
               
               
                 Metabolite - 5489 
                 50 
                 0.3161 
                 0.5488 
                 −9% 
               
               
                 Metabolite - 4795 
                 50 
                 0.3168 
                 0.5488 
                 −18% 
               
               
                 Metabolite - 4504 
                 50 
                 0.3207 
                 0.5488 
                 16% 
               
               
                 Metabolite - 3025 
                 50 
                 0.321 
                 0.5488 
                 −9% 
               
               
                 fumaric acid 
                 50 
                 0.3213 
                 0.5488 
                 12% 
               
               
                 Isobar-36-includes-D-sorbitol-6- 
                 35 
                 0.3219 
                 0.5488 
                 16% 
               
               
                 phosphate-mannitol-1-phosphate 
               
               
                 Metabolite - 1203-possible- 
                 35 
                 0.3221 
                 0.5488 
                 33% 
               
               
                 acetylbrowniine-tricornine-germine-or- 
               
               
                 veracevine 
               
               
                 Metabolite - 3023 
                 50 
                 0.3225 
                 0.5488 
                 −9% 
               
               
                 xylitol 
                 35; 50 
                 0.3244 
                 0.5488 
                 −16% 
               
               
                 Metabolite - 2592 
                 35 
                 0.3264 
                 0.5488 
                 71% 
               
               
                 methyl-indole-3-acetate 
                 35 
                 0.3269 
                 0.5488 
                 14% 
               
               
                 Metabolite - 3313 
                 35 
                 0.3272 
                 0.5488 
                 61% 
               
               
                 Metabolite - 1498 
                 35 
                 0.3289 
                 0.549 
                 −13% 
               
               
                 Metabolite - 3184 
                 35 
                 0.3345 
                 0.5509 
                 15% 
               
               
                 serine 
                 50 
                 0.3365 
                 0.5509 
                 7% 
               
               
                 succinate 
                 50 
                 0.3397 
                 0.5509 
                 −7% 
               
               
                 GABA 
                 50 
                 0.3397 
                 0.5509 
                 12% 
               
               
                 Metabolite - 3027 
                 50 
                 0.3399 
                 0.5509 
                 −8% 
               
               
                 Metabolite - 1656 
                 35 
                 0.341 
                 0.5509 
                 −14% 
               
               
                 Metabolite - 3086 
                 50 
                 0.3429 
                 0.5509 
                 −19% 
               
               
                 malic acid 
                 35 
                 0.3478 
                 0.5509 
                 26% 
               
               
                 Metabolite - 4196 
                 50 
                 0.3484 
                 0.5509 
                 26% 
               
               
                 Metabolite - 5906 
                 50 
                 0.3494 
                 0.5509 
                 35% 
               
               
                 allantoin 
                 35 
                 0.351 
                 0.5509 
                 9% 
               
               
                 L-alpha-glycerophosphorylcholine 
                 35 
                 0.3514 
                 0.5509 
                 22% 
               
               
                 L-allo-threonine 
                 50 
                 0.3516 
                 0.5509 
                 7% 
               
               
                 Metabolite - 2347 
                 35 
                 0.3533 
                 0.5509 
                 −23% 
               
               
                 3-methyl-L-histidine 
                 35 
                 0.3568 
                 0.5509 
                 6% 
               
               
                 Metabolite - 1914 
                 35 
                 0.3578 
                 0.5509 
                 −25% 
               
               
                 3-phospho-d-glycerate 
                 35 
                 0.3582 
                 0.5509 
                 16% 
               
               
                 Isobar-20-includes-fumaric acid-3-methyl- 
                 35 
                 0.3628 
                 0.5509 
                 −17% 
               
               
                 2-oxobutanoate 
               
               
                 urea 
                 50 
                 0.3643 
                 0.5509 
                 −6% 
               
               
                 4-hydroxyphenylacetate 
                 35; 50 
                 0.3644 
                 0.5509 
                 5% 
               
               
                 Metabolite - 4611 
                 50 
                 0.3655 
                 0.5509 
                 7% 
               
               
                 Metabolite - 3807 
                 35 
                 0.366 
                 0.5509 
                 5% 
               
               
                 pyridoxal-phosphate 
                 35 
                 0.3699 
                 0.5528 
                 −4% 
               
               
                 Metabolite - 4361 
                 50 
                 0.3706 
                 0.5528 
                 −15% 
               
               
                 adonitol 
                 50 
                 0.3737 
                 0.5551 
                 5% 
               
               
                 N-N-dimethylarginine 
                 35 
                 0.3769 
                 0.5553 
                 9% 
               
               
                 pantothenic acid 
                 35 
                 0.3772 
                 0.5553 
                 20% 
               
               
                 Metabolite - 3012 
                 50 
                 0.384 
                 0.5609 
                 −7% 
               
               
                 DL-pipecolic acid 
                 35 
                 0.3851 
                 0.5609 
                 11% 
               
               
                 Isobar-4-includes-Gluconic acid-DL- 
                 35 
                 0.3861 
                 0.5609 
                 −12% 
               
               
                 arabinose-D-ribose-L-xylose-DL-lyxose- 
               
               
                 D-xylulose 
               
               
                 Metabolite - 4355 
                 50 
                 0.389 
                 0.5609 
                 24% 
               
               
                 DL-homocysteine 
                 35 
                 0.3893 
                 0.5609 
                 13% 
               
               
                 25-hydroxycholesterol 
                 50 
                 0.3953 
                 0.5642 
                 4% 
               
               
                 Metabolite - 4272 
                 50 
                 0.3955 
                 0.5642 
                 13% 
               
               
                 Metabolite - 3130 
                 35 
                 0.3968 
                 0.5642 
                 18% 
               
               
                 diaminopimelic acid 
                 50; 35 
                 0.3989 
                 0.5642 
                 −8% 
               
               
                 Metabolite - 1835 
                 35 
                 0.4018 
                 0.5642 
                 −11% 
               
               
                 Metabolite - 2281 
                 35 
                 0.403 
                 0.5642 
                 39% 
               
               
                 Metabolite - 3498 
                 35 
                 0.4042 
                 0.5642 
                 −9% 
               
               
                 Metabolite - 4084 
                 50 
                 0.405 
                 0.5642 
                 22% 
               
               
                 proline 
                 35; 50 
                 0.4097 
                 0.5684 
                 8% 
               
               
                 Metabolite - 3058 
                 50 
                 0.4147 
                 0.573 
                 −13% 
               
               
                 Metabolite - 2888-possible-sulfated- 
                 35 
                 0.4195 
                 0.5751 
                 −11% 
               
               
                 Rosiglitazone 
               
               
                 Metabolite - 3078 
                 50 
                 0.4196 
                 0.5751 
                 −8% 
               
               
                 Metabolite - 1911 
                 35 
                 0.4221 
                 0.5761 
                 −20% 
               
               
                 inositol 
                 50 
                 0.4245 
                 0.577 
                 5% 
               
               
                 citrulline 
                 50 
                 0.428 
                 0.5795 
                 −6% 
               
               
                 Metabolite - 3055-possible-NH3-adduct- 
                 35 
                 0.4333 
                 0.5828 
                 −19% 
               
               
                 of-hippuric acid 
               
               
                 Metabolite - 4134 
                 50 
                 0.4339 
                 0.5828 
                 −6% 
               
               
                 Metabolite - 2546 
                 35 
                 0.4358 
                 0.583 
                 15% 
               
               
                 mannose 
                 50 
                 0.4399 
                 0.5862 
                 4% 
               
               
                 Metabolite - 4516 
                 50 
                 0.4457 
                 0.5899 
                 −6% 
               
               
                 Metabolite - 5437 
                 50 
                 0.4462 
                 0.5899 
                 27% 
               
               
                 Metabolite - 3955 
                 35 
                 0.4482 
                 0.5902 
                 −23% 
               
               
                 phosphoenolpyruvate 
                 35 
                 0.453 
                 0.5922 
                 10% 
               
               
                 Metabolite - 4234 
                 35 
                 0.4546 
                 0.5922 
                 9% 
               
               
                 Metabolite - 5847 
                 50 
                 0.455 
                 0.5922 
                 20% 
               
               
                 citric acid 
                 50 
                 0.4573 
                 0.5922 
                 4% 
               
               
                 Metabolite - 2915 
                 50 
                 0.4585 
                 0.5922 
                 −6% 
               
               
                 Metabolite - 3125 
                 35 
                 0.4693 
                 0.6021 
                 7% 
               
               
                 Metabolite - 3081 
                 50 
                 0.4697 
                 0.6021 
                 9% 
               
               
                 Metabolite - 3370 
                 35 
                 0.4719 
                 0.6026 
                 9% 
               
               
                 Metabolite - 4096-possible-gamma-glu- 
                 35 
                 0.4808 
                 0.6117 
                 −16% 
               
               
                 gly-leu- 
               
               
                 4-amino-5-methyl-2-1H-pyrimidinone 
                 35 
                 0.4852 
                 0.6129 
                 9% 
               
               
                 Metabolite - 5427 
                 50 
                 0.4874 
                 0.6129 
                 4% 
               
               
                 Metabolite - 4163 
                 35 
                 0.4882 
                 0.6129 
                 13% 
               
               
                 Metabolite - 1216 
                 35 
                 0.489 
                 0.6129 
                 8% 
               
               
                 nonanate 
                 50 
                 0.4925 
                 0.6137 
                 −3% 
               
               
                 oxitryptan 
                 35 
                 0.4933 
                 0.6137 
                 10% 
               
               
                 Metabolite - 2139 
                 35 
                 0.4964 
                 0.6153 
                 −8% 
               
               
                 methionine 
                 35 
                 0.499 
                 0.6163 
                 4% 
               
               
                 Metabolite - 3783 
                 35 
                 0.5036 
                 0.6193 
                 −11% 
               
               
                 galactose 
                 50 
                 0.5059 
                 0.6193 
                 −6% 
               
               
                 sn-Glycerol-3-phosphate 
                 50 
                 0.5069 
                 0.6193 
                 5% 
               
               
                 Metabolite - 1208 
                 35 
                 0.5108 
                 0.6218 
                 19% 
               
               
                 Metabolite - 2250 
                 35 
                 0.5155 
                 0.6239 
                 −15% 
               
               
                 dulcitol 
                 50 
                 0.5164 
                 0.6239 
                 −6% 
               
               
                 Metabolite - 4133 
                 50 
                 0.5194 
                 0.6239 
                 −7% 
               
               
                 Metabolite - 2849-related-to-citric acid- 
                 35 
                 0.52 
                 0.6239 
                 −6% 
               
               
                 dopamine 
                 50 
                 0.5264 
                 0.6251 
                 13% 
               
               
                 Metabolite - 2386 
                 35 
                 0.5265 
                 0.6251 
                 17% 
               
               
                 Metabolite - 4986 
                 50 
                 0.5287 
                 0.6251 
                 −14% 
               
               
                 Metabolite - 3044 
                 35 
                 0.5288 
                 0.6251 
                 9% 
               
               
                 Metabolite - 3094 
                 50 
                 0.5302 
                 0.6251 
                 7% 
               
               
                 Metabolite - 2387 
                 35 
                 0.5328 
                 0.6256 
                 49% 
               
               
                 gamma-L-glutamyl-L-tyrosine 
                 35 
                 0.5344 
                 0.6256 
                 −4% 
               
               
                 Isobar-2-includes-3-amino-isobutyrate-2- 
                 35 
                 0.5412 
                 0.6289 
                 18% 
               
               
                 amino-butyrate-4-aminobutanoic acid- 
               
               
                 dimethylglycine-choline- 
               
               
                 L-homoserine-lactone 
                 35 
                 0.5419 
                 0.6289 
                 −13% 
               
               
                 Isobar-19-includes-D-saccharic acid-2- 
                 35 
                 0.5463 
                 0.6289 
                 −10% 
               
               
                 deoxy-D-galactose-2-deoxy-D-glucose-L- 
               
               
                 fucose-L-rhamnose 
               
               
                 gamma-L-glutamyl-L-glutamine 
                 35 
                 0.5465 
                 0.6289 
                 −11% 
               
               
                 Metabolite - 2567 
                 35 
                 0.5492 
                 0.6289 
                 −6% 
               
               
                 Metabolite - 1086 
                 35 
                 0.5505 
                 0.6289 
                 11% 
               
               
                 Metabolite - 4275 
                 50 
                 0.5511 
                 0.6289 
                 −6% 
               
               
                 Metabolite - 3077 
                 50 
                 0.5522 
                 0.6289 
                 −6% 
               
               
                 gamma-glu-leu 
                 35 
                 0.5551 
                 0.6291 
                 5% 
               
               
                 Metabolite - 3320-possible-pimpinellin-or- 
                 35 
                 0.5561 
                 0.6291 
                 27% 
               
               
                 tetrahydroxybenzophenone 
               
               
                 Metabolite - 3992-possible-Cl-adduct-of- 
                 35 
                 0.56 
                 0.6314 
                 −4% 
               
               
                 Formate-dimer 
               
               
                 Metabolite - 1389-possible-glucuronide- 
                 35 
                 0.5643 
                 0.6335 
                 14% 
               
               
                 form-of-Metabolite - 1359 
               
               
                 Metabolite - 3020 
                 50 
                 0.5697 
                 0.6335 
                 −6% 
               
               
                 guanosine-5-diphosphate 
                 35 
                 0.5698 
                 0.6335 
                 9% 
               
               
                 Metabolite - 3426 
                 35 
                 0.5712 
                 0.6335 
                 2% 
               
               
                 Metabolite - 2185 
                 35 
                 0.5746 
                 0.6335 
                 −5% 
               
               
                 orotidine-5-phosphate 
                 35 
                 0.5748 
                 0.6335 
                 12% 
               
               
                 Metabolite - 3951 
                 35 
                 0.575 
                 0.6335 
                 5% 
               
               
                 biliverdin 
                 35 
                 0.5834 
                 0.6407 
                 9% 
               
               
                 Metabolite - 2313 
                 35 
                 0.5904 
                 0.6449 
                 7% 
               
               
                 Metabolite - 3056 
                 35 
                 0.5918 
                 0.6449 
                 5% 
               
               
                 normetanephrine 
                 50 
                 0.593 
                 0.6449 
                 −6% 
               
               
                 Metabolite - 2100 
                 35 
                 0.6011 
                 0.6511 
                 −4% 
               
               
                 tyrosine 
                 50 
                 0.6026 
                 0.6511 
                 4% 
               
               
                 Metabolite - 1142-possible-5- 
                 35 
                 0.611 
                 0.6582 
                 12% 
               
               
                 hydroxypentanoate-or-beta- 
               
               
                 hydroxyisovaleric acid 
               
               
                 Metabolite - 1597 
                 35 
                 0.6293 
                 0.6744 
                 −3% 
               
               
                 Metabolite - 3441 
                 35 
                 0.6319 
                 0.6744 
                 6% 
               
               
                 glycochenodeoxycholic 
                 35 
                 0.6334 
                 0.6744 
                 14% 
               
               
                 acid/glycodeoxycholic acid 
               
               
                 Metabolite - 5346 
                 50 
                 0.6341 
                 0.6744 
                 5% 
               
               
                 Metabolite - 3765 
                 35 
                 0.6389 
                 0.6774 
                 12% 
               
               
                 Metabolite - 2249 
                 35 
                 0.6409 
                 0.6774 
                 7% 
               
               
                 Metabolite - 4593 
                 50 
                 0.6542 
                 0.6824 
                 −2% 
               
               
                 hippuric acid 
                 35 
                 0.6581 
                 0.6824 
                 10% 
               
               
                 Metabolite - 3022 
                 50 
                 0.6591 
                 0.6824 
                 −5% 
               
               
                 niacinamide 
                 35 
                 0.6593 
                 0.6824 
                 11% 
               
               
                 phytonadione 
                 50 
                 0.6599 
                 0.6824 
                 4% 
               
               
                 5-methoxytryptamine 
                 50 
                 0.6645 
                 0.6824 
                 −6% 
               
               
                 Metabolite - 2486 
                 35 
                 0.6655 
                 0.6824 
                 9% 
               
               
                 N-6-trimethyl-l-lysine 
                 35 
                 0.6657 
                 0.6824 
                 6% 
               
               
                 Metabolite - 2753 
                 35 
                 0.6692 
                 0.6824 
                 5% 
               
               
                 Metabolite - 3670 
                 35 
                 0.6697 
                 0.6824 
                 4% 
               
               
                 Metabolite - 1465 
                 35 
                 0.67 
                 0.6824 
                 6% 
               
               
                 Metabolite - 3604 
                 35 
                 0.6701 
                 0.6824 
                 −11% 
               
               
                 Metabolite - 3075 
                 50 
                 0.6739 
                 0.6824 
                 −6% 
               
               
                 Metabolite - 3879 
                 35 
                 0.6755 
                 0.6824 
                 −20% 
               
               
                 Metabolite - 4148 
                 50 
                 0.6761 
                 0.6824 
                 −7% 
               
               
                 Isobar-21-includes-gamma-aminobutyryl- 
                 35 
                 0.6781 
                 0.6824 
                 −7% 
               
               
                 L-histidine-L-anserine 
               
               
                 N-acetyl-L-leucine 
                 35 
                 0.6834 
                 0.6858 
                 13% 
               
               
                 D-allose 
                 50 
                 0.6934 
                 0.6906 
                 −5% 
               
               
                 Metabolite - 3181 
                 35 
                 0.6944 
                 0.6906 
                 5% 
               
               
                 Metabolite - 3099 
                 50 
                 0.697 
                 0.6906 
                 8% 
               
               
                 Metabolite - 2688 
                 35 
                 0.6986 
                 0.6906 
                 −8% 
               
               
                 3-nitro-L-tyrosine 
                 50; 35 
                 0.7005 
                 0.6906 
                 8% 
               
               
                 Metabolite - 3653-Possible-stachydrine- 
                 35 
                 0.7021 
                 0.6906 
                 −12% 
               
               
                 Metabolite - 2392 
                 35 
                 0.7026 
                 0.6906 
                 18% 
               
               
                 Metabolite - 3132 
                 35 
                 0.7104 
                 0.695 
                 3% 
               
               
                 Isobar-25-includes-L-gulono-1-4-lactone- 
                 35 
                 0.7112 
                 0.695 
                 8% 
               
               
                 glucono-gamma-lactone- 
               
               
                 Metabolite - 1323-possible-4-sulfobenzyl- 
                 35 
                 0.7154 
                 0.6971 
                 3% 
               
               
                 alcohol 
               
               
                 heneicosanoic acid-methyl-ester 
                 50 
                 0.7198 
                 0.6975 
                 −4% 
               
               
                 guanidineacetic acid 
                 35 
                 0.7202 
                 0.6975 
                 −5% 
               
               
                 Metabolite - 1215 
                 35 
                 0.7223 
                 0.6975 
                 −11% 
               
               
                 hypoxanthine 
                 35 
                 0.7241 
                 0.6975 
                 5% 
               
               
                 Metabolite - 3134 
                 35 
                 0.7323 
                 0.7008 
                 13% 
               
               
                 Isobar-30-includes-maltotetraose- 
                 35 
                 0.7345 
                 0.7008 
                 5% 
               
               
                 stachyose 
               
               
                 Metabolite - 2853 
                 35 
                 0.7345 
                 0.7008 
                 7% 
               
               
                 Metabolite - 1244 
                 35 
                 0.7359 
                 0.7008 
                 6% 
               
               
                 Metabolite - 1342-possible- 
                 35 
                 0.7405 
                 0.7032 
                 −7% 
               
               
                 phenylacetylglutamine-or-formyl-N-acetyl- 
               
               
                 5-methoxykynurenamine 
               
               
                 Metabolite - 3135 
                 35 
                 0.7437 
                 0.7043 
                 −11% 
               
               
                 pyrophosphate 
                 35; 50 
                 0.7499 
                 0.7082 
                 9% 
               
               
                 ethyl-3-indoleacetate 
                 50 
                 0.7704 
                 0.7186 
                 3% 
               
               
                 Metabolite - 3476 
                 35 
                 0.7739 
                 0.7186 
                 7% 
               
               
                 Metabolite - 1183 
                 35 
                 0.778 
                 0.7186 
                 −8% 
               
               
                 Isobar-9-includes-sucrose-beta-D-lactose- 
                 35 
                 0.7787 
                 0.7186 
                 5% 
               
               
                 D-trehalose-D-cellobiose-D-Maltose- 
               
               
                 palatinose-melibiose-alpha-D-lactose 
               
               
                 Metabolite - 4503 
                 50 
                 0.7819 
                 0.7186 
                 9% 
               
               
                 L-kynurenine 
                 35 
                 0.7838 
                 0.7186 
                 3% 
               
               
                 Metabolite - 3093 
                 50 
                 0.7844 
                 0.7186 
                 6% 
               
               
                 Metabolite - 4365 
                 50 
                 0.7869 
                 0.7186 
                 5% 
               
               
                 Metabolite - 3698 
                 35 
                 0.7885 
                 0.7186 
                 6% 
               
               
                 oxalacetic acid 
                 35 
                 0.7896 
                 0.7186 
                 5% 
               
               
                 inosine 
                 35 
                 0.7915 
                 0.7186 
                 −9% 
               
               
                 Metabolite - 1573 
                 35 
                 0.7953 
                 0.7186 
                 5% 
               
               
                 uric acid 
                 35 
                 0.7956 
                 0.7186 
                 1% 
               
               
                 vitamin-B6 
                 50 
                 0.7962 
                 0.7186 
                 2% 
               
               
                 Metabolite - 4020 
                 50 
                 0.7967 
                 0.7186 
                 1% 
               
               
                 Metabolite - 1351 
                 35 
                 0.7988 
                 0.7186 
                 3% 
               
               
                 alphahydroxybenzeneacetic acid 
                 35 
                 0.8012 
                 0.7186 
                 −3% 
               
               
                 Metabolite - 1915 
                 35 
                 0.8026 
                 0.7186 
                 −13% 
               
               
                 Metabolite - 3994 
                 35 
                 0.8031 
                 0.7186 
                 7% 
               
               
                 Metabolite - 3218 
                 35 
                 0.8059 
                 0.7186 
                 4% 
               
               
                 phenyl-beta-glucopyranoside 
                 50 
                 0.8076 
                 0.7186 
                 −4% 
               
               
                 Metabolite - 1289 
                 35 
                 0.8079 
                 0.7186 
                 5% 
               
               
                 histamine 
                 35 
                 0.81 
                 0.7186 
                 −5% 
               
               
                 Metabolite - 2370 
                 35 
                 0.8174 
                 0.7197 
                 −4% 
               
               
                 Metabolite - 2053 
                 35 
                 0.818 
                 0.7197 
                 4% 
               
               
                 Metabolite - 5907 
                 50 
                 0.8229 
                 0.7197 
                 −2% 
               
               
                 hydroxyacetic acid 
                 50 
                 0.8232 
                 0.7197 
                 −4% 
               
               
                 maltose 
                 50 
                 0.8234 
                 0.7197 
                 −4% 
               
               
                 Metabolite - 3761 
                 35 
                 0.824 
                 0.7197 
                 5% 
               
               
                 tryptamine 
                 50 
                 0.8298 
                 0.7229 
                 −3% 
               
               
                 Metabolite - 2809 
                 35 
                 0.8365 
                 0.7257 
                 5% 
               
               
                 Metabolite - 4768 
                 50 
                 0.8383 
                 0.7257 
                 6% 
               
               
                 Metabolite - 2256 
                 35 
                 0.8395 
                 0.7257 
                 4% 
               
               
                 Metabolite - 2973 
                 50 
                 0.8416 
                 0.7257 
                 −1% 
               
               
                 Metabolite - 3245 
                 35 
                 0.8492 
                 0.7286 
                 4% 
               
               
                 Metabolite - 2129 
                 35 
                 0.8493 
                 0.7286 
                 5% 
               
               
                 Metabolite - 4274 
                 50 
                 0.8535 
                 0.7303 
                 2% 
               
               
                 Metabolite - 1974 
                 35 
                 0.8572 
                 0.7316 
                 −4% 
               
               
                 Metabolite - 1220 
                 35 
                 0.8619 
                 0.7331 
                 −5% 
               
               
                 pyridoxamine-phosphate 
                 35 
                 0.8654 
                 0.7331 
                 −2% 
               
               
                 thyroxine 
                 35 
                 0.8659 
                 0.7331 
                 −2% 
               
               
                 N-acetylserotonin 
                 50 
                 0.868 
                 0.7331 
                 1% 
               
               
                 Metabolite - 3968 
                 35 
                 0.8698 
                 0.7331 
                 4% 
               
               
                 Metabolite - 3108 
                 50 
                 0.8722 
                 0.7333 
                 −1% 
               
               
                 Metabolite - 2055 
                 35 
                 0.8779 
                 0.7362 
                 −2% 
               
               
                 D-alanyl-D-alanine 
                 35 
                 0.8819 
                 0.7378 
                 2% 
               
               
                 Metabolite - 4791 
                 50 
                 0.8875 
                 0.7401 
                 5% 
               
               
                 Metabolite - 3816 
                 35 
                 0.8926 
                 0.7401 
                 2% 
               
               
                 Metabolite - 3167 
                 35 
                 0.8948 
                 0.7401 
                 3% 
               
               
                 4-Guanidinobutanoic acid 
                 35 
                 0.895 
                 0.7401 
                 2% 
               
               
                 glycocholic acid 
                 35 
                 0.8957 
                 0.7401 
                 5% 
               
               
                 Isobar-1-includes-mannose-fructose- 
                 35 
                 0.8978 
                 0.7401 
                 2% 
               
               
                 glucose-galactose-alpha-L- 
               
               
                 sorbopyranose-Inositol-D-allose 
               
               
                 3-hydroxyphenylacetate 
                 35 
                 0.9038 
                 0.7415 
                 1% 
               
               
                 Metabolite - 3004 
                 50 
                 0.9114 
                 0.7415 
                 2% 
               
               
                 noradrenaline 
                 50 
                 0.9121 
                 0.7415 
                 2% 
               
               
                 Metabolite - 2074 
                 35 
                 0.9154 
                 0.7415 
                 −2% 
               
               
                 Metabolite - 2686 
                 35 
                 0.9155 
                 0.7415 
                 −1% 
               
               
                 Metabolite - 3436 
                 35 
                 0.916 
                 0.7415 
                 −2% 
               
               
                 Metabolite - 4091-possible-gamma- 
                 35 
                 0.9173 
                 0.7415 
                 1% 
               
               
                 glutamyl-glutamic acid 
               
               
                 3-methoxy-L-tyrosine 
                 50 
                 0.9174 
                 0.7415 
                 0% 
               
               
                 7-8-dihydrofolic acid 
                 35 
                 0.9197 
                 0.7415 
                 −4% 
               
               
                 Metabolite - 4238 
                 35 
                 0.9224 
                 0.7415 
                 −2% 
               
               
                 glucarate 
                 50 
                 0.9243 
                 0.7415 
                 2% 
               
               
                 phosphate 
                 50 
                 0.9259 
                 0.7415 
                 1% 
               
               
                 Metabolite - 1979-Cl-adduct-of-C6H10O5 
                 35 
                 0.9351 
                 0.7426 
                 −1% 
               
               
                 Metabolite - 1335 
                 35 
                 0.9375 
                 0.7426 
                 −1% 
               
               
                 Metabolite - 3166 
                 35 
                 0.9387 
                 0.7426 
                 2% 
               
               
                 xanthine 
                 35 
                 0.9416 
                 0.7426 
                 −2% 
               
               
                 3-hydroxypropanoate 
                 50 
                 0.9424 
                 0.7426 
                 1% 
               
               
                 Metabolite - 4015 
                 50 
                 0.9455 
                 0.7426 
                 0% 
               
               
                 Metabolite - 3183-possible-gamma-L- 
                 35 
                 0.946 
                 0.7426 
                 −1% 
               
               
                 glutamyl-L-phenylalanine-or-aspartame 
               
               
                 Metabolite - 1111-possible- 
                 35 
                 0.9467 
                 0.7426 
                 −1% 
               
               
                 methylnitronitrosoguanidine-or-ethyl- 
               
               
                 thiocarbamoylacetate 
               
               
                 Metabolite - 1843 
                 35 
                 0.9471 
                 0.7426 
                 −1% 
               
               
                 Metabolite - 3615 
                 35 
                 0.9529 
                 0.7437 
                 −1% 
               
               
                 octopamine 
                 50 
                 0.9564 
                 0.7447 
                 1% 
               
               
                 Isobar-18-includes-D-fructose-1- 
                 35 
                 0.9652 
                 0.7498 
                 0% 
               
               
                 phosphate-beta-D-fructose-6-phosphate 
               
               
                 Metabolite - 3003 
                 50 
                 0.9736 
                 0.7546 
                 0% 
               
               
                 Metabolite - 5366 
                 50 
                 0.983 
                 0.757 
                 0% 
               
               
                 Metabolite - 4360 
                 50 
                 0.9831 
                 0.757 
                 −1% 
               
               
                 Metabolite - 3097 
                 50 
                 0.9839 
                 0.757 
                 −1% 
               
               
                 Metabolite - 1392 
                 35 
                 0.9857 
                 0.757 
                 1% 
               
               
                 Metabolite - 3129 
                 35 
                 0.9973 
                 0.7602 
                 0% 
               
               
                 Metabolite - 1133-possible-Na-adduct-of- 
                 35 
                 0.9981 
                 0.7602 
                 0% 
               
               
                 EDTA 
               
               
                 Metabolite - 3243 
                 35 
                 0.9986 
                 0.7602 
                 0% 
               
               
                 Metabolite - 1349 
                 35 
                 0.9989 
                 0.7602 
                 0% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
             
               
               
               
               
               
             
           
               
                 TABLE 5 
               
             
             
               
                   
               
               
                 Prostate Cancer Biomarkers from Urine from subjects with Prostate 
               
               
                 Cancer compared to Urine from Control subjects. 
               
             
          
           
               
                   
                   
                   
                   
                 % 
               
               
                 COMPOUND 
                 Library 
                 p-value 
                 q-value 
                 Change in PCA 
               
               
                   
               
             
          
           
               
                 Metabolite - 2974 
                 50 
                 0.0023 
                 0.1555 
                 −32% 
               
               
                 2-amino-butyrate 
                 50 
                 0.0035 
                 0.1555 
                 −27% 
               
               
                 guanidineacetic acid 
                 35 
                 0.0048 
                 0.1555 
                 −65% 
               
               
                 citrulline 
                 50 
                 0.006 
                 0.1555 
                 −43% 
               
               
                 Metabolite - 2752 
                 35 
                 0.0063 
                 0.1555 
                 −38% 
               
               
                 adenosine 
                 35 
                 0.0067 
                 0.1555 
                 −46% 
               
               
                 Metabolite - 2242 
                 35 
                 0.0068 
                 0.1555 
                 170% 
               
               
                 3-methoxy-4-hydroxyphenylacetate 
                 50 
                 0.0096 
                 0.1555 
                 −41% 
               
               
                 Metabolite - 4504 
                 50 
                 0.0118 
                 0.1555 
                 −36% 
               
               
                 N-acetyl-D-glucosamine 
                 50 
                 0.012 
                 0.1555 
                 −53% 
               
               
                 Metabolite - 2978 
                 50 
                 0.012 
                 0.1555 
                 −29% 
               
               
                 Metabolite - 1573 
                 35 
                 0.013 
                 0.1555 
                 −28% 
               
               
                 Metabolite - 2181 
                 35 
                 0.0134 
                 0.1555 
                 −34% 
               
               
                 Metabolite - 4522 
                 50 
                 0.0149 
                 0.1555 
                 −35% 
               
               
                 serine 
                 50 
                 0.016 
                 0.1555 
                 −38% 
               
               
                 methionine 
                 35 
                 0.0162 
                 0.1555 
                 −32% 
               
               
                 catechol 
                 35 
                 0.0163 
                 0.1555 
                 −60% 
               
               
                 Metabolite - 3215 
                 35 
                 0.0164 
                 0.1555 
                 −31% 
               
               
                 Metabolite - 4593 
                 50 
                 0.0167 
                 0.1555 
                 −36% 
               
               
                 Isobar-9-includes-sucrose-beta-D- 
                 35 
                 0.017 
                 0.1555 
                 −49% 
               
               
                 lactose-D-trehalose-D-cellobiose-D- 
               
               
                 Maltose-palatinose-melibiose-alpha-D- 
               
               
                 lactose 
               
               
                 Metabolite - 2567 
                 35 
                 0.0188 
                 0.1611 
                 −33% 
               
               
                 uracil 
                 50 
                 0.0194 
                 0.1611 
                 −36% 
               
               
                 Metabolite - 3020 
                 50 
                 0.0217 
                 0.1611 
                 −41% 
               
               
                 Metabolite - 3807 
                 35 
                 0.0225 
                 0.1611 
                 −25% 
               
               
                 arabinose 
                 50 
                 0.0227 
                 0.1611 
                 −47% 
               
               
                 histamine 
                 35 
                 0.0249 
                 0.1611 
                 −37% 
               
               
                 Metabolite - 3761 
                 35 
                 0.026 
                 0.1611 
                 −31% 
               
               
                 Metabolite - 3443 
                 35 
                 0.0262 
                 0.1611 
                 100% 
               
               
                 DL-homocysteine 
                 35 
                 0.0263 
                 0.1611 
                 −43% 
               
               
                 Metabolite - 2271 
                 35 
                 0.0264 
                 0.1611 
                 −47% 
               
               
                 Metabolite - 4503 
                 50 
                 0.0264 
                 0.1611 
                 −38% 
               
               
                 glycine 
                 50 
                 0.0284 
                 0.1641 
                 −37% 
               
               
                 Isobar-4-includes-Gluconic acid-DL- 
                 35 
                 0.0297 
                 0.1641 
                 −33% 
               
               
                 arabinose-D-ribose-L-xylose-DL-lyxose- 
               
               
                 D-xylulose 
               
               
                 adenosine-3-5-cyclic-monophosphate 
                 35 
                 0.0301 
                 0.1641 
                 −24% 
               
               
                 citric acid 
                 50 
                 0.0304 
                 0.1641 
                 −38% 
               
               
                 dopamine 
                 50 
                 0.0317 
                 0.1641 
                 −30% 
               
               
                 Metabolite - 1974 
                 35 
                 0.0347 
                 0.1641 
                 −42% 
               
               
                 N-acetylneuraminate 
                 50 
                 0.0348 
                 0.1641 
                 −32% 
               
               
                 Metabolite - 3381 
                 35 
                 0.0352 
                 0.1641 
                 −35% 
               
               
                 adenine 
                 50 
                 0.0359 
                 0.1641 
                 −37% 
               
               
                 Metabolite - 2051 
                 35 
                 0.0361 
                 0.1641 
                 −22% 
               
               
                 serotonin 
                 35 
                 0.0364 
                 0.1641 
                 −33% 
               
               
                 Metabolite - 4636 
                 50 
                 0.0396 
                 0.1641 
                 −44% 
               
               
                 Isobar-19-includes-D-saccharic acid-2- 
                 35 
                 0.0416 
                 0.1641 
                 −58% 
               
               
                 deoxy-D-galactose-2-deoxy-D-glucose- 
               
               
                 L-fucose-L-rhamnose 
               
               
                 L-allo-threonine 
                 50 
                 0.0421 
                 0.1641 
                 −31% 
               
               
                 Metabolite - 1349 
                 35 
                 0.0426 
                 0.1641 
                 −36% 
               
               
                 N-6-trimethyl-l-lysine 
                 35 
                 0.0433 
                 0.1641 
                 −38% 
               
               
                 Metabolite - 3370 
                 35 
                 0.0481 
                 0.1641 
                 −35% 
               
               
                 Metabolite - 3056 
                 35 
                 0.0489 
                 0.1641 
                 −29% 
               
               
                 Metabolite - 3803 
                 35 
                 0.049 
                 0.1641 
                 −41% 
               
               
                 1-methyladenosine 
                 35 
                 0.0501 
                 0.1641 
                 −34% 
               
               
                 N-tigloylglycine 
                 35 
                 0.0501 
                 0.1641 
                 −31% 
               
               
                 tyrosine 
                 50 
                 0.0503 
                 0.1641 
                 −31% 
               
               
                 threonine 
                 50 
                 0.0516 
                 0.1641 
                 −31% 
               
               
                 Metabolite - 3951 
                 35 
                 0.0518 
                 0.1641 
                 −25% 
               
               
                 carnosine 
                 35 
                 0.0542 
                 0.1641 
                 −37% 
               
               
                 xylitol 
                 35; 50 
                 0.055 
                 0.1641 
                 −35% 
               
               
                 caffeine 
                 35 
                 0.0555 
                 0.1641 
                 79% 
               
               
                 Metabolite - 2277 
                 35 
                 0.0558 
                 0.1641 
                 −28% 
               
               
                 Metabolite - 1979-Cl-adduct-of- 
                 35 
                 0.0565 
                 0.1641 
                 −45% 
               
               
                 C6H10O5 
               
               
                 heptanedioic acid 
                 35 
                 0.0573 
                 0.1641 
                 −28% 
               
               
                 orotic acid 
                 50 
                 0.0584 
                 0.1641 
                 −44% 
               
               
                 Metabolite - 1342-possible- 
                 35 
                 0.0596 
                 0.1641 
                 −29% 
               
               
                 phenylacetylglutamine-or-formyl-N- 
               
               
                 acetyl-5-methoxykynurenamine 
               
               
                 beta-hydroxyisovaleric acid 
                 50 
                 0.0598 
                 0.1641 
                 −34% 
               
               
                 Metabolite - 1911 
                 35 
                 0.0613 
                 0.1641 
                 −50% 
               
               
                 ornithine 
                 50 
                 0.0615 
                 0.1641 
                 −34% 
               
               
                 Metabolite - 4499 
                 50 
                 0.0619 
                 0.1641 
                 −36% 
               
               
                 Metabolite - 4519 
                 50 
                 0.0619 
                 0.1641 
                 −55% 
               
               
                 Metabolite - 2390 
                 35 
                 0.0635 
                 0.1641 
                 −43% 
               
               
                 Metabolite - 3329 
                 35 
                 0.064 
                 0.1641 
                 −59% 
               
               
                 7-8-dihydrofolic acid 
                 35 
                 0.0648 
                 0.1641 
                 −26% 
               
               
                 Metabolite - 4251 
                 50 
                 0.0652 
                 0.1641 
                 −40% 
               
               
                 Metabolite - 1655 
                 35 
                 0.0659 
                 0.1641 
                 −51% 
               
               
                 Metabolite - 3955 
                 35 
                 0.0663 
                 0.1641 
                 −43% 
               
               
                 N-acetyl-L-valine 
                 35 
                 0.0669 
                 0.1641 
                 −51% 
               
               
                 3-ureidopropionic acid 
                 35 
                 0.0672 
                 0.1641 
                 −49% 
               
               
                 erythrose-4-phosphate 
                 50 
                 0.0681 
                 0.1641 
                 −45% 
               
               
                 Metabolite - 3033 
                 50 
                 0.0691 
                 0.1641 
                 −35% 
               
               
                 gluconic acid 
                 50 
                 0.0697 
                 0.1641 
                 −46% 
               
               
                 succinate 
                 50 
                 0.0704 
                 0.1641 
                 −41% 
               
               
                 2-acetamido-1-amino-1-2-dideoxy-beta- 
                 50 
                 0.0705 
                 0.1641 
                 −36% 
               
               
                 D-glucopyranose 
               
               
                 fructose 
                 50 
                 0.072 
                 0.1641 
                 −43% 
               
               
                 Metabolite - 3327 
                 35 
                 0.0729 
                 0.1641 
                 −46% 
               
               
                 5-6-Dihydrothymine 
                 35 
                 0.0731 
                 0.1641 
                 −34% 
               
               
                 Metabolite - 3908 
                 35 
                 0.0744 
                 0.1641 
                 −39% 
               
               
                 Metabolite - 3305 
                 35 
                 0.0747 
                 0.1641 
                 −43% 
               
               
                 Metabolite - 4502 
                 50 
                 0.0748 
                 0.1641 
                 −5% 
               
               
                 phenylalanine 
                 35 
                 0.0753 
                 0.1641 
                 −25% 
               
               
                 Metabolite - 3055-possible-NH3-adduct- 
                 35 
                 0.0765 
                 0.1641 
                 46% 
               
               
                 of-hippuric acid 
               
               
                 pyrophosphate 
                 35; 50 
                 0.0783 
                 0.1641 
                 −53% 
               
               
                 Metabolite - 3183-possible-gamma-L- 
                 35 
                 0.079 
                 0.1641 
                 −37% 
               
               
                 glutamyl-L-phenylalanine-or-aspartame 
               
               
                 guanine 
                 35 
                 0.0803 
                 0.1641 
                 −30% 
               
               
                 Metabolite - 3970 
                 35 
                 0.0804 
                 0.1641 
                 −31% 
               
               
                 Metabolite - 3246-possible-Ala-GLy- 
                 35 
                 0.0816 
                 0.1641 
                 −38% 
               
               
                 glycyl-sarcosine-or-ureido-butyric acid 
               
               
                 5-6-Dimethylbenzimidazole 
                 50 
                 0.0818 
                 0.1641 
                 −47% 
               
               
                 urocanic acid 
                 35 
                 0.0821 
                 0.1641 
                 −35% 
               
               
                 Metabolite - 3813 
                 35 
                 0.083 
                 0.1641 
                 −32% 
               
               
                 Metabolite - 4523 
                 50 
                 0.0831 
                 0.1641 
                 −30% 
               
               
                 Metabolite - 2285 
                 35 
                 0.084 
                 0.1641 
                 −34% 
               
               
                 5-hydroxyindoleacetate 
                 50 
                 0.0847 
                 0.1641 
                 −35% 
               
               
                 Isobar-29-includes-R—S-hydroorotic 
                 35 
                 0.0847 
                 0.1641 
                 −81% 
               
               
                 acid-5-6-dihydroorotic acid 
               
               
                 valine 
                 50 
                 0.0849 
                 0.1641 
                 −23% 
               
               
                 leucine 
                 50 
                 0.0862 
                 0.1651 
                 −37% 
               
               
                 Metabolite - 4639 
                 50 
                 0.0905 
                 0.1703 
                 −52% 
               
               
                 4-hydroxy-3-methoxymandelate 
                 50 
                 0.0906 
                 0.1703 
                 −33% 
               
               
                 Metabolite - 1656 
                 35 
                 0.0927 
                 0.1726 
                 −52% 
               
               
                 Metabolite - 2781 
                 35 
                 0.0965 
                 0.1752 
                 −22% 
               
               
                 3-phospho-d-glycerate 
                 35 
                 0.0989 
                 0.1752 
                 −33% 
               
               
                 N-acetyl-L-leucine 
                 35 
                 0.099 
                 0.1752 
                 −33% 
               
               
                 Metabolite - 4505 
                 50 
                 0.0997 
                 0.1752 
                 −49% 
               
               
                 Metabolite - 4002 
                 50 
                 0.0999 
                 0.1752 
                 −35% 
               
               
                 Metabolite - 4112 
                 35 
                 0.1002 
                 0.1752 
                 −33% 
               
               
                 4-acetominophen-sulfate 
                 35 
                 0.1013 
                 0.1755 
                 −35% 
               
               
                 cellobiose 
                 50 
                 0.1027 
                 0.1765 
                 −48% 
               
               
                 Metabolite - 1829 
                 35 
                 0.1037 
                 0.1767 
                 −22% 
               
               
                 Metabolite - 3489 
                 35 
                 0.1062 
                 0.1794 
                 102% 
               
               
                 DL-beta-hydroxyphenylethylamine 
                 35 
                 0.1082 
                 0.1813 
                 −29% 
               
               
                 Metabolite - 4628 
                 50 
                 0.1098 
                 0.182 
                 −57% 
               
               
                 4-hydroxymandelate 
                 50 
                 0.1115 
                 0.182 
                 −39% 
               
               
                 5-oxoproline 
                 50 
                 0.1124 
                 0.182 
                 −29% 
               
               
                 4-acetamidobutyric acid 
                 35 
                 0.1142 
                 0.182 
                 −28% 
               
               
                 4-Guanidinobutanoic acid 
                 35 
                 0.1143 
                 0.182 
                 −28% 
               
               
                 Metabolite - 2546 
                 35 
                 0.1157 
                 0.182 
                 −23% 
               
               
                 histidine 
                 50 
                 0.1191 
                 0.182 
                 −38% 
               
               
                 cysteine 
                 50 
                 0.1196 
                 0.182 
                 −52% 
               
               
                 Metabolite - 4516 
                 50 
                 0.1197 
                 0.182 
                 −53% 
               
               
                 L-beta-imidazolelactic acid 
                 50; 35 
                 0.1201 
                 0.182 
                 −25% 
               
               
                 Metabolite - 2293-possible-O- 
                 35 
                 0.1215 
                 0.182 
                 −32% 
               
               
                 desmethylvenlafaxine-glucuronide 
               
               
                 Metabolite - 1383-possible-salicyluric- 
                 35 
                 0.1218 
                 0.182 
                 −52% 
               
               
                 glucuronide 
               
               
                 Metabolite - 4027 
                 50 
                 0.1224 
                 0.182 
                 −28% 
               
               
                 Metabolite - 2807 
                 35 
                 0.1228 
                 0.182 
                 −44% 
               
               
                 Metabolite - 3576 
                 35 
                 0.1229 
                 0.182 
                 −44% 
               
               
                 cis-aconitic acid 
                 50 
                 0.124 
                 0.182 
                 −43% 
               
               
                 Metabolite - 3322 
                 35 
                 0.1266 
                 0.182 
                 −39% 
               
               
                 N—N-dimethylarginine 
                 35 
                 0.1269 
                 0.182 
                 −23% 
               
               
                 Metabolite - 3828 
                 35 
                 0.1273 
                 0.182 
                 −32% 
               
               
                 noradrenaline 
                 50 
                 0.1276 
                 0.182 
                 −43% 
               
               
                 Metabolite - 4638 
                 50 
                 0.1281 
                 0.182 
                 −49% 
               
               
                 creatinine 
                 35 
                 0.1327 
                 0.1866 
                 −17% 
               
               
                 Metabolite - 4618 
                 50 
                 0.1343 
                 0.1868 
                 −32% 
               
               
                 Metabolite - 4629 
                 50 
                 0.1347 
                 0.1868 
                 −31% 
               
               
                 Metabolite - 3800 
                 35 
                 0.1366 
                 0.1881 
                 −40% 
               
               
                 3-hydroxybutanoic acid 
                 50 
                 0.1415 
                 0.1926 
                 92% 
               
               
                 Metabolite - 3817 
                 35 
                 0.1418 
                 0.1926 
                 −30% 
               
               
                 methylmalonic acid 
                 50 
                 0.143 
                 0.193 
                 −42% 
               
               
                 Metabolite - 4595 
                 50 
                 0.1443 
                 0.1932 
                 −23% 
               
               
                 Metabolite - 4637 
                 50 
                 0.1468 
                 0.1932 
                 −54% 
               
               
                 Metabolite - 3830 
                 35 
                 0.1474 
                 0.1932 
                 −40% 
               
               
                 Metabolite - 4624 
                 50 
                 0.1475 
                 0.1932 
                 −24% 
               
               
                 xanthine 
                 35 
                 0.148 
                 0.1932 
                 −43% 
               
               
                 Metabolite - 3805 
                 35 
                 0.1504 
                 0.195 
                 −26% 
               
               
                 Metabolite - 4635 
                 50 
                 0.1599 
                 0.1957 
                 −56% 
               
               
                 folic acid 
                 35 
                 0.1603 
                 0.1957 
                 −37% 
               
               
                 diaminopimelic acid 
                 50; 35 
                 0.1608 
                 0.1957 
                 −26% 
               
               
                 Metabolite - 2973 
                 50 
                 0.1618 
                 0.1957 
                 29% 
               
               
                 Metabolite - 3973 
                 35 
                 0.1629 
                 0.1957 
                 −65% 
               
               
                 Metabolite - 3605 
                 35 
                 0.163 
                 0.1957 
                 −44% 
               
               
                 N-formyl-L-methionine 
                 35 
                 0.1643 
                 0.1957 
                 −35% 
               
               
                 urea 
                 50 
                 0.1643 
                 0.1957 
                 −21% 
               
               
                 riboflavine 
                 35 
                 0.1654 
                 0.1957 
                 −73% 
               
               
                 Metabolite - 1289 
                 35 
                 0.1665 
                 0.1957 
                 −16% 
               
               
                 Metabolite - 3380 
                 35 
                 0.1674 
                 0.1957 
                 −29% 
               
               
                 Metabolite - 4611 
                 50 
                 0.1674 
                 0.1957 
                 −26% 
               
               
                 Metabolite - 4511 
                 50 
                 0.1685 
                 0.1957 
                 −38% 
               
               
                 (1′R-1′S)_biopterin 
                 35 
                 0.1687 
                 0.1957 
                 −25% 
               
               
                 1-methyladenine 
                 50 
                 0.1694 
                 0.1957 
                 −45% 
               
               
                 4-hydroxy-2-quinolinecarboxylic acid 
                 50 
                 0.17 
                 0.1957 
                 −41% 
               
               
                 Metabolite - 3994 
                 35 
                 0.1716 
                 0.1957 
                 −32% 
               
               
                 Metabolite - 2550 
                 35 
                 0.1717 
                 0.1957 
                 −44% 
               
               
                 Metabolite - 3898 
                 35 
                 0.1721 
                 0.1957 
                 −16% 
               
               
                 Metabolite - 3103 
                 50 
                 0.1723 
                 0.1957 
                 43% 
               
               
                 possible-L-homocysteine-thiolactone- 
                 50 
                 0.1735 
                 0.1959 
                 −30% 
               
               
                 identical-to-homocysteine 
               
               
                 Metabolite - 1122 
                 35 
                 0.1757 
                 0.1972 
                 −23% 
               
               
                 tryptophan 
                 50; 35 
                 0.1769 
                 0.1972 
                 −20% 
               
               
                 Metabolite - 1335 
                 35 
                 0.1775 
                 0.1972 
                 −23% 
               
               
                 Metabolite - 2557-possible- 
                 35 
                 0.1812 
                 0.2002 
                 −34% 
               
               
                 Pantoprazole-metabolite 
               
               
                 asparagine 
                 50 
                 0.1833 
                 0.2014 
                 −32% 
               
               
                 Metabolite - 3837 
                 35 
                 0.1862 
                 0.2025 
                 −33% 
               
               
                 Metabolite - 3659 
                 35 
                 0.1878 
                 0.2025 
                 −26% 
               
               
                 mannitol 
                 50 
                 0.1883 
                 0.2025 
                 −39% 
               
               
                 D-alanyl-D-alanine 
                 35 
                 0.1885 
                 0.2025 
                 −23% 
               
               
                 3-amino-isobutyrate 
                 50 
                 0.1894 
                 0.2025 
                 −39% 
               
               
                 Metabolite - 4498 
                 50 
                 0.1936 
                 0.2059 
                 −27% 
               
               
                 hypoxanthine 
                 35 
                 0.1978 
                 0.2093 
                 −36% 
               
               
                 Isobar-24-includes-L-arabitol-adonitol 
                 35 
                 0.2001 
                 0.2095 
                 −8% 
               
               
                 hydroxyacetic acid 
                 50 
                 0.2012 
                 0.2095 
                 −21% 
               
               
                 Metabolite - 1843 
                 35 
                 0.2013 
                 0.2095 
                 −18% 
               
               
                 Metabolite - 3216 
                 35 
                 0.2022 
                 0.2095 
                 −8% 
               
               
                 Metabolite - 2175 
                 35 
                 0.2045 
                 0.2108 
                 −49% 
               
               
                 alanine 
                 50 
                 0.2058 
                 0.211 
                 −27% 
               
               
                 Metabolite - 2366 
                 35 
                 0.2076 
                 0.2118 
                 40% 
               
               
                 Metabolite - 3873 
                 35 
                 0.2143 
                 0.2124 
                 −23% 
               
               
                 Metabolite - 4046 
                 50 
                 0.2165 
                 0.2124 
                 −73% 
               
               
                 Metabolite - 1455 
                 35 
                 0.2166 
                 0.2124 
                 −18% 
               
               
                 Metabolite - 3708 
                 35 
                 0.2167 
                 0.2124 
                 −63% 
               
               
                 Metabolite - 3843 
                 35 
                 0.217 
                 0.2124 
                 −30% 
               
               
                 Metabolite - 3886 
                 35 
                 0.2177 
                 0.2124 
                 −21% 
               
               
                 Metabolite - 2174 
                 35 
                 0.2178 
                 0.2124 
                 −23% 
               
               
                 4-8-dihydroxyquinoline-2-carboxylic 
                 50 
                 0.2182 
                 0.2124 
                 −31% 
               
               
                 acid 
               
               
                 Metabolite - 3387 
                 35 
                 0.2183 
                 0.2124 
                 −23% 
               
               
                 Metabolite - 4271 
                 50 
                 0.2193 
                 0.2124 
                 −30% 
               
               
                 tyramine 
                 50 
                 0.2204 
                 0.2124 
                 −42% 
               
               
                 Metabolite - 4496 
                 50 
                 0.2215 
                 0.2124 
                 −15% 
               
               
                 normetanephrine 
                 50 
                 0.2223 
                 0.2124 
                 −13% 
               
               
                 Metabolite - 1679 
                 35 
                 0.2229 
                 0.2124 
                 −22% 
               
               
                 trans-4-hydroxyproline 
                 35; 50 
                 0.2281 
                 0.2163 
                 −24% 
               
               
                 Metabolite - 2703 
                 35 
                 0.2307 
                 0.2174 
                 −14% 
               
               
                 Metabolite - 3169 
                 35 
                 0.2314 
                 0.2174 
                 −62% 
               
               
                 Metabolite - 4634 
                 50 
                 0.2337 
                 0.2185 
                 −28% 
               
               
                 Metabolite - 3221 
                 35 
                 0.2367 
                 0.2196 
                 −25% 
               
               
                 alpha-4-dihydroxybenzenepropanoic 
                 50 
                 0.237 
                 0.2196 
                 −48% 
               
               
                 acid 
               
               
                 uric acid 
                 35 
                 0.243 
                 0.2227 
                 −6% 
               
               
                 Metabolite - 3841 
                 35 
                 0.2435 
                 0.2227 
                 −32% 
               
               
                 Metabolite - 4500 
                 50 
                 0.2437 
                 0.2227 
                 −62% 
               
               
                 Metabolite - 3667 
                 35 
                 0.2468 
                 0.2245 
                 −20% 
               
               
                 Metabolite - 4495 
                 50 
                 0.2517 
                 0.228 
                 −22% 
               
               
                 Metabolite - 3706 
                 35 
                 0.2536 
                 0.2286 
                 −17% 
               
               
                 D-lyxose 
                 50 
                 0.2626 
                 0.2336 
                 −26% 
               
               
                 glutamine 
                 50 
                 0.2629 
                 0.2336 
                 −28% 
               
               
                 Metabolite - 3014 
                 50 
                 0.2637 
                 0.2336 
                 −21% 
               
               
                 Metabolite - 3802 
                 35 
                 0.2638 
                 0.2336 
                 −34% 
               
               
                 Metabolite - 2591 
                 35 
                 0.2717 
                 0.2375 
                 32% 
               
               
                 Metabolite - 3178-possible-NH3-adduct- 
                 35 
                 0.2724 
                 0.2375 
                 −28% 
               
               
                 of-isobar-42 
               
               
                 Metabolite - 2607 
                 35 
                 0.2727 
                 0.2375 
                 −38% 
               
               
                 L-kynurenine 
                 35 
                 0.2729 
                 0.2375 
                 −76% 
               
               
                 gamma-L-glutamyl-L-tyrosine 
                 35 
                 0.2752 
                 0.2385 
                 −23% 
               
               
                 Metabolite - 3832-possible-phenol- 
                 35 
                 0.2771 
                 0.2391 
                 66% 
               
               
                 sulfate 
               
               
                 hippuric acid 
                 35 
                 0.2825 
                 0.2427 
                 −21% 
               
               
                 4-hydroxyphenylacetate 
                 35; 50 
                 0.2898 
                 0.2469 
                 −24% 
               
               
                 Metabolite - 3108 
                 50 
                 0.2898 
                 0.2469 
                 −34% 
               
               
                 Metabolite - 3834 
                 35 
                 0.2916 
                 0.2473 
                 −33% 
               
               
                 allantoin 
                 35 
                 0.2933 
                 0.2478 
                 −19% 
               
               
                 Metabolite - 2118 
                 35 
                 0.2957 
                 0.2488 
                 −19% 
               
               
                 Metabolite - 3440 
                 35 
                 0.2986 
                 0.2501 
                 192% 
               
               
                 ascorbic acid 
                 50 
                 0.3011 
                 0.2502 
                 −70% 
               
               
                 Metabolite - 1498 
                 35 
                 0.3011 
                 0.2502 
                 −40% 
               
               
                 Metabolite - 4509 
                 50 
                 0.3032 
                 0.2508 
                 −38% 
               
               
                 Isobar-6-includes-valine-betaine 
                 35 
                 0.3058 
                 0.2519 
                 −16% 
               
               
                 Metabolite - 2150 
                 35 
                 0.312 
                 0.2556 
                 −24% 
               
               
                 Metabolite - 3911 
                 35 
                 0.3148 
                 0.2556 
                 −14% 
               
               
                 1-5-diaminopentane 
                 50 
                 0.3158 
                 0.2556 
                 −40% 
               
               
                 proline 
                 35; 50 
                 0.3161 
                 0.2556 
                 −29% 
               
               
                 salicyluric acid 
                 35 
                 0.3167 
                 0.2556 
                 −71% 
               
               
                 Metabolite - 4494 
                 50 
                 0.3178 
                 0.2556 
                 14% 
               
               
                 porphobilinogen 
                 35 
                 0.3208 
                 0.2569 
                 −20% 
               
               
                 Metabolite - 3804 
                 35 
                 0.3263 
                 0.2589 
                 −21% 
               
               
                 pantothenic acid 
                 35 
                 0.3273 
                 0.2589 
                 −36% 
               
               
                 Metabolite - 3099 
                 50 
                 0.3281 
                 0.2589 
                 −25% 
               
               
                 Metabolite - 3660 
                 35 
                 0.3284 
                 0.2589 
                 −39% 
               
               
                 Metabolite - 3090 
                 50 
                 0.3345 
                 0.2598 
                 −11% 
               
               
                 Metabolite - 4632 
                 50 
                 0.3356 
                 0.2598 
                 −45% 
               
               
                 Isobar-2-includes-3-amino-isobutyrate- 
                 35 
                 0.3373 
                 0.2598 
                 183% 
               
               
                 2-amino-butyrate-4-aminobutanoic acid- 
               
               
                 dimethylglycine-choline- 
               
               
                 Metabolite - 3309 
                 35 
                 0.3374 
                 0.2598 
                 −18% 
               
               
                 Metabolite - 1110 
                 35 
                 0.3379 
                 0.2598 
                 −17% 
               
               
                 Metabolite - 3493 
                 35 
                 0.3384 
                 0.2598 
                 −17% 
               
               
                 Metabolite - 3163-possible- 
                 35 
                 0.3387 
                 0.2598 
                 −15% 
               
               
                 methylcytidine-benserazide-or-Pyr-Gln- 
               
               
                 OH 
               
               
                 N-alpha-acetyl-L-ornithine- 
                 50 
                 0.345 
                 0.2637 
                 −16% 
               
               
                 Metabolite - 1465 
                 35 
                 0.3552 
                 0.2705 
                 −14% 
               
               
                 Metabolite - 1834 
                 35 
                 0.3614 
                 0.2729 
                 53% 
               
               
                 3-methyl-L-histidine 
                 35 
                 0.3622 
                 0.2729 
                 −14% 
               
               
                 carnitine 
                 35 
                 0.3625 
                 0.2729 
                 32% 
               
               
                 Metabolite - 1338 
                 35 
                 0.3638 
                 0.2729 
                 25% 
               
               
                 dulcitol 
                 50 
                 0.3732 
                 0.2789 
                 −36% 
               
               
                 glutamic acid 
                 50 
                 0.3771 
                 0.2808 
                 −15% 
               
               
                 Metabolite - 2259 
                 35 
                 0.3795 
                 0.2815 
                 −42% 
               
               
                 S-adenosyl-l-homocysteine 
                 35 
                 0.3841 
                 0.2839 
                 −19% 
               
               
                 D-allose 
                 50 
                 0.3895 
                 0.2858 
                 −21% 
               
               
                 Metabolite - 4234 
                 35 
                 0.3895 
                 0.2858 
                 −51% 
               
               
                 Metabolite - 3091 
                 50 
                 0.3975 
                 0.2906 
                 −27% 
               
               
                 2-deoxy-D-glucose 
                 50 
                 0.4016 
                 0.292 
                 −26% 
               
               
                 Metabolite - 3963 
                 35 
                 0.4038 
                 0.292 
                 −54% 
               
               
                 Metabolite - 2292 
                 35 
                 0.4038 
                 0.292 
                 23% 
               
               
                 isoleucine 
                 50 
                 0.4077 
                 0.2936 
                 −15% 
               
               
                 Metabolite - 2893-possible- 
                 35 
                 0.4115 
                 0.2936 
                 −21% 
               
               
                 demethylated-Rosiglitazone 
               
               
                 glucose-6-phosphate 
                 50 
                 0.4136 
                 0.2936 
                 189% 
               
               
                 2-keto-L-gulonic acid 
                 50 
                 0.4138 
                 0.2936 
                 194% 
               
               
                 Metabolite - 1496 
                 35 
                 0.4148 
                 0.2936 
                 −31% 
               
               
                 theobromine-theophylline 
                 35 
                 0.418 
                 0.2944 
                 41% 
               
               
                 Metabolite - 3131 
                 35 
                 0.42 
                 0.2944 
                 −19% 
               
               
                 Metabolite - 3085 
                 50 
                 0.4202 
                 0.2944 
                 38% 
               
               
                 Metabolite - 3893 
                 35 
                 0.4258 
                 0.2971 
                 −15% 
               
               
                 Metabolite - 2686 
                 35 
                 0.4273 
                 0.2971 
                 −15% 
               
               
                 Metabolite - 2386 
                 35 
                 0.4286 
                 0.2971 
                 −13% 
               
               
                 Metabolite - 2108 
                 35 
                 0.432 
                 0.2981 
                 55% 
               
               
                 Metabolite - 2249 
                 35 
                 0.4331 
                 0.2981 
                 −30% 
               
               
                 Metabolite - 3604 
                 35 
                 0.4379 
                 0.3004 
                 −16% 
               
               
                 Metabolite - 3543 
                 35 
                 0.4474 
                 0.3041 
                 −42% 
               
               
                 Metabolite - 3878 
                 35 
                 0.4474 
                 0.3041 
                 25% 
               
               
                 Metabolite - 4507 
                 50 
                 0.4492 
                 0.3041 
                 −21% 
               
               
                 Metabolite - 3771 
                 35 
                 0.4493 
                 0.3041 
                 −28% 
               
               
                 3-nitro-L-tyrosine 
                 50; 35 
                 0.4548 
                 0.3062 
                 −20% 
               
               
                 lactate 
                 50 
                 0.4554 
                 0.3062 
                 14% 
               
               
                 Metabolite - 3668 
                 35 
                 0.4624 
                 0.3084 
                 12% 
               
               
                 Metabolite - 2506 
                 35 
                 0.4645 
                 0.3084 
                 −18% 
               
               
                 Metabolite - 2254 
                 35 
                 0.4659 
                 0.3084 
                 69% 
               
               
                 Isobar-13-includes-5-keto-D-gluconic 
                 35 
                 0.4661 
                 0.3084 
                 −34% 
               
               
                 acid-2-keto-L-gulonic acid-D-glucuronic 
               
               
                 acid 
               
               
                 Metabolite - 3909 
                 35 
                 0.4663 
                 0.3084 
                 55% 
               
               
                 Metabolite - 1682 
                 35 
                 0.4794 
                 0.3142 
                 −16% 
               
               
                 dethiobiotin 
                 50; 35 
                 0.4799 
                 0.3142 
                 −39% 
               
               
                 alpha-L-sorbopyranose 
                 50 
                 0.482 
                 0.3142 
                 −29% 
               
               
                 beta-D-lactose 
                 50 
                 0.4838 
                 0.3142 
                 −21% 
               
               
                 Metabolite - 2329 
                 35 
                 0.4846 
                 0.3142 
                 −11% 
               
               
                 Metabolite - 4520 
                 50 
                 0.4866 
                 0.3145 
                 32% 
               
               
                 Metabolite - 1114 
                 35 
                 0.4884 
                 0.3147 
                 −21% 
               
               
                 malic acid 
                 35 
                 0.49 
                 0.3147 
                 −15% 
               
               
                 Metabolite - 4501 
                 50 
                 0.4979 
                 0.3188 
                 −19% 
               
               
                 Metabolite - 3436 
                 35 
                 0.5088 
                 0.3247 
                 −11% 
               
               
                 Metabolite - 1351 
                 35 
                 0.5117 
                 0.3255 
                 −21% 
               
               
                 Metabolite - 3806 
                 35 
                 0.5173 
                 0.3281 
                 −24% 
               
               
                 Metabolite - 2726 
                 35 
                 0.519 
                 0.3281 
                 −12% 
               
               
                 Metabolite - 4518 
                 50 
                 0.5282 
                 0.3329 
                 −32% 
               
               
                 Metabolite - 3409 
                 35 
                 0.5303 
                 0.3331 
                 −17% 
               
               
                 Metabolite - 4133 
                 50 
                 0.5446 
                 0.341 
                 −21% 
               
               
                 Metabolite - 3952 
                 35 
                 0.547 
                 0.3415 
                 −20% 
               
               
                 Metabolite - 3879 
                 35 
                 0.5531 
                 0.3442 
                 −27% 
               
               
                 Metabolite - 3113 
                 50 
                 0.5631 
                 0.3488 
                 17% 
               
               
                 Metabolite - 3433 
                 35 
                 0.5639 
                 0.3488 
                 −9% 
               
               
                 tartaric acid 
                 35 
                 0.5703 
                 0.3517 
                 −20% 
               
               
                 Metabolite - 2698 
                 35 
                 0.5772 
                 0.3549 
                 38% 
               
               
                 Metabolite - 2056 
                 35 
                 0.5849 
                 0.3582 
                 −8% 
               
               
                 Metabolite - 3670 
                 35 
                 0.5873 
                 0.3582 
                 −9% 
               
               
                 Metabolite - 3786 
                 35 
                 0.5899 
                 0.3582 
                 −14% 
               
               
                 Metabolite - 2853 
                 35 
                 0.5908 
                 0.3582 
                 −16% 
               
               
                 Metabolite - 3981 
                 35 
                 0.5931 
                 0.3582 
                 −21% 
               
               
                 Metabolite - 3564 
                 35 
                 0.5948 
                 0.3582 
                 −23% 
               
               
                 Metabolite - 3781-possible-Na-adduct- 
                 35 
                 0.5951 
                 0.3582 
                 −12% 
               
               
                 of-Isobar-21 
               
               
                 Metabolite - 1186 
                 35 
                 0.5992 
                 0.3585 
                 −11% 
               
               
                 2-isopropylmalic acid 
                 50 
                 0.5992 
                 0.3585 
                 37% 
               
               
                 Isobar-1-includes-mannose-fructose- 
                 35 
                 0.6073 
                 0.3623 
                 26% 
               
               
                 glucose-galactose-alpha-L- 
               
               
                 sorbopyranose-Inositol-D-allose 
               
               
                 Metabolite - 1101 
                 35 
                 0.6174 
                 0.3672 
                 −10% 
               
               
                 Metabolite - 4167 
                 35 
                 0.6297 
                 0.3734 
                 −10% 
               
               
                 Metabolite - 2005 
                 35 
                 0.6452 
                 0.3814 
                 −9% 
               
               
                 sn-Glycerol-3-phosphate 
                 50 
                 0.65 
                 0.3814 
                 −13% 
               
               
                 3-methylglutaric acid 
                 35 
                 0.6501 
                 0.3814 
                 9% 
               
               
                 Metabolite - 3992-possible-Cl-adduct- 
                 35 
                 0.6507 
                 0.3814 
                 −5% 
               
               
                 of-Formate-dimer 
               
               
                 mercaptopyruvate 
                 35 
                 0.6565 
                 0.383 
                 −12% 
               
               
                 homogentisate 
                 35 
                 0.6586 
                 0.383 
                 −9% 
               
               
                 azelaic acid 
                 35 
                 0.6592 
                 0.383 
                 18% 
               
               
                 Metabolite - 4510 
                 50 
                 0.6672 
                 0.3866 
                 −13% 
               
               
                 3-hydroxyphenylacetate 
                 35 
                 0.674 
                 0.3883 
                 −10% 
               
               
                 Metabolite - 3127 
                 35 
                 0.6771 
                 0.3883 
                 −9% 
               
               
                 phosphoenolpyruvate 
                 35 
                 0.6772 
                 0.3883 
                 −17% 
               
               
                 Metabolite - 3138 
                 35 
                 0.6779 
                 0.3883 
                 −10% 
               
               
                 agmatine 
                 35 
                 0.6825 
                 0.3898 
                 −15% 
               
               
                 Metabolite - 3402 
                 35 
                 0.6861 
                 0.3899 
                 −6% 
               
               
                 alpha-keto-glutarate 
                 35 
                 0.7074 
                 0.4 
                 −11% 
               
               
                 Metabolite - 4512 
                 50 
                 0.7083 
                 0.4 
                 −17% 
               
               
                 Metabolite - 2323 
                 35 
                 0.7136 
                 0.4012 
                 −9% 
               
               
                 Metabolite - 3701 
                 35 
                 0.7145 
                 0.4012 
                 −10% 
               
               
                 Metabolite - 3016 
                 50 
                 0.73 
                 0.4068 
                 4% 
               
               
                 Metabolite - 2272 
                 35 
                 0.7302 
                 0.4068 
                 −17% 
               
               
                 DL-pipecolic acid 
                 35 
                 0.7319 
                 0.4068 
                 −12% 
               
               
                 Metabolite - 4633 
                 50 
                 0.7325 
                 0.4068 
                 −8% 
               
               
                 niacinamide 
                 35 
                 0.7378 
                 0.4086 
                 8% 
               
               
                 Metabolite - 3123 
                 35 
                 0.7434 
                 0.41 
                 −8% 
               
               
                 galactose 
                 50 
                 0.7512 
                 0.41 
                 −13% 
               
               
                 pyridoxamine-phosphate 
                 35 
                 0.752 
                 0.41 
                 5% 
               
               
                 Metabolite - 3101 
                 50 
                 0.7539 
                 0.41 
                 −7% 
               
               
                 o-phosphoethanolamine 
                 50 
                 0.756 
                 0.41 
                 −8% 
               
               
                 Metabolite - 3516 
                 35 
                 0.7584 
                 0.41 
                 −7% 
               
               
                 DL-indole-3-lactic acid 
                 50; 35 
                 0.76 
                 0.41 
                 11% 
               
               
                 Metabolite - 1126 
                 35 
                 0.7615 
                 0.41 
                 −9% 
               
               
                 Metabolite - 1981 
                 35 
                 0.7617 
                 0.41 
                 −6% 
               
               
                 Metabolite - 3986 
                 35 
                 0.7628 
                 0.41 
                 −8% 
               
               
                 Metabolite - 4598 
                 50 
                 0.7687 
                 0.4121 
                 −7% 
               
               
                 Metabolite - 4514 
                 50 
                 0.775 
                 0.4127 
                 9% 
               
               
                 Metabolite - 3507 
                 35 
                 0.7759 
                 0.4127 
                 −7% 
               
               
                 Metabolite - 1216 
                 35 
                 0.776 
                 0.4127 
                 4% 
               
               
                 Metabolite - 3053 
                 35 
                 0.788 
                 0.4172 
                 −12% 
               
               
                 L-rhamnose 
                 50 
                 0.7886 
                 0.4172 
                 5% 
               
               
                 Metabolite - 2389 
                 35 
                 0.7912 
                 0.4175 
                 6% 
               
               
                 Metabolite - 1368 
                 35 
                 0.7964 
                 0.4191 
                 −11% 
               
               
                 alphahydroxybenzeneacetic acid 
                 35 
                 0.7995 
                 0.4196 
                 −4% 
               
               
                 benzoic acid 
                 50; 35 
                 0.809 
                 0.4235 
                 6% 
               
               
                 N-acetyl-L-alanine 
                 35 
                 0.8203 
                 0.4259 
                 −4% 
               
               
                 Metabolite - 4517 
                 50 
                 0.8203 
                 0.4259 
                 −6% 
               
               
                 Metabolite - 4092 
                 35 
                 0.8218 
                 0.4259 
                 −6% 
               
               
                 Metabolite - 3977 
                 35 
                 0.8221 
                 0.4259 
                 −8% 
               
               
                 Isobar-38-includes-N-acetyl-L- 
                 35 
                 0.8281 
                 0.428 
                 4% 
               
               
                 methionine-5-hydroxy-1H-indole-3- 
               
               
                 acetic acid 
               
               
                 Metabolite - 2706 
                 35 
                 0.8316 
                 0.4284 
                 6% 
               
               
                 Metabolite - 3311-possible-Zolpidem-in- 
                 35 
                 0.8367 
                 0.4284 
                 7% 
               
               
                 humans- 
               
               
                 Metabolite - 4010 
                 50 
                 0.8374 
                 0.4284 
                 −6% 
               
               
                 Metabolite - 3773 
                 35 
                 0.8375 
                 0.4284 
                 −5% 
               
               
                 Metabolite - 2897 
                 35 
                 0.847 
                 0.4322 
                 5% 
               
               
                 Metabolite - 3364 
                 35 
                 0.8537 
                 0.434 
                 5% 
               
               
                 Metabolite - 3231 
                 35 
                 0.8549 
                 0.434 
                 −4% 
               
               
                 Metabolite - 3957 
                 35 
                 0.8591 
                 0.435 
                 −3% 
               
               
                 Metabolite - 2269- 
                 35 
                 0.8619 
                 0.4353 
                 −3% 
               
               
                 Metabolite - 3754 
                 35 
                 0.873 
                 0.4398 
                 5% 
               
               
                 Metabolite - 2387 
                 35 
                 0.8782 
                 0.4414 
                 −5% 
               
               
                 Metabolite - 3377 
                 35 
                 0.8819 
                 0.4421 
                 −6% 
               
               
                 Metabolite - 2319 
                 35 
                 0.8913 
                 0.445 
                 −3% 
               
               
                 suberic acid 
                 35 
                 0.8921 
                 0.445 
                 3% 
               
               
                 oxalacetic acid 
                 35 
                 0.8946 
                 0.4451 
                 −2% 
               
               
                 Metabolite - 3876 
                 35 
                 0.8969 
                 0.4451 
                 −6% 
               
               
                 Metabolite - 2348 
                 35 
                 0.8988 
                 0.4451 
                 −4% 
               
               
                 Metabolite - 1839 
                 35 
                 0.9015 
                 0.4453 
                 5% 
               
               
                 Metabolite - 1113-possible- 
                 35 
                 0.9057 
                 0.4462 
                 −4% 
               
               
                 acetylcarnitine-or-isopentyl-adenine 
               
               
                 3-methyl-2-oxovaleric acid 
                 35 
                 0.9096 
                 0.4469 
                 −4% 
               
               
                 melibiose 
                 50 
                 0.9114 
                 0.4469 
                 4% 
               
               
                 Metabolite - 1364 
                 35 
                 0.9316 
                 0.4557 
                 3% 
               
               
                 Metabolite - 4524 
                 50 
                 0.9364 
                 0.4569 
                 4% 
               
               
                 thymidine 
                 35 
                 0.9412 
                 0.4581 
                 2% 
               
               
                 Metabolite - 3755 
                 35 
                 0.9473 
                 0.46 
                 −1% 
               
               
                 Metabolite - 3855 
                 35 
                 0.9504 
                 0.4604 
                 −1% 
               
               
                 Metabolite - 3058 
                 50 
                 0.966 
                 0.4638 
                 2% 
               
               
                 Metabolite - 1116 
                 35 
                 0.9663 
                 0.4638 
                 −1% 
               
               
                 Metabolite - 3847 
                 35 
                 0.9693 
                 0.4638 
                 −1% 
               
               
                 Metabolite - 3313 
                 35 
                 0.9709 
                 0.4638 
                 −1% 
               
               
                 5-s-methyl-5-thioadenosine 
                 35 
                 0.9714 
                 0.4638 
                 1% 
               
               
                 Metabolite - 3887 
                 35 
                 0.9799 
                 0.4668 
                 −1% 
               
               
                 Metabolite - 3824 
                 35 
                 0.9839 
                 0.4676 
                 0% 
               
               
                 Metabolite - 3457 
                 35 
                 0.9863 
                 0.4676 
                 −1% 
               
               
                 Metabolite - 1283 
                 35 
                 0.9995 
                 0.4728 
                 0% 
               
               
                   
               
             
          
         
       
     
     Example 3 
     Distinguish Lower Grade from Higher Grade/Metastatic Prostate Cancer in Subjects Using Plasma 
     Biomarkers were discovered by (1) analyzing plasma samples from different groups of human subjects to determine the levels of metabolites in the samples and then (2) statistically analyzing the results to determine those metabolites that were differentially present in the two groups. 
     The plasma samples used for the analysis were from 53 control individuals with negative biopsies for prostate cancer, 43 individuals with lower grade prostate cancer (i.e. Gleason Score major=3) and 15 individuals with aggressive, higher grade prostate cancer (i.e. Gleason Score major=4+). After the levels of metabolites were determined, the data was analyzed using univariate T-tests (i.e., Welch&#39;s T-test). 
     T-tests were used to determine differences in the mean levels of metabolites between two populations (i.e., Lower Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Control, Metastatic/Higher Grade Prostate cancer vs. Lower Grade Prostate cancer). 
     Biomarkers: 
     As listed below in Table 6, biomarkers were discovered that were differentially present between plasma samples from subjects with lower grade prostate cancer and plasma samples from Control subjects with negative prostate biopsies (i.e. not diagnosed with prostate cancer). Table 7 lists biomarkers that were discovered that were differentially present between plasma samples from subjects with metastatic/high grade prostate cancer and plasma samples from Control subjects with biopsy negative prostates (i.e. not diagnosed with prostate cancer). Table 8 lists biomarkers that were discovered that were differentially present between plasma samples from subjects with metastatic/high grade prostate cancer and plasma from subjects with lower grade prostate cancer. 
     Tables 6-8 include, for each listed biomarker, the p-value and the q-value determined in the statistical analysis of the data concerning the biomarkers and an indication of the percentage difference in the lower grade prostate cancer mean level as compared to the control mean level (Table 6), the metastatic/high grade prostate cancer mean level as compared to the control mean level (Table 7), and the metastatic/high grade prostate cancer mean level as compared to the lower grade prostate cancer mean level (Table 8). The term “Isobar” as used in the tables indicates the compounds that could not be distinguished from each other on the analytical platform used in the analysis (i.e., the compounds in an isobar elute at nearly the same time and have similar (and sometimes exactly the same) quant ions, and thus cannot be distinguished). Library indicates the chemical library that was used to identify the compounds. The number 50 refers to the GC library and the number 35 refers to the LC library. 
     Biomarkers were discovered by (1) analyzing plasma samples from different groups of human subjects to determine the levels of metabolites in the samples and then (2) statistically analyzing the results to determine those metabolites that were differentially present in the two groups. 
     The plasma samples used for the analysis were from 53 control individuals with negative biopsies for prostate cancer, 43 individuals with lower grade prostate cancer (i.e. Gleason Score major=3) and 15 individuals with aggressive, high grade prostate cancer (i.e. Gleason Score major=4+). After the levels of metabolites were determined, the data was analyzed using univariate T-tests (i.e., Welch&#39;s T-test). 
     T-tests were used to determine differences in the mean levels of metabolites between two populations (i.e., Lower Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Lower Grade Prostate cancer). 
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 6 
               
             
             
               
                   
               
               
                 Plasma Metabolite Biomarkers to distinguish Non-cancer vs. Lower Grade PCA 
               
             
          
           
               
                   
                   
                   
                   
                   
                 % 
               
               
                   
                   
                   
                   
                   
                 Change 
               
               
                 COMP_ID 
                 COMPOUND 
                 LIB_ID 
                 pvalue 
                 qvalue 
                 in PCA 
               
               
                   
               
             
          
           
               
                 53 
                 glutamine 
                 50 
                 0.9855 
                 0.9993 
                 −1%  
               
               
                 54 
                 tryptophan 
                 50 
                 0.6455 
                 0.9851 
                 3% 
               
               
                 57 
                 glutamic acid 
                 50 
                 0.5953 
                 0.9851 
                 −6%  
               
               
                 59 
                 histidine 
                 50 
                 0.4258 
                 0.9478 
                 −9%  
               
               
                 60 
                 leucine 
                 50 
                 0.2512 
                 0.9478 
                 8% 
               
               
                 63 
                 cholesterol 
                 50 
                 0.8251 
                 0.9851 
                 −1%  
               
               
                 64 
                 phenylalanine 
                 35 
                 0.61 
                 0.9851 
                 −2%  
               
               
                 513 
                 creatinine 
                 35 
                 0.0047 
                 0.5749 
                 −10%  
               
               
                 527 
                 lactate 
                 50 
                 0.6496 
                 0.9851 
                 −1%  
               
               
                 528 
                 alpha - keto-glutarate 
                 35 
                 0.0081 
                 0.5749 
                 −40%  
               
               
                 541 
                 4-hydroxyphenylacetate 
                 35 
                 0.2553 
                 0.9478 
                 −5%  
               
               
                 542 
                 3-hydroxybutanoic acid 
                 50 
                 0.748 
                 0.9851 
                 11%  
               
               
                 569 
                 caffeine 
                 35 
                 0.0542 
                 0.7407 
                 61%  
               
               
                 577 
                 fructose 
                 50 
                 0.2415 
                 0.9478 
                 −26%  
               
               
                 581 
                 glucose 
                 50 
                 0.254 
                 0.9478 
                 −4%  
               
               
                 584 
                 mannose 
                 50 
                 0.9209 
                 0.9993 
                 1% 
               
               
                 594 
                 niacinamide 
                 35 
                 0.7471 
                 0.9851 
                 10%  
               
               
                 597 
                 phosphoenolpyruvate 
                 35 
                 0.5253 
                 0.9851 
                 −6%  
               
               
                 1105 
                 linoleic acid 
                 50 
                 0.6374 
                 0.9851 
                 3% 
               
               
                 1107 
                 allantoin 
                 50 
                 0.6861 
                 0.9851 
                 −8%  
               
               
                 1110 
                 arachidonic acid 
                 50 
                 0.4338 
                 0.9478 
                 −6%  
               
               
                 1121 
                 heptadecanoic acid 
                 50 
                 0.0432 
                 0.7407 
                 12%  
               
               
                 1123 
                 inosine 
                 35 
                 0.8138 
                 0.9851 
                 8% 
               
               
                 1125 
                 isoleucine 
                 50 
                 0.2856 
                 0.9478 
                 7% 
               
               
                 1126 
                 alanine 
                 50 
                 0.8973 
                 0.9993 
                 −1%  
               
               
                 1284 
                 threonine 
                 50 
                 0.9044 
                 0.9993 
                 −1%  
               
               
                 1299 
                 tyrosine 
                 50 
                 0.2074 
                 0.9478 
                 8% 
               
               
                 1302 
                 methionine 
                 35 
                 0.9843 
                 0.9993 
                 0% 
               
               
                 1303 
                 malic acid 
                 35 
                 0.5347 
                 0.9851 
                 −9%  
               
               
                 1336 
                 n-hexadecanoic acid 
                 50 
                 0.4029 
                 0.9478 
                 5% 
               
               
                 1358 
                 octadecanoic acid 
                 50 
                 0.05 
                 0.7407 
                 7% 
               
               
                 1365 
                 tetradecanoic acid 
                 50 
                 0.4504 
                 0.9478 
                 6% 
               
               
                 1366 
                 trans-4-hydroxyproline 
                 50 
                 0.8095 
                 0.9851 
                 1% 
               
               
                 1413 
                 3-hydroxyphenylacetate 
                 35 
                 0.4804 
                 0.9659 
                 −3%  
               
               
                 1414 
                 3-phospho-d-glycerate 
                 35 
                 0.9448 
                 0.9993 
                 −1%  
               
               
                 1415 
                 4-amino-5-methyl-2-1H- 
                 35 
                 0.6722 
                 0.9851 
                 3% 
               
               
                   
                 pyrimidinone 
               
               
                 1431 
                 (p-Hydroxyphenyl)lactic acid 
                 50 
                 0.598 
                 0.9851 
                 6% 
               
               
                 1432 
                 alphahydroxybenzeneacetic 
                 35 
                 0.8582 
                 0.9851 
                 −2%  
               
               
                   
                 acid 
               
               
                 1437 
                 succinate 
                 50 
                 0.6649 
                 0.9851 
                 −2%  
               
               
                 1444 
                 DL-pipecolic acid 
                 35 
                 0.3051 
                 0.9478 
                 −10%  
               
               
                 1480 
                 guanidineacetic acid 
                 35 
                 0.3889 
                 0.9478 
                 7% 
               
               
                 1493 
                 ornithine 
                 50 
                 0.9114 
                 0.9993 
                 1% 
               
               
                 1494 
                 5-oxoproline 
                 50 
                 0.5882 
                 0.9851 
                 4% 
               
               
                 1498 
                 N-6-trimethyl-1-lysine 
                 35 
                 0.2178 
                 0.9478 
                 −11%  
               
               
                 1507 
                 palmitoleic acid 
                 50 
                 0.5998 
                 0.9851 
                 8% 
               
               
                 1508 
                 pantothenic acid 
                 35 
                 0.4151 
                 0.9478 
                 20%  
               
               
                 1519 
                 sucrose 
                 50 
                 0.6854 
                 0.9851 
                 6% 
               
               
                 1557 
                 3-methylglutaric acid 
                 35 
                 0.1656 
                 0.9478 
                 −9%  
               
               
                 1561 
                 alpha - tocopherol 
                 50 
                 0.0145 
                 0.6753 
                 −50%  
               
               
                 1564 
                 citric acid 
                 50 
                 0.6977 
                 0.9851 
                 2% 
               
               
                 1570 
                 oleic acid 
                 50 
                 0.8649 
                 0.9851 
                 −2%  
               
               
                 1572 
                 glyceric acid 
                 50 
                 0.7217 
                 0.9851 
                 2% 
               
               
                 1574 
                 histamine 
                 35 
                 0.5568 
                 0.9851 
                 8% 
               
               
                 1584 
                 methyl-indole-3-acetate 
                 35 
                 0.9677 
                 0.9993 
                 0% 
               
               
                 1587 
                 N-acetyl-L-leucine 
                 35 
                 0.3101 
                 0.9478 
                 31%  
               
               
                 1591 
                 N-acetyl-L-valine 
                 35 
                 0.0094 
                 0.5749 
                 20%  
               
               
                 1604 
                 uric acid 
                 35 
                 0.9975 
                 0.9993 
                 0% 
               
               
                 1643 
                 fumaric acid 
                 50 
                 0.5347 
                 0.9851 
                 −3%  
               
               
                 1645 
                 n-dodecanoate 
                 50 
                 0.7836 
                 0.9851 
                 3% 
               
               
                 1648 
                 serine 
                 50 
                 0.2503 
                 0.9478 
                 8% 
               
               
                 1649 
                 valine 
                 50 
                 0.3429 
                 0.9478 
                 7% 
               
               
                 1670 
                 urea 
                 50 
                 0.5816 
                 0.9851 
                 4% 
               
               
                 1708 
                 7-8-dihydrofolic acid 
                 35 
                 0.3763 
                 0.9478 
                 30%  
               
               
                 1898 
                 proline 
                 50 
                 0.6963 
                 0.9851 
                 −3%  
               
               
                 2078 
                 pyrophosphate 
                 35 
                 0.97 
                 0.9993 
                 0% 
               
               
                 2092 
                 catechol 
                 35 
                 0.9928 
                 0.9993 
                 0% 
               
               
                 2132 
                 citrulline 
                 50 
                 0.7476 
                 0.9851 
                 −3%  
               
               
                 2730 
                 gamma - L-glutamyl-L- 
                 35 
                 0.8715 
                 0.9852 
                 −3%  
               
               
                   
                 glutamine 
               
               
                 2734 
                 gamma - L-glutamyl-L- 
                 35 
                 0.2947 
                 0.9478 
                 6% 
               
               
                   
                 tyrosine 
               
               
                 2832 
                 adenosine-5-monophosphate 
                 35 
                 0.661 
                 0.9851 
                 −4%  
               
               
                 2848 
                 guanosine-5-diphosphate 
                 35 
                 0.9286 
                 0.9993 
                 1% 
               
               
                 3127 
                 hypoxanthine 
                 35 
                 0.6226 
                 0.9851 
                 −6%  
               
               
                 3138 
                 pyridoxamine-phosphate 
                 35 
                 0.1559 
                 0.9478 
                 16%  
               
               
                 3147 
                 xanthine 
                 35 
                 0.4283 
                 0.9478 
                 −10%  
               
               
                 4966 
                 xylitol 
                 35 
                 0.6274 
                 0.9851 
                 5% 
               
               
                 5280 
                 biliverdin 
                 35 
                 0.2685 
                 0.9478 
                 33%  
               
               
                 5331 
                 pyridoxal-phosphate 
                 35 
                 0.2348 
                 0.9478 
                 −5%  
               
               
                 5618 
                 Metabolite - 1085-possible- 
                 35 
                 0.4282 
                 0.9478 
                 4% 
               
               
                   
                 isolobinine-or-4-aminoestra - 
               
               
                   
                 1-3-5-10-triene-3-17beta - diol 
               
               
                 5628 
                 Metabolite - 1086 
                 35 
                 0.8863 
                 0.9931 
                 −2%  
               
               
                 5669 
                 Metabolite - 1104 
                 35 
                 0.7565 
                 0.9851 
                 −1%  
               
               
                 5687 
                 Metabolite - 1110 
                 35 
                 0.8421 
                 0.9851 
                 5% 
               
               
                 5689 
                 Metabolite - 1111-possible- 
                 35 
                 0.1327 
                 0.9478 
                 11%  
               
               
                   
                 methylnitronitrosoguanidine- 
               
               
                   
                 or-ethyl-thiocarbamoylacetate 
               
               
                 5697 
                 acetylcarnitine- 
                 35 
                 0.8273 
                 0.9851 
                 −2%  
               
               
                 5717 
                 Metabolite - 1121 
                 35 
                 0.2772 
                 0.9478 
                 10%  
               
               
                 5733 
                 Metabolite - 1127 
                 35 
                 0.0093 
                 0.5749 
                 −18%  
               
               
                 5765 
                 Metabolite - 1142-possible-5- 
                 35 
                 0.7839 
                 0.9851 
                 9% 
               
               
                   
                 hydroxypentanoate-or-beta - 
               
               
                   
                 hydroxyisovaleric acid 
               
               
                 5788 
                 Metabolite - 1183 
                 35 
                 0.3488 
                 0.9478 
                 145%  
               
               
                 5792 
                 Metabolite - 1185 
                 35 
                 0.001 
                 0.3826 
                 35%  
               
               
                 5800 
                 Metabolite - 1188 
                 35 
                 0.0412 
                 0.7407 
                 36%  
               
               
                 6112 
                 Metabolite - 1203-HXGXX - 
                 35 
                 0.3191 
                 0.9478 
                 53%  
               
               
                   
                 in-MTRX 
               
               
                 6130 
                 Metabolite - 1208 
                 35 
                 0.7504 
                 0.9851 
                 7% 
               
               
                 6136 
                 Metabolite - 1211-possible- 
                 35 
                 0.0416 
                 0.7407 
                 287%  
               
               
                   
                 IHWESASLLR- 
               
               
                 6144 
                 Metabolite - 1215 
                 35 
                 0.9559 
                 0.9993 
                 2% 
               
               
                 6147 
                 Metabolite - 1216 
                 35 
                 0.6032 
                 0.9851 
                 8% 
               
               
                 6155 
                 Metabolite - 1220 
                 35 
                 0.8003 
                 0.9851 
                 3% 
               
               
                 6171 
                 Metabolite - 1244 
                 35 
                 0.3509 
                 0.9478 
                 11%  
               
               
                 6266 
                 Metabolite - 1286 
                 35 
                 0.3935 
                 0.9478 
                 5% 
               
               
                 6278 
                 Metabolite - 1289 
                 35 
                 0.1436 
                 0.9478 
                 −16%  
               
               
                 6362 
                 Metabolite - 1323-possible-p- 
                 35 
                 0.3987 
                 0.9478 
                 17%  
               
               
                   
                 cresol-sulfate 
               
               
                 6398 
                 Metabolite - 1335 
                 35 
                 0.9275 
                 0.9993 
                 −1%  
               
               
                 6413 
                 Metabolite - 1342-possible- 
                 35 
                 0.3835 
                 0.9478 
                 16%  
               
               
                   
                 phenylacetylglutamine-or- 
               
               
                   
                 formyl-N-acetyl-5- 
               
               
                   
                 methoxykynurenamine 
               
               
                 6437 
                 Metabolite - 1349-possible-N- 
                 35 
                 0.9654 
                 0.9993 
                 1% 
               
               
                   
                 acetyl-8-O-methyl-Neuraminic 
               
               
                   
                 acid 
               
               
                 6443 
                 Metabolite - 1351 
                 35 
                 0.9312 
                 0.9993 
                 −1%  
               
               
                 6537 
                 Metabolite - 1389-possible- 
                 35 
                 0.3189 
                 0.9478 
                 308%  
               
               
                   
                 gemfibrozil-glucuronide- 
               
               
                 6549 
                 Metabolite - 1392 
                 35 
                 0.4102 
                 0.9478 
                 12%  
               
               
                 6787 
                 Metabolite - 1465 
                 35 
                 0.7835 
                 0.9851 
                 5% 
               
               
                 6852 
                 Metabolite - 1498 
                 35 
                 0.1492 
                 0.9478 
                 −14%  
               
               
                 6987 
                 Metabolite - 1573 
                 35 
                 0.8168 
                 0.9851 
                 −2%  
               
               
                 7029 
                 Metabolite - 1597 
                 35 
                 0.0206 
                 0.7407 
                 10%  
               
               
                 7081 
                 Metabolite - 1609 
                 35 
                 0.3186 
                 0.9478 
                 8% 
               
               
                 7177 
                 Metabolite - 1656 
                 35 
                 0.8442 
                 0.9851 
                 2% 
               
               
                 7359 
                 n-acetyl-L-aspartic acid 
                 35 
                 0.7069 
                 0.9851 
                 −2%  
               
               
                 7446 
                 p-hydroxybenzaldehyde 
                 35 
                 0.3568 
                 0.9478 
                 −6%  
               
               
                 7595 
                 Metabolite - 1817 
                 35 
                 0.6472 
                 0.9851 
                 3% 
               
               
                 7639 
                 oxalic acid 
                 35 
                 0.7835 
                 0.9851 
                 2% 
               
               
                 7644 
                 Metabolite - 1831-possible-Cl- 
                 35 
                 0.2483 
                 0.9478 
                 −29%  
               
               
                   
                 adduct-of-citrulline 
               
               
                 7650 
                 Metabolite - 1834 
                 35 
                 0.6754 
                 0.9851 
                 −8%  
               
               
                 7652 
                 Metabolite - 1835 
                 35 
                 0.031 
                 0.7407 
                 25%  
               
               
                 7654 
                 Metabolite - 1836 
                 35 
                 0.7242 
                 0.9851 
                 −3%  
               
               
                 7660 
                 Metabolite - 1839 
                 35 
                 0.8404 
                 0.9851 
                 −4%  
               
               
                 7672 
                 Metabolite - 1843 
                 35 
                 0.7507 
                 0.9851 
                 3% 
               
               
                 7933 
                 Metabolite - 1911 
                 35 
                 0.0739 
                 0.7639 
                 48%  
               
               
                 7935 
                 paraxanthine 
                 35 
                 0.1117 
                 0.9478 
                 38%  
               
               
                 7941 
                 Metabolite - 1914 
                 35 
                 0.8081 
                 0.9851 
                 6% 
               
               
                 7944 
                 Metabolite - 1915 
                 35 
                 0.3455 
                 0.9478 
                 55%  
               
               
                 7957 
                 trans-2-3-4- 
                 35 
                 0.8125 
                 0.9851 
                 5% 
               
               
                   
                 trimethoxycinnamic acid 
               
               
                 8091 
                 glycocholic acid 
                 35 
                 0.2546 
                 0.9478 
                 30%  
               
               
                 8176 
                 Metabolite - 1974 
                 35 
                 0.4143 
                 0.9478 
                 10%  
               
               
                 8189 
                 Metabolite - 1977 
                 35 
                 0.8558 
                 0.9851 
                 2% 
               
               
                 8196 
                 Metabolite - 1979-Cl-adduct- 
                 35 
                 0.5336 
                 0.9851 
                 −5%  
               
               
                   
                 of-isobar-19 
               
               
                 8217 
                 Metabolite - 1983 
                 35 
                 0.1187 
                 0.9478 
                 410%  
               
               
                 8300 
                 Metabolite - 1988 
                 35 
                 0.1698 
                 0.9478 
                 −14%  
               
               
                 8336 
                 Metabolite - 2005 
                 35 
                 0.8806 
                 0.9897 
                 −2%  
               
               
                 8404 
                 Metabolite - 2027 
                 35 
                 0.6346 
                 0.9851 
                 −4%  
               
               
                 8649 
                 Metabolite - 2053 
                 35 
                 0.2084 
                 0.9478 
                 17%  
               
               
                 8669 
                 Metabolite - 2055 
                 35 
                 0.9233 
                 0.9993 
                 1% 
               
               
                 8677 
                 Metabolite - 2056 
                 35 
                 0.5835 
                 0.9851 
                 6% 
               
               
                 8796 
                 Metabolite - 2074 
                 35 
                 0.8013 
                 0.9851 
                 −2%  
               
               
                 8959 
                 Metabolite - 2100 
                 35 
                 0.4481 
                 0.9478 
                 5% 
               
               
                 9007 
                 Metabolite - 2108 
                 35 
                 0.9789 
                 0.9993 
                 0% 
               
               
                 9024 
                 Metabolite - 2111 
                 35 
                 0.6202 
                 0.9851 
                 −5%  
               
               
                 9092 
                 Metabolite - 2129 
                 35 
                 0.5701 
                 0.9851 
                 −9%  
               
               
                 9106 
                 Metabolite - 2130 
                 35 
                 0.4394 
                 0.9478 
                 −12%  
               
               
                 9130 
                 Metabolite - 2139 
                 35 
                 0.7305 
                 0.9851 
                 3% 
               
               
                 9137 
                 Metabolite - 2141 
                 35 
                 0.5077 
                 0.9851 
                 12%  
               
               
                 9491 
                 Metabolite - 2185 
                 35 
                 0.0387 
                 0.7407 
                 18%  
               
               
                 9748 
                 Metabolite - 2212 
                 35 
                 0.3479 
                 0.9478 
                 −9%  
               
               
                 10087 
                 Metabolite - 2249 
                 35 
                 0.6712 
                 0.9851 
                 −4%  
               
               
                 10092 
                 Metabolite - 2250 
                 35 
                 0.0564 
                 0.7407 
                 63%  
               
               
                 10122 
                 Metabolite - 2254 
                 35 
                 0.4991 
                 0.9851 
                 −15%  
               
               
                 10143 
                 Metabolite - 2255- 
                 35 
                 0.0474 
                 0.7407 
                 89%  
               
               
                   
                 hydroxyproline-form-of- 
               
               
                   
                 bradykinin 
               
               
                 10145 
                 Metabolite - 2256 
                 35 
                 0.1134 
                 0.9478 
                 −18%  
               
               
                 10245 
                 Metabolite - 2269- 
                 35 
                 0.7452 
                 0.9851 
                 8% 
               
               
                 10317 
                 Metabolite - 2279 
                 35 
                 0.2635 
                 0.9478 
                 32%  
               
               
                 10327 
                 Metabolite - 2281 
                 35 
                 0.5771 
                 0.9851 
                 34%  
               
               
                 10378 
                 Metabolite - 2287 
                 35 
                 0.395 
                 0.9478 
                 59%  
               
               
                 10438 
                 gamma - glu-leu 
                 35 
                 0.4307 
                 0.9478 
                 4% 
               
               
                 10461 
                 Metabolite - 2313 
                 35 
                 0.71 
                 0.9851 
                 −4%  
               
               
                 10476 
                 Metabolite - 2316 
                 35 
                 0.456 
                 0.9478 
                 −13%  
               
               
                 10544 
                 Metabolite - 2329 
                 35 
                 0.8979 
                 0.9993 
                 1% 
               
               
                 10551 
                 Metabolite - 2347 
                 35 
                 0.6776 
                 0.9851 
                 8% 
               
               
                 10604 
                 Metabolite - 2370 
                 35 
                 0.6853 
                 0.9851 
                 4% 
               
               
                 10629 
                 Metabolite - 2386 
                 35 
                 0.8269 
                 0.9851 
                 −4%  
               
               
                 10644 
                 Metabolite - 2387 
                 35 
                 0.5459 
                 0.9851 
                 52%  
               
               
                 10655 
                 Metabolite - 2388 
                 35 
                 0.7697 
                 0.9851 
                 −1%  
               
               
                 10667 
                 Metabolite - 2389 
                 35 
                 0.318 
                 0.9478 
                 20%  
               
               
                 10672 
                 Metabolite - 2390 
                 35 
                 0.4169 
                 0.9478 
                 23%  
               
               
                 10692 
                 Metabolite - 2391 
                 35 
                 0.397 
                 0.9478 
                 −6%  
               
               
                 10698 
                 Metabolite - 2392 
                 35 
                 0.7279 
                 0.9851 
                 −9%  
               
               
                 10737 
                 Isobar-1-includes-mannose- 
                 35 
                 0.7112 
                 0.9851 
                 4% 
               
               
                   
                 fructose-glucose-galactose- 
               
               
                   
                 alpha - L-sorbopyranose- 
               
               
                   
                 Inositol-D-allose-D--altrose-D- 
               
               
                   
                 psicone 
               
               
                 10739 
                 Metabolite - 2407 
                 35 
                 0.9869 
                 0.9993 
                 0% 
               
               
                 10741 
                 Isobar-2-includes-2- 
                 35 
                 0.6711 
                 0.9851 
                 −10%  
               
               
                   
                 aminoisobutyric acid-3-amino- 
               
               
                   
                 isobutyrate-2-amino-butyrate- 
               
               
                   
                 4-aminobutanoic acid- 
               
               
                   
                 dimethylglycine-choline- 
               
               
                 10743 
                 Isobar-4-includes-Gluconic 
                 35 
                 0.8686 
                 0.9851 
                 −2%  
               
               
                   
                 acid-DL-arabinose-D-ribose-L- 
               
               
                   
                 xylose-DL-lyxose-D-xylulose 
               
               
                 10744 
                 Isobar-5-includes-asparagine- 
                 35 
                 0.7225 
                 0.9851 
                 4% 
               
               
                   
                 ornithine-gly-gly 
               
               
                 10746 
                 Isobar-6-includes-valine- 
                 35 
                 0.1667 
                 0.9478 
                 5% 
               
               
                   
                 betaine 
               
               
                 10753 
                 Isobar-9-includes-galactinol- 
                 35 
                 0.6051 
                 0.9851 
                 −7%  
               
               
                   
                 dihydrate-turanose-kojibiose- 
               
               
                   
                 D-leucrose-lactulose- 
               
               
                   
                 sophorose-sucrose-beta - D- 
               
               
                   
                 lactose-D-trehalose-D- 
               
               
                   
                 cellobiose-D-Maltose- 
               
               
                   
                 palatinose-melibiose-alpha - 
               
               
                   
                 D-lactose 
               
               
                 10782 
                 Metabolite - 2486 
                 35 
                 0.5968 
                 0.9851 
                 8% 
               
               
                 10785 
                 Metabolite - 2506 
                 35 
                 0.9224 
                 0.9993 
                 2% 
               
               
                 10787 
                 Metabolite - 2507 
                 35 
                 0.6105 
                 0.9851 
                 −13%  
               
               
                 10825 
                 Metabolite - 2546 
                 35 
                 0.9993 
                 0.9993 
                 0% 
               
               
                 11053 
                 Metabolite - 2567 
                 35 
                 0.1285 
                 0.9478 
                 9% 
               
               
                 11111 
                 Metabolite - 2592 
                 35 
                 0.4637 
                 0.9582 
                 54%  
               
               
                 11219 
                 Metabolite - 2686 
                 35 
                 0.5844 
                 0.9851 
                 3% 
               
               
                 11222 
                 Metabolite - 2688 
                 35 
                 0.163 
                 0.9478 
                 14%  
               
               
                 11323 
                 Metabolite - 2711 
                 35 
                 0.9889 
                 0.9993 
                 0% 
               
               
                 11438 
                 phosphate 
                 50 
                 0.8104 
                 0.9851 
                 0% 
               
               
                 11499 
                 Metabolite - 2753 
                 35 
                 0.4215 
                 0.9478 
                 7% 
               
               
                 11777 
                 glycine 
                 50 
                 0.3338 
                 0.9478 
                 −8%  
               
               
                 11813 
                 Metabolite - 2809 
                 35 
                 0.8323 
                 0.9851 
                 3% 
               
               
                 12035 
                 nonanate 
                 50 
                 0.7544 
                 0.9851 
                 1% 
               
               
                 12109 
                 Metabolite - 2853 
                 35 
                 0.0277 
                 0.7407 
                 39%  
               
               
                 12298 
                 Metabolite - 2867 
                 35 
                 0.1237 
                 0.9478 
                 −45%  
               
               
                 12478 
                 Metabolite - 2898 
                 35 
                 0.0495 
                 0.7407 
                 −51%  
               
               
                 12532 
                 Metabolite - 2914 
                 50 
                 0.1166 
                 0.9478 
                 2% 
               
               
                 12533 
                 Metabolite - 2915 
                 50 
                 0.2615 
                 0.9478 
                 −7%  
               
               
                 12543 
                 2-hydroxy-butanoic acid 
                 50 
                 0.1956 
                 0.9478 
                 17%  
               
               
                 12562 
                 Metabolite - 2955 
                 50 
                 0.279 
                 0.9478 
                 3% 
               
               
                 12593 
                 Metabolite - 2973 
                 50 
                 0.9818 
                 0.9993 
                 0% 
               
               
                 12594 
                 Metabolite - 2974 
                 50 
                 0.9799 
                 0.9993 
                 0% 
               
               
                 12601 
                 Metabolite - 2978 
                 50 
                 0.6254 
                 0.9851 
                 3% 
               
               
                 12625 
                 Metabolite - 3002 
                 50 
                 0.9162 
                 0.9993 
                 −2%  
               
               
                 12626 
                 Metabolite - 3003 
                 50 
                 0.1382 
                 0.9478 
                 −9%  
               
               
                 12627 
                 Metabolite - 3004 
                 50 
                 0.5311 
                 0.9851 
                 −5%  
               
               
                 12639 
                 Metabolite - 3012 
                 50 
                 0.4723 
                 0.9653 
                 5% 
               
               
                 12641 
                 meso-erythritol 
                 50 
                 0.3847 
                 0.9478 
                 −7%  
               
               
                 12644 
                 Metabolite - 3016 
                 50 
                 0.1293 
                 0.9478 
                 −7%  
               
               
                 12645 
                 Metabolite - 3017 
                 50 
                 0.0303 
                 0.7407 
                 18%  
               
               
                 12647 
                 Metabolite - 3019 
                 50 
                 0.2488 
                 0.9478 
                 7% 
               
               
                 12648 
                 Metabolite - 3020 
                 50 
                 0.4953 
                 0.9851 
                 6% 
               
               
                 12650 
                 Metabolite - 3022 
                 50 
                 0.9679 
                 0.9993 
                 0% 
               
               
                 12656 
                 Metabolite - 3025 
                 50 
                 0.195 
                 0.9478 
                 8% 
               
               
                 12658 
                 Metabolite - 3026 
                 50 
                 0.3559 
                 0.9478 
                 7% 
               
               
                 12663 
                 Metabolite - 3030 
                 50 
                 0.0934 
                 0.9247 
                 9% 
               
               
                 12666 
                 Metabolite - 3033 
                 50 
                 0.8631 
                 0.9851 
                 −1%  
               
               
                 12673 
                 Metabolite - 3040 
                 50 
                 0.3373 
                 0.9478 
                 10%  
               
               
                 12682 
                 Metabolite - 3044 
                 35 
                 0.1918 
                 0.9478 
                 12%  
               
               
                 12719 
                 Metabolite - 3055 
                 35 
                 0.741 
                 0.9851 
                 5% 
               
               
                 12720 
                 Metabolite - 3056 
                 35 
                 0.5288 
                 0.9851 
                 −4%  
               
               
                 12726 
                 Metabolite - 3058 
                 50 
                 0.727 
                 0.9851 
                 3% 
               
               
                 12739 
                 1-5-anhydro-D-glucitol 
                 50 
                 0.2751 
                 0.9478 
                 −8%  
               
               
                 12751 
                 Metabolite - 3073 
                 50 
                 0.921 
                 0.9993 
                 1% 
               
               
                 12753 
                 Metabolite - 3074 
                 50 
                 0.3835 
                 0.9478 
                 −22%  
               
               
                 12754 
                 Metabolite - 3075 
                 50 
                 0.2497 
                 0.9478 
                 −7%  
               
               
                 12756 
                 Metabolite - 3077 
                 50 
                 0.9463 
                 0.9993 
                 1% 
               
               
                 12757 
                 Metabolite - 3078 
                 50 
                 0.8351 
                 0.9851 
                 −2%  
               
               
                 12761 
                 Metabolite - 3081 
                 50 
                 0.0685 
                 0.7493 
                 −9%  
               
               
                 12765 
                 inositol 
                 50 
                 0.4516 
                 0.9478 
                 −5%  
               
               
                 12768 
                 Metabolite - 3088 
                 50 
                 0.1228 
                 0.9478 
                 −15%  
               
               
                 12769 
                 Metabolite - 3089 
                 50 
                 0.0654 
                 0.7493 
                 16%  
               
               
                 12771 
                 Metabolite - 3091 
                 50 
                 0.25 
                 0.9478 
                 21%  
               
               
                 12773 
                 Metabolite - 3093 
                 50 
                 0.4676 
                 0.961 
                 9% 
               
               
                 12774 
                 Metabolite - 3094 
                 50 
                 0.9437 
                 0.9993 
                 0% 
               
               
                 12777 
                 Metabolite - 3097 
                 50 
                 0.2879 
                 0.9478 
                 16%  
               
               
                 12780 
                 Metabolite - 3098 
                 50 
                 0.1558 
                 0.9478 
                 12%  
               
               
                 12781 
                 Metabolite - 3099 
                 50 
                 0.0718 
                 0.7631 
                 26%  
               
               
                 12784 
                 Metabolite - 3102 
                 50 
                 0.8378 
                 0.9851 
                 −1%  
               
               
                 12790 
                 Metabolite - 3108 
                 50 
                 0.6368 
                 0.9851 
                 2% 
               
               
                 12876 
                 Metabolite - 3125 
                 35 
                 0.4896 
                 0.9793 
                 −4%  
               
               
                 12912 
                 Metabolite - 3129 
                 35 
                 0.4506 
                 0.9478 
                 9% 
               
               
                 12924 
                 Metabolite - 3131 
                 35 
                 0.6823 
                 0.9851 
                 5% 
               
               
                 12931 
                 DL-hexanoyl-carnitine 
                 35 
                 0.6978 
                 0.9851 
                 3% 
               
               
                 12960 
                 Metabolite - 3134 
                 35 
                 0.9924 
                 0.9993 
                 0% 
               
               
                 12969 
                 Metabolite - 3135 
                 35 
                 0.5304 
                 0.9851 
                 13%  
               
               
                 13018 
                 Metabolite - 3138 
                 35 
                 0.0971 
                 0.9247 
                 −16%  
               
               
                 13038 
                 Metabolite - 3143 
                 35 
                 0.9259 
                 0.9993 
                 1% 
               
               
                 13065 
                 Metabolite - 3146 
                 35 
                 0.8545 
                 0.9851 
                 4% 
               
               
                 13104 
                 Metabolite - 3160 
                 35 
                 0.2622 
                 0.9478 
                 −10%  
               
               
                 13142 
                 Metabolite - 3165 
                 35 
                 0.3363 
                 0.9478 
                 −5%  
               
               
                 13146 
                 Metabolite - 3166 
                 35 
                 0.8043 
                 0.9851 
                 4% 
               
               
                 13148 
                 Metabolite - 3167 
                 35 
                 0.044 
                 0.7407 
                 21%  
               
               
                 13179 
                 possible-Metabolite - 3176- 
                 35 
                 0.7152 
                 0.9851 
                 5% 
               
               
                   
                 possible-creatine 
               
               
                 13208 
                 Metabolite - 3181 
                 35 
                 0.354 
                 0.9478 
                 −9%  
               
               
                 13211 
                 Metabolite - 3182 
                 35 
                 0.9963 
                 0.9993 
                 0% 
               
               
                 13214 
                 Metabolite - 3183-possible- 
                 35 
                 0.7525 
                 0.9851 
                 2% 
               
               
                   
                 gamma - L-glutamyl-L- 
               
               
                   
                 phenylalanine 
               
               
                 13217 
                 Metabolite - 3184 
                 35 
                 0.1642 
                 0.9478 
                 −11%  
               
               
                 13249 
                 Metabolite - 3215 
                 35 
                 0.6878 
                 0.9851 
                 −4%  
               
               
                 13251 
                 Metabolite - 3216 
                 35 
                 0.2268 
                 0.9478 
                 −13%  
               
               
                 13257 
                 Metabolite - 3218 
                 35 
                 0.5081 
                 0.9851 
                 5% 
               
               
                 13342 
                 Metabolite - 3243 
                 35 
                 0.5847 
                 0.9851 
                 10%  
               
               
                 13448 
                 Metabolite - 3303 
                 35 
                 0.0978 
                 0.9247 
                 −9%  
               
               
                 13459 
                 Metabolite - 3305 
                 35 
                 0.3143 
                 0.9478 
                 −19%  
               
               
                 13484 
                 Metabolite - 3309 
                 35 
                 0.0626 
                 0.7493 
                 −25%  
               
               
                 13505 
                 Metabolite - 3313 
                 35 
                 0.5629 
                 0.9851 
                 −23%  
               
               
                 13509 
                 Metabolite - 3314 
                 35 
                 0.2956 
                 0.9478 
                 −8%  
               
               
                 13534 
                 Metabolite - 3320-possible- 
                 35 
                 0.7791 
                 0.9851 
                 10%  
               
               
                   
                 pimpinellin-or- 
               
               
                   
                 tetrahydroxybenzophenone 
               
               
                 13545 
                 Metabolite - 3322 
                 35 
                 0.2266 
                 0.9478 
                 16%  
               
               
                 13589 
                 Metabolite - 3327 
                 35 
                 0.831 
                 0.9851 
                 −4%  
               
               
                 13775 
                 Metabolite - 3370 
                 35 
                 0.8025 
                 0.9851 
                 1% 
               
               
                 13803 
                 Metabolite - 3377 
                 35 
                 0.2963 
                 0.9478 
                 −17%  
               
               
                 13904 
                 Metabolite - 3402 
                 35 
                 0.3454 
                 0.9478 
                 −15%  
               
               
                 14027 
                 Metabolite - 3426 
                 35 
                 0.1435 
                 0.9478 
                 −3%  
               
               
                 14084 
                 Metabolite - 3436 
                 35 
                 0.2313 
                 0.9478 
                 13%  
               
               
                 14117 
                 Metabolite - 3441 
                 35 
                 0.2102 
                 0.9478 
                 −10%  
               
               
                 14239 
                 Metabolite - 3474 
                 35 
                 0.3092 
                 0.9478 
                 −9%  
               
               
                 14249 
                 Metabolite - 3476 
                 35 
                 0.3874 
                 0.9478 
                 −16%  
               
               
                 14368 
                 Metabolite - 3489 
                 35 
                 0.383 
                 0.9478 
                 −19%  
               
               
                 14439 
                 Metabolite - 3498 
                 35 
                 0.7901 
                 0.9851 
                 3% 
               
               
                 14495 
                 Metabolite - 3534 
                 35 
                 0.2653 
                 0.9478 
                 13%  
               
               
                 14595 
                 Metabolite - 3576 
                 35 
                 0.6382 
                 0.9851 
                 −5%  
               
               
                 14608 
                 Metabolite - 3578 
                 35 
                 0.243 
                 0.9478 
                 13%  
               
               
                 14639 
                 Metabolite - 3603 
                 35 
                 0.04 
                 0.7407 
                 19%  
               
               
                 14640 
                 Metabolite - 3604 
                 35 
                 0.2069 
                 0.9478 
                 30%  
               
               
                 14672 
                 Metabolite - 3615 
                 35 
                 0.275 
                 0.9478 
                 15%  
               
               
                 14715 
                 Metabolite - 3653-possible- 
                 35 
                 0.6884 
                 0.9851 
                 −12%  
               
               
                   
                 stachydrine- 
               
               
                 14766 
                 Metabolite - 3670 
                 35 
                 0.1501 
                 0.9478 
                 8% 
               
               
                 14785 
                 isobar-glycochenodeoxycholic 
                 35 
                 0.3915 
                 0.9478 
                 18%  
               
               
                   
                 acid-glycodeoxycholic acid 
               
               
                 14787 
                 Metabolite - 3698 
                 35 
                 0.3714 
                 0.9478 
                 −11%  
               
               
                 14837 
                 Metabolite - 3707 
                 35 
                 0.4795 
                 0.9659 
                 18%  
               
               
                 14961 
                 Metabolite - 3752 
                 35 
                 0.0597 
                 0.7407 
                 228%  
               
               
                 15000 
                 Metabolite - 3758 
                 35 
                 0.3269 
                 0.9478 
                 −23%  
               
               
                 15017 
                 Metabolite - 3761 
                 35 
                 0.6023 
                 0.9851 
                 −5%  
               
               
                 15032 
                 Metabolite - 3765 
                 35 
                 0.0289 
                 0.7407 
                 43%  
               
               
                 15063 
                 Metabolite - 3772 
                 35 
                 0.573 
                 0.9851 
                 −4%  
               
               
                 15113 
                 Metabolite - 3783 
                 35 
                 0.983 
                 0.9993 
                 0% 
               
               
                 15122 
                 glycerol 
                 50 
                 0.7135 
                 0.9851 
                 −2%  
               
               
                 15128 
                 DL-homocysteine 
                 35 
                 0.1339 
                 0.9478 
                 −14%  
               
               
                 15129 
                 D-alanyl-D-alanine 
                 35 
                 0.0165 
                 0.6833 
                 23%  
               
               
                 15211 
                 Metabolite - 3807 
                 35 
                 0.3174 
                 0.9478 
                 −5%  
               
               
                 15220 
                 Metabolite - 3813 
                 35 
                 0.6421 
                 0.9851 
                 −5%  
               
               
                 15227 
                 Metabolite - 3816 
                 35 
                 0.9802 
                 0.9993 
                 0% 
               
               
                 15251 
                 Metabolite - 3830 
                 35 
                 0.262 
                 0.9478 
                 20%  
               
               
                 15253 
                 Metabolite - 3832-possible- 
                 35 
                 0.0596 
                 0.7407 
                 −45%  
               
               
                   
                 phenol-sulfate 
               
               
                 15278 
                 Metabolite - 3843 
                 35 
                 0.0092 
                 0.5749 
                 −16%  
               
               
                 15319 
                 DL-phenyllactic acid 
                 35 
                 0.2331 
                 0.9478 
                 32%  
               
               
                 15326 
                 Metabolite - 3879 
                 35 
                 0.5692 
                 0.9851 
                 13%  
               
               
                 15328 
                 azelaic acid 
                 35 
                 0.7398 
                 0.9851 
                 −2%  
               
               
                 15336 
                 tartaric acid 
                 35 
                 0.9993 
                 0.9993 
                 0% 
               
               
                 15365 
                 sn-Glycerol-3-phosphate 
                 50 
                 0.4116 
                 0.9478 
                 3% 
               
               
                 15389 
                 Metabolite - 3900 
                 35 
                 0.5829 
                 0.9851 
                 3% 
               
               
                 15500 
                 carnitine 
                 35 
                 0.528 
                 0.9851 
                 3% 
               
               
                 15529 
                 Metabolite - 3951 
                 35 
                 0.0399 
                 0.7407 
                 −11%  
               
               
                 15535 
                 Metabolite - 3955 
                 35 
                 0.5955 
                 0.9851 
                 −7%  
               
               
                 15606 
                 Metabolite - 3968 
                 35 
                 0.761 
                 0.9851 
                 −5%  
               
               
                 15612 
                 Metabolite - 3972 
                 35 
                 0.2908 
                 0.9478 
                 8% 
               
               
                 15626 
                 Metabolite - 3977 
                 35 
                 0.2184 
                 0.9478 
                 −7%  
               
               
                 15677 
                 3-methyl-L-histidine 
                 35 
                 0.1203 
                 0.9478 
                 −8%  
               
               
                 15681 
                 4-Guanidinobutanoic acid 
                 35 
                 0.2211 
                 0.9478 
                 −14%  
               
               
                 15683 
                 4-methyl-2-oxopentanoate 
                 50 
                 0.4541 
                 0.9478 
                 5% 
               
               
                 15704 
                 heptanedioic acid 
                 35 
                 0.8664 
                 0.9851 
                 −2%  
               
               
                 15744 
                 N-N-dimethylarginine 
                 35 
                 0.6586 
                 0.9851 
                 3% 
               
               
                 15753 
                 hippuric acid 
                 35 
                 0.6181 
                 0.9851 
                 10%  
               
               
                 15991 
                 L-alpha - 
                 35 
                 0.8467 
                 0.9851 
                 −3%  
               
               
                   
                 glycerophosphorylcholine 
               
               
                 16002 
                 Metabolite - 3992-possible-Cl- 
                 35 
                 0.874 
                 0.9852 
                 −1%  
               
               
                   
                 adduct-of-Formate-dimer 
               
               
                 16016 
                 Metabolite - 3994 
                 35 
                 0.7041 
                 0.9851 
                 −8%  
               
               
                 16071 
                 Metabolite - 4020 
                 50 
                 0.3935 
                 0.9478 
                 5% 
               
               
                 16091 
                 Metabolite - 4031-possible- 
                 35 
                 0.94 
                 0.9993 
                 −1%  
               
               
                   
                 norlevorphenol- 
               
               
                   
                 isobutylphendienamide- 
               
               
                   
                 amprolium 
               
               
                 16107 
                 lysine 
                 50 
                 0.8238 
                 0.9851 
                 2% 
               
               
                 16137 
                 Metabolite - 4078 
                 35 
                 0.5038 
                 0.9851 
                 −12%  
               
               
                 16161 
                 gamma - glutamyl-glutamic 
                 35 
                 0.5112 
                 0.9851 
                 8% 
               
               
                   
                 acid 
               
               
                 16186 
                 Metabolite - 4096-possible- 
                 35 
                 0.2257 
                 0.9478 
                 18%  
               
               
                   
                 gamma - glu-gly-leu- 
               
               
                 16226 
                 Isobar-28-includes-L- 
                 35 
                 0.6861 
                 0.9851 
                 3% 
               
               
                   
                 threonine-L-allothreonine-L- 
               
               
                   
                 homoserine-S-4-amino-2- 
               
               
                   
                 hydroxybutyric acid 
               
               
                 16231 
                 Isobar-20-includes-fumaric 
                 35 
                 0.2502 
                 0.9478 
                 18%  
               
               
                   
                 acid-3-methyl-2-oxobutanoate 
               
               
                 16232 
                 Isobar-17-includes-arginine-N- 
                 35 
                 0.9455 
                 0.9993 
                 −1%  
               
               
                   
                 alpha - acetyl-ornithine 
               
               
                 16233 
                 Isobar-13-includes-5-keto-D- 
                 35 
                 0.799 
                 0.9851 
                 3% 
               
               
                   
                 gluconic acid-2-keto-L-gulonic 
               
               
                   
                 acid-D-glucuronic acid-D- 
               
               
                   
                 galacturonic acid 
               
               
                 16235 
                 Isobar-19-includes-D-saccharic 
                 35 
                 0.8329 
                 0.9851 
                 3% 
               
               
                   
                 acid-1-5-anhydro-D-glucitol-2- 
               
               
                   
                 deoxy-D-galactose-2-deoxy-D- 
               
               
                   
                 glucose-L-fucose-L-rhamnose 
               
               
                 16237 
                 Isobar-25-includes-L-gulono-1- 
                 35 
                 0.8393 
                 0.9851 
                 −3%  
               
               
                   
                 4-lactone-glucono-gamma - 
               
               
                   
                 lactone- 
               
               
                 16241 
                 Isobar-30-includes- 
                 35 
                 0.282 
                 0.9478 
                 11%  
               
               
                   
                 maltotetraose-stachyose 
               
               
                 16243 
                 L-kynurenine 
                 35 
                 0.6848 
                 0.9851 
                 2% 
               
               
                 16244 
                 Isobar-21-includes-gamma - 
                 35 
                 0.0676 
                 0.7493 
                 −21%  
               
               
                   
                 aminobutyryl-L-histidine-L- 
               
               
                   
                 anserine 
               
               
                 16246 
                 Isobar-18-includes-D-fructose- 
                 35 
                 0.6754 
                 0.9851 
                 5% 
               
               
                   
                 1-phosphate-beta - D-fructose- 
               
               
                   
                 6-phosphate 
               
               
                 16279 
                 Isobar-36-includes-D-sorbitol- 
                 35 
                 0.0432 
                 0.7407 
                 18%  
               
               
                   
                 6-phosphate-mannitol-1- 
               
               
                   
                 phosphate 
               
               
                 16290 
                 Metabolite - 4133 
                 50 
                 0.1746 
                 0.9478 
                 −9%  
               
               
                 16308 
                 Metabolite - 4147 
                 50 
                 0.6922 
                 0.9851 
                 −4%  
               
               
                 16330 
                 Metabolite - 4163 
                 35 
                 0.4304 
                 0.9478 
                 −10%  
               
               
                 16337 
                 Metabolite - 4167 
                 35 
                 0.7076 
                 0.9851 
                 −3%  
               
               
                 16462 
                 Metabolite - 4234 
                 35 
                 0.4466 
                 0.9478 
                 −5%  
               
               
                 16471 
                 Metabolite - 4238 
                 35 
                 0.5384 
                 0.9851 
                 10%  
               
               
                 16508 
                 Metabolite - 4272 
                 50 
                 0.1526 
                 0.9478 
                 −11%  
               
               
                 16621 
                 Metabolite - 4355 
                 50 
                 0.3937 
                 0.9478 
                 −17%  
               
               
                 16653 
                 Metabolite - 4361 
                 50 
                 0.0994 
                 0.9247 
                 21%  
               
               
                 16666 
                 Metabolite - 4365 
                 50 
                 0.2946 
                 0.9478 
                 −10%  
               
               
                 16824 
                 iminodiacetic acid 
                 50 
                 0.7755 
                 0.9851 
                 −3%  
               
               
                 16829 
                 Metabolite - 4503 
                 50 
                 0.9392 
                 0.9993 
                 −1%  
               
               
                 16848 
                 Metabolite - 4511 
                 50 
                 0.8497 
                 0.9851 
                 −2%  
               
               
                 16952 
                 Metabolite - 4593 
                 50 
                 0.3035 
                 0.9478 
                 4% 
               
               
                 17028 
                 Metabolite - 4611 
                 50 
                 0.3813 
                 0.9478 
                 −5%  
               
               
                 17328 
                 Metabolite - 4768 
                 50 
                 0.4803 
                 0.9659 
                 13%  
               
               
                 17330 
                 Metabolite - 4769 
                 50 
                 0.2485 
                 0.9478 
                 14%  
               
               
                 17359 
                 Metabolite - 4791 
                 50 
                 0.8127 
                 0.9851 
                 −5%  
               
               
                 17388 
                 Metabolite - 4795 
                 50 
                 0.2822 
                 0.9478 
                 11%  
               
               
                 17614 
                 Metabolite - 4966 
                 50 
                 0.33 
                 0.9478 
                 9% 
               
               
                 17627 
                 Metabolite - 4986 
                 50 
                 0.0582 
                 0.7407 
                 28%  
               
               
                 18118 
                 Metabolite - 5346 
                 50 
                 0.4123 
                 0.9478 
                 6% 
               
               
                 18146 
                 Metabolite - 5366 
                 50 
                 0.0108 
                 0.5749 
                 40%  
               
               
                 18232 
                 Metabolite - 5403 
                 50 
                 0.3291 
                 0.9478 
                 6% 
               
               
                 18316 
                 Metabolite - 5437 
                 50 
                 0.1177 
                 0.9478 
                 30%  
               
               
                 18335 
                 D-quinic acid 
                 50 
                 0.6344 
                 0.9851 
                 10%  
               
               
                 18349 
                 DL-indole-3-lactic acid 
                 50 
                 0.6042 
                 0.9851 
                 −4%  
               
               
                 18868 
                 Metabolite - 5847 
                 50 
                 0.8544 
                 0.9851 
                 3% 
               
               
                 18926 
                 Metabolite - 5906 
                 50 
                 0.9154 
                 0.9993 
                 4% 
               
               
                 18929 
                 Metabolite - 5907 
                 50 
                 0.2112 
                 0.9478 
                 8% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 7 
               
             
             
               
                   
               
               
                 Plasma Metabolite Biomarkers to distinguish Non-cancer from Higher 
               
               
                 Grade PCA. 
               
             
          
           
               
                   
                   
                   
                   
                   
                 % Change 
               
               
                 COMP_ID 
                 COMPOUND 
                 LIB_ID 
                 p-value 
                 q-value 
                 in PCA 
               
               
                   
               
             
          
           
               
                 53 
                 glutamine 
                 50 
                 0.1993 
                 0.3977 
                 −14% 
               
               
                 54 
                 tryptophan 
                 50 
                 0.1049 
                 0.3151 
                 −10% 
               
               
                 57 
                 glutamic acid 
                 50 
                 0.1716 
                 0.3828 
                 −18% 
               
               
                 59 
                 histidine 
                 50 
                 0.2197 
                 0.4209 
                 −11% 
               
               
                 60 
                 leucine 
                 50 
                 0.0833 
                 0.2916 
                 −13% 
               
               
                 63 
                 cholesterol 
                 50 
                 0.1481 
                 0.3699 
                 −10% 
               
               
                 64 
                 phenylalanine 
                 35 
                 0.05 
                 0.245 
                 −7% 
               
               
                 513 
                 creatinine 
                 35 
                 0.0563 
                 0.2564 
                 −10% 
               
               
                 527 
                 lactate 
                 50 
                 0.0035 
                 0.0655 
                 −15% 
               
               
                 528 
                 alpha-keto-glutarate 
                 35 
                 0.0099 
                 0.0976 
                 −45% 
               
               
                 541 
                 4-hydroxyphenylacetate 
                 35 
                 0.3644 
                 0.481 
                 −5% 
               
               
                 542 
                 3-hydroxybutanoic acid 
                 50 
                 0.0434 
                 0.221 
                 −45% 
               
               
                 569 
                 caffeine 
                 35 
                 0.0049 
                 0.0777 
                 −51% 
               
               
                 577 
                 fructose 
                 50 
                 0.0544 
                 0.2523 
                 −41% 
               
               
                 581 
                 glucose 
                 50 
                 0.1835 
                 0.3851 
                 −6% 
               
               
                 584 
                 mannose 
                 50 
                 0.9521 
                 0.6641 
                 0% 
               
               
                 594 
                 niacinamide 
                 35 
                 0.6135 
                 0.59 
                 −11% 
               
               
                 597 
                 phosphoenolpyruvate 
                 35 
                 0.4146 
                 0.5151 
                 −9% 
               
               
                 1105 
                 linoleic acid 
                 50 
                 0.0622 
                 0.2681 
                 −14% 
               
               
                 1107 
                 allantoin 
                 50 
                 0.4785 
                 0.5344 
                 −14% 
               
               
                 1110 
                 arachidonic acid 
                 50 
                 0.3429 
                 0.481 
                 −12% 
               
               
                 1121 
                 heptadecanoic acid 
                 50 
                 0.0029 
                 0.0624 
                 −19% 
               
               
                 1123 
                 inosine 
                 35 
                 0.7999 
                 0.6385 
                 10% 
               
               
                 1125 
                 isoleucine 
                 50 
                 0.072 
                 0.2829 
                 −13% 
               
               
                 1126 
                 alanine 
                 50 
                 0.0821 
                 0.2916 
                 −16% 
               
               
                 1284 
                 threonine 
                 50 
                 0.2588 
                 0.4682 
                 −9% 
               
               
                 1299 
                 tyrosine 
                 50 
                 0.6026 
                 0.5883 
                 −4% 
               
               
                 1302 
                 methionine 
                 35 
                 0.499 
                 0.5413 
                 −4% 
               
               
                 1303 
                 malic acid 
                 35 
                 0.343 
                 0.481 
                 −21% 
               
               
                 1336 
                 n-hexadecanoic acid 
                 50 
                 0.0078 
                 0.0976 
                 −16% 
               
               
                 1358 
                 octadecanoic acid 
                 50 
                 0.0337 
                 0.1829 
                 −10% 
               
               
                 1365 
                 tetradecanoic acid 
                 50 
                 0.0076 
                 0.0976 
                 −17% 
               
               
                 1366 
                 trans-4-hydroxyproline 
                 50 
                 0.0164 
                 0.1319 
                 −14% 
               
               
                 1413 
                 3-hydroxyphenylacetate 
                 35 
                 0.9038 
                 0.6568 
                 −1% 
               
               
                 1414 
                 3-phospho-d-glycerate 
                 35 
                 0.3849 
                 0.4882 
                 −13% 
               
               
                 1415 
                 4-amino-5-methyl-2-1H- 
                 35 
                 0.4688 
                 0.5282 
                 −8% 
               
               
                   
                 pyrimidinone 
               
               
                 1431 
                 (p-Hydroxyphenyl)lactic acid 
                 50 
                 0.0618 
                 0.2681 
                 −22% 
               
               
                 1432 
                 alphahydroxybenzeneacetic acid 
                 35 
                 0.9337 
                 0.6641 
                 1% 
               
               
                 1437 
                 succinate 
                 50 
                 0.3397 
                 0.481 
                 7% 
               
               
                 1444 
                 DL-pipecolic acid 
                 35 
                 0.3851 
                 0.4882 
                 −10% 
               
               
                 1480 
                 guanidineacetic acid 
                 35 
                 0.7214 
                 0.6178 
                 5% 
               
               
                 1493 
                 ornithine 
                 50 
                 0.1892 
                 0.3889 
                 −18% 
               
               
                 1494 
                 5-oxoproline 
                 50 
                 0.1956 
                 0.3977 
                 −9% 
               
               
                 1498 
                 N-6-trimethyl-l-lysine 
                 35 
                 0.6864 
                 0.6107 
                 −6% 
               
               
                 1507 
                 palmitoleic acid 
                 50 
                 4.00E−04 
                 0.0178 
                 −40% 
               
               
                 1508 
                 pantothenic acid 
                 35 
                 0.3718 
                 0.481 
                 −17% 
               
               
                 1519 
                 sucrose 
                 50 
                 0.8433 
                 0.6512 
                 4% 
               
               
                 1557 
                 3-methylglutaric acid 
                 35 
                 0.0249 
                 0.1479 
                 −18% 
               
               
                 1561 
                 alpha-tocopherol 
                 50 
                 0.0158 
                 0.1319 
                 −53% 
               
               
                 1564 
                 citric acid 
                 50 
                 0.4573 
                 0.5239 
                 −4% 
               
               
                 1570 
                 oleic acid 
                 50 
                 0.0021 
                 0.0503 
                 −35% 
               
               
                 1572 
                 glyceric acid 
                 50 
                 0.1532 
                 0.3719 
                 20% 
               
               
                 1574 
                 histamine 
                 35 
                 0.8493 
                 0.6519 
                 4% 
               
               
                 1584 
                 methyl-indole-3-acetate 
                 35 
                 0.28 
                 0.4695 
                 −13% 
               
               
                 1587 
                 N-acetyl-L-leucine 
                 35 
                 0.71 
                 0.6136 
                 −10% 
               
               
                 1591 
                 N-acetyl-L-valine 
                 35 
                 0.0093 
                 0.0976 
                 21% 
               
               
                 1604 
                 uric acid 
                 35 
                 0.7956 
                 0.6385 
                 −1% 
               
               
                 1643 
                 fumaric acid 
                 50 
                 0.4015 
                 0.5016 
                 −9% 
               
               
                 1645 
                 n-dodecanoate 
                 50 
                 0.187 
                 0.3875 
                 −12% 
               
               
                 1648 
                 serine 
                 50 
                 0.3365 
                 0.481 
                 −7% 
               
               
                 1649 
                 valine 
                 50 
                 0.0224 
                 0.1466 
                 −14% 
               
               
                 1670 
                 urea 
                 50 
                 0.3643 
                 0.481 
                 7% 
               
               
                 1708 
                 7-8-dihydrofolic acid 
                 35 
                 0.9239 
                 0.6628 
                 4% 
               
               
                 1898 
                 proline 
                 50 
                 0.1339 
                 0.3538 
                 −19% 
               
               
                 2078 
                 pyrophosphate 
                 35 
                 0.7732 
                 0.6377 
                 −7% 
               
               
                 2092 
                 catechol 
                 35 
                 0.259 
                 0.4682 
                 −31% 
               
               
                 2132 
                 citrulline 
                 50 
                 0.4546 
                 0.5239 
                 6% 
               
               
                 2730 
                 gamma-L-glutamyl-L- 
                 35 
                 0.552 
                 0.5628 
                 12% 
               
               
                   
                 glutamine 
               
               
                 2734 
                 gamma-L-glutamyl-L-tyrosine 
                 35 
                 0.5344 
                 0.5577 
                 4% 
               
               
                 2832 
                 adenosine-5-monophosphate 
                 35 
                 0.1631 
                 0.3779 
                 −17% 
               
               
                 2848 
                 guanosine-5-diphosphate 
                 35 
                 0.5329 
                 0.5577 
                 −8% 
               
               
                 3127 
                 hypoxanthine 
                 35 
                 0.7241 
                 0.6178 
                 −5% 
               
               
                 3138 
                 pyridoxamine-phosphate 
                 35 
                 0.8654 
                 0.6522 
                 2% 
               
               
                 3147 
                 xanthine 
                 35 
                 0.9538 
                 0.6641 
                 2% 
               
               
                 4966 
                 xylitol 
                 35 
                 0.3179 
                 0.481 
                 18% 
               
               
                 5280 
                 biliverdin 
                 35 
                 0.4282 
                 0.5189 
                 −11% 
               
               
                 5331 
                 pyridoxal-phosphate 
                 35 
                 0.3699 
                 0.481 
                 4% 
               
               
                 5618 
                 Metabolite - 1085-possible- 
                 35 
                 0.0247 
                 0.1479 
                 21% 
               
               
                   
                 isolobinine-or-4-aminoestra-1- 
               
               
                   
                 3-5-10-triene-3-17beta-diol 
               
               
                 5628 
                 Metabolite - 1086 
                 35 
                 0.5566 
                 0.5628 
                 −10% 
               
               
                 5669 
                 Metabolite - 1104 
                 35 
                 0.0086 
                 0.0976 
                 −15% 
               
               
                 5687 
                 Metabolite - 1110 
                 35 
                 0.2792 
                 0.4695 
                 45% 
               
               
                 5689 
                 Metabolite - 1111-possible- 
                 35 
                 0.9467 
                 0.6641 
                 1% 
               
               
                   
                 methylnitronitrosoguanidine-or- 
               
               
                   
                 ethyl-thiocarbamoylacetate 
               
               
                 5697 
                 acetylcarnitine- 
                 35 
                 0.2254 
                 0.4256 
                 −12% 
               
               
                 5717 
                 Metabolite - 1121 
                 35 
                 0.0166 
                 0.1319 
                 29% 
               
               
                 5733 
                 Metabolite - 1127 
                 35 
                 6.00E−04 
                 0.0178 
                 −35% 
               
               
                 5765 
                 Metabolite - 1142-possible-5- 
                 35 
                 0.611 
                 0.59 
                 −11% 
               
               
                   
                 hydroxypentanoate-or-beta- 
               
               
                   
                 hydroxyisovaleric acid 
               
               
                 5788 
                 Metabolite - 1183 
                 35 
                 0.7587 
                 0.6319 
                 10% 
               
               
                 5792 
                 Metabolite - 1185 
                 35 
                 0.0012 
                 0.034 
                 68% 
               
               
                 5800 
                 Metabolite - 1188 
                 35 
                 0.2872 
                 0.4722 
                 18% 
               
               
                 6112 
                 Metabolite - 1203-HXGXX-in- 
                 35 
                 0.3875 
                 0.4889 
                 −20% 
               
               
                   
                 MTRX 
               
               
                 6130 
                 Metabolite - 1208 
                 35 
                 0.5109 
                 0.547 
                 −15% 
               
               
                 6136 
                 Metabolite - 1211-possible- 
                 35 
                 0.2482 
                 0.4551 
                 204% 
               
               
                   
                 IHWESASLLR- 
               
               
                 6144 
                 Metabolite - 1215 
                 35 
                 0.7273 
                 0.6178 
                 12% 
               
               
                 6147 
                 Metabolite - 1216 
                 35 
                 0.4342 
                 0.5189 
                 −8% 
               
               
                 6155 
                 Metabolite - 1220 
                 35 
                 0.8726 
                 0.6522 
                 3% 
               
               
                 6171 
                 Metabolite - 1244 
                 35 
                 0.7307 
                 0.6186 
                 −6% 
               
               
                 6266 
                 Metabolite - 1286 
                 35 
                 0.021 
                 0.1462 
                 16% 
               
               
                 6278 
                 Metabolite - 1289 
                 35 
                 0.8015 
                 0.6385 
                 −4% 
               
               
                 6362 
                 Metabolite - 1323-possible-p- 
                 35 
                 0.5645 
                 0.5664 
                 17% 
               
               
                   
                 cresol-sulfate 
               
               
                 6398 
                 Metabolite - 1335 
                 35 
                 0.9375 
                 0.6641 
                 1% 
               
               
                 6413 
                 Metabolite - 1342-possible- 
                 35 
                 0.7405 
                 0.6228 
                 7% 
               
               
                   
                 phenylacetylglutamine-or- 
               
               
                   
                 formyl-N-acetyl-5- 
               
               
                   
                 methoxykynurenamine 
               
               
                 6437 
                 Metabolite - 1349-possible-N- 
                 35 
                 0.9989 
                 0.6849 
                 0% 
               
               
                   
                 acetyl-8-O-methyl-Neuraminic 
               
               
                   
                 acid 
               
               
                 6443 
                 Metabolite - 1351 
                 35 
                 0.7988 
                 0.6385 
                 −3% 
               
               
                 6537 
                 Metabolite - 1389-possible- 
                 35 
                 0.5683 
                 0.5664 
                 −11% 
               
               
                   
                 gemfibrozil-glucuronide- 
               
               
                 6549 
                 Metabolite - 1392 
                 35 
                 0.8385 
                 0.6512 
                 −5% 
               
               
                 6787 
                 Metabolite - 1465 
                 35 
                 0.7433 
                 0.6231 
                 −4% 
               
               
                 6852 
                 Metabolite - 1498 
                 35 
                 0.3324 
                 0.481 
                 15% 
               
               
                 6987 
                 Metabolite - 1573 
                 35 
                 0.8266 
                 0.6482 
                 −4% 
               
               
                 7029 
                 Metabolite - 1597 
                 35 
                 0.6293 
                 0.6006 
                 3% 
               
               
                 7081 
                 Metabolite - 1609 
                 35 
                 0.118 
                 0.327 
                 −16% 
               
               
                 7177 
                 Metabolite - 1656 
                 35 
                 0.3641 
                 0.481 
                 15% 
               
               
                 7359 
                 n-acetyl-L-aspartic acid 
                 35 
                 0.0139 
                 0.1266 
                 −23% 
               
               
                 7446 
                 p-hydroxybenzaldehyde 
                 35 
                 0.3129 
                 0.481 
                 −9% 
               
               
                 7595 
                 Metabolite - 1817 
                 35 
                 0.0951 
                 0.3035 
                 24% 
               
               
                 7639 
                 oxalic acid 
                 35 
                 0.0942 
                 0.3035 
                 14% 
               
               
                 7644 
                 Metabolite - 1831-possible-Cl- 
                 35 
                 0.026 
                 0.1507 
                 −61% 
               
               
                   
                 adduct-of-citrulline 
               
               
                 7650 
                 Metabolite - 1834 
                 35 
                 0.0722 
                 0.2829 
                 −35% 
               
               
                 7652 
                 Metabolite - 1835 
                 35 
                 0.4205 
                 0.5151 
                 11% 
               
               
                 7654 
                 Metabolite - 1836 
                 35 
                 0.0891 
                 0.295 
                 −28% 
               
               
                 7660 
                 Metabolite - 1839 
                 35 
                 0.0218 
                 0.1462 
                 −45% 
               
               
                 7672 
                 Metabolite - 1843 
                 35 
                 0.9787 
                 0.6778 
                 −1% 
               
               
                 7933 
                 Metabolite - 1911 
                 35 
                 0.4204 
                 0.5151 
                 25% 
               
               
                 7935 
                 paraxanthine 
                 35 
                 0.0203 
                 0.1462 
                 −41% 
               
               
                 7941 
                 Metabolite - 1914 
                 35 
                 0.3503 
                 0.481 
                 32% 
               
               
                 7944 
                 Metabolite - 1915 
                 35 
                 0.8018 
                 0.6385 
                 15% 
               
               
                 7957 
                 trans-2-3-4-trimethoxycinnamic 
                 35 
                 0.3149 
                 0.481 
                 35% 
               
               
                   
                 acid 
               
               
                 8091 
                 glycocholic acid 
                 35 
                 0.9047 
                 0.6568 
                 −5% 
               
               
                 8176 
                 Metabolite - 1974 
                 35 
                 0.8572 
                 0.6522 
                 4% 
               
               
                 8189 
                 Metabolite - 1977 
                 35 
                 0.1838 
                 0.3851 
                 −12% 
               
               
                 8196 
                 Metabolite - 1979-Cl-adduct-of- 
                 35 
                 0.9459 
                 0.6641 
                 1% 
               
               
                   
                 isobar-19 
               
               
                 8217 
                 Metabolite - 1983 
                 35 
                 0.3016 
                 0.481 
                 246% 
               
               
                 8300 
                 Metabolite - 1988 
                 35 
                 0.01 
                 0.0976 
                 −30% 
               
               
                 8336 
                 Metabolite - 2005 
                 35 
                 0.0359 
                 0.1905 
                 −26% 
               
               
                 8404 
                 Metabolite - 2027 
                 35 
                 0.1676 
                 0.3788 
                 −14% 
               
               
                 8649 
                 Metabolite - 2053 
                 35 
                 0.7092 
                 0.6136 
                 −5% 
               
               
                 8669 
                 Metabolite - 2055 
                 35 
                 0.8342 
                 0.6512 
                 4% 
               
               
                 8677 
                 Metabolite - 2056 
                 35 
                 0.1623 
                 0.3779 
                 −15% 
               
               
                 8796 
                 Metabolite - 2074 
                 35 
                 0.9322 
                 0.6641 
                 2% 
               
               
                 8959 
                 Metabolite - 2100 
                 35 
                 0.6011 
                 0.5883 
                 4% 
               
               
                 9007 
                 Metabolite - 2108 
                 35 
                 0.0055 
                 0.0777 
                 −29% 
               
               
                 9024 
                 Metabolite - 2111 
                 35 
                 0.3265 
                 0.481 
                 −15% 
               
               
                 9092 
                 Metabolite - 2129 
                 35 
                 0.8607 
                 0.6522 
                 −4% 
               
               
                 9106 
                 Metabolite - 2130 
                 35 
                 0.0964 
                 0.3035 
                 72% 
               
               
                 9130 
                 Metabolite - 2139 
                 35 
                 0.5099 
                 0.547 
                 7% 
               
               
                 9137 
                 Metabolite - 2141 
                 35 
                 0.0052 
                 0.0777 
                 −43% 
               
               
                 9491 
                 Metabolite - 2185 
                 35 
                 0.6878 
                 0.6107 
                 4% 
               
               
                 9748 
                 Metabolite - 2212 
                 35 
                 0.2255 
                 0.4256 
                 19% 
               
               
                 10087 
                 Metabolite - 2249 
                 35 
                 0.6409 
                 0.6006 
                 −6% 
               
               
                 10092 
                 Metabolite - 2250 
                 35 
                 0.4987 
                 0.5413 
                 18% 
               
               
                 10122 
                 Metabolite - 2254 
                 35 
                 0.1171 
                 0.327 
                 −39% 
               
               
                 10143 
                 Metabolite - 2255- 
                 35 
                 0.1844 
                 0.3851 
                 139% 
               
               
                   
                 hydroxyproline-form-of- 
               
               
                   
                 bradykinin 
               
               
                 10145 
                 Metabolite - 2256 
                 35 
                 0.862 
                 0.6522 
                 −3% 
               
               
                 10245 
                 Metabolite - 2269- 
                 35 
                 0.2698 
                 0.4695 
                 34% 
               
               
                 10317 
                 Metabolite - 2279 
                 35 
                 0.3109 
                 0.481 
                 −24% 
               
               
                 10327 
                 Metabolite - 2281 
                 35 
                 0.4355 
                 0.5189 
                 −24% 
               
               
                 10378 
                 Metabolite - 2287 
                 35 
                 0.1438 
                 0.3664 
                 346% 
               
               
                 10438 
                 gamma-glu-leu 
                 35 
                 0.4822 
                 0.5344 
                 −6% 
               
               
                 10461 
                 Metabolite - 2313 
                 35 
                 0.5649 
                 0.5664 
                 −6% 
               
               
                 10476 
                 Metabolite - 2316 
                 35 
                 0.2043 
                 0.4036 
                 51% 
               
               
                 10544 
                 Metabolite - 2329 
                 35 
                 1.00E−04 
                 0.0086 
                 −42% 
               
               
                 10551 
                 Metabolite - 2347 
                 35 
                 0.3563 
                 0.481 
                 30% 
               
               
                 10604 
                 Metabolite - 2370 
                 35 
                 0.8174 
                 0.6449 
                 4% 
               
               
                 10629 
                 Metabolite - 2386 
                 35 
                 0.516 
                 0.5502 
                 −14% 
               
               
                 10644 
                 Metabolite - 2387 
                 35 
                 0.5362 
                 0.5577 
                 −32% 
               
               
                 10655 
                 Metabolite - 2388 
                 35 
                 0.1466 
                 0.3699 
                 11% 
               
               
                 10667 
                 Metabolite - 2389 
                 35 
                 0.0776 
                 0.291 
                 186% 
               
               
                 10672 
                 Metabolite - 2390 
                 35 
                 0.0718 
                 0.2829 
                 −27% 
               
               
                 10692 
                 Metabolite - 2391 
                 35 
                 0.0982 
                 0.3052 
                 −12% 
               
               
                 10698 
                 Metabolite - 2392 
                 35 
                 0.6996 
                 0.6131 
                 −15% 
               
               
                 10737 
                 Isobar-1-includes-mannose- 
                 35 
                 0.8978 
                 0.6568 
                 −2% 
               
               
                   
                 fructose-glucose-galactose-alpha- 
               
               
                   
                 L-sorbopyranose-Inositol-D- 
               
               
                   
                 allose-D--altrose-D-psicone 
               
               
                 10739 
                 Metabolite - 2407 
                 35 
                 0.0093 
                 0.0976 
                 48% 
               
               
                 10741 
                 Isobar-2-includes-2- 
                 35 
                 0.5412 
                 0.5606 
                 −15% 
               
               
                   
                 aminoisobutyric acid-3-amino- 
               
               
                   
                 isobutyrate-2-amino-butyrate-4- 
               
               
                   
                 aminobutanoic acid- 
               
               
                   
                 dimethylglycine-choline- 
               
               
                 10743 
                 Isobar-4-includes-Gluconic 
                 35 
                 0.3542 
                 0.481 
                 14% 
               
               
                   
                 acid-DL-arabinose-D-ribose-L- 
               
               
                   
                 xylose-DL-lyxose-D-xylulose 
               
               
                 10744 
                 Isobar-5-includes-asparagine- 
                 35 
                 0.1653 
                 0.3788 
                 17% 
               
               
                   
                 ornithine-gly-gly 
               
               
                 10746 
                 Isobar-6-includes-valine-betaine 
                 35 
                 0.0606 
                 0.2681 
                 −8% 
               
               
                 10753 
                 Isobar-9-includes-galactinol- 
                 35 
                 0.7716 
                 0.6377 
                 −6% 
               
               
                   
                 dihydrate-turanose-kojibiose-D- 
               
               
                   
                 leucrose-lactulose-sophorose- 
               
               
                   
                 sucrose-beta-D-lactose-D- 
               
               
                   
                 trehalose-D-cellobiose-D- 
               
               
                   
                 Maltose-palatinose-melibiose- 
               
               
                   
                 alpha-D-lactose 
               
               
                 10782 
                 Metabolite - 2486 
                 35 
                 0.6665 
                 0.6048 
                 −8% 
               
               
                 10785 
                 Metabolite - 2506 
                 35 
                 0.1515 
                 0.3712 
                 −39% 
               
               
                 10787 
                 Metabolite - 2507 
                 35 
                 0.2156 
                 0.4171 
                 −34% 
               
               
                 10825 
                 Metabolite - 2546 
                 35 
                 0.4358 
                 0.5189 
                 −13% 
               
               
                 11053 
                 Metabolite - 2567 
                 35 
                 0.5492 
                 0.5628 
                 6% 
               
               
                 11111 
                 Metabolite - 2592 
                 35 
                 0.3309 
                 0.481 
                 −41% 
               
               
                 11219 
                 Metabolite - 2686 
                 35 
                 0.9155 
                 0.6628 
                 1% 
               
               
                 11222 
                 Metabolite - 2688 
                 35 
                 0.6923 
                 0.6112 
                 6% 
               
               
                 11323 
                 Metabolite - 2711 
                 35 
                 0.0036 
                 0.0655 
                 −21% 
               
               
                 11438 
                 phosphate 
                 50 
                 0.9259 
                 0.6628 
                 −1% 
               
               
                 11499 
                 Metabolite - 2753 
                 35 
                 0.6692 
                 0.6048 
                 −5% 
               
               
                 11777 
                 glycine 
                 50 
                 0.1082 
                 0.3168 
                 −16% 
               
               
                 11813 
                 Metabolite - 2809 
                 35 
                 0.7365 
                 0.6215 
                 −7% 
               
               
                 12035 
                 nonanate 
                 50 
                 0.4925 
                 0.5413 
                 3% 
               
               
                 12109 
                 Metabolite - 2853 
                 35 
                 0.6348 
                 0.6006 
                 −8% 
               
               
                 12298 
                 Metabolite - 2867 
                 35 
                 0.1809 
                 0.3851 
                 −47% 
               
               
                 12444 
                 Metabolite - 2888-possible- 
                 35 
                 0.3955 
                 0.4965 
                 13% 
               
               
                   
                 sulfated-Rosiglitazone 
               
               
                 12478 
                 Metabolite - 2898 
                 35 
                 0.2404 
                 0.4472 
                 −36% 
               
               
                 12532 
                 Metabolite - 2914 
                 50 
                 0.2774 
                 0.4695 
                 2% 
               
               
                 12533 
                 Metabolite - 2915 
                 50 
                 0.4585 
                 0.5239 
                 7% 
               
               
                 12543 
                 2-hydroxy-butanoic acid 
                 50 
                 0.1732 
                 0.3828 
                 −17% 
               
               
                 12562 
                 Metabolite - 2955 
                 50 
                 0.8848 
                 0.6555 
                 1% 
               
               
                 12593 
                 Metabolite - 2973 
                 50 
                 0.8416 
                 0.6512 
                 1% 
               
               
                 12594 
                 Metabolite - 2974 
                 50 
                 0.1138 
                 0.3224 
                 11% 
               
               
                 12601 
                 Metabolite - 2978 
                 50 
                 0.0765 
                 0.291 
                 23% 
               
               
                 12625 
                 Metabolite - 3002 
                 50 
                 0.0539 
                 0.2523 
                 −21% 
               
               
                 12626 
                 Metabolite - 3003 
                 50 
                 0.9736 
                 0.6761 
                 0% 
               
               
                 12627 
                 Metabolite - 3004 
                 50 
                 0.9538 
                 0.6641 
                 −1% 
               
               
                 12639 
                 Metabolite - 3012 
                 50 
                 0.384 
                 0.4882 
                 7% 
               
               
                 12641 
                 meso-erythritol 
                 50 
                 0.1016 
                 0.3119 
                 −16% 
               
               
                 12644 
                 Metabolite - 3016 
                 50 
                 0.1504 
                 0.3712 
                 −9% 
               
               
                 12645 
                 Metabolite - 3017 
                 50 
                 0.2449 
                 0.4523 
                 15% 
               
               
                 12647 
                 Metabolite - 3019 
                 50 
                 0.232 
                 0.4348 
                 11% 
               
               
                 12648 
                 Metabolite - 3020 
                 50 
                 0.5697 
                 0.5664 
                 7% 
               
               
                 12650 
                 Metabolite - 3022 
                 50 
                 0.6591 
                 0.6042 
                 5% 
               
               
                 12656 
                 Metabolite - 3025 
                 50 
                 0.3225 
                 0.481 
                 9% 
               
               
                 12658 
                 Metabolite - 3026 
                 50 
                 0.321 
                 0.481 
                 10% 
               
               
                 12663 
                 Metabolite - 3030 
                 50 
                 0.0082 
                 0.0976 
                 22% 
               
               
                 12666 
                 Metabolite - 3033 
                 50 
                 0.0244 
                 0.1479 
                 14% 
               
               
                 12673 
                 Metabolite - 3040 
                 50 
                 0.0517 
                 0.2487 
                 27% 
               
               
                 12682 
                 Metabolite - 3044 
                 35 
                 0.5288 
                 0.5577 
                 −8% 
               
               
                 12719 
                 Metabolite - 3055 
                 35 
                 0.4505 
                 0.5239 
                 21% 
               
               
                 12720 
                 Metabolite - 3056 
                 35 
                 0.7025 
                 0.6131 
                 −3% 
               
               
                 12726 
                 Metabolite - 3058 
                 50 
                 0.4992 
                 0.5413 
                 12% 
               
               
                 12739 
                 1-5-anhydro-D-glucitol 
                 50 
                 0.3236 
                 0.481 
                 −12% 
               
               
                 12751 
                 Metabolite - 3073 
                 50 
                 0.1743 
                 0.3828 
                 23% 
               
               
                 12753 
                 Metabolite - 3074 
                 50 
                 0.136 
                 0.3538 
                 −39% 
               
               
                 12754 
                 Metabolite - 3075 
                 50 
                 0.6421 
                 0.6006 
                 6% 
               
               
                 12756 
                 Metabolite - 3077 
                 50 
                 0.5522 
                 0.5628 
                 6% 
               
               
                 12757 
                 Metabolite - 3078 
                 50 
                 0.4196 
                 0.5151 
                 9% 
               
               
                 12761 
                 Metabolite - 3081 
                 50 
                 0.4686 
                 0.5282 
                 −8% 
               
               
                 12765 
                 inositol 
                 50 
                 0.2758 
                 0.4695 
                 −12% 
               
               
                 12768 
                 Metabolite - 3088 
                 50 
                 0.0202 
                 0.1462 
                 38% 
               
               
                 12769 
                 Metabolite - 3089 
                 50 
                 0.2713 
                 0.4695 
                 −14% 
               
               
                 12771 
                 Metabolite - 3091 
                 50 
                 0.2132 
                 0.4171 
                 48% 
               
               
                 12773 
                 Metabolite - 3093 
                 50 
                 0.7501 
                 0.6267 
                 −5% 
               
               
                 12774 
                 Metabolite - 3094 
                 50 
                 0.5302 
                 0.5577 
                 −7% 
               
               
                 12777 
                 Metabolite - 3097 
                 50 
                 0.9998 
                 0.6849 
                 0% 
               
               
                 12780 
                 Metabolite - 3098 
                 50 
                 0.0769 
                 0.291 
                 31% 
               
               
                 12781 
                 Metabolite - 3099 
                 50 
                 0.8957 
                 0.6568 
                 2% 
               
               
                 12784 
                 Metabolite - 3102 
                 50 
                 0.3579 
                 0.481 
                 −7% 
               
               
                 12790 
                 Metabolite - 3108 
                 50 
                 0.8722 
                 0.6522 
                 1% 
               
               
                 12876 
                 Metabolite - 3125 
                 35 
                 0.4287 
                 0.5189 
                 −6% 
               
               
                 12912 
                 Metabolite - 3129 
                 35 
                 0.9973 
                 0.6849 
                 0% 
               
               
                 12924 
                 Metabolite - 3131 
                 35 
                 0.2901 
                 0.4739 
                 29% 
               
               
                 12931 
                 DL-hexanoyl-carnitine 
                 35 
                 0.7104 
                 0.6136 
                 −3% 
               
               
                 12960 
                 Metabolite - 3134 
                 35 
                 0.6932 
                 0.6112 
                 −11% 
               
               
                 12969 
                 Metabolite - 3135 
                 35 
                 0.7666 
                 0.6364 
                 10% 
               
               
                 13018 
                 Metabolite - 3138 
                 35 
                 0.1116 
                 0.3215 
                 −20% 
               
               
                 13038 
                 Metabolite - 3143 
                 35 
                 0.1583 
                 0.3769 
                 −17% 
               
               
                 13065 
                 Metabolite - 3146 
                 35 
                 0.0835 
                 0.2916 
                 −33% 
               
               
                 13104 
                 Metabolite - 3160 
                 35 
                 0.1779 
                 0.3843 
                 −15% 
               
               
                 13142 
                 Metabolite - 3165 
                 35 
                 0.2842 
                 0.4702 
                 −7% 
               
               
                 13146 
                 Metabolite - 3166 
                 35 
                 0.9041 
                 0.6568 
                 −3% 
               
               
                 13148 
                 Metabolite - 3167 
                 35 
                 0.9239 
                 0.6628 
                 1% 
               
               
                 13179 
                 possible-Metabolite - 3176- 
                 35 
                 0.1352 
                 0.3538 
                 28% 
               
               
                   
                 possible-creatine 
               
               
                 13208 
                 Metabolite - 3181 
                 35 
                 0.5937 
                 0.5841 
                 −6% 
               
               
                 13211 
                 Metabolite - 3182 
                 35 
                 0.649 
                 0.6015 
                 11% 
               
               
                 13214 
                 Metabolite - 3183-possible- 
                 35 
                 0.946 
                 0.6641 
                 1% 
               
               
                   
                 gamma-L-glutamyl-L- 
               
               
                   
                 phenylalanine 
               
               
                 13217 
                 Metabolite - 3184 
                 35 
                 0.3141 
                 0.481 
                 −13% 
               
               
                 13249 
                 Metabolite - 3215 
                 35 
                 0.2706 
                 0.4695 
                 −13% 
               
               
                 13251 
                 Metabolite - 3216 
                 35 
                 0.2161 
                 0.4171 
                 −16% 
               
               
                 13257 
                 Metabolite - 3218 
                 35 
                 0.8158 
                 0.6449 
                 −4% 
               
               
                 13342 
                 Metabolite - 3243 
                 35 
                 0.9895 
                 0.6834 
                 0% 
               
               
                 13448 
                 Metabolite - 3303 
                 35 
                 0.0146 
                 0.128 
                 −17% 
               
               
                 13459 
                 Metabolite - 3305 
                 35 
                 1.00E−04 
                 0.0086 
                 −59% 
               
               
                 13484 
                 Metabolite - 3309 
                 35 
                 0.0639 
                 0.2681 
                 −27% 
               
               
                 13505 
                 Metabolite - 3313 
                 35 
                 0.3298 
                 0.481 
                 −38% 
               
               
                 13509 
                 Metabolite - 3314 
                 35 
                 0.1312 
                 0.3519 
                 −19% 
               
               
                 13534 
                 Metabolite - 3320-possible- 
                 35 
                 0.556 
                 0.5628 
                 −21% 
               
               
                   
                 pimpinellin-or- 
               
               
                   
                 tetrahydroxybenzophenone 
               
               
                 13545 
                 Metabolite - 3322 
                 35 
                 5.00E−04 
                 0.0178 
                 −39% 
               
               
                 13589 
                 Metabolite - 3327 
                 35 
                 5.00E−04 
                 0.0178 
                 −52% 
               
               
                 13775 
                 Metabolite - 3370 
                 35 
                 0.4705 
                 0.5282 
                 −7% 
               
               
                 13803 
                 Metabolite - 3377 
                 35 
                 0 
                 0.0026 
                 −64% 
               
               
                 13904 
                 Metabolite - 3402 
                 35 
                 0.0047 
                 0.0777 
                 −38% 
               
               
                 14027 
                 Metabolite - 3426 
                 35 
                 0.5712 
                 0.5664 
                 −2% 
               
               
                 14084 
                 Metabolite - 3436 
                 35 
                 0.8882 
                 0.6558 
                 2% 
               
               
                 14117 
                 Metabolite - 3441 
                 35 
                 0.4955 
                 0.5413 
                 −6% 
               
               
                 14239 
                 Metabolite - 3474 
                 35 
                 0.168 
                 0.3788 
                 20% 
               
               
                 14249 
                 Metabolite - 3476 
                 35 
                 0.7254 
                 0.6178 
                 −8% 
               
               
                 14368 
                 Metabolite - 3489 
                 35 
                 0.1059 
                 0.3151 
                 −35% 
               
               
                 14439 
                 Metabolite - 3498 
                 35 
                 0.4571 
                 0.5239 
                 9% 
               
               
                 14495 
                 Metabolite - 3534 
                 35 
                 0.1123 
                 0.3215 
                 −23% 
               
               
                 14595 
                 Metabolite - 3576 
                 35 
                 0.3216 
                 0.481 
                 19% 
               
               
                 14608 
                 Metabolite - 3578 
                 35 
                 0.3148 
                 0.481 
                 23% 
               
               
                 14639 
                 Metabolite - 3603 
                 35 
                 0.0022 
                 0.0503 
                 40% 
               
               
                 14640 
                 Metabolite - 3604 
                 35 
                 0.6656 
                 0.6048 
                 12% 
               
               
                 14672 
                 Metabolite - 3615 
                 35 
                 0.8695 
                 0.6522 
                 3% 
               
               
                 14715 
                 Metabolite - 3653-possible- 
                 35 
                 0.7021 
                 0.6131 
                 13% 
               
               
                   
                 stachydrine- 
               
               
                 14766 
                 Metabolite - 3670 
                 35 
                 0.5739 
                 0.5668 
                 −5% 
               
               
                 14785 
                 isobar-glycochenodeoxycholic 
                 35 
                 0.6413 
                 0.6006 
                 −12% 
               
               
                   
                 acid-glycodeoxycholic acid 
               
               
                 14787 
                 Metabolite - 3698 
                 35 
                 0.798 
                 0.6385 
                 −4% 
               
               
                 14837 
                 Metabolite - 3707 
                 35 
                 0.0965 
                 0.3035 
                 108% 
               
               
                 14961 
                 Metabolite - 3752 
                 35 
                 0.2823 
                 0.4701 
                 145% 
               
               
                 15000 
                 Metabolite - 3758 
                 35 
                 0.123 
                 0.3334 
                 −38% 
               
               
                 15017 
                 Metabolite - 3761 
                 35 
                 0.8844 
                 0.6555 
                 −2% 
               
               
                 15032 
                 Metabolite - 3765 
                 35 
                 0.6458 
                 0.6006 
                 −11% 
               
               
                 15063 
                 Metabolite - 3772 
                 35 
                 0.0788 
                 0.291 
                 −15% 
               
               
                 15113 
                 Metabolite - 3783 
                 35 
                 0.4349 
                 0.5189 
                 12% 
               
               
                 15122 
                 glycerol 
                 50 
                 0.0247 
                 0.1479 
                 −14% 
               
               
                 15128 
                 DL-homocysteine 
                 35 
                 0.3684 
                 0.481 
                 −11% 
               
               
                 15129 
                 D-alanyl-D-alanine 
                 35 
                 0.8683 
                 0.6522 
                 −2% 
               
               
                 15211 
                 Metabolite - 3807 
                 35 
                 0.2961 
                 0.4806 
                 −6% 
               
               
                 15220 
                 Metabolite - 3813 
                 35 
                 0.0871 
                 0.295 
                 −23% 
               
               
                 15227 
                 Metabolite - 3816 
                 35 
                 0.8378 
                 0.6512 
                 −3% 
               
               
                 15251 
                 Metabolite - 3830 
                 35 
                 0.0863 
                 0.295 
                 −24% 
               
               
                 15253 
                 Metabolite - 3832-possible- 
                 35 
                 0.0475 
                 0.2374 
                 −49% 
               
               
                   
                 phenol-sulfate 
               
               
                 15278 
                 Metabolite - 3843 
                 35 
                 0.0309 
                 0.1711 
                 −17% 
               
               
                 15319 
                 DL-phenyllactic acid 
                 35 
                 0.2786 
                 0.4695 
                 −22% 
               
               
                 15326 
                 Metabolite - 3879 
                 35 
                 0.6363 
                 0.6006 
                 28% 
               
               
                 15328 
                 azelaic acid 
                 35 
                 0.1571 
                 0.3769 
                 −10% 
               
               
                 15336 
                 tartaric acid 
                 35 
                 0.0214 
                 0.1462 
                 −38% 
               
               
                 15365 
                 sn-Glycerol-3-phosphate 
                 50 
                 0.5069 
                 0.547 
                 −5% 
               
               
                 15389 
                 Metabolite - 3900 
                 35 
                 0.0294 
                 0.1667 
                 −14% 
               
               
                 15500 
                 carnitine 
                 35 
                 0.197 
                 0.3977 
                 10% 
               
               
                 15529 
                 Metabolite - 3951 
                 35 
                 0.6687 
                 0.6048 
                 −3% 
               
               
                 15535 
                 Metabolite - 3955 
                 35 
                 0.4421 
                 0.5216 
                 27% 
               
               
                 15606 
                 Metabolite - 3968 
                 35 
                 0.8468 
                 0.6519 
                 −4% 
               
               
                 15612 
                 Metabolite - 3972 
                 35 
                 0.3503 
                 0.481 
                 11% 
               
               
                 15626 
                 Metabolite - 3977 
                 35 
                 0.0207 
                 0.1462 
                 −17% 
               
               
                 15677 
                 3-methyl-L-histidine 
                 35 
                 0.3568 
                 0.481 
                 −6% 
               
               
                 15681 
                 4-Guanidinobutanoic acid 
                 35 
                 0.8904 
                 0.6558 
                 −2% 
               
               
                 15683 
                 4-methyl-2-oxopentanoate 
                 50 
                 0.1063 
                 0.3151 
                 −16% 
               
               
                 15704 
                 heptanedioic acid 
                 35 
                 0.1218 
                 0.3334 
                 47% 
               
               
                 15744 
                 N-N-dimethylarginine 
                 35 
                 0.3455 
                 0.481 
                 −8% 
               
               
                 15753 
                 hippuric acid 
                 35 
                 0.6581 
                 0.6042 
                 −9% 
               
               
                 15991 
                 L-alpha- 
                 35 
                 0.3514 
                 0.481 
                 −18% 
               
               
                   
                 glycerophosphorylcholine 
               
               
                 16002 
                 Metabolite - 3992-possible-Cl- 
                 35 
                 0.643 
                 0.6006 
                 3% 
               
               
                   
                 adduct-of-Formate-dimer 
               
               
                 16016 
                 Metabolite - 3994 
                 35 
                 0.7835 
                 0.6385 
                 −8% 
               
               
                 16071 
                 Metabolite - 4020 
                 50 
                 0.7967 
                 0.6385 
                 −1% 
               
               
                 16091 
                 Metabolite - 4031-possible- 
                 35 
                 0.0804 
                 0.2916 
                 −12% 
               
               
                   
                 norlevorphenol- 
               
               
                   
                 isobutylphendienamide- 
               
               
                   
                 amprolium 
               
               
                 16107 
                 lysine 
                 50 
                 0.1771 
                 0.3843 
                 −12% 
               
               
                 16137 
                 Metabolite - 4078 
                 35 
                 0.2647 
                 0.4695 
                 −19% 
               
               
                 16161 
                 gamma-glutamyl-glutamic acid 
                 35 
                 0.9512 
                 0.6641 
                 0% 
               
               
                 16186 
                 Metabolite - 4096-possible- 
                 35 
                 0.4824 
                 0.5344 
                 19% 
               
               
                   
                 gamma-glu-gly-leu- 
               
               
                 16226 
                 Isobar-28-includes-L-threonine- 
                 35 
                 0.1998 
                 0.3977 
                 14% 
               
               
                   
                 L-allothreonine-L-homoserine- 
               
               
                   
                 S-4-amino-2-hydroxybutyric 
               
               
                   
                 acid 
               
               
                 16231 
                 Isobar-20-includes-fumaric 
                 35 
                 0.5237 
                 0.5561 
                 12% 
               
               
                   
                 acid-3-methyl-2-oxobutanoate 
               
               
                 16232 
                 Isobar-17-includes-arginine-N- 
                 35 
                 0.0125 
                 0.1175 
                 36% 
               
               
                   
                 alpha-acetyl-ornithine 
               
               
                 16233 
                 Isobar-13-includes-5-keto-D- 
                 35 
                 0.1598 
                 0.3771 
                 −19% 
               
               
                   
                 gluconic acid-2-keto-L-gulonic 
               
               
                   
                 acid-D-glucuronic acid-D- 
               
               
                   
                 galacturonic acid 
               
               
                 16235 
                 Isobar-19-includes-D-saccharic 
                 35 
                 0.5502 
                 0.5628 
                 11% 
               
               
                   
                 acid-1-5-anhydro-D-glucitol-2- 
               
               
                   
                 deoxy-D-galactose-2-deoxy-D- 
               
               
                   
                 glucose-L-fucose-L-rhamnose 
               
               
                 16237 
                 Isobar-25-includes-L-gulono-1- 
                 35 
                 0.7148 
                 0.6154 
                 −8% 
               
               
                   
                 4-lactone-glucono-gamma- 
               
               
                   
                 lactone- 
               
               
                 16241 
                 Isobar-30-includes- 
                 35 
                 0.6804 
                 0.6106 
                 −6% 
               
               
                   
                 maltotetraose-stachyose 
               
               
                 16243 
                 L-kynurenine 
                 35 
                 0.7838 
                 0.6385 
                 −3% 
               
               
                 16244 
                 Isobar-21-includes-gamma- 
                 35 
                 0.6805 
                 0.6106 
                 7% 
               
               
                   
                 aminobutyryl-L-histidine-L- 
               
               
                   
                 anserine 
               
               
                 16246 
                 Isobar-18-includes-D-fructose- 
                 35 
                 0.8566 
                 0.6522 
                 4% 
               
               
                   
                 1-phosphate-beta-D-fructose-6- 
               
               
                   
                 phosphate 
               
               
                 16279 
                 Isobar-36-includes-D-sorbitol-6- 
                 35 
                 0.3438 
                 0.481 
                 −13% 
               
               
                   
                 phosphate-mannitol-1-phosphate 
               
               
                 16290 
                 Metabolite - 4133 
                 50 
                 0.6833 
                 0.6107 
                 5% 
               
               
                 16308 
                 Metabolite - 4147 
                 50 
                 0.0642 
                 0.2681 
                 −24% 
               
               
                 16330 
                 Metabolite - 4163 
                 35 
                 0.4532 
                 0.5239 
                 −12% 
               
               
                 16337 
                 Metabolite - 4167 
                 35 
                 0.2792 
                 0.4695 
                 −17% 
               
               
                 16462 
                 Metabolite - 4234 
                 35 
                 0.4546 
                 0.5239 
                 −8% 
               
               
                 16471 
                 Metabolite - 4238 
                 35 
                 0.9246 
                 0.6628 
                 2% 
               
               
                 16508 
                 Metabolite - 4272 
                 50 
                 0.3504 
                 0.481 
                 −12% 
               
               
                 16621 
                 Metabolite - 4355 
                 50 
                 0.3773 
                 0.4856 
                 −17% 
               
               
                 16653 
                 Metabolite - 4361 
                 50 
                 0.3706 
                 0.481 
                 17% 
               
               
                 16666 
                 Metabolite - 4365 
                 50 
                 0.7897 
                 0.6385 
                 −4% 
               
               
                 16824 
                 iminodiacetic acid 
                 50 
                 0.041 
                 0.213 
                 −26% 
               
               
                 16829 
                 Metabolite - 4503 
                 50 
                 0.8049 
                 0.639 
                 −7% 
               
               
                 16848 
                 Metabolite - 4511 
                 50 
                 0.0692 
                 0.2829 
                 −25% 
               
               
                 16952 
                 Metabolite - 4593 
                 50 
                 0.6542 
                 0.604 
                 2% 
               
               
                 17028 
                 Metabolite - 4611 
                 50 
                 0.3655 
                 0.481 
                 −6% 
               
               
                 17328 
                 Metabolite - 4768 
                 50 
                 0.7791 
                 0.6385 
                 −7% 
               
               
                 17330 
                 Metabolite - 4769 
                 50 
                 0.1385 
                 0.3566 
                 17% 
               
               
                 17359 
                 Metabolite - 4791 
                 50 
                 0.8812 
                 0.6555 
                 −5% 
               
               
                 17388 
                 Metabolite - 4795 
                 50 
                 0.3033 
                 0.481 
                 22% 
               
               
                 17614 
                 Metabolite - 4966 
                 50 
                 0.3248 
                 0.481 
                 11% 
               
               
                 17627 
                 Metabolite - 4986 
                 50 
                 0.6096 
                 0.59 
                 12% 
               
               
                 18118 
                 Metabolite - 5346 
                 50 
                 0.6124 
                 0.59 
                 −6% 
               
               
                 18146 
                 Metabolite - 5366 
                 50 
                 0.6449 
                 0.6006 
                 7% 
               
               
                 18232 
                 Metabolite - 5403 
                 50 
                 0.2718 
                 0.4695 
                 10% 
               
               
                 18316 
                 Metabolite - 5437 
                 50 
                 0.4383 
                 0.5195 
                 −19% 
               
               
                 18335 
                 D-quinic acid 
                 50 
                 0.0891 
                 0.295 
                 −42% 
               
               
                 18349 
                 DL-indole-3-lactic acid 
                 50 
                 5.00E−04 
                 0.0178 
                 −25% 
               
               
                 18868 
                 Metabolite - 5847 
                 50 
                 0.4666 
                 0.5282 
                 −15% 
               
               
                 18926 
                 Metabolite - 5906 
                 50 
                 0.3425 
                 0.481 
                 −27% 
               
               
                 18929 
                 Metabolite - 5907 
                 50 
                 0.8229 
                 0.6473 
                 2% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 8 
               
             
             
               
                   
               
               
                 Plasma Metabolite Biomarkers to distinguish Lower Grade PCA from 
               
               
                 Higher Grade PCA. 
               
             
          
           
               
                   
                   
                   
                   
                   
                 % Change 
               
               
                   
                   
                   
                   
                   
                 in Higher 
               
               
                 COMP_ID 
                 COMPOUND 
                 LIB_ID 
                 p-value 
                 q-value 
                 PCA 
               
               
                   
               
             
          
           
               
                 53 
                 glutamine 
                 50 
                 0.2081 
                 0.4944 
                 −13% 
               
               
                 54 
                 tryptophan 
                 50 
                 0.0734 
                 0.3431 
                 −13% 
               
               
                 57 
                 glutamic acid 
                 50 
                 0.3386 
                 0.6063 
                 −13% 
               
               
                 59 
                 histidine 
                 50 
                 0.742 
                 0.7437 
                 −3% 
               
               
                 60 
                 leucine 
                 50 
                 0.015 
                 0.154 
                 −19% 
               
               
                 63 
                 cholesterol 
                 50 
                 0.19 
                 0.4682 
                 −9% 
               
               
                 64 
                 phenylalanine 
                 35 
                 0.1602 
                 0.4579 
                 −5% 
               
               
                 513 
                 creatinine 
                 35 
                 0.9764 
                 0.7893 
                 0% 
               
               
                 527 
                 lactate 
                 50 
                 0.0062 
                 0.0915 
                 −14% 
               
               
                 528 
                 alpha-keto-glutarate 
                 35 
                 0.6988 
                 0.7368 
                 −9% 
               
               
                 541 
                 4-hydroxyphenylacetate 
                 35 
                 0.9884 
                 0.7893 
                 0% 
               
               
                 542 
                 3-hydroxybutanoic acid 
                 50 
                 0.1111 
                 0.4081 
                 −50% 
               
               
                 569 
                 caffeine 
                 35 
                 6.00E−04 
                 0.0433 
                 −70% 
               
               
                 577 
                 fructose 
                 50 
                 0.0966 
                 0.3887 
                 −20% 
               
               
                 581 
                 glucose 
                 50 
                 0.6171 
                 0.7298 
                 −2% 
               
               
                 584 
                 mannose 
                 50 
                 0.9074 
                 0.7713 
                 −1% 
               
               
                 594 
                 niacinamide 
                 35 
                 0.4972 
                 0.666 
                 −18% 
               
               
                 597 
                 phosphoenolpyruvate 
                 35 
                 0.7347 
                 0.7434 
                 −4% 
               
               
                 1105 
                 linoleic acid 
                 50 
                 0.0404 
                 0.2538 
                 −17% 
               
               
                 1107 
                 allantoin 
                 50 
                 0.7673 
                 0.7448 
                 −6% 
               
               
                 1110 
                 arachidonic acid 
                 50 
                 0.6643 
                 0.7368 
                 −6% 
               
               
                 1121 
                 heptadecanoic acid 
                 50 
                 0 
                 0.0036 
                 −27% 
               
               
                 1123 
                 inosine 
                 35 
                 0.972 
                 0.7891 
                 1% 
               
               
                 1125 
                 isoleucine 
                 50 
                 0.0129 
                 0.1407 
                 −19% 
               
               
                 1126 
                 alanine 
                 50 
                 0.0951 
                 0.3887 
                 −15% 
               
               
                 1284 
                 threonine 
                 50 
                 0.3138 
                 0.5918 
                 −8% 
               
               
                 1299 
                 tyrosine 
                 50 
                 0.1559 
                 0.4579 
                 −11% 
               
               
                 1302 
                 methionine 
                 35 
                 0.5223 
                 0.687 
                 −4% 
               
               
                 1303 
                 malic acid 
                 35 
                 0.5527 
                 0.712 
                 −13% 
               
               
                 1336 
                 n-hexadecanoic acid 
                 50 
                 0.0024 
                 0.0649 
                 −20% 
               
               
                 1358 
                 octadecanoic acid 
                 50 
                 9.00E−04 
                 0.0464 
                 −16% 
               
               
                 1365 
                 tetradecanoic acid 
                 50 
                 0.0017 
                 0.0613 
                 −22% 
               
               
                 1366 
                 trans-4-hydroxyproline 
                 50 
                 0.0035 
                 0.0738 
                 −15% 
               
               
                 1413 
                 3-hydroxyphenylacetate 
                 35 
                 0.6788 
                 0.7368 
                 2% 
               
               
                 1414 
                 3-phospho-d-glycerate 
                 35 
                 0.4156 
                 0.6338 
                 −12% 
               
               
                 1415 
                 4-amino-5-methyl-2-1H- 
                 35 
                 0.3 
                 0.5825 
                 −10% 
               
               
                   
                 pyrimidinone 
               
               
                 1431 
                 (p-Hydroxyphenyl)lactic 
                 50 
                 0.0035 
                 0.0738 
                 −27% 
               
               
                   
                 acid 
               
               
                 1432 
                 alphahydroxybenzeneacetic 
                 35 
                 0.8113 
                 0.751 
                 3% 
               
               
                   
                 acid 
               
               
                 1437 
                 succinate 
                 50 
                 0.2184 
                 0.5028 
                 9% 
               
               
                 1444 
                 DL-pipecolic acid 
                 35 
                 0.9642 
                 0.7862 
                 0% 
               
               
                 1480 
                 guanidineacetic acid 
                 35 
                 0.8726 
                 0.7585 
                 −2% 
               
               
                 1493 
                 ornithine 
                 50 
                 0.1811 
                 0.4682 
                 −19% 
               
               
                 1494 
                 5-oxoproline 
                 50 
                 0.0231 
                 0.2124 
                 −12% 
               
               
                 1498 
                 N-6-trimethyl-l-lysine 
                 35 
                 0.7026 
                 0.7368 
                 5% 
               
               
                 1507 
                 palmitoleic acid 
                 50 
                 7.00E−04 
                 0.0433 
                 −44% 
               
               
                 1508 
                 pantothenic acid 
                 35 
                 0.182 
                 0.4682 
                 −31% 
               
               
                 1519 
                 sucrose 
                 50 
                 0.9548 
                 0.7862 
                 −2% 
               
               
                 1557 
                 3-methylglutaric acid 
                 35 
                 0.19 
                 0.4682 
                 −10% 
               
               
                 1561 
                 alpha-tocopherol 
                 50 
                 0.8757 
                 0.759 
                 −6% 
               
               
                 1564 
                 citric acid 
                 50 
                 0.2758 
                 0.5606 
                 −6% 
               
               
                 1570 
                 oleic acid 
                 50 
                 0.0045 
                 0.0866 
                 −34% 
               
               
                 1572 
                 glyceric acid 
                 50 
                 0.2114 
                 0.4945 
                 17% 
               
               
                 1574 
                 histamine 
                 35 
                 0.8416 
                 0.7585 
                 −4% 
               
               
                 1584 
                 methyl-indole-3-acetate 
                 35 
                 0.2877 
                 0.569 
                 −13% 
               
               
                 1587 
                 N-acetyl-L-leucine 
                 35 
                 0.2729 
                 0.5593 
                 −31% 
               
               
                 1591 
                 N-acetyl-L-valine 
                 35 
                 0.9102 
                 0.7713 
                 1% 
               
               
                 1604 
                 uric acid 
                 35 
                 0.813 
                 0.751 
                 −1% 
               
               
                 1643 
                 fumaric acid 
                 50 
                 0.5872 
                 0.7241 
                 −6% 
               
               
                 1645 
                 n-dodecanoate 
                 50 
                 0.1214 
                 0.4111 
                 −15% 
               
               
                 1648 
                 serine 
                 50 
                 0.0574 
                 0.3133 
                 −14% 
               
               
                 1649 
                 valine 
                 50 
                 0.0074 
                 0.1041 
                 −19% 
               
               
                 1670 
                 urea 
                 50 
                 0.6012 
                 0.7257 
                 3% 
               
               
                 1708 
                 7-8-dihydrofolic acid 
                 35 
                 0.5075 
                 0.673 
                 −20% 
               
               
                 1898 
                 proline 
                 50 
                 0.221 
                 0.5048 
                 −16% 
               
               
                 2078 
                 pyrophosphate 
                 35 
                 0.7583 
                 0.7448 
                 −7% 
               
               
                 2092 
                 catechol 
                 35 
                 0.2733 
                 0.5593 
                 −31% 
               
               
                 2132 
                 citrulline 
                 50 
                 0.3254 
                 0.5955 
                 9% 
               
               
                 2730 
                 gamma-L-glutamyl-L- 
                 35 
                 0.4725 
                 0.6556 
                 16% 
               
               
                   
                 glutamine 
               
               
                 2734 
                 gamma-L-glutamyl-L- 
                 35 
                 0.7177 
                 0.7423 
                 −2% 
               
               
                   
                 tyrosine 
               
               
                 2832 
                 adenosine-5-monophosphate 
                 35 
                 0.3158 
                 0.5918 
                 −14% 
               
               
                 2848 
                 guanosine-5-diphosphate 
                 35 
                 0.445 
                 0.6491 
                 −9% 
               
               
                 3127 
                 hypoxanthine 
                 35 
                 0.948 
                 0.7855 
                 1% 
               
               
                 3138 
                 pyridoxamine-phosphate 
                 35 
                 0.4558 
                 0.6552 
                 −12% 
               
               
                 3147 
                 xanthine 
                 35 
                 0.6472 
                 0.73 
                 13% 
               
               
                 4966 
                 xylitol 
                 35 
                 0.463 
                 0.6556 
                 13% 
               
               
                 5280 
                 biliverdin 
                 35 
                 0.1482 
                 0.4503 
                 −33% 
               
               
                 5331 
                 pyridoxal-phosphate 
                 35 
                 0.0379 
                 0.2538 
                 9% 
               
               
                 5618 
                 Metabolite - 1085-possible- 
                 35 
                 0.0709 
                 0.3425 
                 16% 
               
               
                   
                 isolobinine-or-4-aminoestra- 
               
               
                   
                 1-3-5-10-triene-3-17beta- 
               
               
                   
                 diol 
               
               
                 5628 
                 Metabolite - 1086 
                 35 
                 0.6001 
                 0.7257 
                 −8% 
               
               
                 5669 
                 Metabolite - 1104 
                 35 
                 0.0196 
                 0.1865 
                 −14% 
               
               
                 5687 
                 Metabolite - 1110 
                 35 
                 0.3645 
                 0.6113 
                 37% 
               
               
                 5689 
                 Metabolite - 1111-possible- 
                 35 
                 0.4217 
                 0.6338 
                 −9% 
               
               
                   
                 methylnitronitrosoguanidine- 
               
               
                   
                 or-ethyl- 
               
               
                   
                 thiocarbamoylacetate 
               
               
                 5697 
                 acetylcarnitine- 
                 35 
                 0.262 
                 0.559 
                 −11% 
               
               
                 5717 
                 Metabolite - 1121 
                 35 
                 0.1136 
                 0.4081 
                 17% 
               
               
                 5733 
                 Metabolite - 1127 
                 35 
                 0.0695 
                 0.3413 
                 −20% 
               
               
                 5765 
                 Metabolite - 1142-possible- 
                 35 
                 0.5859 
                 0.7241 
                 −18% 
               
               
                   
                 5-hydroxypentanoate-or- 
               
               
                   
                 beta-hydroxyisovaleric 
               
               
                   
                 acid 
               
               
                 5788 
                 Metabolite - 1183 
                 35 
                 0.3872 
                 0.6303 
                 −55% 
               
               
                 5792 
                 Metabolite - 1185 
                 35 
                 0.0919 
                 0.3869 
                 24% 
               
               
                 5800 
                 Metabolite - 1188 
                 35 
                 0.4258 
                 0.6338 
                 −13% 
               
               
                 6112 
                 Metabolite - 1203-HXGXA 
                 35 
                 0.1905 
                 0.4682 
                 −48% 
               
               
                   
                 in-MTRX 
               
               
                 6130 
                 Metabolite - 1208 
                 35 
                 0.3544 
                 0.6113 
                 −20% 
               
               
                 6136 
                 Metabolite - 1211-possible- 
                 35 
                 0.6994 
                 0.7368 
                 −22% 
               
               
                   
                 IHWESASLLR- 
               
               
                 6144 
                 Metabolite - 1215 
                 35 
                 0.7751 
                 0.7448 
                 10% 
               
               
                 6147 
                 Metabolite - 1216 
                 35 
                 0.3347 
                 0.6063 
                 −15% 
               
               
                 6155 
                 Metabolite - 1220 
                 35 
                 0.9929 
                 0.7893 
                 0% 
               
               
                 6171 
                 Metabolite - 1244 
                 35 
                 0.3205 
                 0.5918 
                 −15% 
               
               
                 6266 
                 Metabolite - 1286 
                 35 
                 0.1856 
                 0.4682 
                 11% 
               
               
                 6278 
                 Metabolite - 1289 
                 35 
                 0.4585 
                 0.6556 
                 14% 
               
               
                 6362 
                 Metabolite - 1323-possible- 
                 35 
                 0.9961 
                 0.7893 
                 0% 
               
               
                   
                 p-cresol-sulfate 
               
               
                 6398 
                 Metabolite - 1335 
                 35 
                 0.8918 
                 0.766 
                 2% 
               
               
                 6413 
                 Metabolite - 1342-possible- 
                 35 
                 0.7003 
                 0.7368 
                 −8% 
               
               
                   
                 phenylacetylglutamine-or- 
               
               
                   
                 formyl-N-acetyl-5- 
               
               
                   
                 methoxykynurenamine 
               
               
                 6437 
                 Metabolite - 1349-possible- 
                 35 
                 0.9819 
                 0.7893 
                 −1% 
               
               
                   
                 N-acetyl-8-O-methyl- 
               
               
                   
                 Neuraminic acid 
               
               
                 6443 
                 Metabolite - 1351 
                 35 
                 0.871 
                 0.7585 
                 −2% 
               
               
                 6537 
                 Metabolite - 1389-possible- 
                 35 
                 0.302 
                 0.5825 
                 −78% 
               
               
                   
                 gemfibrozil-glucuronide- 
               
               
                 6549 
                 Metabolite - 1392 
                 35 
                 0.4157 
                 0.6338 
                 −15% 
               
               
                 6787 
                 Metabolite - 1465 
                 35 
                 0.649 
                 0.73 
                 −8% 
               
               
                 6852 
                 Metabolite - 1498 
                 35 
                 0.0777 
                 0.3524 
                 33% 
               
               
                 6987 
                 Metabolite - 1573 
                 35 
                 0.9489 
                 0.7855 
                 −1% 
               
               
                 7029 
                 Metabolite - 1597 
                 35 
                 0.4038 
                 0.6338 
                 −6% 
               
               
                 7081 
                 Metabolite - 1609 
                 35 
                 0.0305 
                 0.2368 
                 −23% 
               
               
                 7177 
                 Metabolite - 1656 
                 35 
                 0.4157 
                 0.6338 
                 13% 
               
               
                 7359 
                 n-acetyl-L-aspartic acid 
                 35 
                 0.0437 
                 0.2628 
                 −21% 
               
               
                 7446 
                 p-hydroxybenzaldehyde 
                 35 
                 0.6766 
                 0.7368 
                 −4% 
               
               
                 7595 
                 Metabolite - 1817 
                 35 
                 0.153 
                 0.4554 
                 21% 
               
               
                 7639 
                 oxalic acid 
                 35 
                 0.2078 
                 0.4944 
                 11% 
               
               
                 7644 
                 Metabolite - 1831-possible- 
                 35 
                 0.0691 
                 0.3413 
                 −44% 
               
               
                   
                 Cl-adduct-of-citrulline 
               
               
                 7650 
                 Metabolite - 1834 
                 35 
                 0.1156 
                 0.4081 
                 −30% 
               
               
                 7652 
                 Metabolite - 1835 
                 35 
                 0.4281 
                 0.6338 
                 −11% 
               
               
                 7654 
                 Metabolite - 1836 
                 35 
                 0.147 
                 0.4503 
                 −25% 
               
               
                 7660 
                 Metabolite - 1839 
                 35 
                 0.0387 
                 0.2538 
                 −42% 
               
               
                 7672 
                 Metabolite - 1843 
                 35 
                 0.7808 
                 0.7448 
                 −3% 
               
               
                 7933 
                 Metabolite - 1911 
                 35 
                 0.5335 
                 0.6956 
                 −16% 
               
               
                 7935 
                 paraxanthine 
                 35 
                 0.0019 
                 0.0613 
                 −58% 
               
               
                 7941 
                 Metabolite - 1914 
                 35 
                 0.4757 
                 0.6556 
                 25% 
               
               
                 7944 
                 Metabolite - 1915 
                 35 
                 0.6141 
                 0.7297 
                 −26% 
               
               
                 7957 
                 trans-2-3-4- 
                 35 
                 0.4257 
                 0.6338 
                 28% 
               
               
                   
                 trimethoxycinnamic acid 
               
               
                 8091 
                 glycocholic acid 
                 35 
                 0.4181 
                 0.6338 
                 −27% 
               
               
                 8176 
                 Metabolite - 1974 
                 35 
                 0.7599 
                 0.7448 
                 −5% 
               
               
                 8189 
                 Metabolite - 1977 
                 35 
                 0.0864 
                 0.3689 
                 −14% 
               
               
                 8196 
                 Metabolite - 1979-Cl- 
                 35 
                 0.6427 
                 0.73 
                 6% 
               
               
                   
                 adduct-of-isobar-19 
               
               
                 8217 
                 Metabolite - 1983 
                 35 
                 0.6235 
                 0.73 
                 −32% 
               
               
                 8300 
                 Metabolite - 1988 
                 35 
                 0.0635 
                 0.3225 
                 −19% 
               
               
                 8336 
                 Metabolite - 2005 
                 35 
                 0.0395 
                 0.2538 
                 −25% 
               
               
                 8404 
                 Metabolite - 2027 
                 35 
                 0.3196 
                 0.5918 
                 −10% 
               
               
                 8649 
                 Metabolite - 2053 
                 35 
                 0.1695 
                 0.4624 
                 −19% 
               
               
                 8669 
                 Metabolite - 2055 
                 35 
                 0.9053 
                 0.7713 
                 3% 
               
               
                 8677 
                 Metabolite - 2056 
                 35 
                 0.0608 
                 0.3144 
                 −20% 
               
               
                 8796 
                 Metabolite - 2074 
                 35 
                 0.7798 
                 0.7448 
                 4% 
               
               
                 8959 
                 Metabolite - 2100 
                 35 
                 0.9464 
                 0.7855 
                 −1% 
               
               
                 9007 
                 Metabolite - 2108 
                 35 
                 0.0164 
                 0.1608 
                 −29% 
               
               
                 9024 
                 Metabolite - 2111 
                 35 
                 0.5873 
                 0.7241 
                 −10% 
               
               
                 9092 
                 Metabolite - 2129 
                 35 
                 0.8698 
                 0.7585 
                 5% 
               
               
                 9106 
                 Metabolite - 2130 
                 35 
                 0.0606 
                 0.3144 
                 95% 
               
               
                 9130 
                 Metabolite - 2139 
                 35 
                 0.6874 
                 0.7368 
                 5% 
               
               
                 9137 
                 Metabolite - 2141 
                 35 
                 0.0058 
                 0.0915 
                 −49% 
               
               
                 9491 
                 Metabolite - 2185 
                 35 
                 0.1596 
                 0.4579 
                 −12% 
               
               
                 9748 
                 Metabolite - 2212 
                 35 
                 0.0811 
                 0.355 
                 31% 
               
               
                 10087 
                 Metabolite - 2249 
                 35 
                 0.8331 
                 0.7585 
                 −3% 
               
               
                 10092 
                 Metabolite - 2250 
                 35 
                 0.2327 
                 0.5235 
                 −27% 
               
               
                 10122 
                 Metabolite - 2254 
                 35 
                 0.3765 
                 0.6227 
                 −29% 
               
               
                 10143 
                 Metabolite - 2255- 
                 35 
                 0.6393 
                 0.73 
                 27% 
               
               
                   
                 hydroxyproline-form-of- 
               
               
                   
                 bradykinin 
               
               
                 10145 
                 Metabolite - 2256 
                 35 
                 0.4476 
                 0.6495 
                 18% 
               
               
                 10245 
                 Metabolite - 2269- 
                 35 
                 0.4123 
                 0.6338 
                 24% 
               
               
                 10317 
                 Metabolite - 2279 
                 35 
                 0.0505 
                 0.2916 
                 −42% 
               
               
                 10327 
                 Metabolite - 2281 
                 35 
                 0.3395 
                 0.6063 
                 −44% 
               
               
                 10378 
                 Metabolite - 2287 
                 35 
                 0.2325 
                 0.5235 
                 180% 
               
               
                 10438 
                 gamma-glu-leu 
                 35 
                 0.245 
                 0.5351 
                 −10% 
               
               
                 10461 
                 Metabolite - 2313 
                 35 
                 0.7899 
                 0.7448 
                 −3% 
               
               
                 10476 
                 Metabolite - 2316 
                 35 
                 0.1189 
                 0.4081 
                 74% 
               
               
                 10544 
                 Metabolite - 2329 
                 35 
                 0 
                 0.0014 
                 −42% 
               
               
                 10551 
                 Metabolite - 2347 
                 35 
                 0.5251 
                 0.6877 
                 20% 
               
               
                 10604 
                 Metabolite - 2370 
                 35 
                 0.9852 
                 0.7893 
                 0% 
               
               
                 10629 
                 Metabolite - 2386 
                 35 
                 0.5977 
                 0.7257 
                 −11% 
               
               
                 10644 
                 Metabolite - 2387 
                 35 
                 0.3024 
                 0.5825 
                 −55% 
               
               
                 10655 
                 Metabolite - 2388 
                 35 
                 0.1144 
                 0.4081 
                 12% 
               
               
                 10667 
                 Metabolite - 2389 
                 35 
                 0.1156 
                 0.4081 
                 138% 
               
               
                 10672 
                 Metabolite - 2390 
                 35 
                 0.0817 
                 0.355 
                 −41% 
               
               
                 10692 
                 Metabolite - 2391 
                 35 
                 0.3467 
                 0.6113 
                 −7% 
               
               
                 10698 
                 Metabolite - 2392 
                 35 
                 0.8622 
                 0.7585 
                 −7% 
               
               
                 10737 
                 Isobar-1-includes-mannose- 
                 35 
                 0.6822 
                 0.7368 
                 −6% 
               
               
                   
                 fructose-glucose-galactose- 
               
               
                   
                 alpha-L-sorbopyranose- 
               
               
                   
                 Inositol-D-allose-D--altrose- 
               
               
                   
                 D-psicone 
               
               
                 10739 
                 Metabolite - 2407 
                 35 
                 0.0119 
                 0.1402 
                 48% 
               
               
                 10741 
                 Isobar-2-includes-2- 
                 35 
                 0.6689 
                 0.7368 
                 −7% 
               
               
                   
                 aminoisobutyric acid-3- 
               
               
                   
                 amino-isobutyrate-2-amino- 
               
               
                   
                 butyrate-4-aminobutanoic 
               
               
                   
                 acid-dimethylglycine- 
               
               
                   
                 choline- 
               
               
                 10743 
                 Isobar-4-includes-Gluconic 
                 35 
                 0.3076 
                 0.5847 
                 16% 
               
               
                   
                 acid-DL-arabinose-D- 
               
               
                   
                 ribose-L-xylose-DL-lyxose- 
               
               
                   
                 D-xylulose 
               
               
                 10744 
                 Isobar-5-includes- 
                 35 
                 0.2642 
                 0.559 
                 13% 
               
               
                   
                 asparagine-ornithine-gly-gly 
               
               
                 10746 
                 Isobar-6-includes-valine- 
                 35 
                 0.0032 
                 0.0738 
                 −12% 
               
               
                   
                 betaine 
               
               
                 10753 
                 Isobar-9-includes- 
                 35 
                 0.9571 
                 0.7862 
                 1% 
               
               
                   
                 galactinol-dihydrate- 
               
               
                   
                 turanose-kojibiose-D- 
               
               
                   
                 leucrose-lactulose- 
               
               
                   
                 sophorose-sucrose-beta-D- 
               
               
                   
                 lactose-D-trehalose-D- 
               
               
                   
                 cellobiose-D-Maltose- 
               
               
                   
                 palatinose-melibiose-alpha- 
               
               
                   
                 D-lactose 
               
               
                 10782 
                 Metabolite - 2486 
                 35 
                 0.427 
                 0.6338 
                 −15% 
               
               
                 10785 
                 Metabolite - 2506 
                 35 
                 0.1333 
                 0.4318 
                 −41% 
               
               
                 10787 
                 Metabolite - 2507 
                 35 
                 0.354 
                 0.6113 
                 −25% 
               
               
                 10825 
                 Metabolite - 2546 
                 35 
                 0.4672 
                 0.6556 
                 −13% 
               
               
                 11053 
                 Metabolite - 2567 
                 35 
                 0.7367 
                 0.7434 
                 −3% 
               
               
                 11111 
                 Metabolite - 2592 
                 35 
                 0.1638 
                 0.4579 
                 −62% 
               
               
                 11219 
                 Metabolite - 2686 
                 35 
                 0.7815 
                 0.7448 
                 −2% 
               
               
                 11222 
                 Metabolite - 2688 
                 35 
                 0.6332 
                 0.73 
                 −7% 
               
               
                 11323 
                 Metabolite - 2711 
                 35 
                 0.0047 
                 0.0866 
                 −21% 
               
               
                 11438 
                 phosphate 
                 50 
                 0.7922 
                 0.7448 
                 −1% 
               
               
                 11499 
                 Metabolite - 2753 
                 35 
                 0.3071 
                 0.5847 
                 −11% 
               
               
                 11777 
                 glycine 
                 50 
                 0.355 
                 0.6113 
                 −9% 
               
               
                 11813 
                 Metabolite - 2809 
                 35 
                 0.5982 
                 0.7257 
                 −10% 
               
               
                 12035 
                 nonanate 
                 50 
                 0.6366 
                 0.73 
                 2% 
               
               
                 12109 
                 Metabolite - 2853 
                 35 
                 0.0251 
                 0.2202 
                 −34% 
               
               
                 12298 
                 Metabolite - 2867 
                 35 
                 0.9249 
                 0.7787 
                 −4% 
               
               
                 12478 
                 Metabolite - 2898 
                 35 
                 0.4273 
                 0.6338 
                 30% 
               
               
                 12532 
                 Metabolite - 2914 
                 50 
                 0.8816 
                 0.7596 
                 0% 
               
               
                 12533 
                 Metabolite - 2915 
                 50 
                 0.1622 
                 0.4579 
                 14% 
               
               
                 12543 
                 2-hydroxy-butanoic acid 
                 50 
                 0.0286 
                 0.2334 
                 −29% 
               
               
                 12562 
                 Metabolite - 2955 
                 50 
                 0.5565 
                 0.7129 
                 −2% 
               
               
                 12593 
                 Metabolite - 2973 
                 50 
                 0.8623 
                 0.7585 
                 1% 
               
               
                 12594 
                 Metabolite - 2974 
                 50 
                 0.1248 
                 0.4179 
                 11% 
               
               
                 12601 
                 Metabolite - 2978 
                 50 
                 0.1299 
                 0.4252 
                 19% 
               
               
                 12625 
                 Metabolite - 3002 
                 50 
                 0.0819 
                 0.355 
                 −20% 
               
               
                 12626 
                 Metabolite - 3003 
                 50 
                 0.4436 
                 0.6491 
                 9% 
               
               
                 12627 
                 Metabolite - 3004 
                 50 
                 0.6919 
                 0.7368 
                 5% 
               
               
                 12639 
                 Metabolite - 3012 
                 50 
                 0.8549 
                 0.7585 
                 2% 
               
               
                 12641 
                 meso-erythritol 
                 50 
                 0.163 
                 0.4579 
                 −9% 
               
               
                 12644 
                 Metabolite - 3016 
                 50 
                 0.6845 
                 0.7368 
                 −3% 
               
               
                 12645 
                 Metabolite - 3017 
                 50 
                 0.7813 
                 0.7448 
                 −3% 
               
               
                 12647 
                 Metabolite - 3019 
                 50 
                 0.6788 
                 0.7368 
                 4% 
               
               
                 12648 
                 Metabolite - 3020 
                 50 
                 0.9322 
                 0.7826 
                 1% 
               
               
                 12650 
                 Metabolite - 3022 
                 50 
                 0.6859 
                 0.7368 
                 5% 
               
               
                 12656 
                 Metabolite - 3025 
                 50 
                 0.9228 
                 0.7787 
                 1% 
               
               
                 12658 
                 Metabolite - 3026 
                 50 
                 0.7257 
                 0.7423 
                 3% 
               
               
                 12663 
                 Metabolite - 3030 
                 50 
                 0.114 
                 0.4081 
                 12% 
               
               
                 12666 
                 Metabolite - 3033 
                 50 
                 0.0152 
                 0.154 
                 15% 
               
               
                 12673 
                 Metabolite - 3040 
                 50 
                 0.2695 
                 0.5593 
                 15% 
               
               
                 12682 
                 Metabolite - 3044 
                 35 
                 0.1443 
                 0.4503 
                 −18% 
               
               
                 12719 
                 Metabolite - 3055 
                 35 
                 0.5731 
                 0.7241 
                 15% 
               
               
                 12720 
                 Metabolite - 3056 
                 35 
                 0.9358 
                 0.7834 
                 1% 
               
               
                 12726 
                 Metabolite - 3058 
                 50 
                 0.6191 
                 0.7298 
                 9% 
               
               
                 12739 
                 1-5-anhydro-D-glucitol 
                 50 
                 0.7986 
                 0.7448 
                 −4% 
               
               
                 12751 
                 Metabolite - 3073 
                 50 
                 0.1953 
                 0.4717 
                 22% 
               
               
                 12753 
                 Metabolite - 3074 
                 50 
                 0.3904 
                 0.6321 
                 −22% 
               
               
                 12754 
                 Metabolite - 3075 
                 50 
                 0.2559 
                 0.5505 
                 15% 
               
               
                 12756 
                 Metabolite - 3077 
                 50 
                 0.5804 
                 0.7241 
                 5% 
               
               
                 12757 
                 Metabolite - 3078 
                 50 
                 0.2799 
                 0.5648 
                 11% 
               
               
                 12761 
                 Metabolite - 3081 
                 50 
                 0.8489 
                 0.7585 
                 1% 
               
               
                 12765 
                 inositol 
                 50 
                 0.5387 
                 0.6992 
                 −7% 
               
               
                 12768 
                 Metabolite - 3088 
                 50 
                 0.0017 
                 0.0613 
                 63% 
               
               
                 12769 
                 Metabolite - 3089 
                 50 
                 0.0293 
                 0.2334 
                 −26% 
               
               
                 12771 
                 Metabolite - 3091 
                 50 
                 0.4809 
                 0.6576 
                 22% 
               
               
                 12773 
                 Metabolite - 3093 
                 50 
                 0.4029 
                 0.6338 
                 −13% 
               
               
                 12774 
                 Metabolite - 3094 
                 50 
                 0.4972 
                 0.666 
                 −7% 
               
               
                 12777 
                 Metabolite - 3097 
                 50 
                 0.3855 
                 0.6303 
                 −14% 
               
               
                 12780 
                 Metabolite - 3098 
                 50 
                 0.2867 
                 0.569 
                 17% 
               
               
                 12781 
                 Metabolite - 3099 
                 50 
                 0.1762 
                 0.4679 
                 −19% 
               
               
                 12784 
                 Metabolite - 3102 
                 50 
                 0.3989 
                 0.6338 
                 −6% 
               
               
                 12790 
                 Metabolite - 3108 
                 50 
                 0.8644 
                 0.7585 
                 −1% 
               
               
                 12876 
                 Metabolite - 3125 
                 35 
                 0.7646 
                 0.7448 
                 −2% 
               
               
                 12912 
                 Metabolite - 3129 
                 35 
                 0.4822 
                 0.6576 
                 −8% 
               
               
                 12924 
                 Metabolite - 3131 
                 35 
                 0.3961 
                 0.6338 
                 23% 
               
               
                 12931 
                 DL-hexanoyl-carnitine 
                 35 
                 0.487 
                 0.6583 
                 −6% 
               
               
                 12960 
                 Metabolite - 3134 
                 35 
                 0.6922 
                 0.7368 
                 −11% 
               
               
                 12969 
                 Metabolite - 3135 
                 35 
                 0.9108 
                 0.7713 
                 −3% 
               
               
                 13018 
                 Metabolite - 3138 
                 35 
                 0.7404 
                 0.7437 
                 −4% 
               
               
                 13038 
                 Metabolite - 3143 
                 35 
                 0.1276 
                 0.4226 
                 −18% 
               
               
                 13065 
                 Metabolite - 3146 
                 35 
                 0.0976 
                 0.3887 
                 −35% 
               
               
                 13104 
                 Metabolite - 3160 
                 35 
                 0.6297 
                 0.73 
                 −6% 
               
               
                 13142 
                 Metabolite - 3165 
                 35 
                 0.7536 
                 0.7448 
                 −2% 
               
               
                 13146 
                 Metabolite - 3166 
                 35 
                 0.7532 
                 0.7448 
                 −7% 
               
               
                 13148 
                 Metabolite - 3167 
                 35 
                 0.217 
                 0.5028 
                 −16% 
               
               
                 13179 
                 possible-Metabolite - 3176- 
                 35 
                 0.1906 
                 0.4682 
                 22% 
               
               
                   
                 possible-creatine 
               
               
                 13208 
                 Metabolite - 3181 
                 35 
                 0.7725 
                 0.7448 
                 3% 
               
               
                 13211 
                 Metabolite - 3182 
                 35 
                 0.6544 
                 0.7332 
                 11% 
               
               
                 13214 
                 Metabolite - 3183-possible- 
                 35 
                 0.8943 
                 0.766 
                 −1% 
               
               
                   
                 gamma-L-glutamyl-L- 
               
               
                   
                 phenylalanine 
               
               
                 13217 
                 Metabolite - 3184 
                 35 
                 0.8706 
                 0.7585 
                 −2% 
               
               
                 13249 
                 Metabolite - 3215 
                 35 
                 0.4668 
                 0.6556 
                 −9% 
               
               
                 13251 
                 Metabolite - 3216 
                 35 
                 0.7987 
                 0.7448 
                 −4% 
               
               
                 13257 
                 Metabolite - 3218 
                 35 
                 0.5009 
                 0.6678 
                 −8% 
               
               
                 13342 
                 Metabolite - 3243 
                 35 
                 0.6378 
                 0.73 
                 −9% 
               
               
                 13448 
                 Metabolite - 3303 
                 35 
                 0.2433 
                 0.5351 
                 −9% 
               
               
                 13459 
                 Metabolite - 3305 
                 35 
                 0.0084 
                 0.1083 
                 −50% 
               
               
                 13484 
                 Metabolite - 3309 
                 35 
                 0.8307 
                 0.7585 
                 −4% 
               
               
                 13505 
                 Metabolite - 3313 
                 35 
                 0.3577 
                 0.6113 
                 −20% 
               
               
                 13509 
                 Metabolite - 3314 
                 35 
                 0.3672 
                 0.6113 
                 −12% 
               
               
                 13534 
                 Metabolite - 3320-possible- 
                 35 
                 0.4843 
                 0.6576 
                 −28% 
               
               
                   
                 pimpinellin-or- 
               
               
                   
                 tetrahydroxybenzophenone 
               
               
                 13545 
                 Metabolite - 3322 
                 35 
                 0 
                 0.0014 
                 −47% 
               
               
                 13589 
                 Metabolite - 3327 
                 35 
                 0.0057 
                 0.0915 
                 −50% 
               
               
                 13775 
                 Metabolite - 3370 
                 35 
                 0.3669 
                 0.6113 
                 −8% 
               
               
                 13803 
                 Metabolite - 3377 
                 35 
                 0.006 
                 0.0915 
                 −57% 
               
               
                 13904 
                 Metabolite - 3402 
                 35 
                 0.0721 
                 0.3428 
                 −26% 
               
               
                 14027 
                 Metabolite - 3426 
                 35 
                 0.7318 
                 0.7434 
                 1% 
               
               
                 14084 
                 Metabolite - 3436 
                 35 
                 0.6058 
                 0.7257 
                 −10% 
               
               
                 14117 
                 Metabolite - 3441 
                 35 
                 0.7013 
                 0.7368 
                 5% 
               
               
                 14239 
                 Metabolite - 3474 
                 35 
                 0.0599 
                 0.3144 
                 31% 
               
               
                 14249 
                 Metabolite - 3476 
                 35 
                 0.7249 
                 0.7423 
                 9% 
               
               
                 14368 
                 Metabolite - 3489 
                 35 
                 0.3626 
                 0.6113 
                 −20% 
               
               
                 14439 
                 Metabolite - 3498 
                 35 
                 0.5688 
                 0.7241 
                 6% 
               
               
                 14495 
                 Metabolite - 3534 
                 35 
                 0.0262 
                 0.2202 
                 −32% 
               
               
                 14595 
                 Metabolite - 3576 
                 35 
                 0.2107 
                 0.4945 
                 26% 
               
               
                 14608 
                 Metabolite - 3578 
                 35 
                 0.6691 
                 0.7368 
                 9% 
               
               
                 14639 
                 Metabolite - 3603 
                 35 
                 0.1163 
                 0.4081 
                 18% 
               
               
                 14640 
                 Metabolite - 3604 
                 35 
                 0.5838 
                 0.7241 
                 −13% 
               
               
                 14672 
                 Metabolite - 3615 
                 35 
                 0.6102 
                 0.728 
                 −10% 
               
               
                 14715 
                 Metabolite - 3653-possible- 
                 35 
                 0.473 
                 0.6556 
                 28% 
               
               
                   
                 stachydrine- 
               
               
                 14766 
                 Metabolite - 3670 
                 35 
                 0.147 
                 0.4503 
                 −13% 
               
               
                 14785 
                 isobar- 
                 35 
                 0.3213 
                 0.5918 
                 −25% 
               
               
                   
                 glycochenodeoxycholic 
               
               
                   
                 acid-glycodeoxycholic acid 
               
               
                 14787 
                 Metabolite - 3698 
                 35 
                 0.7067 
                 0.7385 
                 8% 
               
               
                 14837 
                 Metabolite - 3707 
                 35 
                 0.1711 
                 0.4624 
                 76% 
               
               
                 14961 
                 Metabolite - 3752 
                 35 
                 0.639 
                 0.73 
                 −25% 
               
               
                 15000 
                 Metabolite - 3758 
                 35 
                 0.1668 
                 0.4593 
                 −19% 
               
               
                 15017 
                 Metabolite - 3761 
                 35 
                 0.8791 
                 0.7596 
                 3% 
               
               
                 15032 
                 Metabolite - 3765 
                 35 
                 0.0335 
                 0.2531 
                 −38% 
               
               
                 15063 
                 Metabolite - 3772 
                 35 
                 0.1466 
                 0.4503 
                 −11% 
               
               
                 15113 
                 Metabolite - 3783 
                 35 
                 0.4353 
                 0.6413 
                 12% 
               
               
                 15122 
                 glycerol 
                 50 
                 0.056 
                 0.3133 
                 −13% 
               
               
                 15128 
                 DL-homocysteine 
                 35 
                 0.728 
                 0.7423 
                 3% 
               
               
                 15129 
                 D-alanyl-D-alanine 
                 35 
                 0.0754 
                 0.3472 
                 −21% 
               
               
                 15211 
                 Metabolite - 3807 
                 35 
                 0.8721 
                 0.7585 
                 −1% 
               
               
                 15220 
                 Metabolite - 3813 
                 35 
                 0.1744 
                 0.4672 
                 −20% 
               
               
                 15227 
                 Metabolite - 3816 
                 35 
                 0.8542 
                 0.7585 
                 −3% 
               
               
                 15251 
                 Metabolite - 3830 
                 35 
                 0.0126 
                 0.1407 
                 −36% 
               
               
                 15253 
                 Metabolite - 3832-possible- 
                 35 
                 0.7773 
                 0.7448 
                 −8% 
               
               
                   
                 phenol-sulfate 
               
               
                 15278 
                 Metabolite - 3843 
                 35 
                 0.8645 
                 0.7585 
                 −1% 
               
               
                 15319 
                 DL-phenyllactic acid 
                 35 
                 0.0478 
                 0.2816 
                 −41% 
               
               
                 15326 
                 Metabolite - 3879 
                 35 
                 0.7977 
                 0.7448 
                 13% 
               
               
                 15328 
                 azelaic acid 
                 35 
                 0.2378 
                 0.5309 
                 −9% 
               
               
                 15336 
                 tartaric acid 
                 35 
                 0.0388 
                 0.2538 
                 −38% 
               
               
                 15365 
                 sn-Glycerol-3-phosphate 
                 50 
                 0.2692 
                 0.5593 
                 −8% 
               
               
                 15389 
                 Metabolite - 3900 
                 35 
                 0.0079 
                 0.1061 
                 −16% 
               
               
                 15500 
                 carnitine 
                 35 
                 0.344 
                 0.6106 
                 7% 
               
               
                 15529 
                 Metabolite - 3951 
                 35 
                 0.2451 
                 0.5351 
                 9% 
               
               
                 15535 
                 Metabolite - 3955 
                 35 
                 0.3382 
                 0.6063 
                 37% 
               
               
                 15606 
                 Metabolite - 3968 
                 35 
                 0.9659 
                 0.7862 
                 1% 
               
               
                 15612 
                 Metabolite - 3972 
                 35 
                 0.7724 
                 0.7448 
                 2% 
               
               
                 15626 
                 Metabolite - 3977 
                 35 
                 0.1527 
                 0.4554 
                 −10% 
               
               
                 15677 
                 3-methyl-L-histidine 
                 35 
                 0.5533 
                 0.712 
                 3% 
               
               
                 15681 
                 4-Guanidinobutanoic acid 
                 35 
                 0.3014 
                 0.5825 
                 15% 
               
               
                 15683 
                 4-methyl-2-oxopentanoate 
                 50 
                 0.0405 
                 0.2538 
                 −20% 
               
               
                 15704 
                 heptanedioic acid 
                 35 
                 0.1181 
                 0.4081 
                 51% 
               
               
                 15744 
                 N—N-dimethylarginine 
                 35 
                 0.1838 
                 0.4682 
                 −11% 
               
               
                 15753 
                 hippuric acid 
                 35 
                 0.3545 
                 0.6113 
                 −17% 
               
               
                 15991 
                 L-alpha- 
                 35 
                 0.4761 
                 0.6556 
                 −16% 
               
               
                   
                 glycerophosphorylcholine 
               
               
                 16002 
                 Metabolite - 3992-possible- 
                 35 
                 0.586 
                 0.7241 
                 4% 
               
               
                   
                 Cl-adduct-of-Formate-dimer 
               
               
                 16016 
                 Metabolite - 3994 
                 35 
                 0.9895 
                 0.7893 
                 0% 
               
               
                 16071 
                 Metabolite - 4020 
                 50 
                 0.3655 
                 0.6113 
                 −6% 
               
               
                 16091 
                 Metabolite - 4031-possible- 
                 35 
                 0.1019 
                 0.4004 
                 −11% 
               
               
                   
                 norlevorphenol- 
               
               
                   
                 isobutylphendienamide- 
               
               
                   
                 amprolium 
               
               
                 16107 
                 lysine 
                 50 
                 0.1647 
                 0.4579 
                 −14% 
               
               
                 16137 
                 Metabolite - 4078 
                 35 
                 0.7185 
                 0.7423 
                 −8% 
               
               
                 16161 
                 gamma-glutamyl-glutamic 
                 35 
                 0.5784 
                 0.7241 
                 −8% 
               
               
                   
                 acid 
               
               
                 16186 
                 Metabolite - 4096-possible- 
                 35 
                 0.9805 
                 0.7893 
                 1% 
               
               
                   
                 gamma-glu-gly-leu- 
               
               
                 16226 
                 Isobar-28-includes-L- 
                 35 
                 0.2869 
                 0.569 
                 11% 
               
               
                   
                 threonine-L-allothreonine- 
               
               
                   
                 L-homoserine-S-4-amino-2- 
               
               
                   
                 hydroxybutyric acid 
               
               
                 16231 
                 Isobar-20-includes-fumaric 
                 35 
                 0.7914 
                 0.7448 
                 −5% 
               
               
                   
                 acid-3-methyl-2- 
               
               
                   
                 oxobutanoate 
               
               
                 16232 
                 Isobar-17-includes-arginine- 
                 35 
                 0.01 
                 0.1225 
                 38% 
               
               
                   
                 N-alpha-acetyl-ornithine 
               
               
                 16233 
                 Isobar-13-includes-5-keto- 
                 35 
                 0.1191 
                 0.4081 
                 −21% 
               
               
                   
                 D-gluconic acid-2-keto-L- 
               
               
                   
                 gulonic acid-D-glucuronic 
               
               
                   
                 acid-D-galacturonic acid 
               
               
                 16235 
                 Isobar-19-includes-D- 
                 35 
                 0.6445 
                 0.73 
                 8% 
               
               
                   
                 saccharic acid-1-5-anhydro- 
               
               
                   
                 D-glucitol-2-deoxy-D- 
               
               
                   
                 galactose-2-deoxy-D- 
               
               
                   
                 glucose-L-fucose-L- 
               
               
                   
                 rhamnose 
               
               
                 16237 
                 Isobar-25-includes-L- 
                 35 
                 0.821 
                 0.756 
                 −5% 
               
               
                   
                 gulono-1-4-lactone-glucono- 
               
               
                   
                 gamma-lactone- 
               
               
                 16241 
                 Isobar-30-includes- 
                 35 
                 0.2512 
                 0.5443 
                 −15% 
               
               
                   
                 maltotetraose-stachyose 
               
               
                 16243 
                 L-kynurenine 
                 35 
                 0.6009 
                 0.7257 
                 −5% 
               
               
                 16244 
                 Isobar-21-includes-gamma- 
                 35 
                 0.1351 
                 0.4326 
                 36% 
               
               
                   
                 aminobutyryl-L-histidine-L- 
               
               
                   
                 anserine 
               
               
                 16246 
                 Isobar-18-includes-D- 
                 35 
                 0.9657 
                 0.7862 
                 −1% 
               
               
                   
                 fructose-1-phosphate-beta- 
               
               
                   
                 D-fructose-6-phosphate 
               
               
                 16279 
                 Isobar-36-includes-D- 
                 35 
                 0.0397 
                 0.2538 
                 −26% 
               
               
                   
                 sorbitol-6-phosphate- 
               
               
                   
                 mannitol-1-phosphate 
               
               
                 16290 
                 Metabolite - 4133 
                 50 
                 0.1945 
                 0.4717 
                 16% 
               
               
                 16308 
                 Metabolite - 4147 
                 50 
                 0.1066 
                 0.4081 
                 −21% 
               
               
                 16330 
                 Metabolite - 4163 
                 35 
                 0.866 
                 0.7585 
                 −3% 
               
               
                 16337 
                 Metabolite - 4167 
                 35 
                 0.4046 
                 0.6338 
                 −14% 
               
               
                 16462 
                 Metabolite - 4234 
                 35 
                 0.7831 
                 0.7448 
                 −4% 
               
               
                 16471 
                 Metabolite - 4238 
                 35 
                 0.7117 
                 0.741 
                 −8% 
               
               
                 16508 
                 Metabolite - 4272 
                 50 
                 0.939 
                 0.7839 
                 −1% 
               
               
                 16621 
                 Metabolite - 4355 
                 50 
                 0.9609 
                 0.7862 
                 −1% 
               
               
                 16653 
                 Metabolite - 4361 
                 50 
                 0.8571 
                 0.7585 
                 −3% 
               
               
                 16666 
                 Metabolite - 4365 
                 50 
                 0.6891 
                 0.7368 
                 7% 
               
               
                 16824 
                 iminodiacetic acid 
                 50 
                 0.0261 
                 0.2202 
                 −23% 
               
               
                 16829 
                 Metabolite - 4503 
                 50 
                 0.839 
                 0.7585 
                 −7% 
               
               
                 16848 
                 Metabolite - 4511 
                 50 
                 0.0959 
                 0.3887 
                 −23% 
               
               
                 16952 
                 Metabolite - 4593 
                 50 
                 0.7253 
                 0.7423 
                 −2% 
               
               
                 17028 
                 Metabolite - 4611 
                 50 
                 0.7939 
                 0.7448 
                 −2% 
               
               
                 17328 
                 Metabolite - 4768 
                 50 
                 0.414 
                 0.6338 
                 −17% 
               
               
                 17330 
                 Metabolite - 4769 
                 50 
                 0.8061 
                 0.7493 
                 3% 
               
               
                 17359 
                 Metabolite - 4791 
                 50 
                 0.9964 
                 0.7893 
                 0% 
               
               
                 17388 
                 Metabolite - 4795 
                 50 
                 0.6053 
                 0.7257 
                 10% 
               
               
                 17614 
                 Metabolite - 4966 
                 50 
                 0.866 
                 0.7585 
                 2% 
               
               
                 17627 
                 Metabolite - 4986 
                 50 
                 0.4496 
                 0.6495 
                 −13% 
               
               
                 18118 
                 Metabolite - 5346 
                 50 
                 0.2656 
                 0.559 
                 −11% 
               
               
                 18146 
                 Metabolite - 5366 
                 50 
                 0.0574 
                 0.3133 
                 −23% 
               
               
                 18232 
                 Metabolite - 5403 
                 50 
                 0.6472 
                 0.73 
                 4% 
               
               
                 18316 
                 Metabolite - 5437 
                 50 
                 0.0382 
                 0.2538 
                 −38% 
               
               
                 18335 
                 D-quinic acid 
                 50 
                 0.0437 
                 0.2628 
                 −48% 
               
               
                 18349 
                 DL-indole-3-lactic acid 
                 50 
                 0.0021 
                 0.0633 
                 −22% 
               
               
                 18868 
                 Metabolite - 5847 
                 50 
                 0.3783 
                 0.6227 
                 −18% 
               
               
                 18926 
                 Metabolite - 5906 
                 50 
                 0.4724 
                 0.6556 
                 −29% 
               
               
                 18929 
                 Metabolite - 5907 
                 50 
                 0.5093 
                 0.673 
                 −6% 
               
               
                   
               
             
          
         
       
     
     Example 4 
     Distinguish Lower Grade from Higher Grade, Urine 
     Biomarkers were discovered by (1) analyzing urine samples from different groups of human subjects to determine the levels of metabolites in the samples and then (2) statistically analyzing the results to determine those metabolites that were differentially present in the two groups. 
     The urine samples used for the analysis were from 53 control individuals with negative biopsies for prostate cancer, 43 individuals with lower grade prostate cancer (i.e. Gleason Score major=3) and 15 individuals with aggressive, high grade prostate cancer (i.e. Gleason Score major=4+). After the levels of metabolites were determined, the data was analyzed using univariate T-tests (i.e., Welch&#39;s T-test). 
     T-tests were used to determine differences in the mean levels of metabolites between two populations (i.e., Lower Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Lower Grade Prostate cancer). 
     Biomarkers: 
     As listed below in Table 9, biomarkers were discovered that were differentially present between urine samples from subjects with lower grade prostate cancer and urine samples from Control subjects with negative prostate biopsies (i.e. not diagnosed with prostate cancer). Table 10 lists biomarkers that were discovered that were differentially present between urine samples from subjects with metastatic/high grade prostate cancer and urine samples from Control subjects with biopsy negative prostates (i.e. not diagnosed with prostate cancer). Table 11 lists biomarkers that were discovered that were differentially present between urine samples from subjects with metastatic/high grade prostate cancer and urine from subjects with lower grade prostate cancer. 
     Tables 9-11 include, for each listed biomarker, the p-value and q-value determined in the statistical analysis of the data concerning the biomarkers and an indication of the percentage difference in the lower grade prostate cancer mean level as compared to the control mean level (Table 9), the metastatic/high grade prostate cancer mean level as compared to the control mean level (Table 10), and the metastatic/high grade prostate cancer mean level as compared to the lower grade prostate cancer mean level (Table 11). The term “Isobar” as used in the tables indicates the compounds that could not be distinguished from each other on the analytical platform used in the analysis (i.e., the compounds in an isobar elute at nearly the same time and have similar (and sometimes exactly the same) quant ions, and thus cannot be distinguished). Library indicates the chemical library that was used to identify the compounds. The number 50 refers to the GC library and the number 35 refers to the LC library. 
     Biomarkers were discovered by (1) analyzing urine samples from different groups of human subjects to determine the levels of metabolites in the samples and then (2) statistically analyzing the results to determine those metabolites that were differentially present in the two groups. 
     The urine samples used for the analysis were from 53 control individuals with negative biopsies for prostate cancer, 43 individuals with lower grade prostate cancer (i.e. Gleason Score major=3) and 15 individuals with aggressive, high grade prostate cancer (i.e. Gleason Score major=4+). After the levels of metabolites were determined, the data was analyzed using univariate T-tests (i.e., Welch&#39;s T-test). 
     T-tests were used to determine differences in the mean levels of metabolites between two populations (i.e., Lower Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Control, Metastatic/High Grade Prostate cancer vs. Lower Grade Prostate cancer). 
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 9 
               
             
             
               
                   
               
               
                 Urine Metabolite Biomarkers to distinguish Non-cancer vs. Lower 
               
               
                 Grade PCA 
               
             
          
           
               
                   
                   
                   
                   
                   
                 % Change 
               
               
                 COMP_ID 
                 COMPOUND 
                 LIB_ID 
                 p-value 
                 q-value 
                 in PCA 
               
               
                   
               
             
          
           
               
                 53 
                 glutamine 
                 50 
                 0.796 
                 0.9846 
                 5% 
               
               
                 54 
                 tryptophan 
                 35 
                 0.1502 
                 0.9846 
                 −15% 
               
               
                 57 
                 glutamic acid 
                 50 
                 0.855 
                 0.9846 
                 −3% 
               
               
                 59 
                 histidine 
                 50 
                 0.4545 
                 0.9846 
                 17% 
               
               
                 60 
                 leucine 
                 50 
                 0.7145 
                 0.9846 
                 8% 
               
               
                 64 
                 phenylalanine 
                 35 
                 0.6419 
                 0.9846 
                 −6% 
               
               
                 418 
                 guanine 
                 50 
                 0.9595 
                 0.9875 
                 1% 
               
               
                 512 
                 asparagine 
                 50 
                 0.4606 
                 0.9846 
                 −9% 
               
               
                 513 
                 creatinine 
                 35 
                 0.1826 
                 0.9846 
                 −10% 
               
               
                 521 
                 homogentisate 
                 50 
                 0.8571 
                 0.9846 
                 −5% 
               
               
                 527 
                 lactate 
                 50 
                 0.3716 
                 0.9846 
                 −9% 
               
               
                 528 
                 alpha-keto-glutarate 
                 35 
                 0.1009 
                 0.9846 
                 35% 
               
               
                 531 
                 3-hydroxy-3- 
                 50 
                 0.9687 
                 0.9875 
                 0% 
               
               
                   
                 methylglutarate 
               
               
                 541 
                 4-hydroxyphenylacetate 
                 50 
                 0.4362 
                 0.9846 
                 25% 
               
               
                 542 
                 3-hydroxybutanoic acid 
                 50 
                 0.6851 
                 0.9846 
                 27% 
               
               
                 554 
                 adenine 
                 50 
                 0.2417 
                 0.9846 
                 23% 
               
               
                 555 
                 adenosine 
                 35 
                 0.9098 
                 0.9875 
                 2% 
               
               
                 563 
                 alpha-L-sorbopyranose 
                 50 
                 0.9777 
                 0.9875 
                 −1% 
               
               
                 569 
                 caffeine 
                 35 
                 0.4377 
                 0.9846 
                 21% 
               
               
                 575 
                 arabinose 
                 50 
                 0.5366 
                 0.9846 
                 10% 
               
               
                 577 
                 fructose 
                 50 
                 0.4858 
                 0.9846 
                 31% 
               
               
                 581 
                 glucose 
                 50 
                 0.3339 
                 0.9846 
                 −77% 
               
               
                 587 
                 gluconic acid 
                 50 
                 0.5172 
                 0.9846 
                 14% 
               
               
                 594 
                 niacinamide 
                 35 
                 0.8901 
                 0.9875 
                 1% 
               
               
                 597 
                 phosphoenolpyruvate 
                 35 
                 0.4537 
                 0.9846 
                 −20% 
               
               
                 605 
                 uracil 
                 50 
                 0.4138 
                 0.9846 
                 15% 
               
               
                 607 
                 urocanic acid 
                 35 
                 0.2858 
                 0.9846 
                 39% 
               
               
                 608 
                 vitamin-B6 
                 35 
                 0.1525 
                 0.9846 
                 112% 
               
               
                 1101 
                 3-methoxy-4- 
                 50 
                 0.9705 
                 0.9875 
                 1% 
               
               
                   
                 hydroxyphenylacetate 
               
               
                 1107 
                 allantoin 
                 50 
                 0.6965 
                 0.9846 
                 6% 
               
               
                 1125 
                 isoleucine 
                 50 
                 0.4588 
                 0.9846 
                 −12% 
               
               
                 1126 
                 alanine 
                 50 
                 0.9256 
                 0.9875 
                 1% 
               
               
                 1284 
                 threonine 
                 50 
                 0.7919 
                 0.9846 
                 5% 
               
               
                 1299 
                 tyrosine 
                 50 
                 0.8374 
                 0.9846 
                 4% 
               
               
                 1302 
                 methionine 
                 35 
                 0.6757 
                 0.9846 
                 −6% 
               
               
                 1303 
                 malic acid 
                 35 
                 0.81 
                 0.9846 
                 6% 
               
               
                 1366 
                 trans-4-hydroxyproline 
                 50 
                 0.2618 
                 0.9846 
                 22% 
               
               
                 1413 
                 3-hydroxyphenylacetate 
                 35 
                 0.8047 
                 0.9846 
                 −4% 
               
               
                 1417 
                 kynurenic acid 
                 50 
                 0.9471 
                 0.9875 
                 −1% 
               
               
                 1418 
                 5-6-Dihydrothymine 
                 35 
                 0.9664 
                 0.9875 
                 −1% 
               
               
                 1419 
                 5-s-methyl-5-thioadenosine 
                 35 
                 0.2486 
                 0.9846 
                 −15% 
               
               
                 1431 
                 (p-Hydroxyphenyl)lactic 
                 50 
                 0.1211 
                 0.9846 
                 32% 
               
               
                   
                 acid 
               
               
                 1432 
                 alphahydroxybenzeneacetic 
                 35 
                 0.8358 
                 0.9846 
                 −2% 
               
               
                   
                 acid 
               
               
                 1437 
                 succinate 
                 50 
                 0.0633 
                 0.9846 
                 42% 
               
               
                 1444 
                 DL-pipecolic acid 
                 35 
                 0.9345 
                 0.9875 
                 −4% 
               
               
                 1480 
                 guanidineacetic acid 
                 35 
                 0.0371 
                 0.9846 
                 42% 
               
               
                 1493 
                 ornithine 
                 50 
                 0.2975 
                 0.9846 
                 54% 
               
               
                 1494 
                 5-oxoproline 
                 50 
                 0.4228 
                 0.9846 
                 14% 
               
               
                 1498 
                 N-6-trimethyl-l-lysine 
                 35 
                 0.2734 
                 0.9846 
                 18% 
               
               
                 1505 
                 orotic acid 
                 50 
                 0.2172 
                 0.9846 
                 26% 
               
               
                 1508 
                 pantothenic acid 
                 35 
                 0.9729 
                 0.9875 
                 −1% 
               
               
                 1519 
                 sucrose 
                 50 
                 0.3449 
                 0.9846 
                 95% 
               
               
                 1557 
                 3-methylglutaric acid 
                 35 
                 0.8338 
                 0.9846 
                 3% 
               
               
                 1558 
                 4-acetamidobutyric acid 
                 35 
                 0.3994 
                 0.9846 
                 −13% 
               
               
                 1559 
                 5-6-dihydrouracil 
                 50 
                 0.2764 
                 0.9846 
                 14% 
               
               
                 1560 
                 L-methyldopa 
                 35 
                 0.3931 
                 0.9846 
                 19% 
               
               
                 1564 
                 citric acid 
                 50 
                 0.4898 
                 0.9846 
                 13% 
               
               
                 1566 
                 3-amino-isobutyrate 
                 50 
                 0.3393 
                 0.9846 
                 41% 
               
               
                 1567 
                 4-hydroxy-3- 
                 50 
                 0.8926 
                 0.9875 
                 −3% 
               
               
                   
                 methoxymandelate 
               
               
                 1568 
                 4-hydroxymandelate 
                 50 
                 0.6452 
                 0.9846 
                 11% 
               
               
                 1569 
                 DL-beta- 
                 35 
                 0.4562 
                 0.9846 
                 16% 
               
               
                   
                 hydroxyphenylethylamine 
               
               
                 1574 
                 histamine 
                 35 
                 0.892 
                 0.9875 
                 −3% 
               
               
                 1580 
                 noradrenaline 
                 50 
                 0.6485 
                 0.9846 
                 11% 
               
               
                 1585 
                 N-acetyl-L-alanine 
                 35 
                 0.5936 
                 0.9846 
                 −8% 
               
               
                 1587 
                 N-acetyl-L-leucine 
                 35 
                 0.7574 
                 0.9846 
                 5% 
               
               
                 1591 
                 N-acetyl-L-valine 
                 35 
                 0.2762 
                 0.9846 
                 34% 
               
               
                 1592 
                 N-acetylneuraminic acid 
                 50 
                 0.9603 
                 0.9875 
                 −1% 
               
               
                 1598 
                 N-tigloylglycine 
                 35 
                 0.434 
                 0.9846 
                 13% 
               
               
                 1604 
                 uric acid 
                 35 
                 0.8166 
                 0.9846 
                 1% 
               
               
                 1640 
                 ascorbic acid 
                 50 
                 0.5353 
                 0.9846 
                 113% 
               
               
                 1648 
                 serine 
                 50 
                 0.448 
                 0.9846 
                 10% 
               
               
                 1649 
                 valine 
                 50 
                 0.8355 
                 0.9846 
                 4% 
               
               
                 1708 
                 7-8-dihydrofolic acid 
                 35 
                 0.3057 
                 0.9846 
                 10% 
               
               
                 1778 
                 gamma-glu-cys 
                 35 
                 0.9805 
                 0.9875 
                 −1% 
               
               
                 1827 
                 riboflavine 
                 35 
                 0.3791 
                 0.9846 
                 29% 
               
               
                 1860 
                 3-nitro-L-tyrosine 
                 35 
                 0.3596 
                 0.9846 
                 26% 
               
               
                 1868 
                 cysteine 
                 50 
                 0.3622 
                 0.9846 
                 69% 
               
               
                 1898 
                 proline 
                 50 
                 0.806 
                 0.9846 
                 −5% 
               
               
                 1899 
                 quinolinic acid 
                 50 
                 0.8475 
                 0.9846 
                 3% 
               
               
                 2078 
                 pyrophosphate 
                 50 
                 0.3881 
                 0.9846 
                 44% 
               
               
                 2092 
                 catechol 
                 35 
                 0.9299 
                 0.9875 
                 3% 
               
               
                 2132 
                 citrulline 
                 50 
                 0.1077 
                 0.9846 
                 29% 
               
               
                 2183 
                 thymidine 
                 35 
                 0.6528 
                 0.9846 
                 −7% 
               
               
                 2245 
                 Metabolite - 294 
                 35 
                 0.1857 
                 0.9846 
                 32% 
               
               
                 2342 
                 serotonin 
                 35 
                 0.631 
                 0.9846 
                 6% 
               
               
                 2734 
                 gamma-L-glutamyl-L- 
                 35 
                 0.1668 
                 0.9846 
                 −24% 
               
               
                   
                 tyrosine 
               
               
                 2829 
                 N-formyl-L-methionine 
                 35 
                 0.3164 
                 0.9846 
                 19% 
               
               
                 2831 
                 adenosine-3-5-cyclic- 
                 35 
                 0.4814 
                 0.9846 
                 −8% 
               
               
                   
                 monophosphate 
               
               
                 3127 
                 hypoxanthine 
                 35 
                 0.8698 
                 0.9875 
                 3% 
               
               
                 3138 
                 pyridoxamine-phosphate 
                 35 
                 0.3482 
                 0.9846 
                 −9% 
               
               
                 3147 
                 xanthine 
                 35 
                 0.3736 
                 0.9846 
                 10% 
               
               
                 3155 
                 3-ureidopropionic acid 
                 35 
                 0.3809 
                 0.9846 
                 17% 
               
               
                 4966 
                 xylitol 
                 50 
                 0.3043 
                 0.9846 
                 38% 
               
               
                 5493 
                 Metabolite - 1059 
                 35 
                 0.7607 
                 0.9846 
                 4% 
               
               
                 5495 
                 Metabolite - 1060 
                 35 
                 0.0016 
                 0.6911 
                 −17% 
               
               
                 5514 
                 Metabolite - 1081 
                 35 
                 0.904 
                 0.9875 
                 0% 
               
               
                 5538 
                 Metabolite - 1101 
                 35 
                 0.5358 
                 0.9846 
                 −21% 
               
               
                 5664 
                 Metabolite - 1101 
                 35 
                 0.506 
                 0.9846 
                 25% 
               
               
                 5687 
                 Metabolite - 1110 
                 35 
                 0.7134 
                 0.9846 
                 −6% 
               
               
                 5697 
                 acetylcarnitine- 
                 35 
                 0.6634 
                 0.9846 
                 12% 
               
               
                 5702 
                 Metabolite - 1114 
                 35 
                 0.4207 
                 0.9846 
                 −23% 
               
               
                 5711 
                 2-hydroxybutyric acid 
                 35 
                 0.7116 
                 0.9846 
                 7% 
               
               
                 5719 
                 Metabolite - 1122 
                 35 
                 0.5481 
                 0.9846 
                 11% 
               
               
                 5727 
                 Metabolite - 1126 
                 35 
                 0.541 
                 0.9846 
                 10% 
               
               
                 5797 
                 Metabolite - 1186 
                 35 
                 0.3318 
                 0.9846 
                 −14% 
               
               
                 6137 
                 Metabolite - 1212 
                 35 
                 0.2597 
                 0.9846 
                 −50% 
               
               
                 6147 
                 Metabolite - 1216 
                 35 
                 0.5806 
                 0.9846 
                 4% 
               
               
                 6238 
                 normetanephrine 
                 50 
                 0.8045 
                 0.9846 
                 −3% 
               
               
                 6253 
                 Metabolite - 1283 
                 35 
                 0.0674 
                 0.9846 
                 −25% 
               
               
                 6278 
                 Metabolite - 1289 
                 35 
                 0.7974 
                 0.9846 
                 4% 
               
               
                 6329 
                 urea 
                 50 
                 0.903 
                 0.9875 
                 2% 
               
               
                 6362 
                 Metabolite - 1323-possible- 
                 35 
                 0.4176 
                 0.9846 
                 18% 
               
               
                   
                 p-cresol-sulfate 
               
               
                 6398 
                 Metabolite - 1335 
                 35 
                 0.4128 
                 0.9846 
                 12% 
               
               
                 6405 
                 Metabolite - 1338 
                 35 
                 0.741 
                 0.9846 
                 −6% 
               
               
                 6413 
                 Metabolite - 1342-possible- 
                 35 
                 0.4637 
                 0.9846 
                 10% 
               
               
                   
                 phenylacetylglutamine-or- 
               
               
                   
                 formyl-N-acetyl-5- 
               
               
                   
                 methoxykynurenamine 
               
               
                 6421 
                 Metabolite - 1345 
                 35 
                 0.5336 
                 0.9846 
                 20% 
               
               
                 6437 
                 Metabolite - 1349-possible- 
                 35 
                 0.5691 
                 0.9846 
                 10% 
               
               
                   
                 N-acetyl-8-O-methyl- 
               
               
                   
                 Neuraminic acid 
               
               
                 6443 
                 Metabolite - 1351 
                 35 
                 0.3894 
                 0.9846 
                 23% 
               
               
                 6477 
                 Metabolite - 1364 
                 35 
                 0.3757 
                 0.9846 
                 167% 
               
               
                 6486 
                 Metabolite - 1368 
                 35 
                 0.5104 
                 0.9846 
                 −22% 
               
               
                 6493 
                 salicyluric acid 
                 35 
                 0.2953 
                 0.9846 
                 888% 
               
               
                 6528 
                 Metabolite - 1383-possible- 
                 35 
                 0.2172 
                 0.9846 
                 287% 
               
               
                   
                 salicyluric-glucuronide 
               
               
                 6760 
                 Metabolite - 1455 
                 35 
                 0.0407 
                 0.9846 
                 −22% 
               
               
                 6764 
                 Metabolite - 1459 
                 35 
                 0.1583 
                 0.9846 
                 36% 
               
               
                 6777 
                 Metabolite - 1463 
                 35 
                 0.172 
                 0.9846 
                 161% 
               
               
                 6787 
                 Metabolite - 1465 
                 35 
                 0.848 
                 0.9846 
                 −3% 
               
               
                 6847 
                 Metabolite - 1496 
                 35 
                 0.2291 
                 0.9846 
                 24% 
               
               
                 6852 
                 Metabolite - 1498 
                 35 
                 0.6978 
                 0.9846 
                 13% 
               
               
                 6987 
                 Metabolite - 1573 
                 35 
                 0.1323 
                 0.9846 
                 18% 
               
               
                 7132 
                 Metabolite - 1667 
                 35 
                 0.3324 
                 0.9846 
                 256% 
               
               
                 7175 
                 Metabolite - 1655 
                 35 
                 0.3706 
                 0.9846 
                 14% 
               
               
                 7177 
                 Metabolite - 1656 
                 35 
                 0.0404 
                 0.9846 
                 68% 
               
               
                 7272 
                 Metabolite - 1679 
                 35 
                 0.4554 
                 0.9846 
                 −10% 
               
               
                 7286 
                 Metabolite - 1682 
                 35 
                 0.363 
                 0.9846 
                 15% 
               
               
                 7359 
                 n-acetyl-L-aspartic acid 
                 35 
                 0.7265 
                 0.9846 
                 −6% 
               
               
                 7639 
                 oxalic acid 
                 35 
                 0.842 
                 0.9846 
                 2% 
               
               
                 7650 
                 Metabolite - 1834 
                 35 
                 0.6964 
                 0.9846 
                 −16% 
               
               
                 7660 
                 Metabolite - 1839 
                 35 
                 0.9696 
                 0.9875 
                 −1% 
               
               
                 7672 
                 Metabolite - 1843 
                 35 
                 0.5216 
                 0.9846 
                 −6% 
               
               
                 7933 
                 Metabolite - 1911 
                 35 
                 0.219 
                 0.9846 
                 41% 
               
               
                 8176 
                 Metabolite - 1974 
                 35 
                 0.4332 
                 0.9846 
                 20% 
               
               
                 8196 
                 Metabolite - 1979-Cl- 
                 35 
                 0.0901 
                 0.9846 
                 96% 
               
               
                   
                 adduct-of-isobar-19 
               
               
                 8210 
                 Metabolite - 1981 
                 35 
                 0.7764 
                 0.9846 
                 5% 
               
               
                 8336 
                 Metabolite - 2005 
                 35 
                 0.3343 
                 0.9846 
                 23% 
               
               
                 8644 
                 Metabolite - 2051 
                 35 
                 0.0878 
                 0.9846 
                 18% 
               
               
                 8677 
                 Metabolite - 2056 
                 35 
                 0.3734 
                 0.9846 
                 −12% 
               
               
                 9007 
                 Metabolite - 2108 
                 35 
                 0.2858 
                 0.9846 
                 −44% 
               
               
                 9038 
                 Metabolite - 2118 
                 35 
                 0.5665 
                 0.9846 
                 −7% 
               
               
                 9113 
                 Metabolite - 2133 
                 35 
                 0.1426 
                 0.9846 
                 −18% 
               
               
                 9165 
                 Metabolite - 2150 
                 35 
                 0.9275 
                 0.9875 
                 1% 
               
               
                 9333 
                 Metabolite - 2174 
                 35 
                 0.4734 
                 0.9846 
                 13% 
               
               
                 9334 
                 Metabolite - 2175 
                 35 
                 0.8327 
                 0.9846 
                 13% 
               
               
                 9458 
                 Metabolite - 2181 
                 35 
                 0.8365 
                 0.9846 
                 −3% 
               
               
                 10058 
                 Metabolite - 2242 
                 35 
                 0.3634 
                 0.9846 
                 427% 
               
               
                 10087 
                 Metabolite - 2249 
                 35 
                 0.3102 
                 0.9846 
                 −22% 
               
               
                 10122 
                 Metabolite - 2254 
                 35 
                 0.4777 
                 0.9846 
                 −40% 
               
               
                 10136 
                 Metabolite - 2034 
                 35 
                 0.8375 
                 0.9846 
                 −5% 
               
               
                 10156 
                 Metabolite - 2259 
                 35 
                 0.836 
                 0.9846 
                 −7% 
               
               
                 10240 
                 4-acetominophen-sulfate 
                 35 
                 0.2026 
                 0.9846 
                 34% 
               
               
                 10245 
                 Metabolite - 2269- 
                 35 
                 0.8222 
                 0.9846 
                 −2% 
               
               
                 10247 
                 Metabolite - 2270 
                 35 
                 0.6261 
                 0.9846 
                 15% 
               
               
                 10252 
                 Metabolite - 2271 
                 35 
                 0.2147 
                 0.9846 
                 30% 
               
               
                 10286 
                 Metabolite - 2272 
                 35 
                 0.4099 
                 0.9846 
                 −34% 
               
               
                 10309 
                 Metabolite - 2277 
                 35 
                 0.3674 
                 0.9846 
                 −12% 
               
               
                 10347 
                 Metabolite - 2285 
                 35 
                 0.8582 
                 0.9846 
                 4% 
               
               
                 10407 
                 Metabolite - 2059 
                 35 
                 0.663 
                 0.9846 
                 −6% 
               
               
                 10424 
                 Metabolite - 2292 
                 35 
                 0.1432 
                 0.9846 
                 30% 
               
               
                 10433 
                 Metabolite - 2293-possible- 
                 35 
                 0.3141 
                 0.9846 
                 1403% 
               
               
                   
                 O-desmethylvenlafaxine- 
               
               
                   
                 glucuronide 
               
               
                 10490 
                 Metabolite - 2319 
                 35 
                 0.83 
                 0.9846 
                 −4% 
               
               
                 10526 
                 Metabolite - 2323 
                 35 
                 0.8463 
                 0.9846 
                 4% 
               
               
                 10544 
                 Metabolite - 2329 
                 35 
                 0.9805 
                 0.9875 
                 1% 
               
               
                 10555 
                 Metabolite - 2348 
                 35 
                 0.2902 
                 0.9846 
                 65% 
               
               
                 10570 
                 Metabolite - 2366 
                 35 
                 0.1258 
                 0.9846 
                 −37% 
               
               
                 10629 
                 Metabolite - 2386 
                 35 
                 0.7455 
                 0.9846 
                 −4% 
               
               
                 10644 
                 Metabolite - 2387 
                 35 
                 0.3475 
                 0.9846 
                 −24% 
               
               
                 10667 
                 Metabolite - 2389 
                 35 
                 0.2017 
                 0.9846 
                 22% 
               
               
                 10672 
                 Metabolite - 2390 
                 35 
                 0.9346 
                 0.9875 
                 1% 
               
               
                 10737 
                 Isobar-1-includes- 
                 35 
                 0.4849 
                 0.9846 
                 −26% 
               
               
                   
                 mannose-fructose-glucose- 
               
               
                   
                 galactose-alpha-L- 
               
               
                   
                 sorbopyranose-Inositol-D- 
               
               
                   
                 allose-D--altrose-D- 
               
               
                   
                 psicone 
               
               
                 10741 
                 Isobar-2-includes-2- 
                 35 
                 0.356 
                 0.9846 
                 −61% 
               
               
                   
                 aminoisobutyric acid-3- 
               
               
                   
                 amino-isobutyrate-2- 
               
               
                   
                 amino-butyrate-4- 
               
               
                   
                 aminobutanoic acid- 
               
               
                   
                 dimethylglycine-choline- 
               
               
                 10743 
                 Isobar-4-includes-Gluconic 
                 35 
                 0.986 
                 0.9883 
                 0% 
               
               
                   
                 acid-DL-arabinose-D- 
               
               
                   
                 ribose-L-xylose-DL- 
               
               
                   
                 lyxose-D-xylulose 
               
               
                 10746 
                 Isobar-6-includes-valine- 
                 35 
                 0.8873 
                 0.9875 
                 4% 
               
               
                   
                 betaine 
               
               
                 10785 
                 Metabolite - 2506 
                 35 
                 0.6703 
                 0.9846 
                 7% 
               
               
                 10825 
                 Metabolite - 2546 
                 35 
                 0.3625 
                 0.9846 
                 13% 
               
               
                 10872 
                 Metabolite - 2550 
                 35 
                 0.5812 
                 0.9846 
                 −11% 
               
               
                 10906 
                 Metabolite - 2557-possible- 
                 35 
                 0.0411 
                 0.9846 
                 64% 
               
               
                   
                 Pantoprazole-metabolite 
               
               
                 11053 
                 Metabolite - 2567 
                 35 
                 0.7296 
                 0.9846 
                 5% 
               
               
                 11085 
                 Metabolite - 2588 
                 35 
                 0.2272 
                 0.9846 
                 25% 
               
               
                 11110 
                 Metabolite - 2591 
                 35 
                 0.4451 
                 0.9846 
                 17% 
               
               
                 11173 
                 Metabolite - 2607 
                 35 
                 0.2724 
                 0.9846 
                 42% 
               
               
                 11219 
                 Metabolite - 2686 
                 35 
                 0.4501 
                 0.9846 
                 13% 
               
               
                 11264 
                 Metabolite - 2698 
                 35 
                 0.6617 
                 0.9846 
                 27% 
               
               
                 11271 
                 Metabolite - 2700 
                 35 
                 0.1367 
                 0.9846 
                 48% 
               
               
                 11292 
                 Metabolite - 2703 
                 35 
                 0.6289 
                 0.9846 
                 −6% 
               
               
                 11299 
                 Metabolite - 2706 
                 35 
                 0.2913 
                 0.9846 
                 −22% 
               
               
                 11390 
                 Metabolite - 2726 
                 35 
                 0.3521 
                 0.9846 
                 −14% 
               
               
                 11411 
                 Metabolite - 2746 
                 35 
                 0.2543 
                 0.9846 
                 −21% 
               
               
                 11438 
                 phosphate 
                 50 
                 0.5453 
                 0.9846 
                 11% 
               
               
                 11484 
                 Metabolite - 2752 
                 35 
                 0.245 
                 0.9846 
                 18% 
               
               
                 11661 
                 Metabolite - 2781 
                 35 
                 0.7701 
                 0.9846 
                 −4% 
               
               
                 11777 
                 glycine 
                 50 
                 0.5674 
                 0.9846 
                 10% 
               
               
                 11808 
                 Metabolite - 2807 
                 35 
                 0.0487 
                 0.9846 
                 62% 
               
               
                 11851 
                 Metabolite - 2811 
                 35 
                 0.0085 
                 0.9846 
                 161% 
               
               
                 12025 
                 cis-aconitic acid 
                 50 
                 0.3727 
                 0.9846 
                 58% 
               
               
                 12055 
                 galactose 
                 50 
                 0.6975 
                 0.9846 
                 11% 
               
               
                 12102 
                 o-phosphoethanolamine 
                 50 
                 0.6267 
                 0.9846 
                 −13% 
               
               
                 12104 
                 Metabolite - 2852 
                 35 
                 0.5159 
                 0.9846 
                 29% 
               
               
                 12109 
                 Metabolite - 2853 
                 35 
                 0.9627 
                 0.9875 
                 1% 
               
               
                 12129 
                 beta-hydroxyisovaleric 
                 50 
                 0.8271 
                 0.9846 
                 4% 
               
               
                   
                 acid 
               
               
                 12300 
                 Metabolite - 2868 
                 35 
                 0.7519 
                 0.9846 
                 −16% 
               
               
                 12358 
                 (1′R,1′S)_biopterin 
                 35 
                 0.2306 
                 0.9846 
                 26% 
               
               
                 12426 
                 Metabolite - 2416 
                 35 
                 0.4534 
                 0.9846 
                 20% 
               
               
                 12463 
                 Metabolite - 2893-possible- 
                 35 
                 0.4566 
                 0.9846 
                 18% 
               
               
                   
                 demethylated- 
               
               
                   
                 Rosiglitazone 
               
               
                 12474 
                 Metabolite - 2897 
                 35 
                 0.2372 
                 0.9846 
                 −17% 
               
               
                 12593 
                 Metabolite - 2973 
                 50 
                 0.0377 
                 0.9846 
                 −25% 
               
               
                 12641 
                 meso-erythritol 
                 50 
                 0.9483 
                 0.9875 
                 −2% 
               
               
                 12644 
                 Metabolite - 3016 
                 50 
                 0.3011 
                 0.9846 
                 −8% 
               
               
                 12648 
                 Metabolite - 3020 
                 50 
                 0.8127 
                 0.9846 
                 5% 
               
               
                 12666 
                 Metabolite - 3033 
                 50 
                 0.8413 
                 0.9846 
                 3% 
               
               
                 12711 
                 Metabolite - 3053 
                 35 
                 0.5017 
                 0.9846 
                 24% 
               
               
                 12720 
                 Metabolite - 3056 
                 35 
                 0.5412 
                 0.9846 
                 8% 
               
               
                 12765 
                 inositol 
                 50 
                 0.4102 
                 0.9846 
                 −27% 
               
               
                 12770 
                 Metabolite - 3090 
                 50 
                 0.1121 
                 0.9846 
                 −11% 
               
               
                 12771 
                 Metabolite - 3091 
                 50 
                 0.2399 
                 0.9846 
                 −25% 
               
               
                 12795 
                 Metabolite - 3113 
                 50 
                 0.3928 
                 0.9846 
                 −14% 
               
               
                 12856 
                 Metabolite - 3123 
                 35 
                 0.4327 
                 0.9846 
                 17% 
               
               
                 12902 
                 Metabolite - 3127 
                 35 
                 0.765 
                 0.9846 
                 −4% 
               
               
                 12904 
                 Metabolite - 2457 
                 35 
                 0.0497 
                 0.9846 
                 66% 
               
               
                 12924 
                 Metabolite - 3131 
                 35 
                 0.7354 
                 0.9846 
                 −7% 
               
               
                 12938 
                 Metabolite - 2459 
                 35 
                 0.9267 
                 0.9875 
                 −1% 
               
               
                 13018 
                 Metabolite - 3138 
                 35 
                 0.9748 
                 0.9875 
                 0% 
               
               
                 13136 
                 Metabolite - 3163-possible- 
                 35 
                 0.9502 
                 0.9875 
                 1% 
               
               
                   
                 methylcytidine- 
               
               
                   
                 benserazide-Pyr-Gln-OH- 
               
               
                   
                 or-glycerophosphocholine- 
               
               
                 13153 
                 Metabolite - 3169 
                 35 
                 0.6836 
                 0.9846 
                 13% 
               
               
                 13179 
                 Metabolite - 3176 
                 35 
                 0.8382 
                 0.9846 
                 −13% 
               
               
                 13214 
                 Metabolite - 3183-possible- 
                 35 
                 0.6928 
                 0.9846 
                 8% 
               
               
                   
                 gamma-L-glutamyl-L- 
               
               
                   
                 phenylalanine 
               
               
                 13217 
                 Metabolite - 3184 
                 35 
                 0.3549 
                 0.9846 
                 10% 
               
               
                 13249 
                 Metabolite - 3215 
                 35 
                 0.8582 
                 0.9846 
                 3% 
               
               
                 13251 
                 Metabolite - 3216 
                 35 
                 0.3024 
                 0.9846 
                 −7% 
               
               
                 13265 
                 Metabolite - 3221 
                 35 
                 0.9343 
                 0.9875 
                 −2% 
               
               
                 13297 
                 Metabolite - 3231 
                 35 
                 0.9212 
                 0.9875 
                 −2% 
               
               
                 13318 
                 DL-indole-3-lactic acid 
                 35 
                 0.4237 
                 0.9846 
                 −19% 
               
               
                 13356 
                 Metabolite - 3246-possible- 
                 35 
                 0.5345 
                 0.9846 
                 −8% 
               
               
                   
                 Ala-GLy-glycyl-sarcosine- 
               
               
                   
                 or-ureido-butyric acid 
               
               
                 13459 
                 Metabolite - 3305 
                 35 
                 0.483 
                 0.9846 
                 16% 
               
               
                 13484 
                 Metabolite - 3309 
                 35 
                 0.8589 
                 0.9846 
                 3% 
               
               
                 13493 
                 Metabolite - 3311- 
                 35 
                 0.1888 
                 0.9846 
                 56% 
               
               
                 13505 
                 Metabolite - 3313 
                 35 
                 0.5469 
                 0.9846 
                 −13% 
               
               
                 13534 
                 Metabolite - 3320-possible- 
                 35 
                 0.6718 
                 0.9846 
                 13% 
               
               
                   
                 pimpinellin-or- 
               
               
                   
                 tetrahydroxybenzophenone 
               
               
                 13545 
                 Metabolite - 3322 
                 35 
                 0.393 
                 0.9846 
                 −14% 
               
               
                 13589 
                 Metabolite - 3327 
                 35 
                 0.2554 
                 0.9846 
                 26% 
               
               
                 13594 
                 Metabolite - 3329 
                 35 
                 0.9464 
                 0.9875 
                 −2% 
               
               
                 13704 
                 Metabolite - 3355 
                 35 
                 0.2556 
                 0.9846 
                 20% 
               
               
                 13744 
                 Metabolite - 3364 
                 35 
                 0.2659 
                 0.9846 
                 19% 
               
               
                 13775 
                 Metabolite - 3370 
                 35 
                 0.5874 
                 0.9846 
                 12% 
               
               
                 13791 
                 Metabolite - 3373 
                 35 
                 0.985 
                 0.9883 
                 0% 
               
               
                 13803 
                 Metabolite - 3377 
                 35 
                 0.5535 
                 0.9846 
                 −22% 
               
               
                 13817 
                 Metabolite - 3380 
                 35 
                 0.3112 
                 0.9846 
                 −11% 
               
               
                 13820 
                 beta-nicotinamide- 
                 35 
                 0.8355 
                 0.9846 
                 4% 
               
               
                   
                 mononucleotide 
               
               
                 13847 
                 Metabolite - 3387 
                 35 
                 0.7957 
                 0.9846 
                 4% 
               
               
                 13904 
                 Metabolite - 3402 
                 35 
                 0.3187 
                 0.9846 
                 71% 
               
               
                 13968 
                 Metabolite - 3409 
                 35 
                 0.3858 
                 0.9846 
                 18% 
               
               
                 14036 
                 Metabolite - 3427 
                 35 
                 0.7015 
                 0.9846 
                 8% 
               
               
                 14066 
                 Metabolite - 3433 
                 35 
                 0.7142 
                 0.9846 
                 −4% 
               
               
                 14084 
                 Metabolite - 3436 
                 35 
                 0.5508 
                 0.9846 
                 10% 
               
               
                 14115 
                 Metabolite - 3440 
                 35 
                 0.3104 
                 0.9846 
                 −64% 
               
               
                 14125 
                 Metabolite - 3443 
                 35 
                 0.5809 
                 0.9846 
                 11% 
               
               
                 14170 
                 Metabolite - 3457 
                 35 
                 0.6752 
                 0.9846 
                 12% 
               
               
                 14220 
                 Metabolite - 3470 
                 35 
                 0.8918 
                 0.9875 
                 4% 
               
               
                 14249 
                 Metabolite - 3476 
                 35 
                 0.0695 
                 0.9846 
                 82% 
               
               
                 14368 
                 Metabolite - 3489 
                 35 
                 0.3569 
                 0.9846 
                 −27% 
               
               
                 14406 
                 Metabolite - 3493 
                 35 
                 0.818 
                 0.9846 
                 3% 
               
               
                 14453 
                 Metabolite - 3507 
                 35 
                 0.5637 
                 0.9846 
                 14% 
               
               
                 14471 
                 Metabolite - 3516 
                 35 
                 0.2008 
                 0.9846 
                 34% 
               
               
                 14506 
                 Metabolite - 3543 
                 35 
                 0.5679 
                 0.9846 
                 −18% 
               
               
                 14539 
                 Metabolite - 3564 
                 35 
                 0.1262 
                 0.9846 
                 −38% 
               
               
                 14595 
                 Metabolite - 3576 
                 35 
                 0.4931 
                 0.9846 
                 9% 
               
               
                 14640 
                 Metabolite - 3604 
                 35 
                 0.1561 
                 0.9846 
                 20% 
               
               
                 14641 
                 Metabolite - 3605 
                 35 
                 0.1604 
                 0.9846 
                 44% 
               
               
                 14731 
                 Metabolite - 3659 
                 35 
                 0.4077 
                 0.9846 
                 18% 
               
               
                 14732 
                 Metabolite - 3660 
                 35 
                 0.2255 
                 0.9846 
                 31% 
               
               
                 14733 
                 Metabolite - 3661 
                 35 
                 0.7777 
                 0.9846 
                 −9% 
               
               
                 14759 
                 Metabolite - 3667 
                 35 
                 0.2647 
                 0.9846 
                 19% 
               
               
                 14762 
                 Metabolite - 3668 
                 35 
                 0.57 
                 0.9846 
                 −5% 
               
               
                 14766 
                 Metabolite - 3670 
                 35 
                 0.5103 
                 0.9846 
                 12% 
               
               
                 14769 
                 Metabolite - 3691 
                 35 
                 0.6776 
                 0.9846 
                 −8% 
               
               
                 14808 
                 Metabolite - 3701 
                 35 
                 0.0336 
                 0.9846 
                 −31% 
               
               
                 14835 
                 Metabolite - 3706 
                 35 
                 0.9101 
                 0.9875 
                 2% 
               
               
                 14840 
                 Metabolite - 3708 
                 35 
                 0.8511 
                 0.9846 
                 −6% 
               
               
                 14907 
                 Metabolite - 3734 
                 35 
                 0.3113 
                 0.9846 
                 16% 
               
               
                 14983 
                 Metabolite - 3754 
                 35 
                 0.9005 
                 0.9875 
                 −2% 
               
               
                 14984 
                 Metabolite - 3755 
                 35 
                 0.3521 
                 0.9846 
                 154% 
               
               
                 15017 
                 Metabolite - 3761 
                 35 
                 0.1689 
                 0.9846 
                 21% 
               
               
                 15057 
                 Metabolite - 3771 
                 35 
                 0.1457 
                 0.9846 
                 52% 
               
               
                 15064 
                 Metabolite - 3773 
                 35 
                 0.4225 
                 0.9846 
                 −10% 
               
               
                 15096 
                 N-acetyl-D-glucosamine 
                 50 
                 0.612 
                 0.9846 
                 10% 
               
               
                 15121 
                 Metabolite - 3786 
                 35 
                 0.3986 
                 0.9846 
                 20% 
               
               
                 15124 
                 porphobilinogen 
                 35 
                 0.8882 
                 0.9875 
                 2% 
               
               
                 15125 
                 (2- 
                 35 
                 0.1453 
                 0.9846 
                 14% 
               
               
                   
                 Aminoethyl)phosphonate 
               
               
                 15128 
                 DL-homocysteine 
                 35 
                 0.0781 
                 0.9846 
                 46% 
               
               
                 15129 
                 D-alanyl-D-alanine 
                 35 
                 0.9606 
                 0.9875 
                 1% 
               
               
                 15130 
                 diaminopimelic acid 
                 35 
                 0.4317 
                 0.9846 
                 −9% 
               
               
                 15131 
                 dethiobiotin 
                 35 
                 0.7544 
                 0.9846 
                 −6% 
               
               
                 15187 
                 Metabolite - 3800 
                 35 
                 0.7143 
                 0.9846 
                 −8% 
               
               
                 15197 
                 Metabolite - 3802 
                 35 
                 0.701 
                 0.9846 
                 8% 
               
               
                 15201 
                 Metabolite - 3803 
                 35 
                 0.3018 
                 0.9846 
                 16% 
               
               
                 15202 
                 Metabolite - 3804 
                 35 
                 0.213 
                 0.9846 
                 −22% 
               
               
                 15203 
                 Metabolite - 3805 
                 35 
                 0.9354 
                 0.9875 
                 −2% 
               
               
                 15207 
                 Metabolite - 3806 
                 35 
                 0.1744 
                 0.9846 
                 −33% 
               
               
                 15211 
                 Metabolite - 3807 
                 35 
                 0.8708 
                 0.9875 
                 2% 
               
               
                 15220 
                 Metabolite - 3813 
                 35 
                 0.3635 
                 0.9846 
                 17% 
               
               
                 15228 
                 Metabolite - 3817 
                 35 
                 0.5239 
                 0.9846 
                 −12% 
               
               
                 15240 
                 Metabolite - 3824 
                 35 
                 0.8028 
                 0.9846 
                 −7% 
               
               
                 15249 
                 Metabolite - 3828 
                 35 
                 0.8756 
                 0.9875 
                 3% 
               
               
                 15251 
                 Metabolite - 3830 
                 35 
                 0.0975 
                 0.9846 
                 39% 
               
               
                 15253 
                 Metabolite - 3832-possible- 
                 35 
                 0.2712 
                 0.9846 
                 −41% 
               
               
                   
                 phenol-sulfate 
               
               
                 15258 
                 Metabolite - 3834-Peptide 
                 35 
                 0.4949 
                 0.9846 
                 18% 
               
               
                 15275 
                 Metabolite - 3840 
                 35 
                 0.6594 
                 0.9846 
                 5% 
               
               
                 15276 
                 Metabolite - 3841 
                 35 
                 0.3623 
                 0.9846 
                 58% 
               
               
                 15278 
                 Metabolite - 3843 
                 35 
                 0.8581 
                 0.9846 
                 −4% 
               
               
                 15284 
                 Metabolite - 3847 
                 35 
                 0.9705 
                 0.9875 
                 0% 
               
               
                 15294 
                 Metabolite - 3855 
                 35 
                 0.8089 
                 0.9846 
                 5% 
               
               
                 15312 
                 Metabolite - 3873 
                 35 
                 0.609 
                 0.9846 
                 −8% 
               
               
                 15315 
                 Metabolite - 3876 
                 35 
                 0.379 
                 0.9846 
                 29% 
               
               
                 15324 
                 Metabolite - 3878 
                 35 
                 0.3307 
                 0.9846 
                 −18% 
               
               
                 15326 
                 Metabolite - 3879 
                 35 
                 0.9133 
                 0.9875 
                 −3% 
               
               
                 15328 
                 azelaic acid 
                 35 
                 0.1572 
                 0.9846 
                 −33% 
               
               
                 15335 
                 mannitol 
                 50 
                 0.123 
                 0.9846 
                 50% 
               
               
                 15336 
                 tartaric acid 
                 35 
                 0.2935 
                 0.9846 
                 −26% 
               
               
                 15356 
                 Metabolite - 3886 
                 35 
                 0.5807 
                 0.9846 
                 8% 
               
               
                 15359 
                 Metabolite - 3887 
                 35 
                 0.7867 
                 0.9846 
                 −5% 
               
               
                 15365 
                 sn-Glycerol-3-phosphate 
                 50 
                 0.8503 
                 0.9846 
                 −7% 
               
               
                 15374 
                 Metabolite - 3893 
                 35 
                 0.8837 
                 0.9875 
                 2% 
               
               
                 15382 
                 Metabolite - 3898 
                 35 
                 0.6325 
                 0.9846 
                 4% 
               
               
                 15410 
                 Metabolite - 3908 
                 35 
                 0.5194 
                 0.9846 
                 10% 
               
               
                 15411 
                 Metabolite - 3909 
                 35 
                 0.6385 
                 0.9846 
                 −23% 
               
               
                 15418 
                 Metabolite - 3911 
                 35 
                 0.4593 
                 0.9846 
                 8% 
               
               
                 15496 
                 agmatine 
                 35 
                 0.0364 
                 0.9846 
                 34% 
               
               
                 15500 
                 carnitine 
                 35 
                 0.7459 
                 0.9846 
                 10% 
               
               
                 15529 
                 Metabolite - 3951 
                 35 
                 0.9957 
                 0.9957 
                 0% 
               
               
                 15532 
                 Metabolite - 3952 
                 35 
                 0.4244 
                 0.9846 
                 −16% 
               
               
                 15535 
                 Metabolite - 3955 
                 35 
                 0.9603 
                 0.9875 
                 1% 
               
               
                 15541 
                 Metabolite - 3957 
                 35 
                 0.8287 
                 0.9846 
                 −3% 
               
               
                 15599 
                 Metabolite - 3963 
                 35 
                 0.3146 
                 0.9846 
                 24% 
               
               
                 15610 
                 Metabolite - 3970 
                 35 
                 0.4461 
                 0.9846 
                 17% 
               
               
                 15620 
                 Metabolite - 3973 
                 35 
                 0.3553 
                 0.9846 
                 44% 
               
               
                 15626 
                 Metabolite - 3977 
                 35 
                 0.1456 
                 0.9846 
                 −35% 
               
               
                 15636 
                 Metabolite - 3981 
                 35 
                 0.5962 
                 0.9846 
                 −16% 
               
               
                 15641 
                 Metabolite - 3986 
                 35 
                 0.6453 
                 0.9846 
                 −6% 
               
               
                 15650 
                 1-methyladenosine 
                 35 
                 0.8651 
                 0.9875 
                 −2% 
               
               
                 15667 
                 2-isopropylmalic acid 
                 50 
                 0.6338 
                 0.9846 
                 −24% 
               
               
                 15676 
                 3-methyl-2-oxovaleric acid 
                 35 
                 0.4947 
                 0.9846 
                 16% 
               
               
                 15677 
                 3-methyl-L-histidine 
                 35 
                 0.046 
                 0.9846 
                 −23% 
               
               
                 15679 
                 xanthurenic acid 
                 50 
                 0.5776 
                 0.9846 
                 14% 
               
               
                 15681 
                 4-Guanidinobutanoic acid 
                 35 
                 0.8135 
                 0.9846 
                 4% 
               
               
                 15704 
                 heptanedioic acid 
                 35 
                 0.7689 
                 0.9846 
                 −3% 
               
               
                 15716 
                 L-beta-imidazolelactic acid 
                 50 
                 0.5938 
                 0.9846 
                 18% 
               
               
                 15730 
                 suberic acid 
                 35 
                 0.2788 
                 0.9846 
                 −13% 
               
               
                 15737 
                 hydroxyacetic acid 
                 50 
                 0.5729 
                 0.9846 
                 −9% 
               
               
                 15743 
                 N-N-dimethylarginine 
                 35 
                 0.7457 
                 0.9846 
                 4% 
               
               
                 15753 
                 hippuric acid 
                 35 
                 0.4325 
                 0.9846 
                 14% 
               
               
                 15778 
                 benzoic acid 
                 35 
                 0.1887 
                 0.9846 
                 63% 
               
               
                 15804 
                 maltose 
                 50 
                 0.428 
                 0.9846 
                 64% 
               
               
                 15835 
                 L-xylose 
                 50 
                 0.7767 
                 0.9846 
                 10% 
               
               
                 15948 
                 S-adenosyl-l-homocysteine 
                 35 
                 0.6109 
                 0.9846 
                 −11% 
               
               
                 15964 
                 D-arabitol 
                 50 
                 0.9713 
                 0.9875 
                 1% 
               
               
                 16002 
                 Metabolite - 3992-possible- 
                 35 
                 0.1682 
                 0.9846 
                 16% 
               
               
                   
                 Cl-adduct-of-Formate- 
               
               
                   
                 dimer 
               
               
                 16016 
                 Metabolite - 3994 
                 35 
                 0.1703 
                 0.9846 
                 −24% 
               
               
                 16034 
                 Metabolite - 4002 
                 50 
                 0.1968 
                 0.9846 
                 30% 
               
               
                 16071 
                 Metabolite - 4020 
                 50 
                 0.6192 
                 0.9846 
                 8% 
               
               
                 16082 
                 Metabolite - 4027 
                 50 
                 0.7798 
                 0.9846 
                 5% 
               
               
                 16107 
                 lysine 
                 50 
                 0.2773 
                 0.9846 
                 145% 
               
               
                 16175 
                 Metabolite - 4092 
                 35 
                 0.4841 
                 0.9846 
                 −13% 
               
               
                 16197 
                 Metabolite - 4112 
                 35 
                 0.8282 
                 0.9846 
                 4% 
               
               
                 16217 
                 Metabolite - 4116 
                 35 
                 0.8574 
                 0.9846 
                 −6% 
               
               
                 16230 
                 Isobar-29-includes-R-S- 
                 35 
                 0.0326 
                 0.9846 
                 114% 
               
               
                   
                 hydroorotic acid-5-6- 
               
               
                   
                 dihydroorotic acid 
               
               
                 16232 
                 Isobar-17-includes- 
                 35 
                 0.7984 
                 0.9846 
                 5% 
               
               
                   
                 arginine-N-alpha-acetyl- 
               
               
                   
                 ornithine 
               
               
                 16233 
                 Isobar-13-includes-5-keto- 
                 35 
                 0.7037 
                 0.9846 
                 −8% 
               
               
                   
                 D-gluconic acid-2-keto-L- 
               
               
                   
                 gulonic acid-D-glucuronic 
               
               
                   
                 acid-D-galacturonic acid 
               
               
                 16235 
                 Isobar-19-includes-D- 
                 35 
                 0.1465 
                 0.9846 
                 66% 
               
               
                   
                 saccharic acid-1-5- 
               
               
                   
                 anhydro-D-glucitol-2- 
               
               
                   
                 deoxy-D-galactose-2- 
               
               
                   
                 deoxy-D-glucose-L-fucose- 
               
               
                   
                 L-rhamnose 
               
               
                 16243 
                 L-kynurenine 
                 35 
                 0.5787 
                 0.9846 
                 −8% 
               
               
                 16276 
                 Isobar-38-includes-N- 
                 35 
                 0.4495 
                 0.9846 
                 19% 
               
               
                   
                 acetyl-L-methionine-5- 
               
               
                   
                 hydroxy-1H-indole-3- 
               
               
                   
                 acetic acid 
               
               
                 16278 
                 Isobar-35-includes-D- 
                 35 
                 0.1346 
                 0.9846 
                 20% 
               
               
                   
                 arabinose-5-phosphate-D- 
               
               
                   
                 ribulose-5-phosphate- 
               
               
                   
                 alpha-D-ribose-5- 
               
               
                   
                 phosphate 
               
               
                 16290 
                 Metabolite - 4133 
                 50 
                 0.4411 
                 0.9846 
                 35% 
               
               
                 16337 
                 Metabolite - 4167 
                 35 
                 0.633 
                 0.9846 
                 12% 
               
               
                 16338 
                 Metabolite - 4168 
                 35 
                 0.6584 
                 0.9846 
                 20% 
               
               
                 16457 
                 Metabolite - 4233 
                 35 
                 0.4705 
                 0.9846 
                 21% 
               
               
                 16462 
                 Metabolite - 4234 
                 35 
                 0.1194 
                 0.9846 
                 57% 
               
               
                 16496 
                 Metabolite - 4251 
                 50 
                 0.1706 
                 0.9846 
                 −16% 
               
               
                 16506 
                 Metabolite - 4271 
                 50 
                 0.2282 
                 0.9846 
                 31% 
               
               
                 16816 
                 Metabolite - 4494 
                 50 
                 0.938 
                 0.9875 
                 −1% 
               
               
                 16818 
                 Metabolite - 4495 
                 50 
                 0.3478 
                 0.9846 
                 18% 
               
               
                 16819 
                 Metabolite - 4496 
                 50 
                 0.4825 
                 0.9846 
                 6% 
               
               
                 16821 
                 Metabolite - 4498 
                 50 
                 0.2269 
                 0.9846 
                 34% 
               
               
                 16822 
                 Metabolite - 4499 
                 50 
                 0.5555 
                 0.9846 
                 11% 
               
               
                 16823 
                 Metabolite - 4500 
                 50 
                 0.3974 
                 0.9846 
                 63% 
               
               
                 16824 
                 iminodiacetic acid 
                 50 
                 0.1445 
                 0.9846 
                 −23% 
               
               
                 16827 
                 Metabolite - 4502 
                 50 
                 0.6363 
                 0.9846 
                 −1% 
               
               
                 16829 
                 Metabolite - 4503 
                 50 
                 0.2869 
                 0.9846 
                 23% 
               
               
                 16831 
                 Metabolite - 4504 
                 50 
                 0.7348 
                 0.9846 
                 6% 
               
               
                 16834 
                 Metabolite - 4505 
                 50 
                 0.6099 
                 0.9846 
                 15% 
               
               
                 16837 
                 Metabolite - 4507 
                 50 
                 0.2767 
                 0.9846 
                 26% 
               
               
                 16848 
                 Metabolite - 4511 
                 50 
                 0.3715 
                 0.9846 
                 33% 
               
               
                 16851 
                 Metabolite - 4512 
                 50 
                 0.1504 
                 0.9846 
                 59% 
               
               
                 16859 
                 Metabolite - 4516 
                 50 
                 0.6517 
                 0.9846 
                 8% 
               
               
                 16860 
                 Metabolite - 4517 
                 50 
                 0.7046 
                 0.9846 
                 10% 
               
               
                 16861 
                 Metabolite - 4518 
                 50 
                 0.9422 
                 0.9875 
                 1% 
               
               
                 16862 
                 Metabolite - 4519 
                 50 
                 0.7079 
                 0.9846 
                 −11% 
               
               
                 16863 
                 Metabolite - 4520 
                 50 
                 0.9455 
                 0.9875 
                 −2% 
               
               
                 16864 
                 Metabolite - 4521 
                 50 
                 0.8773 
                 0.9875 
                 −5% 
               
               
                 16865 
                 Metabolite - 4522 
                 50 
                 0.6761 
                 0.9846 
                 7% 
               
               
                 16866 
                 Metabolite - 4523 
                 50 
                 0.7153 
                 0.9846 
                 6% 
               
               
                 16867 
                 Metabolite - 4524 
                 50 
                 0.2787 
                 0.9846 
                 −31% 
               
               
                 16952 
                 Metabolite - 4593 
                 50 
                 0.2049 
                 0.9846 
                 18% 
               
               
                 16959 
                 Metabolite - 4595 
                 50 
                 0.7468 
                 0.9846 
                 3% 
               
               
                 17028 
                 Metabolite - 4611 
                 50 
                 0.872 
                 0.9875 
                 3% 
               
               
                 17050 
                 Metabolite - 4618 
                 50 
                 0.2699 
                 0.9846 
                 72% 
               
               
                 17064 
                 Metabolite - 4624 
                 50 
                 0.3903 
                 0.9846 
                 13% 
               
               
                 17072 
                 Metabolite - 4628 
                 50 
                 0.2516 
                 0.9846 
                 81% 
               
               
                 17074 
                 Metabolite - 4629 
                 50 
                 0.6487 
                 0.9846 
                 9% 
               
               
                 17080 
                 Metabolite - 4632 
                 50 
                 0.8257 
                 0.9846 
                 7% 
               
               
                 17083 
                 Metabolite - 4634 
                 50 
                 0.7731 
                 0.9846 
                 6% 
               
               
                 17084 
                 Metabolite - 4635 
                 50 
                 0.3361 
                 0.9846 
                 134% 
               
               
                 17085 
                 Metabolite - 4636 
                 50 
                 0.5178 
                 0.9846 
                 18% 
               
               
                 17086 
                 Metabolite - 4637 
                 50 
                 0.834 
                 0.9846 
                 7% 
               
               
                 17087 
                 Metabolite - 4638 
                 50 
                 0.2699 
                 0.9846 
                 44% 
               
               
                 17088 
                 Metabolite - 4639 
                 50 
                 0.3228 
                 0.9846 
                 32% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 10 
               
             
             
               
                   
               
               
                 Urine Metabolite Biomarkers to distinguish Non-cancer from Higher 
               
               
                 Grade PCA. 
               
             
          
           
               
                   
                   
                   
                   
                   
                 % 
               
               
                   
                   
                   
                   
                   
                 Change 
               
               
                 COMP_ID 
                 COMPOUND 
                 LIB_ID 
                 p-value 
                 q-value 
                 in PCA 
               
               
                   
               
             
          
           
               
                 53 
                 glutamine 
                 50 
                 0.2634 
                 0.2182 
                 39% 
               
               
                 54 
                 tryptophan 
                 35 
                 0.1769 
                 0.1876 
                 25% 
               
               
                 57 
                 glutamic acid 
                 50 
                 0.3771 
                 0.2666 
                 18% 
               
               
                 59 
                 histidine 
                 50 
                 0.1191 
                 0.1705 
                 61% 
               
               
                 60 
                 leucine 
                 50 
                 0.0862 
                 0.1546 
                 58% 
               
               
                 64 
                 phenylalanine 
                 35 
                 0.0753 
                 0.1546 
                 33% 
               
               
                 418 
                 guanine 
                 50 
                 0.0722 
                 0.1546 
                 56% 
               
               
                 512 
                 asparagine 
                 50 
                 0.1886 
                 0.1931 
                 45% 
               
               
                 513 
                 creatinine 
                 35 
                 0.1327 
                 0.1736 
                 21% 
               
               
                 521 
                 homogentisate 
                 50 
                 0.1389 
                 0.1744 
                 59% 
               
               
                 527 
                 lactate 
                 50 
                 0.4598 
                 0.2867 
                 −11% 
               
               
                 528 
                 alpha-keto-glutarate 
                 35 
                 0.7074 
                 0.3708 
                 12% 
               
               
                 531 
                 3-hydroxy-3- 
                 50 
                 0.378 
                 0.2666 
                 24% 
               
               
                   
                 methylglutarate 
               
               
                 541 
                 4-hydroxyphenylacetate 
                 50 
                 0.2908 
                 0.2279 
                 32% 
               
               
                 542 
                 3-hydroxybutanoic acid 
                 50 
                 0.1308 
                 0.1723 
                 −48% 
               
               
                 554 
                 adenine 
                 50 
                 0.0464 
                 0.1546 
                 55% 
               
               
                 555 
                 adenosine 
                 35 
                 0.0068 
                 0.1546 
                 84% 
               
               
                 563 
                 alpha-L-sorbopyranose 
                 50 
                 0.2249 
                 0.2026 
                 92% 
               
               
                 569 
                 caffeine 
                 35 
                 0.0527 
                 0.1546 
                 −43% 
               
               
                 575 
                 arabinose 
                 50 
                 0.0227 
                 0.1546 
                 88% 
               
               
                 577 
                 fructose 
                 50 
                 0.4822 
                 0.2929 
                 41% 
               
               
                 581 
                 glucose 
                 50 
                 0.4136 
                 0.2782 
                 −65% 
               
               
                 587 
                 gluconic acid 
                 50 
                 0.0697 
                 0.1546 
                 86% 
               
               
                 594 
                 niacinamide 
                 35 
                 0.6385 
                 0.3496 
                 −8% 
               
               
                 597 
                 phosphoenolpyruvate 
                 35 
                 0.6788 
                 0.3622 
                 20% 
               
               
                 605 
                 uracil 
                 50 
                 0.0194 
                 0.1546 
                 55% 
               
               
                 607 
                 urocanic acid 
                 35 
                 0.0836 
                 0.1546 
                 54% 
               
               
                 608 
                 vitamin-B6 
                 35 
                 0.0887 
                 0.1575 
                 79% 
               
               
                 1101 
                 3-methoxy-4- 
                 50 
                 0.0139 
                 0.1546 
                 57% 
               
               
                   
                 hydroxyphenylacetate 
               
               
                 1107 
                 allantoin 
                 50 
                 0.0457 
                 0.1546 
                 83% 
               
               
                 1125 
                 isoleucine 
                 50 
                 0.3971 
                 0.272 
                 16% 
               
               
                 1126 
                 alanine 
                 50 
                 0.2068 
                 0.1964 
                 36% 
               
               
                 1284 
                 threonine 
                 50 
                 0.0516 
                 0.1546 
                 45% 
               
               
                 1299 
                 tyrosine 
                 50 
                 0.0503 
                 0.1546 
                 45% 
               
               
                 1302 
                 methionine 
                 35 
                 0.0169 
                 0.1546 
                 45% 
               
               
                 1303 
                 malic acid 
                 35 
                 0.5118 
                 0.3041 
                 18% 
               
               
                 1366 
                 trans-4-hydroxyproline 
                 50 
                 0.229 
                 0.2026 
                 32% 
               
               
                 1413 
                 3-hydroxyphenylacetate 
                 35 
                 0.671 
                 0.36 
                 12% 
               
               
                 1417 
                 kynurenic acid 
                 50 
                 0.172 
                 0.1874 
                 66% 
               
               
                 1418 
                 5-6-Dihydrothymine 
                 35 
                 0.0782 
                 0.1546 
                 44% 
               
               
                 1419 
                 5-s-methyl-5- 
                 35 
                 0.9786 
                 0.4388 
                 0% 
               
               
                   
                 thioadenosine 
               
               
                 1431 
                 (p-Hydroxyphenyl)lactic 
                 50 
                 0.2483 
                 0.2111 
                 87% 
               
               
                   
                 acid 
               
               
                 1432 
                 alphahydroxybenzeneacetic 
                 35 
                 0.7995 
                 0.3952 
                 4% 
               
               
                   
                 acid 
               
               
                 1437 
                 succinate 
                 50 
                 0.0769 
                 0.1546 
                 62% 
               
               
                 1444 
                 DL-pipecolic acid 
                 35 
                 0.728 
                 0.3756 
                 13% 
               
               
                 1480 
                 guanidineacetic acid 
                 35 
                 0.0049 
                 0.1546 
                 184% 
               
               
                 1493 
                 ornithine 
                 50 
                 0.062 
                 0.1546 
                 52% 
               
               
                 1494 
                 5-oxoproline 
                 50 
                 0.1124 
                 0.1698 
                 42% 
               
               
                 1498 
                 N-6-trimethyl-1-lysine 
                 35 
                 0.0433 
                 0.1546 
                 62% 
               
               
                 1505 
                 orotic acid 
                 50 
                 0.0559 
                 0.1546 
                 74% 
               
               
                 1508 
                 pantothenic acid 
                 35 
                 0.3273 
                 0.2426 
                 56% 
               
               
                 1519 
                 sucrose 
                 50 
                 0.102 
                 0.1641 
                 95% 
               
               
                 1557 
                 3-methylglutaric acid 
                 35 
                 0.6501 
                 0.3538 
                 −9% 
               
               
                 1558 
                 4-acetamidobutyric acid 
                 35 
                 0.1142 
                 0.1698 
                 39% 
               
               
                 1559 
                 5-6-dihydrouracil 
                 50 
                 0.0325 
                 0.1546 
                 44% 
               
               
                 1560 
                 L-methyldopa 
                 35 
                 0.2445 
                 0.2093 
                 36% 
               
               
                 1564 
                 citric acid 
                 50 
                 0.0304 
                 0.1546 
                 62% 
               
               
                 1566 
                 3-amino-isobutyrate 
                 50 
                 0.1884 
                 0.1931 
                 64% 
               
               
                 1567 
                 4-hydroxy-3- 
                 50 
                 0.0913 
                 0.1595 
                 48% 
               
               
                   
                 methoxymandelate 
               
               
                 1568 
                 4-hydroxymandelate 
                 50 
                 0.1129 
                 0.1698 
                 62% 
               
               
                 1569 
                 DL-beta- 
                 35 
                 0.1404 
                 0.1744 
                 36% 
               
               
                   
                 hydroxyphenylethylamine 
               
               
                 1574 
                 histamine 
                 35 
                 0.0267 
                 0.1546 
                 57% 
               
               
                 1580 
                 noradrenaline 
                 50 
                 0.1426 
                 0.1744 
                 67% 
               
               
                 1585 
                 N-acetyl-L-alanine 
                 35 
                 0.8018 
                 0.3953 
                 5% 
               
               
                 1587 
                 N-acetyl-L-leucine 
                 35 
                 0.1032 
                 0.1641 
                 49% 
               
               
                 1591 
                 N-acetyl-L-valine 
                 35 
                 0.0682 
                 0.1546 
                 101% 
               
               
                 1592 
                 N-acetylneuraminic acid 
                 50 
                 0.035 
                 0.1546 
                 46% 
               
               
                 1598 
                 N-tigloylglycine 
                 35 
                 0.0515 
                 0.1546 
                 46% 
               
               
                 1604 
                 uric acid 
                 35 
                 0.243 
                 0.2093 
                 6% 
               
               
                 1640 
                 ascorbic acid 
                 50 
                 0.3011 
                 0.2324 
                 228% 
               
               
                 1648 
                 serine 
                 50 
                 0.016 
                 0.1546 
                 60% 
               
               
                 1649 
                 valine 
                 50 
                 0.0849 
                 0.1546 
                 31% 
               
               
                 1708 
                 7-8-dihydrofolic acid 
                 35 
                 0.0656 
                 0.1546 
                 36% 
               
               
                 1778 
                 gamma-glu-cys 
                 35 
                 0.4751 
                 0.2914 
                 45% 
               
               
                 1827 
                 riboflavine 
                 35 
                 0.1656 
                 0.1865 
                 264% 
               
               
                 1860 
                 3-nitro-L-tyrosine 
                 35 
                 0.4409 
                 0.2848 
                 25% 
               
               
                 1868 
                 cysteine 
                 50 
                 0.1193 
                 0.1705 
                 108% 
               
               
                 1898 
                 proline 
                 50 
                 0.3203 
                 0.2413 
                 39% 
               
               
                 1899 
                 quinolinic acid 
                 50 
                 0.0925 
                 0.1595 
                 44% 
               
               
                 2078 
                 pyrophosphate 
                 50 
                 0.0839 
                 0.1546 
                 107% 
               
               
                 2092 
                 catechol 
                 35 
                 0.0165 
                 0.1546 
                 151% 
               
               
                 2132 
                 citrulline 
                 50 
                 0.0064 
                 0.1546 
                 73% 
               
               
                 2183 
                 thymidine 
                 35 
                 0.8414 
                 0.4032 
                 −4% 
               
               
                 2245 
                 Metabolite - 294 
                 35 
                 0.1285 
                 0.1705 
                 89% 
               
               
                 2342 
                 serotonin 
                 35 
                 0.0389 
                 0.1546 
                 41% 
               
               
                 2734 
                 gamma-L-glutamyl-L- 
                 35 
                 0.3139 
                 0.2394 
                 26% 
               
               
                   
                 tyrosine 
               
               
                 2829 
                 N-formyl-L-methionine 
                 35 
                 0.1969 
                 0.195 
                 46% 
               
               
                 2831 
                 adenosine-3-5-cyclic- 
                 35 
                 0.0306 
                 0.1546 
                 32% 
               
               
                   
                 monophosphate 
               
               
                 3127 
                 hypoxanthine 
                 35 
                 0.1978 
                 0.195 
                 56% 
               
               
                 3138 
                 pyridoxamine-phosphate 
                 35 
                 0.752 
                 0.3841 
                 −5% 
               
               
                 3147 
                 xanthine 
                 35 
                 0.148 
                 0.1787 
                 77% 
               
               
                 3155 
                 3-ureidopropionic acid 
                 35 
                 0.069 
                 0.1546 
                 96% 
               
               
                 4966 
                 xylitol 
                 50 
                 0.7869 
                 0.3926 
                 −5% 
               
               
                 5493 
                 Metabolite - 1059 
                 35 
                 0.9512 
                 0.4306 
                 1% 
               
               
                 5495 
                 Metabolite - 1060 
                 35 
                 0.1027 
                 0.1641 
                 −19% 
               
               
                 5514 
                 Metabolite - 1081 
                 35 
                 0.008 
                 0.1546 
                 11% 
               
               
                 5538 
                 Metabolite - 1101 
                 35 
                 0.6862 
                 0.363 
                 26% 
               
               
                 5664 
                 Metabolite - 1101 
                 35 
                 0.7561 
                 0.3849 
                 6% 
               
               
                 5687 
                 Metabolite - 1110 
                 35 
                 0.4575 
                 0.2863 
                 16% 
               
               
                 5697 
                 acetylcarnitine- 
                 35 
                 0.9057 
                 0.4171 
                 4% 
               
               
                 5702 
                 Metabolite - 1114 
                 35 
                 0.477 
                 0.2917 
                 27% 
               
               
                 5711 
                 2-hydroxybutyric acid 
                 35 
                 0.9468 
                 0.4297 
                 2% 
               
               
                 5719 
                 Metabolite - 1122 
                 35 
                 0.1964 
                 0.195 
                 24% 
               
               
                 5727 
                 Metabolite - 1126 
                 35 
                 0.7746 
                 0.3891 
                 8% 
               
               
                 5797 
                 Metabolite - 1186 
                 35 
                 0.6024 
                 0.3354 
                 12% 
               
               
                 6137 
                 Metabolite - 1212 
                 35 
                 0.479 
                 0.2919 
                 −32% 
               
               
                 6147 
                 Metabolite - 1216 
                 35 
                 0.7457 
                 0.3827 
                 −5% 
               
               
                 6238 
                 normetanephrine 
                 50 
                 0.2267 
                 0.2026 
                 13% 
               
               
                 6253 
                 Metabolite - 1283 
                 35 
                 0.9728 
                 0.4373 
                 1% 
               
               
                 6278 
                 Metabolite - 1289 
                 35 
                 0.1762 
                 0.1876 
                 17% 
               
               
                 6329 
                 urea 
                 50 
                 0.1643 
                 0.1865 
                 27% 
               
               
                 6362 
                 Metabolite - 1323- 
                 35 
                 0.0787 
                 0.1546 
                 84% 
               
               
                   
                 possible-p-cresol-sulfate 
               
               
                 6398 
                 Metabolite - 1335 
                 35 
                 0.1991 
                 0.195 
                 25% 
               
               
                 6405 
                 Metabolite - 1338 
                 35 
                 0.3289 
                 0.2426 
                 −21% 
               
               
                 6413 
                 Metabolite - 1342- 
                 35 
                 0.0596 
                 0.1546 
                 40% 
               
               
                   
                 possible- 
               
               
                   
                 phenylacetylglutamine- 
               
               
                   
                 or-formyl-N-acetyl-5- 
               
               
                   
                 methoxykynurenamine 
               
               
                 6421 
                 Metabolite - 1345 
                 35 
                 0.1218 
                 0.1705 
                 105% 
               
               
                 6437 
                 Metabolite - 1349- 
                 35 
                 0.0435 
                 0.1546 
                 54% 
               
               
                   
                 possible-N-acetyl-8-O- 
               
               
                   
                 methyl-Neuraminic acid 
               
               
                 6443 
                 Metabolite - 1351 
                 35 
                 0.5184 
                 0.3061 
                 26% 
               
               
                 6477 
                 Metabolite - 1364 
                 35 
                 0.8749 
                 0.413 
                 −6% 
               
               
                 6486 
                 Metabolite - 1368 
                 35 
                 0.7964 
                 0.3952 
                 13% 
               
               
                 6493 
                 salicyluric acid 
                 35 
                 0.3168 
                 0.2401 
                 243% 
               
               
                 6528 
                 Metabolite - 1383- 
                 35 
                 0.1243 
                 0.1705 
                 97% 
               
               
                   
                 possible-salicyluric- 
               
               
                   
                 glucuronide 
               
               
                 6760 
                 Metabolite - 1455 
                 35 
                 0.1951 
                 0.195 
                 23% 
               
               
                 6764 
                 Metabolite - 1459 
                 35 
                 0.386 
                 0.2688 
                 54% 
               
               
                 6777 
                 Metabolite - 1463 
                 35 
                 0.3817 
                 0.2674 
                 79% 
               
               
                 6787 
                 Metabolite - 1465 
                 35 
                 0.3552 
                 0.2553 
                 16% 
               
               
                 6847 
                 Metabolite - 1496 
                 35 
                 0.4314 
                 0.2831 
                 43% 
               
               
                 6852 
                 Metabolite - 1498 
                 35 
                 0.2973 
                 0.2314 
                 67% 
               
               
                 6987 
                 Metabolite - 1573 
                 35 
                 0.0136 
                 0.1546 
                 38% 
               
               
                 7132 
                 Metabolite - 1667 
                 35 
                 0.9013 
                 0.4171 
                 −3% 
               
               
                 7175 
                 Metabolite - 1655 
                 35 
                 0.0662 
                 0.1546 
                 103% 
               
               
                 7177 
                 Metabolite - 1656 
                 35 
                 0.0932 
                 0.1595 
                 106% 
               
               
                 7272 
                 Metabolite - 1679 
                 35 
                 0.2252 
                 0.2026 
                 28% 
               
               
                 7286 
                 Metabolite - 1682 
                 35 
                 0.4881 
                 0.2937 
                 19% 
               
               
                 7359 
                 n-acetyl-L-aspartic acid 
                 35 
                 0.0973 
                 0.1641 
                 56% 
               
               
                 7639 
                 oxalic acid 
                 35 
                 0.1037 
                 0.1641 
                 28% 
               
               
                 7650 
                 Metabolite - 1834 
                 35 
                 0.3481 
                 0.2512 
                 −34% 
               
               
                 7660 
                 Metabolite - 1839 
                 35 
                 0.9015 
                 0.4171 
                 −4% 
               
               
                 7672 
                 Metabolite - 1843 
                 35 
                 0.2013 
                 0.1955 
                 21% 
               
               
                 7933 
                 Metabolite - 1911 
                 35 
                 0.0604 
                 0.1546 
                 100% 
               
               
                 8176 
                 Metabolite - 1974 
                 35 
                 0.0348 
                 0.1546 
                 71% 
               
               
                 8196 
                 Metabolite - 1979-Cl- 
                 35 
                 0.0609 
                 0.1546 
                 77% 
               
               
                   
                 adduct-of-isobar-19 
               
               
                 8210 
                 Metabolite - 1981 
                 35 
                 0.7647 
                 0.3861 
                 6% 
               
               
                 8336 
                 Metabolite - 2005 
                 35 
                 0.6452 
                 0.3522 
                 10% 
               
               
                 8644 
                 Metabolite - 2051 
                 35 
                 0.041 
                 0.1546 
                 27% 
               
               
                 8677 
                 Metabolite - 2056 
                 35 
                 0.5849 
                 0.3294 
                 9% 
               
               
                 9007 
                 Metabolite - 2108 
                 35 
                 0.4471 
                 0.2848 
                 −34% 
               
               
                 9038 
                 Metabolite - 2118 
                 35 
                 0.3323 
                 0.2426 
                 20% 
               
               
                 9113 
                 Metabolite - 2133 
                 35 
                 0.6941 
                 0.3651 
                 8% 
               
               
                 9165 
                 Metabolite - 2150 
                 35 
                 0.3174 
                 0.2401 
                 30% 
               
               
                 9333 
                 Metabolite - 2174 
                 35 
                 0.2248 
                 0.2026 
                 29% 
               
               
                 9334 
                 Metabolite - 2175 
                 35 
                 0.2046 
                 0.1961 
                 95% 
               
               
                 9458 
                 Metabolite - 2181 
                 35 
                 0.0134 
                 0.1546 
                 52% 
               
               
                 10058 
                 Metabolite - 2242 
                 35 
                 0.0104 
                 0.1546 
                 −55% 
               
               
                 10087 
                 Metabolite - 2249 
                 35 
                 0.4419 
                 0.2848 
                 39% 
               
               
                 10122 
                 Metabolite - 2254 
                 35 
                 0.4675 
                 0.2896 
                 −41% 
               
               
                 10136 
                 Metabolite - 2034 
                 35 
                 0.4115 
                 0.2778 
                 35% 
               
               
                 10156 
                 Metabolite - 2259 
                 35 
                 0.3889 
                 0.2693 
                 71% 
               
               
                 10240 
                 4-acetominophen-sulfate 
                 35 
                 0.1068 
                 0.1675 
                 54% 
               
               
                 10245 
                 Metabolite - 2269- 
                 35 
                 0.8384 
                 0.4028 
                 3% 
               
               
                 10247 
                 Metabolite - 2270 
                 35 
                 0.2488 
                 0.2111 
                 −42% 
               
               
                 10252 
                 Metabolite - 2271 
                 35 
                 0.0323 
                 0.1546 
                 79% 
               
               
                 10286 
                 Metabolite - 2272 
                 35 
                 0.7248 
                 0.375 
                 19% 
               
               
                 10309 
                 Metabolite - 2277 
                 35 
                 0.0567 
                 0.1546 
                 39% 
               
               
                 10347 
                 Metabolite - 2285 
                 35 
                 0.0852 
                 0.1546 
                 50% 
               
               
                 10407 
                 Metabolite - 2059 
                 35 
                 0.4659 
                 0.2896 
                 14% 
               
               
                 10424 
                 Metabolite - 2292 
                 35 
                 0.3819 
                 0.2674 
                 −17% 
               
               
                 10433 
                 Metabolite - 2293- 
                 35 
                 0.1642 
                 0.1865 
                 35% 
               
               
                   
                 possible-O- 
               
               
                   
                 desmethylvenlafaxine- 
               
               
                   
                 glucuronide 
               
               
                 10490 
                 Metabolite - 2319 
                 35 
                 0.8212 
                 0.3991 
                 4% 
               
               
                 10526 
                 Metabolite - 2323 
                 35 
                 0.713 
                 0.372 
                 11% 
               
               
                 10544 
                 Metabolite - 2329 
                 35 
                 0.4846 
                 0.2934 
                 12% 
               
               
                 10555 
                 Metabolite - 2348 
                 35 
                 0.8929 
                 0.4163 
                 5% 
               
               
                 10570 
                 Metabolite - 2366 
                 35 
                 0.2076 
                 0.1964 
                 −29% 
               
               
                 10629 
                 Metabolite - 2386 
                 35 
                 0.4286 
                 0.2831 
                 14% 
               
               
                 10644 
                 Metabolite - 2387 
                 35 
                 0.8787 
                 0.4132 
                 6% 
               
               
                 10667 
                 Metabolite - 2389 
                 35 
                 0.7983 
                 0.3952 
                 −5% 
               
               
                 10672 
                 Metabolite - 2390 
                 35 
                 0.0662 
                 0.1546 
                 70% 
               
               
                 10737 
                 Isobar-1-includes- 
                 35 
                 0.4454 
                 0.2848 
                 −28% 
               
               
                   
                 mannose-fructose- 
               
               
                   
                 glucose-galactose-alpha- 
               
               
                   
                 L-sorbopyranose-Inositol- 
               
               
                   
                 D-allose-D--altrose-D- 
               
               
                   
                 psicone 
               
               
                 10741 
                 Isobar-2-includes-2- 
                 35 
                 0.3313 
                 0.2426 
                 −65% 
               
               
                   
                 aminoisobutyric acid-3- 
               
               
                   
                 amino-isobutyrate-2- 
               
               
                   
                 amino-butyrate-4- 
               
               
                   
                 aminobutanoic acid- 
               
               
                   
                 dimethylglycine-choline- 
               
               
                 10743 
                 Isobar-4-includes- 
                 35 
                 0.0302 
                 0.1546 
                 48% 
               
               
                   
                 Gluconic acid-DL- 
               
               
                   
                 arabinose-D-ribose-L- 
               
               
                   
                 xylose-DL-lyxose-D- 
               
               
                   
                 xylulose 
               
               
                 10746 
                 Isobar-6-includes-valine- 
                 35 
                 0.3058 
                 0.2341 
                 19% 
               
               
                   
                 betaine 
               
               
                 10785 
                 Metabolite - 2506 
                 35 
                 0.6343 
                 0.3485 
                 11% 
               
               
                 10825 
                 Metabolite - 2546 
                 35 
                 0.119 
                 0.1705 
                 29% 
               
               
                 10872 
                 Metabolite - 2550 
                 35 
                 0.1693 
                 0.1865 
                 77% 
               
               
                 10906 
                 Metabolite - 2557- 
                 35 
                 0.1732 
                 0.1874 
                 51% 
               
               
                   
                 possible-Pantoprazole- 
               
               
                   
                 metabolite 
               
               
                 11053 
                 Metabolite - 2567 
                 35 
                 0.0188 
                 0.1546 
                 49% 
               
               
                 11085 
                 Metabolite - 2588 
                 35 
                 0.2532 
                 0.2129 
                 105% 
               
               
                 11110 
                 Metabolite - 2591 
                 35 
                 0.2696 
                 0.2198 
                 −24% 
               
               
                 11173 
                 Metabolite - 2607 
                 35 
                 0.2777 
                 0.2216 
                 59% 
               
               
                 11219 
                 Metabolite - 2686 
                 35 
                 0.4301 
                 0.2831 
                 18% 
               
               
                 11264 
                 Metabolite - 2698 
                 35 
                 0.5771 
                 0.3274 
                 −27% 
               
               
                 11271 
                 Metabolite - 2700 
                 35 
                 0.116 
                 0.1705 
                 91% 
               
               
                 11292 
                 Metabolite - 2703 
                 35 
                 0.2307 
                 0.2026 
                 17% 
               
               
                 11299 
                 Metabolite - 2706 
                 35 
                 0.8211 
                 0.3991 
                 −6% 
               
               
                 11390 
                 Metabolite - 2726 
                 35 
                 0.5251 
                 0.308 
                 13% 
               
               
                 11411 
                 Metabolite - 2746 
                 35 
                 0.1037 
                 0.1641 
                 −29% 
               
               
                 11438 
                 phosphate 
                 50 
                 0.0685 
                 0.1546 
                 42% 
               
               
                 11484 
                 Metabolite - 2752 
                 35 
                 0.0063 
                 0.1546 
                 60% 
               
               
                 11661 
                 Metabolite - 2781 
                 35 
                 0.1145 
                 0.1698 
                 25% 
               
               
                 11777 
                 glycine 
                 50 
                 0.0284 
                 0.1546 
                 58% 
               
               
                 11808 
                 Metabolite - 2807 
                 35 
                 0.1406 
                 0.1744 
                 64% 
               
               
                 11851 
                 Metabolite - 2811 
                 35 
                 0.026 
                 0.1546 
                 235% 
               
               
                 12025 
                 cis-aconitic acid 
                 50 
                 0.1274 
                 0.1705 
                 76% 
               
               
                 12055 
                 galactose 
                 50 
                 0.7432 
                 0.3824 
                 14% 
               
               
                 12102 
                 o-phosphoethanolamine 
                 50 
                 0.7644 
                 0.3861 
                 8% 
               
               
                 12104 
                 Metabolite - 2852 
                 35 
                 0.1765 
                 0.1876 
                 285% 
               
               
                 12109 
                 Metabolite - 2853 
                 35 
                 0.6347 
                 0.3485 
                 15% 
               
               
                 12129 
                 beta-hydroxyisovaleric 
                 50 
                 0.066 
                 0.1546 
                 49% 
               
               
                   
                 acid 
               
               
                 12300 
                 Metabolite - 2868 
                 35 
                 0.4388 
                 0.2848 
                 76% 
               
               
                 12358 
                 (1′R,1′S)_biopterin 
                 35 
                 0.1576 
                 0.1865 
                 30% 
               
               
                 12426 
                 Metabolite - 2416 
                 35 
                 0.1652 
                 0.1865 
                 72% 
               
               
                 12463 
                 Metabolite - 2893- 
                 35 
                 0.4067 
                 0.2755 
                 27% 
               
               
                   
                 possible-demethylated- 
               
               
                   
                 Rosiglitazone 
               
               
                 12474 
                 Metabolite - 2897 
                 35 
                 0.8628 
                 0.4093 
                 −4% 
               
               
                 12593 
                 Metabolite - 2973 
                 50 
                 0.1595 
                 0.1865 
                 −22% 
               
               
                 12641 
                 meso-erythritol 
                 50 
                 0.3364 
                 0.2437 
                 28% 
               
               
                 12644 
                 Metabolite - 3016 
                 50 
                 0.72 
                 0.3736 
                 −4% 
               
               
                 12648 
                 Metabolite - 3020 
                 50 
                 0.0217 
                 0.1546 
                 69% 
               
               
                 12666 
                 Metabolite - 3033 
                 50 
                 0.0719 
                 0.1546 
                 51% 
               
               
                 12711 
                 Metabolite - 3053 
                 35 
                 0.788 
                 0.3926 
                 14% 
               
               
                 12720 
                 Metabolite - 3056 
                 35 
                 0.0489 
                 0.1546 
                 41% 
               
               
                 12765 
                 inositol 
                 50 
                 0.4194 
                 0.2789 
                 −27% 
               
               
                 12770 
                 Metabolite - 3090 
                 50 
                 0.3345 
                 0.2432 
                 12% 
               
               
                 12771 
                 Metabolite - 3091 
                 50 
                 0.3988 
                 0.2721 
                 37% 
               
               
                 12795 
                 Metabolite - 3113 
                 50 
                 0.5631 
                 0.3223 
                 −15% 
               
               
                 12856 
                 Metabolite - 3123 
                 35 
                 0.7525 
                 0.3841 
                 8% 
               
               
                 12902 
                 Metabolite - 3127 
                 35 
                 0.6832 
                 0.363 
                 10% 
               
               
                 12904 
                 Metabolite - 2457 
                 35 
                 0.169 
                 0.1865 
                 83% 
               
               
                 12924 
                 Metabolite - 3131 
                 35 
                 0.4335 
                 0.2834 
                 22% 
               
               
                 12938 
                 Metabolite - 2459 
                 35 
                 0.6893 
                 0.3637 
                 10% 
               
               
                 13018 
                 Metabolite - 3138 
                 35 
                 0.669 
                 0.36 
                 12% 
               
               
                 13136 
                 Metabolite - 3163- 
                 35 
                 0.2764 
                 0.2216 
                 19% 
               
               
                   
                 possible-methylcytidine- 
               
               
                   
                 benserazide-Pyr-Gln-OH- 
               
               
                   
                 or- 
               
               
                   
                 glycerophosphocholine- 
               
               
                 13153 
                 Metabolite - 3169 
                 35 
                 0.2308 
                 0.2026 
                 162% 
               
               
                 13179 
                 Metabolite - 3176 
                 35 
                 0.8221 
                 0.3991 
                 14% 
               
               
                 13214 
                 Metabolite - 3183- 
                 35 
                 0.0768 
                 0.1546 
                 57% 
               
               
                   
                 possible-gamma-L- 
               
               
                   
                 glutamyl-L-phenylalanine 
               
               
                 13217 
                 Metabolite - 3184 
                 35 
                 0.0416 
                 0.1546 
                 51% 
               
               
                 13249 
                 Metabolite - 3215 
                 35 
                 0.0164 
                 0.1546 
                 45% 
               
               
                 13251 
                 Metabolite - 3216 
                 35 
                 0.2086 
                 0.1964 
                 9% 
               
               
                 13265 
                 Metabolite - 3221 
                 35 
                 0.2654 
                 0.2182 
                 31% 
               
               
                 13297 
                 Metabolite - 3231 
                 35 
                 0.8602 
                 0.4091 
                 4% 
               
               
                 13318 
                 DL-indole-3-lactic acid 
                 35 
                 0.7643 
                 0.3861 
                 −9% 
               
               
                 13356 
                 Metabolite - 3246- 
                 35 
                 0.0822 
                 0.1546 
                 62% 
               
               
                   
                 possible-Ala-GLy-glycyl- 
               
               
                   
                 sarcosine-or-ureido- 
               
               
                   
                 butyric acid 
               
               
                 13459 
                 Metabolite - 3305 
                 35 
                 0.0755 
                 0.1546 
                 71% 
               
               
                 13484 
                 Metabolite - 3309 
                 35 
                 0.3911 
                 0.2698 
                 17% 
               
               
                 13493 
                 Metabolite - 3311- 
                 35 
                 0.837 
                 0.4028 
                 −6% 
               
               
                 13505 
                 Metabolite - 3313 
                 35 
                 0.9682 
                 0.4363 
                 1% 
               
               
                 13534 
                 Metabolite - 3320- 
                 35 
                 0.4164 
                 0.2789 
                 51% 
               
               
                   
                 possible-pimpinellin-or- 
               
               
                   
                 tetrahydroxybenzophenone 
               
               
                 13545 
                 Metabolite - 3322 
                 35 
                 0.1275 
                 0.1705 
                 63% 
               
               
                 13589 
                 Metabolite - 3327 
                 35 
                 0.085 
                 0.1546 
                 74% 
               
               
                 13594 
                 Metabolite - 3329 
                 35 
                 0.0641 
                 0.1546 
                 145% 
               
               
                 13704 
                 Metabolite - 3355 
                 35 
                 0.1883 
                 0.1931 
                 33% 
               
               
                 13744 
                 Metabolite - 3364 
                 35 
                 0.8656 
                 0.4096 
                 −3% 
               
               
                 13775 
                 Metabolite - 3370 
                 35 
                 0.0505 
                 0.1546 
                 51% 
               
               
                 13791 
                 Metabolite - 3373 
                 35 
                 0.3231 
                 0.2424 
                 1137% 
               
               
                 13803 
                 Metabolite - 3377 
                 35 
                 0.882 
                 0.4132 
                 7% 
               
               
                 13817 
                 Metabolite - 3380 
                 35 
                 0.1975 
                 0.195 
                 36% 
               
               
                 13820 
                 beta-nicotinamide- 
                 35 
                 0.0287 
                 0.1546 
                 51% 
               
               
                   
                 mononucleotide 
               
               
                 13847 
                 Metabolite - 3387 
                 35 
                 0.2135 
                 0.2001 
                 28% 
               
               
                 13904 
                 Metabolite - 3402 
                 35 
                 0.6861 
                 0.363 
                 6% 
               
               
                 13968 
                 Metabolite - 3409 
                 35 
                 0.5164 
                 0.3059 
                 22% 
               
               
                 14036 
                 Metabolite - 3427 
                 35 
                 0.0743 
                 0.1546 
                 72% 
               
               
                 14066 
                 Metabolite - 3433 
                 35 
                 0.5622 
                 0.3223 
                 7% 
               
               
                 14084 
                 Metabolite - 3436 
                 35 
                 0.5088 
                 0.3032 
                 13% 
               
               
                 14115 
                 Metabolite - 3440 
                 35 
                 0.2994 
                 0.232 
                 −66% 
               
               
                 14125 
                 Metabolite - 3443 
                 35 
                 0.0258 
                 0.1546 
                 −49% 
               
               
                 14170 
                 Metabolite - 3457 
                 35 
                 0.9959 
                 0.4445 
                 0% 
               
               
                 14220 
                 Metabolite - 3470 
                 35 
                 0.0581 
                 0.1546 
                 91% 
               
               
                 14249 
                 Metabolite - 3476 
                 35 
                 0.0267 
                 0.1546 
                 66% 
               
               
                 14368 
                 Metabolite - 3489 
                 35 
                 0.1102 
                 0.1698 
                 −48% 
               
               
                 14406 
                 Metabolite - 3493 
                 35 
                 0.3257 
                 0.2426 
                 21% 
               
               
                 14453 
                 Metabolite - 3507 
                 35 
                 0.774 
                 0.3891 
                 8% 
               
               
                 14471 
                 Metabolite - 3516 
                 35 
                 0.7774 
                 0.3894 
                 6% 
               
               
                 14506 
                 Metabolite - 3543 
                 35 
                 0.4448 
                 0.2848 
                 73% 
               
               
                 14539 
                 Metabolite - 3564 
                 35 
                 0.5935 
                 0.3317 
                 29% 
               
               
                 14595 
                 Metabolite - 3576 
                 35 
                 0.1252 
                 0.1705 
                 78% 
               
               
                 14640 
                 Metabolite - 3604 
                 35 
                 0.4348 
                 0.2834 
                 20% 
               
               
                 14641 
                 Metabolite - 3605 
                 35 
                 0.1679 
                 0.1865 
                 78% 
               
               
                 14731 
                 Metabolite - 3659 
                 35 
                 0.182 
                 0.1904 
                 34% 
               
               
                 14732 
                 Metabolite - 3660 
                 35 
                 0.3269 
                 0.2426 
                 64% 
               
               
                 14733 
                 Metabolite - 3661 
                 35 
                 0.5283 
                 0.308 
                 17% 
               
               
                 14759 
                 Metabolite - 3667 
                 35 
                 0.2604 
                 0.217 
                 24% 
               
               
                 14762 
                 Metabolite - 3668 
                 35 
                 0.473 
                 0.2914 
                 −11% 
               
               
                 14766 
                 Metabolite - 3670 
                 35 
                 0.6732 
                 0.3602 
                 8% 
               
               
                 14769 
                 Metabolite - 3691 
                 35 
                 0.0229 
                 0.1546 
                 116% 
               
               
                 14808 
                 Metabolite - 3701 
                 35 
                 0.716 
                 0.3725 
                 11% 
               
               
                 14835 
                 Metabolite - 3706 
                 35 
                 0.2566 
                 0.2148 
                 21% 
               
               
                 14840 
                 Metabolite - 3708 
                 35 
                 0.2166 
                 0.2008 
                 166% 
               
               
                 14907 
                 Metabolite - 3734 
                 35 
                 0.0383 
                 0.1546 
                 73% 
               
               
                 14983 
                 Metabolite - 3754 
                 35 
                 0.9142 
                 0.4199 
                 −3% 
               
               
                 14984 
                 Metabolite - 3755 
                 35 
                 0.9378 
                 0.4275 
                 1% 
               
               
                 15017 
                 Metabolite - 3761 
                 35 
                 0.029 
                 0.1546 
                 40% 
               
               
                 15057 
                 Metabolite - 3771 
                 35 
                 0.4518 
                 0.2856 
                 38% 
               
               
                 15064 
                 Metabolite - 3773 
                 35 
                 0.8169 
                 0.3991 
                 5% 
               
               
                 15096 
                 N-acetyl-D-glucosamine 
                 50 
                 0.016 
                 0.1546 
                 100% 
               
               
                 15121 
                 Metabolite - 3786 
                 35 
                 0.5899 
                 0.3306 
                 17% 
               
               
                 15124 
                 porphobilinogen 
                 35 
                 0.2695 
                 0.2198 
                 25% 
               
               
                 15125 
                 (2- 
                 35 
                 0.0023 
                 0.1546 
                 42% 
               
               
                   
                 Aminoethyl)phosphonate 
               
               
                 15128 
                 DL-homocysteine 
                 35 
                 0.0263 
                 0.1546 
                 76% 
               
               
                 15129 
                 D-alanyl-D-alanine 
                 35 
                 0.1999 
                 0.195 
                 28% 
               
               
                 15130 
                 diaminopimelic acid 
                 35 
                 0.1669 
                 0.1865 
                 36% 
               
               
                 15131 
                 dethiobiotin 
                 35 
                 0.4736 
                 0.2914 
                 64% 
               
               
                 15187 
                 Metabolite - 3800 
                 35 
                 0.1387 
                 0.1744 
                 68% 
               
               
                 15197 
                 Metabolite - 3802 
                 35 
                 0.2646 
                 0.2182 
                 50% 
               
               
                 15201 
                 Metabolite - 3803 
                 35 
                 0.049 
                 0.1546 
                 69% 
               
               
                 15202 
                 Metabolite - 3804 
                 35 
                 0.3305 
                 0.2426 
                 26% 
               
               
                 15203 
                 Metabolite - 3805 
                 35 
                 0.18 
                 0.1894 
                 29% 
               
               
                 15207 
                 Metabolite - 3806 
                 35 
                 0.5382 
                 0.3128 
                 31% 
               
               
                 15211 
                 Metabolite - 3807 
                 35 
                 0.0225 
                 0.1546 
                 33% 
               
               
                 15220 
                 Metabolite - 3813 
                 35 
                 0.083 
                 0.1546 
                 48% 
               
               
                 15228 
                 Metabolite - 3817 
                 35 
                 0.14 
                 0.1744 
                 43% 
               
               
                 15240 
                 Metabolite - 3824 
                 35 
                 0.9991 
                 0.4448 
                 1% 
               
               
                 15249 
                 Metabolite - 3828 
                 35 
                 0.1281 
                 0.1705 
                 48% 
               
               
                 15251 
                 Metabolite - 3830 
                 35 
                 0.1474 
                 0.1787 
                 67% 
               
               
                 15253 
                 Metabolite - 3832- 
                 35 
                 0.2771 
                 0.2216 
                 −40% 
               
               
                   
                 possible-phenol-sulfate 
               
               
                 15258 
                 Metabolite - 3834-Peptide 
                 35 
                 0.2916 
                 0.2279 
                 50% 
               
               
                 15275 
                 Metabolite - 3840 
                 35 
                 0.419 
                 0.2789 
                 17% 
               
               
                 15276 
                 Metabolite - 3841 
                 35 
                 0.2765 
                 0.2216 
                 39% 
               
               
                 15278 
                 Metabolite - 3843 
                 35 
                 0.2183 
                 0.2008 
                 42% 
               
               
                 15284 
                 Metabolite - 3847 
                 35 
                 0.9603 
                 0.4337 
                 2% 
               
               
                 15294 
                 Metabolite - 3855 
                 35 
                 0.9398 
                 0.4275 
                 2% 
               
               
                 15312 
                 Metabolite - 3873 
                 35 
                 0.2025 
                 0.1956 
                 30% 
               
               
                 15315 
                 Metabolite - 3876 
                 35 
                 0.8981 
                 0.4171 
                 7% 
               
               
                 15324 
                 Metabolite - 3878 
                 35 
                 0.4489 
                 0.2848 
                 −19% 
               
               
                 15326 
                 Metabolite - 3879 
                 35 
                 0.5546 
                 0.3194 
                 36% 
               
               
                 15328 
                 azelaic acid 
                 35 
                 0.6594 
                 0.3573 
                 −15% 
               
               
                 15335 
                 mannitol 
                 50 
                 0.1881 
                 0.1931 
                 65% 
               
               
                 15336 
                 tartaric acid 
                 35 
                 0.5703 
                 0.3245 
                 24% 
               
               
                 15356 
                 Metabolite - 3886 
                 35 
                 0.2185 
                 0.2008 
                 26% 
               
               
                 15359 
                 Metabolite - 3887 
                 35 
                 0.9902 
                 0.443 
                 0% 
               
               
                 15365 
                 sn-Glycerol-3-phosphate 
                 50 
                 0.6605 
                 0.3573 
                 14% 
               
               
                 15374 
                 Metabolite - 3893 
                 35 
                 0.4206 
                 0.2789 
                 18% 
               
               
                 15382 
                 Metabolite - 3898 
                 35 
                 0.1721 
                 0.1874 
                 19% 
               
               
                 15410 
                 Metabolite - 3908 
                 35 
                 0.0752 
                 0.1546 
                 65% 
               
               
                 15411 
                 Metabolite - 3909 
                 35 
                 0.4575 
                 0.2863 
                 −35% 
               
               
                 15418 
                 Metabolite - 3911 
                 35 
                 0.2886 
                 0.2274 
                 16% 
               
               
                 15496 
                 agmatine 
                 35 
                 0.5278 
                 0.308 
                 25% 
               
               
                 15500 
                 carnitine 
                 35 
                 0.3618 
                 0.2584 
                 −24% 
               
               
                 15529 
                 Metabolite - 3951 
                 35 
                 0.0523 
                 0.1546 
                 34% 
               
               
                 15532 
                 Metabolite - 3952 
                 35 
                 0.5521 
                 0.319 
                 25% 
               
               
                 15535 
                 Metabolite - 3955 
                 35 
                 0.0719 
                 0.1546 
                 72% 
               
               
                 15541 
                 Metabolite - 3957 
                 35 
                 0.8591 
                 0.4091 
                 3% 
               
               
                 15599 
                 Metabolite - 3963 
                 35 
                 0.4048 
                 0.2752 
                 114% 
               
               
                 15610 
                 Metabolite - 3970 
                 35 
                 0.0812 
                 0.1546 
                 45% 
               
               
                 15620 
                 Metabolite - 3973 
                 35 
                 0.1635 
                 0.1865 
                 179% 
               
               
                 15626 
                 Metabolite - 3977 
                 35 
                 0.8247 
                 0.3993 
                 7% 
               
               
                 15636 
                 Metabolite - 3981 
                 35 
                 0.6037 
                 0.3354 
                 25% 
               
               
                 15641 
                 Metabolite - 3986 
                 35 
                 0.9057 
                 0.4171 
                 2% 
               
               
                 15650 
                 1-methyladenosine 
                 35 
                 0.0502 
                 0.1546 
                 51% 
               
               
                 15667 
                 2-isopropylmalic acid 
                 50 
                 0.5859 
                 0.3294 
                 −27% 
               
               
                 15676 
                 3-methyl-2-oxovaleric 
                 35 
                 0.8809 
                 0.4132 
                 5% 
               
               
                   
                 acid 
               
               
                 15677 
                 3-methyl-L-histidine 
                 35 
                 0.3622 
                 0.2584 
                 16% 
               
               
                 15679 
                 xanthurenic acid 
                 50 
                 0.2292 
                 0.2026 
                 43% 
               
               
                 15681 
                 4-Guanidinobutanoic acid 
                 35 
                 0.1143 
                 0.1698 
                 38% 
               
               
                 15704 
                 heptanedioic acid 
                 35 
                 0.0573 
                 0.1546 
                 38% 
               
               
                 15716 
                 L-beta-imidazolelactic 
                 50 
                 0.2314 
                 0.2026 
                 55% 
               
               
                   
                 acid 
               
               
                 15730 
                 suberic acid 
                 35 
                 0.9187 
                 0.421 
                 −3% 
               
               
                 15737 
                 hydroxyacetic acid 
                 50 
                 0.2051 
                 0.1961 
                 26% 
               
               
                 15743 
                 N-N-dimethylarginine 
                 35 
                 0.1269 
                 0.1705 
                 30% 
               
               
                 15753 
                 hippuric acid 
                 35 
                 0.2825 
                 0.2245 
                 26% 
               
               
                 15778 
                 benzoic acid 
                 35 
                 0.8138 
                 0.3991 
                 6% 
               
               
                 15804 
                 maltose 
                 50 
                 0.8907 
                 0.4163 
                 −6% 
               
               
                 15835 
                 L-xylose 
                 50 
                 0.3032 
                 0.233 
                 61% 
               
               
                 15948 
                 S-adenosyl-l- 
                 35 
                 0.3769 
                 0.2666 
                 24% 
               
               
                   
                 homocysteine 
               
               
                 15964 
                 D-arabitol 
                 50 
                 0.0555 
                 0.1546 
                 53% 
               
               
                 16002 
                 Metabolite - 3992- 
                 35 
                 0.6621 
                 0.3573 
                 6% 
               
               
                   
                 possible-Cl-adduct-of- 
               
               
                   
                 Formate-dimer 
               
               
                 16016 
                 Metabolite - 3994 
                 35 
                 0.1773 
                 0.1876 
                 44% 
               
               
                 16034 
                 Metabolite - 4002 
                 50 
                 0.0999 
                 0.1641 
                 53% 
               
               
                 16071 
                 Metabolite - 4020 
                 50 
                 0.0376 
                 0.1546 
                 55% 
               
               
                 16082 
                 Metabolite - 4027 
                 50 
                 0.1234 
                 0.1705 
                 39% 
               
               
                 16107 
                 lysine 
                 50 
                 0.2204 
                 0.2015 
                 72% 
               
               
                 16175 
                 Metabolite - 4092 
                 35 
                 0.8448 
                 0.4038 
                 6% 
               
               
                 16197 
                 Metabolite - 4112 
                 35 
                 0.1002 
                 0.1641 
                 50% 
               
               
                 16217 
                 Metabolite - 4116 
                 35 
                 0.6325 
                 0.3485 
                 22% 
               
               
                 16230 
                 Isobar-29-includes-R—S- 
                 35 
                 0.0858 
                 0.1546 
                 404% 
               
               
                   
                 hydroorotic acid-5-6- 
               
               
                   
                 dihydroorotic acid 
               
               
                 16232 
                 Isobar-17-includes- 
                 35 
                 0.502 
                 0.3001 
                 −19% 
               
               
                   
                 arginine-N-alpha-acetyl- 
               
               
                   
                 ornithine 
               
               
                 16233 
                 Isobar-13-includes-5- 
                 35 
                 0.4534 
                 0.2856 
                 49% 
               
               
                   
                 keto-D-gluconic acid-2- 
               
               
                   
                 keto-L-gulonic acid-D- 
               
               
                   
                 glucuronic acid-D- 
               
               
                   
                 galacturonic acid 
               
               
                 16235 
                 Isobar-19-includes-D- 
                 35 
                 0.0455 
                 0.1546 
                 103% 
               
               
                   
                 saccharic acid-1-5- 
               
               
                   
                 anhydro-D-glucitol-2- 
               
               
                   
                 deoxy-D-galactose-2- 
               
               
                   
                 deoxy-D-glucose-L- 
               
               
                   
                 fucose-L-rhamnose 
               
               
                 16243 
                 L-kynurenine 
                 35 
                 0.2729 
                 0.2215 
                 316% 
               
               
                 16276 
                 Isobar-38-includes-N- 
                 35 
                 0.8281 
                 0.3999 
                 −4% 
               
               
                   
                 acetyl-L-methionine-5- 
               
               
                   
                 hydroxy-1H-indole-3- 
               
               
                   
                 acetic acid 
               
               
                 16278 
                 Isobar-35-includes-D- 
                 35 
                 0.585 
                 0.3294 
                 16% 
               
               
                   
                 arabinose-5-phosphate-D- 
               
               
                   
                 ribulose-5-phosphate- 
               
               
                   
                 alpha-D-ribose-5- 
               
               
                   
                 phosphate 
               
               
                 16290 
                 Metabolite - 4133 
                 50 
                 0.5451 
                 0.3159 
                 26% 
               
               
                 16337 
                 Metabolite - 4167 
                 35 
                 0.6297 
                 0.3485 
                 11% 
               
               
                 16338 
                 Metabolite - 4168 
                 35 
                 0.2445 
                 0.2093 
                 239% 
               
               
                 16457 
                 Metabolite - 4233 
                 35 
                 0.0367 
                 0.1546 
                 160% 
               
               
                 16462 
                 Metabolite - 4234 
                 35 
                 0.3867 
                 0.2688 
                 105% 
               
               
                 16496 
                 Metabolite - 4251 
                 50 
                 0.0612 
                 0.1546 
                 68% 
               
               
                 16506 
                 Metabolite - 4271 
                 50 
                 0.2168 
                 0.2008 
                 42% 
               
               
                 16816 
                 Metabolite - 4494 
                 50 
                 0.3938 
                 0.2707 
                 −8% 
               
               
                 16818 
                 Metabolite - 4495 
                 50 
                 0.2517 
                 0.2126 
                 28% 
               
               
                 16819 
                 Metabolite - 4496 
                 50 
                 0.1967 
                 0.195 
                 17% 
               
               
                 16821 
                 Metabolite - 4498 
                 50 
                 0.1936 
                 0.195 
                 37% 
               
               
                 16822 
                 Metabolite - 4499 
                 50 
                 0.0625 
                 0.1546 
                 57% 
               
               
                 16823 
                 Metabolite - 4500 
                 50 
                 0.2443 
                 0.2093 
                 159% 
               
               
                 16824 
                 iminodiacetic acid 
                 50 
                 0.5004 
                 0.3001 
                 23% 
               
               
                 16827 
                 Metabolite - 4502 
                 50 
                 0.0748 
                 0.1546 
                 5% 
               
               
                 16829 
                 Metabolite - 4503 
                 50 
                 0.0266 
                 0.1546 
                 60% 
               
               
                 16831 
                 Metabolite - 4504 
                 50 
                 0.012 
                 0.1546 
                 56% 
               
               
                 16834 
                 Metabolite - 4505 
                 50 
                 0.1015 
                 0.1641 
                 93% 
               
               
                 16837 
                 Metabolite - 4507 
                 50 
                 0.4492 
                 0.2848 
                 27% 
               
               
                 16848 
                 Metabolite - 4511 
                 50 
                 0.1687 
                 0.1865 
                 62% 
               
               
                 16851 
                 Metabolite - 4512 
                 50 
                 0.7087 
                 0.3708 
                 20% 
               
               
                 16859 
                 Metabolite - 4516 
                 50 
                 0.1197 
                 0.1705 
                 111% 
               
               
                 16860 
                 Metabolite - 4517 
                 50 
                 0.8131 
                 0.3991 
                 7% 
               
               
                 16861 
                 Metabolite - 4518 
                 50 
                 0.5277 
                 0.308 
                 47% 
               
               
                 16862 
                 Metabolite - 4519 
                 50 
                 0.0624 
                 0.1546 
                 120% 
               
               
                 16863 
                 Metabolite - 4520 
                 50 
                 0.4865 
                 0.2937 
                 −24% 
               
               
                 16864 
                 Metabolite - 4521 
                 50 
                 0.5658 
                 0.3229 
                 −21% 
               
               
                 16865 
                 Metabolite - 4522 
                 50 
                 0.0149 
                 0.1546 
                 54% 
               
               
                 16866 
                 Metabolite - 4523 
                 50 
                 0.0831 
                 0.1546 
                 43% 
               
               
                 16867 
                 Metabolite - 4524 
                 50 
                 0.9395 
                 0.4275 
                 −3% 
               
               
                 16952 
                 Metabolite - 4593 
                 50 
                 0.0167 
                 0.1546 
                 56% 
               
               
                 16959 
                 Metabolite - 4595 
                 50 
                 0.1416 
                 0.1744 
                 30% 
               
               
                 17028 
                 Metabolite - 4611 
                 50 
                 0.1674 
                 0.1865 
                 35% 
               
               
                 17050 
                 Metabolite - 4618 
                 50 
                 0.1343 
                 0.1744 
                 47% 
               
               
                 17064 
                 Metabolite - 4624 
                 50 
                 0.1424 
                 0.1744 
                 29% 
               
               
                 17072 
                 Metabolite - 4628 
                 50 
                 0.1106 
                 0.1698 
                 133% 
               
               
                 17074 
                 Metabolite - 4629 
                 50 
                 0.1355 
                 0.1744 
                 44% 
               
               
                 17080 
                 Metabolite - 4632 
                 50 
                 0.2873 
                 0.2274 
                 75% 
               
               
                 17083 
                 Metabolite - 4634 
                 50 
                 0.2324 
                 0.2026 
                 39% 
               
               
                 17084 
                 Metabolite - 4635 
                 50 
                 0.1653 
                 0.1865 
                 120% 
               
               
                 17085 
                 Metabolite - 4636 
                 50 
                 0.0414 
                 0.1546 
                 77% 
               
               
                 17086 
                 Metabolite - 4637 
                 50 
                 0.1528 
                 0.1833 
                 114% 
               
               
                 17087 
                 Metabolite - 4638 
                 50 
                 0.1281 
                 0.1705 
                 97% 
               
               
                 17088 
                 Metabolite - 4639 
                 50 
                 0.0915 
                 0.1595 
                 109% 
               
               
                   
               
             
          
         
       
     
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 11 
               
             
             
               
                   
               
               
                 Urine Metabolite Biomarkers to distinguish Lower Grade PCA from 
               
               
                 Higher Grade PCA. 
               
             
          
           
               
                   
                   
                   
                   
                   
                 % Change 
               
               
                   
                   
                   
                   
                   
                 in Higher 
               
               
                 COMP_ID 
                 COMPOUND 
                 LIB_ID 
                 p-value 
                 q-value 
                 PCA 
               
               
                   
               
             
          
           
               
                 53 
                 glutamine 
                 50 
                 0.3616 
                 0.4198 
                 32% 
               
               
                 54 
                 tryptophan 
                 35 
                 0.0325 
                 0.3021 
                 47% 
               
               
                 57 
                 glutamic acid 
                 50 
                 0.3185 
                 0.411 
                 21% 
               
               
                 59 
                 histidine 
                 50 
                 0.2782 
                 0.3951 
                 37% 
               
               
                 60 
                 leucine 
                 50 
                 0.1497 
                 0.3451 
                 46% 
               
               
                 64 
                 phenylalanine 
                 35 
                 0.0392 
                 0.3021 
                 42% 
               
               
                 418 
                 guanine 
                 50 
                 0.0948 
                 0.3377 
                 54% 
               
               
                 512 
                 asparagine 
                 50 
                 0.1243 
                 0.3401 
                 60% 
               
               
                 513 
                 creatinine 
                 35 
                 0.0268 
                 0.3021 
                 34% 
               
               
                 521 
                 homogentisate 
                 50 
                 0.1224 
                 0.3401 
                 67% 
               
               
                 527 
                 lactate 
                 50 
                 0.9146 
                 0.6009 
                 −2% 
               
               
                 528 
                 alpha-keto-glutarate 
                 35 
                 0.5059 
                 0.468 
                 −17% 
               
               
                 531 
                 3-hydroxy-3- 
                 50 
                 0.3917 
                 0.4342 
                 24% 
               
               
                   
                 methylglutarate 
               
               
                 541 
                 4-hydroxyphenylacetate 
                 50 
                 0.8452 
                 0.5813 
                 6% 
               
               
                 542 
                 3-hydroxybutanoic acid 
                 50 
                 0.2058 
                 0.3499 
                 −59% 
               
               
                 554 
                 adenine 
                 50 
                 0.2549 
                 0.3783 
                 25% 
               
               
                 555 
                 adenosine 
                 35 
                 0.0081 
                 0.3021 
                 81% 
               
               
                 563 
                 alpha-L-sorbopyranose 
                 50 
                 0.1978 
                 0.3499 
                 94% 
               
               
                 569 
                 caffeine 
                 35 
                 0.029 
                 0.3021 
                 −53% 
               
               
                 575 
                 arabinose 
                 50 
                 0.0415 
                 0.3021 
                 72% 
               
               
                 577 
                 fructose 
                 50 
                 0.8863 
                 0.591 
                 7% 
               
               
                 581 
                 glucose 
                 50 
                 0.061 
                 0.3283 
                 52% 
               
               
                 587 
                 gluconic acid 
                 50 
                 0.1217 
                 0.3401 
                 64% 
               
               
                 594 
                 niacinamide 
                 35 
                 0.5535 
                 0.4815 
                 −9% 
               
               
                 597 
                 phosphoenolpyruvate 
                 35 
                 0.3699 
                 0.4225 
                 50% 
               
               
                 605 
                 uracil 
                 50 
                 0.1162 
                 0.3401 
                 35% 
               
               
                 607 
                 urocanic acid 
                 35 
                 0.7279 
                 0.5417 
                 11% 
               
               
                 608 
                 vitamin-B6 
                 35 
                 0.7072 
                 0.5385 
                 −15% 
               
               
                 1101 
                 3-methoxy-4- 
                 50 
                 0.0137 
                 0.3021 
                 55% 
               
               
                   
                 hydroxyphenylacetate 
               
               
                 1107 
                 allantoin 
                 50 
                 0.0607 
                 0.3283 
                 73% 
               
               
                 1125 
                 isoleucine 
                 50 
                 0.1449 
                 0.3451 
                 32% 
               
               
                 1126 
                 alanine 
                 50 
                 0.2233 
                 0.3499 
                 35% 
               
               
                 1284 
                 threonine 
                 50 
                 0.094 
                 0.3377 
                 38% 
               
               
                 1299 
                 tyrosine 
                 50 
                 0.0817 
                 0.3308 
                 39% 
               
               
                 1302 
                 methionine 
                 35 
                 0.0101 
                 0.3021 
                 54% 
               
               
                 1303 
                 malic acid 
                 35 
                 0.627 
                 0.5038 
                 11% 
               
               
                 1366 
                 trans-4-hydroxyproline 
                 50 
                 0.7014 
                 0.5382 
                 9% 
               
               
                 1413 
                 3-hydroxyphenylacetate 
                 35 
                 0.5846 
                 0.4923 
                 17% 
               
               
                 1417 
                 kynurenic acid 
                 50 
                 0.1657 
                 0.3499 
                 68% 
               
               
                 1418 
                 5-6-Dihydrothymine 
                 35 
                 0.075 
                 0.3283 
                 46% 
               
               
                 1419 
                 5-s-methyl-5- 
                 35 
                 0.3383 
                 0.411 
                 17% 
               
               
                   
                 thioadenosine 
               
               
                 1431 
                 (p-Hydroxyphenyl)lactic 
                 50 
                 0.4665 
                 0.4614 
                 42% 
               
               
                   
                 acid 
               
               
                 1432 
                 alphahydroxybenzeneacetic 
                 35 
                 0.7224 
                 0.5417 
                 6% 
               
               
                   
                 acid 
               
               
                 1437 
                 succinate 
                 50 
                 0.6047 
                 0.497 
                 13% 
               
               
                 1444 
                 DL-pipecolic acid 
                 35 
                 0.749 
                 0.5497 
                 18% 
               
               
                 1480 
                 guanidineacetic acid 
                 35 
                 0.0242 
                 0.3021 
                 99% 
               
               
                 1493 
                 ornithine 
                 50 
                 0.9781 
                 0.6148 
                 −1% 
               
               
                 1494 
                 5-oxoproline 
                 50 
                 0.3008 
                 0.4095 
                 24% 
               
               
                 1498 
                 N-6-trimethyl-l-lysine 
                 35 
                 0.1516 
                 0.3464 
                 37% 
               
               
                 1505 
                 orotic acid 
                 50 
                 0.2192 
                 0.3499 
                 38% 
               
               
                 1508 
                 pantothenic acid 
                 35 
                 0.3229 
                 0.411 
                 57% 
               
               
                 1519 
                 sucrose 
                 50 
                 0.9951 
                 0.6181 
                 0% 
               
               
                 1557 
                 3-methylglutaric acid 
                 35 
                 0.5659 
                 0.4828 
                 −11% 
               
               
                 1558 
                 4-acetamidobutyric acid 
                 35 
                 0.026 
                 0.3021 
                 60% 
               
               
                 1559 
                 5-6-dihydrouracil 
                 50 
                 0.1436 
                 0.3451 
                 26% 
               
               
                 1560 
                 L-methyldopa 
                 35 
                 0.597 
                 0.497 
                 14% 
               
               
                 1564 
                 citric acid 
                 50 
                 0.1013 
                 0.3377 
                 44% 
               
               
                 1566 
                 3-amino-isobutyrate 
                 50 
                 0.6838 
                 0.5331 
                 16% 
               
               
                 1567 
                 4-hydroxy-3- 
                 50 
                 0.0688 
                 0.3283 
                 53% 
               
               
                   
                 methoxymandelate 
               
               
                 1568 
                 4-hydroxymandelate 
                 50 
                 0.2224 
                 0.3499 
                 45% 
               
               
                 1569 
                 DL-beta- 
                 35 
                 0.4431 
                 0.4524 
                 17% 
               
               
                   
                 hydroxyphenylethylamine 
               
               
                 1574 
                 histamine 
                 35 
                 0.0188 
                 0.3021 
                 61% 
               
               
                 1580 
                 noradrenaline 
                 50 
                 0.2067 
                 0.3499 
                 50% 
               
               
                 1585 
                 N-acetyl-L-alanine 
                 35 
                 0.5273 
                 0.4762 
                 14% 
               
               
                 1587 
                 N-acetyl-L-leucine 
                 35 
                 0.1465 
                 0.3451 
                 41% 
               
               
                 1591 
                 N-acetyl-L-valine 
                 35 
                 0.2387 
                 0.3625 
                 50% 
               
               
                 1592 
                 N-acetylneuraminic acid 
                 50 
                 0.0338 
                 0.3021 
                 48% 
               
               
                 1598 
                 N-tigloylglycine 
                 35 
                 0.1685 
                 0.3499 
                 29% 
               
               
                 1604 
                 uric acid 
                 35 
                 0.3873 
                 0.4336 
                 5% 
               
               
                 1640 
                 ascorbic acid 
                 50 
                 0.6695 
                 0.5267 
                 54% 
               
               
                 1648 
                 serine 
                 50 
                 0.0526 
                 0.3216 
                 45% 
               
               
                 1649 
                 valine 
                 50 
                 0.1421 
                 0.3451 
                 26% 
               
               
                 1708 
                 7-8-dihydrofolic acid 
                 35 
                 0.1975 
                 0.3499 
                 23% 
               
               
                 1778 
                 gamma-glu-cys 
                 35 
                 0.4675 
                 0.4614 
                 47% 
               
               
                 1827 
                 riboflavine 
                 35 
                 0.2142 
                 0.3499 
                 183% 
               
               
                 1860 
                 3-nitro-L-tyrosine 
                 35 
                 0.974 
                 0.6137 
                 −1% 
               
               
                 1868 
                 cysteine 
                 50 
                 0.6881 
                 0.534 
                 23% 
               
               
                 1898 
                 proline 
                 50 
                 0.2767 
                 0.395 
                 46% 
               
               
                 1899 
                 quinolinic acid 
                 50 
                 0.1071 
                 0.3377 
                 40% 
               
               
                 2078 
                 pyrophosphate 
                 50 
                 0.3706 
                 0.4225 
                 44% 
               
               
                 2092 
                 catechol 
                 35 
                 0.018 
                 0.3021 
                 145% 
               
               
                 2132 
                 citrulline 
                 50 
                 0.0991 
                 0.3377 
                 35% 
               
               
                 2183 
                 thymidine 
                 35 
                 0.8751 
                 0.5877 
                 3% 
               
               
                 2245 
                 Metabolite - 294 
                 35 
                 0.3345 
                 0.411 
                 43% 
               
               
                 2342 
                 serotonin 
                 35 
                 0.0762 
                 0.3283 
                 34% 
               
               
                 2734 
                 gamma-L-glutamyl-L- 
                 35 
                 0.0437 
                 0.3021 
                 66% 
               
               
                   
                 tyrosine 
               
               
                 2829 
                 N-formyl-L-methionine 
                 35 
                 0.4526 
                 0.4591 
                 23% 
               
               
                 2831 
                 adenosine-3-5-cyclic- 
                 35 
                 0.008 
                 0.3021 
                 43% 
               
               
                   
                 monophosphate 
               
               
                 3127 
                 hypoxanthine 
                 35 
                 0.2239 
                 0.3499 
                 51% 
               
               
                 3138 
                 pyridoxamine-phosphate 
                 35 
                 0.8095 
                 0.5733 
                 5% 
               
               
                 3147 
                 xanthine 
                 35 
                 0.207 
                 0.3499 
                 60% 
               
               
                 3155 
                 3-ureidopropionic acid 
                 35 
                 0.1334 
                 0.3451 
                 67% 
               
               
                 4966 
                 xylitol 
                 50 
                 0.2152 
                 0.3499 
                 −31% 
               
               
                 5493 
                 Metabolite - 1059 
                 35 
                 0.8769 
                 0.5877 
                 −3% 
               
               
                 5495 
                 Metabolite - 1060 
                 35 
                 0.8529 
                 0.5835 
                 −2% 
               
               
                 5514 
                 Metabolite - 1081 
                 35 
                 0.026 
                 0.3021 
                 11% 
               
               
                 5538 
                 Metabolite - 1101 
                 35 
                 0.471 
                 0.4614 
                 59% 
               
               
                 5664 
                 Metabolite - 1101 
                 35 
                 0.6342 
                 0.505 
                 −15% 
               
               
                 5687 
                 Metabolite - 1110 
                 35 
                 0.306 
                 0.411 
                 23% 
               
               
                 5697 
                 acetylcarnitine- 
                 35 
                 0.8627 
                 0.5857 
                 −6% 
               
               
                 5702 
                 Metabolite - 1114 
                 35 
                 0.2517 
                 0.3783 
                 65% 
               
               
                 5711 
                 2-hydroxybutyric acid 
                 35 
                 0.7942 
                 0.5658 
                 −5% 
               
               
                 5719 
                 Metabolite - 1122 
                 35 
                 0.4991 
                 0.4678 
                 12% 
               
               
                 5727 
                 Metabolite - 1126 
                 35 
                 0.9422 
                 0.6067 
                 −2% 
               
               
                 5797 
                 Metabolite - 1186 
                 35 
                 0.2577 
                 0.3783 
                 30% 
               
               
                 6137 
                 Metabolite - 1212 
                 35 
                 0.1231 
                 0.3401 
                 36% 
               
               
                 6147 
                 Metabolite - 1216 
                 35 
                 0.5353 
                 0.4784 
                 −9% 
               
               
                 6238 
                 normetanephrine 
                 50 
                 0.2336 
                 0.3587 
                 17% 
               
               
                 6253 
                 Metabolite - 1283 
                 35 
                 0.4722 
                 0.4614 
                 35% 
               
               
                 6278 
                 Metabolite - 1289 
                 35 
                 0.4075 
                 0.4428 
                 13% 
               
               
                 6329 
                 urea 
                 50 
                 0.2047 
                 0.3499 
                 24% 
               
               
                 6362 
                 Metabolite - 1323- 
                 35 
                 0.1689 
                 0.3499 
                 56% 
               
               
                   
                 possible-p-cresol-sulfate 
               
               
                 6398 
                 Metabolite - 1335 
                 35 
                 0.4993 
                 0.4678 
                 12% 
               
               
                 6405 
                 Metabolite - 1338 
                 35 
                 0.4624 
                 0.4614 
                 −16% 
               
               
                 6413 
                 Metabolite - 1342- 
                 35 
                 0.1592 
                 0.3499 
                 28% 
               
               
                   
                 possible- 
               
               
                   
                 phenylacetylglutamine-or- 
               
               
                   
                 formyl-N-acetyl-5- 
               
               
                   
                 methoxykynurenamine 
               
               
                 6421 
                 Metabolite - 1345 
                 35 
                 0.2195 
                 0.3499 
                 71% 
               
               
                 6437 
                 Metabolite - 1349- 
                 35 
                 0.1055 
                 0.3377 
                 40% 
               
               
                   
                 possible-N-acetyl-8-O- 
               
               
                   
                 methyl-Neuraminic acid 
               
               
                 6443 
                 Metabolite - 1351 
                 35 
                 0.9453 
                 0.6072 
                 2% 
               
               
                 6477 
                 Metabolite - 1364 
                 35 
                 0.3548 
                 0.419 
                 −65% 
               
               
                 6486 
                 Metabolite - 1368 
                 35 
                 0.4304 
                 0.4492 
                 45% 
               
               
                 6493 
                 salicyluric acid 
                 35 
                 0.462 
                 0.4614 
                 −65% 
               
               
                 6528 
                 Metabolite - 1383- 
                 35 
                 0.4273 
                 0.4492 
                 −49% 
               
               
                   
                 possible-salicyluric- 
               
               
                   
                 glucuronide 
               
               
                 6760 
                 Metabolite - 1455 
                 35 
                 0.0092 
                 0.3021 
                 58% 
               
               
                 6764 
                 Metabolite - 1459 
                 35 
                 0.7767 
                 0.5619 
                 13% 
               
               
                 6777 
                 Metabolite - 1463 
                 35 
                 0.5723 
                 0.485 
                 −31% 
               
               
                 6787 
                 Metabolite - 1465 
                 35 
                 0.2726 
                 0.3914 
                 20% 
               
               
                 6847 
                 Metabolite - 1496 
                 35 
                 0.7359 
                 0.5447 
                 15% 
               
               
                 6852 
                 Metabolite - 1498 
                 35 
                 0.4113 
                 0.4428 
                 49% 
               
               
                 6987 
                 Metabolite - 1573 
                 35 
                 0.2236 
                 0.3499 
                 16% 
               
               
                 7132 
                 Metabolite - 1667 
                 35 
                 0.3277 
                 0.411 
                 −73% 
               
               
                 7175 
                 Metabolite - 1655 
                 35 
                 0.1087 
                 0.3377 
                 77% 
               
               
                 7177 
                 Metabolite - 1656 
                 35 
                 0.5561 
                 0.4815 
                 23% 
               
               
                 7272 
                 Metabolite - 1679 
                 35 
                 0.1129 
                 0.3377 
                 42% 
               
               
                 7286 
                 Metabolite - 1682 
                 35 
                 0.8923 
                 0.5935 
                 4% 
               
               
                 7359 
                 n-acetyl-L-aspartic acid 
                 35 
                 0.0709 
                 0.3283 
                 67% 
               
               
                 7639 
                 oxalic acid 
                 35 
                 0.1367 
                 0.3451 
                 25% 
               
               
                 7650 
                 Metabolite - 1834 
                 35 
                 0.4803 
                 0.464 
                 −21% 
               
               
                 7660 
                 Metabolite - 1839 
                 35 
                 0.9276 
                 0.6009 
                 −3% 
               
               
                 7672 
                 Metabolite - 1843 
                 35 
                 0.1049 
                 0.3377 
                 30% 
               
               
                 7933 
                 Metabolite - 1911 
                 35 
                 0.2835 
                 0.4005 
                 42% 
               
               
                 8176 
                 Metabolite - 1974 
                 35 
                 0.1493 
                 0.3451 
                 43% 
               
               
                 8196 
                 Metabolite - 1979-Cl- 
                 35 
                 0.7488 
                 0.5497 
                 −10% 
               
               
                   
                 adduct-of-isobar-19 
               
               
                 8210 
                 Metabolite - 1981 
                 35 
                 0.9643 
                 0.6134 
                 1% 
               
               
                 8336 
                 Metabolite - 2005 
                 35 
                 0.6224 
                 0.5032 
                 −11% 
               
               
                 8644 
                 Metabolite - 2051 
                 35 
                 0.5497 
                 0.4815 
                 8% 
               
               
                 8677 
                 Metabolite - 2056 
                 35 
                 0.1235 
                 0.3401 
                 24% 
               
               
                 9007 
                 Metabolite - 2108 
                 35 
                 0.6911 
                 0.534 
                 17% 
               
               
                 9038 
                 Metabolite - 2118 
                 35 
                 0.2102 
                 0.3499 
                 29% 
               
               
                 9113 
                 Metabolite - 2133 
                 35 
                 0.2101 
                 0.3499 
                 32% 
               
               
                 9165 
                 Metabolite - 2150 
                 35 
                 0.3592 
                 0.4194 
                 29% 
               
               
                 9333 
                 Metabolite - 2174 
                 35 
                 0.514 
                 0.4716 
                 15% 
               
               
                 9334 
                 Metabolite - 2175 
                 35 
                 0.3253 
                 0.411 
                 73% 
               
               
                 9458 
                 Metabolite - 2181 
                 35 
                 0.0095 
                 0.3021 
                 56% 
               
               
                 10058 
                 Metabolite - 2242 
                 35 
                 0.3061 
                 0.411 
                 −91% 
               
               
                 10087 
                 Metabolite - 2249 
                 35 
                 0.2194 
                 0.3499 
                 79% 
               
               
                 10122 
                 Metabolite - 2254 
                 35 
                 0.9247 
                 0.6009 
                 −2% 
               
               
                 10136 
                 Metabolite - 2034 
                 35 
                 0.3572 
                 0.419 
                 42% 
               
               
                 10156 
                 Metabolite - 2259 
                 35 
                 0.331 
                 0.411 
                 85% 
               
               
                 10240 
                 4-acetominophen-sulfate 
                 35 
                 0.6091 
                 0.497 
                 15% 
               
               
                 10245 
                 Metabolite - 2269- 
                 35 
                 0.715 
                 0.5393 
                 5% 
               
               
                 10247 
                 Metabolite - 2270 
                 35 
                 0.135 
                 0.3451 
                 −49% 
               
               
                 10252 
                 Metabolite - 2271 
                 35 
                 0.2042 
                 0.3499 
                 38% 
               
               
                 10286 
                 Metabolite - 2272 
                 35 
                 0.1989 
                 0.3499 
                 80% 
               
               
                 10309 
                 Metabolite - 2277 
                 35 
                 0.0163 
                 0.3021 
                 59% 
               
               
                 10347 
                 Metabolite - 2285 
                 35 
                 0.1474 
                 0.3451 
                 44% 
               
               
                 10407 
                 Metabolite - 2059 
                 35 
                 0.3262 
                 0.411 
                 22% 
               
               
                 10424 
                 Metabolite - 2292 
                 35 
                 0.0485 
                 0.3188 
                 −36% 
               
               
                 10433 
                 Metabolite - 2293- 
                 35 
                 0.3264 
                 0.411 
                 −91% 
               
               
                   
                 possible-O- 
               
               
                   
                 desmethylvenlafaxine- 
               
               
                   
                 glucuronide 
               
               
                 10490 
                 Metabolite - 2319 
                 35 
                 0.6803 
                 0.5319 
                 8% 
               
               
                 10526 
                 Metabolite - 2323 
                 35 
                 0.8122 
                 0.5733 
                 7% 
               
               
                 10544 
                 Metabolite - 2329 
                 35 
                 0.5016 
                 0.4678 
                 11% 
               
               
                 10555 
                 Metabolite - 2348 
                 35 
                 0.3735 
                 0.4225 
                 −36% 
               
               
                 10570 
                 Metabolite - 2366 
                 35 
                 0.5627 
                 0.4824 
                 13% 
               
               
                 10629 
                 Metabolite - 2386 
                 35 
                 0.2987 
                 0.4088 
                 19% 
               
               
                 10644 
                 Metabolite - 2387 
                 35 
                 0.374 
                 0.4225 
                 39% 
               
               
                 10667 
                 Metabolite - 2389 
                 35 
                 0.207 
                 0.3499 
                 −22% 
               
               
                 10672 
                 Metabolite - 2390 
                 35 
                 0.0744 
                 0.3283 
                 69% 
               
               
                 10737 
                 Isobar-1-includes- 
                 35 
                 0.9075 
                 0.6009 
                 −4% 
               
               
                   
                 mannose-fructose- 
               
               
                   
                 glucose-galactose-alpha- 
               
               
                   
                 L-sorbopyranose-Inositol- 
               
               
                   
                 D-allose-D--altrose-D- 
               
               
                   
                 psicone 
               
               
                 10741 
                 Isobar-2-includes-2- 
                 35 
                 0.7125 
                 0.5393 
                 −9% 
               
               
                   
                 aminoisobutyric acid-3- 
               
               
                   
                 amino-isobutyrate-2- 
               
               
                   
                 amino-butyrate-4- 
               
               
                   
                 aminobutanoic acid- 
               
               
                   
                 dimethylglycine-choline- 
               
               
                 10743 
                 Isobar-4-includes- 
                 35 
                 0.0298 
                 0.3021 
                 48% 
               
               
                   
                 Gluconic acid-DL- 
               
               
                   
                 arabinose-D-ribose-L- 
               
               
                   
                 xylose-DL-lyxose-D- 
               
               
                   
                 xylulose 
               
               
                 10746 
                 Isobar-6-includes-valine- 
                 35 
                 0.5275 
                 0.4762 
                 14% 
               
               
                   
                 betaine 
               
               
                 10785 
                 Metabolite - 2506 
                 35 
                 0.886 
                 0.591 
                 3% 
               
               
                 10825 
                 Metabolite - 2546 
                 35 
                 0.3726 
                 0.4225 
                 15% 
               
               
                 10872 
                 Metabolite - 2550 
                 35 
                 0.1131 
                 0.3377 
                 100% 
               
               
                 10906 
                 Metabolite - 2557- 
                 35 
                 0.7733 
                 0.5619 
                 −8% 
               
               
                   
                 possible-Pantoprazole- 
               
               
                   
                 metabolite 
               
               
                 11053 
                 Metabolite - 2567 
                 35 
                 0.0376 
                 0.3021 
                 42% 
               
               
                 11085 
                 Metabolite - 2588 
                 35 
                 0.3891 
                 0.4336 
                 64% 
               
               
                 11110 
                 Metabolite - 2591 
                 35 
                 0.0842 
                 0.3353 
                 −35% 
               
               
                 11173 
                 Metabolite - 2607 
                 35 
                 0.7772 
                 0.5619 
                 12% 
               
               
                 11219 
                 Metabolite - 2686 
                 35 
                 0.818 
                 0.5733 
                 5% 
               
               
                 11264 
                 Metabolite - 2698 
                 35 
                 0.2618 
                 0.38 
                 −43% 
               
               
                 11271 
                 Metabolite - 2700 
                 35 
                 0.4829 
                 0.4648 
                 29% 
               
               
                 11292 
                 Metabolite - 2703 
                 35 
                 0.0818 
                 0.3308 
                 25% 
               
               
                 11299 
                 Metabolite - 2706 
                 35 
                 0.4803 
                 0.464 
                 21% 
               
               
                 11390 
                 Metabolite - 2726 
                 35 
                 0.1731 
                 0.3499 
                 31% 
               
               
                 11411 
                 Metabolite - 2746 
                 35 
                 0.6339 
                 0.505 
                 −9% 
               
               
                 11438 
                 phosphate 
                 50 
                 0.2251 
                 0.3499 
                 27% 
               
               
                 11484 
                 Metabolite - 2752 
                 35 
                 0.077 
                 0.3283 
                 35% 
               
               
                 11661 
                 Metabolite - 2781 
                 35 
                 0.0671 
                 0.3283 
                 30% 
               
               
                 11777 
                 glycine 
                 50 
                 0.0787 
                 0.3283 
                 44% 
               
               
                 11808 
                 Metabolite - 2807 
                 35 
                 0.9564 
                 0.6099 
                 2% 
               
               
                 11851 
                 Metabolite - 2811 
                 35 
                 0.497 
                 0.4678 
                 28% 
               
               
                 12025 
                 cis-aconitic acid 
                 50 
                 0.8152 
                 0.5733 
                 12% 
               
               
                 12055 
                 galactose 
                 50 
                 0.9486 
                 0.6079 
                 3% 
               
               
                 12102 
                 o-phosphoethanolamine 
                 50 
                 0.4724 
                 0.4614 
                 25% 
               
               
                 12104 
                 Metabolite - 2852 
                 35 
                 0.2242 
                 0.3499 
                 199% 
               
               
                 12109 
                 Metabolite - 2853 
                 35 
                 0.6302 
                 0.5048 
                 14% 
               
               
                 12129 
                 beta-hydroxyisovaleric 
                 50 
                 0.0907 
                 0.3377 
                 43% 
               
               
                   
                 acid 
               
               
                 12300 
                 Metabolite - 2868 
                 35 
                 0.3468 
                 0.4142 
                 109% 
               
               
                 12358 
                 (1′R,1′S)_biopterin 
                 35 
                 0.8705 
                 0.5877 
                 3% 
               
               
                 12426 
                 Metabolite - 2416 
                 35 
                 0.329 
                 0.411 
                 44% 
               
               
                 12463 
                 Metabolite - 2893- 
                 35 
                 0.8121 
                 0.5733 
                 7% 
               
               
                   
                 possible-demethylated- 
               
               
                   
                 Rosiglitazone 
               
               
                 12474 
                 Metabolite - 2897 
                 35 
                 0.5015 
                 0.4678 
                 16% 
               
               
                 12593 
                 Metabolite - 2973 
                 50 
                 0.8428 
                 0.5812 
                 3% 
               
               
                 12641 
                 meso-erythritol 
                 50 
                 0.2553 
                 0.3783 
                 30% 
               
               
                 12644 
                 Metabolite - 3016 
                 50 
                 0.7026 
                 0.5382 
                 5% 
               
               
                 12648 
                 Metabolite - 3020 
                 50 
                 0.0318 
                 0.3021 
                 62% 
               
               
                 12666 
                 Metabolite - 3033 
                 50 
                 0.0908 
                 0.3377 
                 47% 
               
               
                 12711 
                 Metabolite - 3053 
                 35 
                 0.8572 
                 0.5835 
                 −8% 
               
               
                 12720 
                 Metabolite - 3056 
                 35 
                 0.1203 
                 0.3401 
                 30% 
               
               
                 12765 
                 inositol 
                 50 
                 0.986 
                 0.6153 
                 −1% 
               
               
                 12770 
                 Metabolite - 3090 
                 50 
                 0.0682 
                 0.3283 
                 25% 
               
               
                 12771 
                 Metabolite - 3091 
                 50 
                 0.1481 
                 0.3451 
                 83% 
               
               
                 12795 
                 Metabolite - 3113 
                 50 
                 0.9736 
                 0.6137 
                 −1% 
               
               
                 12856 
                 Metabolite - 3123 
                 35 
                 0.7353 
                 0.5447 
                 −8% 
               
               
                 12902 
                 Metabolite - 3127 
                 35 
                 0.5559 
                 0.4815 
                 14% 
               
               
                 12904 
                 Metabolite - 2457 
                 35 
                 0.7826 
                 0.5634 
                 10% 
               
               
                 12924 
                 Metabolite - 3131 
                 35 
                 0.3436 
                 0.4141 
                 31% 
               
               
                 12938 
                 Metabolite - 2459 
                 35 
                 0.662 
                 0.5223 
                 11% 
               
               
                 13018 
                 Metabolite - 3138 
                 35 
                 0.6504 
                 0.5163 
                 12% 
               
               
                 13136 
                 Metabolite - 3163- 
                 35 
                 0.3216 
                 0.411 
                 17% 
               
               
                   
                 possible-methylcytidine- 
               
               
                   
                 benserazide-Pyr-Gln-OH- 
               
               
                   
                 or- 
               
               
                   
                 glycerophosphocholine- 
               
               
                 13153 
                 Metabolite - 3169 
                 35 
                 0.264 
                 0.3811 
                 132% 
               
               
                 13179 
                 Metabolite - 3176 
                 35 
                 0.4698 
                 0.4614 
                 30% 
               
               
                 13214 
                 Metabolite - 3183- 
                 35 
                 0.1413 
                 0.3451 
                 45% 
               
               
                   
                 possible-gamma-L- 
               
               
                   
                 glutamyl-L-phenylalanine 
               
               
                 13217 
                 Metabolite - 3184 
                 35 
                 0.1112 
                 0.3377 
                 37% 
               
               
                 13249 
                 Metabolite - 3215 
                 35 
                 0.0274 
                 0.3021 
                 40% 
               
               
                 13251 
                 Metabolite - 3216 
                 35 
                 0.0408 
                 0.3021 
                 17% 
               
               
                 13265 
                 Metabolite - 3221 
                 35 
                 0.2155 
                 0.3499 
                 34% 
               
               
                 13297 
                 Metabolite - 3231 
                 35 
                 0.7164 
                 0.5393 
                 6% 
               
               
                 13318 
                 DL-indole-3-lactic acid 
                 35 
                 0.7541 
                 0.5513 
                 12% 
               
               
                 13356 
                 Metabolite - 3246- 
                 35 
                 0.0524 
                 0.3216 
                 76% 
               
               
                   
                 possible-Ala-GLy-glycyl- 
               
               
                   
                 sarcosine-or-ureido- 
               
               
                   
                 butyric acid 
               
               
                 13459 
                 Metabolite - 3305 
                 35 
                 0.1936 
                 0.3499 
                 47% 
               
               
                 13484 
                 Metabolite - 3309 
                 35 
                 0.491 
                 0.4678 
                 13% 
               
               
                 13493 
                 Metabolite - 3311- 
                 35 
                 0.1657 
                 0.3499 
                 −40% 
               
               
                 13505 
                 Metabolite - 3313 
                 35 
                 0.6134 
                 0.4974 
                 17% 
               
               
                 13534 
                 Metabolite - 3320- 
                 35 
                 0.559 
                 0.4815 
                 34% 
               
               
                   
                 possible-pimpinellin-or- 
               
               
                   
                 tetrahydroxybenzophenone 
               
               
                 13545 
                 Metabolite - 3322 
                 35 
                 0.0622 
                 0.3283 
                 90% 
               
               
                 13589 
                 Metabolite - 3327 
                 35 
                 0.2577 
                 0.3783 
                 37% 
               
               
                 13594 
                 Metabolite - 3329 
                 35 
                 0.0616 
                 0.3283 
                 149% 
               
               
                 13704 
                 Metabolite - 3355 
                 35 
                 0.6078 
                 0.497 
                 11% 
               
               
                 13744 
                 Metabolite - 3364 
                 35 
                 0.2939 
                 0.4065 
                 −19% 
               
               
                 13775 
                 Metabolite - 3370 
                 35 
                 0.1617 
                 0.3499 
                 35% 
               
               
                 13791 
                 Metabolite - 3373 
                 35 
                 0.3232 
                 0.411 
                 1137% 
               
               
                 13803 
                 Metabolite - 3377 
                 35 
                 0.4791 
                 0.464 
                 37% 
               
               
                 13817 
                 Metabolite - 3380 
                 35 
                 0.094 
                 0.3377 
                 53% 
               
               
                 13820 
                 beta-nicotinamide- 
                 35 
                 0.0454 
                 0.3059 
                 45% 
               
               
                   
                 mononucleotide 
               
               
                 13847 
                 Metabolite - 3387 
                 35 
                 0.3384 
                 0.411 
                 23% 
               
               
                 13904 
                 Metabolite - 3402 
                 35 
                 0.3627 
                 0.4198 
                 −38% 
               
               
                 13968 
                 Metabolite - 3409 
                 35 
                 0.9107 
                 0.6009 
                 4% 
               
               
                 14036 
                 Metabolite - 3427 
                 35 
                 0.1123 
                 0.3377 
                 58% 
               
               
                 14066 
                 Metabolite - 3433 
                 35 
                 0.4093 
                 0.4428 
                 12% 
               
               
                 14084 
                 Metabolite - 3436 
                 35 
                 0.8736 
                 0.5877 
                 2% 
               
               
                 14115 
                 Metabolite - 3440 
                 35 
                 0.8294 
                 0.575 
                 −5% 
               
               
                 14125 
                 Metabolite - 3443 
                 35 
                 0.0154 
                 0.3021 
                 −54% 
               
               
                 14170 
                 Metabolite - 3457 
                 35 
                 0.6072 
                 0.497 
                 −11% 
               
               
                 14220 
                 Metabolite - 3470 
                 35 
                 0.0626 
                 0.3283 
                 84% 
               
               
                 14249 
                 Metabolite - 3476 
                 35 
                 0.7481 
                 0.5497 
                 −9% 
               
               
                 14368 
                 Metabolite - 3489 
                 35 
                 0.1826 
                 0.3499 
                 −28% 
               
               
                 14406 
                 Metabolite - 3493 
                 35 
                 0.4363 
                 0.4492 
                 17% 
               
               
                 14453 
                 Metabolite - 3507 
                 35 
                 0.8289 
                 0.575 
                 −5% 
               
               
                 14471 
                 Metabolite - 3516 
                 35 
                 0.3193 
                 0.411 
                 −21% 
               
               
                 14506 
                 Metabolite - 3543 
                 35 
                 0.3275 
                 0.411 
                 111% 
               
               
                 14539 
                 Metabolite - 3564 
                 35 
                 0.2138 
                 0.3499 
                 107% 
               
               
                 14595 
                 Metabolite - 3576 
                 35 
                 0.1745 
                 0.3499 
                 63% 
               
               
                 14640 
                 Metabolite - 3604 
                 35 
                 0.9887 
                 0.6156 
                 0% 
               
               
                 14641 
                 Metabolite - 3605 
                 35 
                 0.5637 
                 0.4824 
                 24% 
               
               
                 14731 
                 Metabolite - 3659 
                 35 
                 0.5691 
                 0.4839 
                 14% 
               
               
                 14732 
                 Metabolite - 3660 
                 35 
                 0.627 
                 0.5038 
                 25% 
               
               
                 14733 
                 Metabolite - 3661 
                 35 
                 0.4336 
                 0.4492 
                 28% 
               
               
                 14759 
                 Metabolite - 3667 
                 35 
                 0.828 
                 0.575 
                 4% 
               
               
                 14762 
                 Metabolite - 3668 
                 35 
                 0.7262 
                 0.5417 
                 −6% 
               
               
                 14766 
                 Metabolite - 3670 
                 35 
                 0.8506 
                 0.5835 
                 −4% 
               
               
                 14769 
                 Metabolite - 3691 
                 35 
                 0.0162 
                 0.3021 
                 135% 
               
               
                 14808 
                 Metabolite - 3701 
                 35 
                 0.1711 
                 0.3499 
                 61% 
               
               
                 14835 
                 Metabolite - 3706 
                 35 
                 0.353 
                 0.419 
                 19% 
               
               
                 14840 
                 Metabolite - 3708 
                 35 
                 0.202 
                 0.3499 
                 184% 
               
               
                 14907 
                 Metabolite - 3734 
                 35 
                 0.1065 
                 0.3377 
                 49% 
               
               
                 14983 
                 Metabolite - 3754 
                 35 
                 0.9841 
                 0.6153 
                 −1% 
               
               
                 14984 
                 Metabolite - 3755 
                 35 
                 0.3568 
                 0.419 
                 −60% 
               
               
                 15017 
                 Metabolite - 3761 
                 35 
                 0.3351 
                 0.411 
                 15% 
               
               
                 15057 
                 Metabolite - 3771 
                 35 
                 0.7946 
                 0.5658 
                 −9% 
               
               
                 15064 
                 Metabolite - 3773 
                 35 
                 0.4963 
                 0.4678 
                 17% 
               
               
                 15096 
                 N-acetyl-D-glucosamine 
                 50 
                 0.0305 
                 0.3021 
                 81% 
               
               
                 15121 
                 Metabolite - 3786 
                 35 
                 0.9216 
                 0.6009 
                 −3% 
               
               
                 15124 
                 porphobilinogen 
                 35 
                 0.3291 
                 0.411 
                 22% 
               
               
                 15125 
                 (2- 
                 35 
                 0.0419 
                 0.3021 
                 25% 
               
               
                   
                 Aminoethyl)phosphonate 
               
               
                 15128 
                 DL-homocysteine 
                 35 
                 0.4331 
                 0.4492 
                 20% 
               
               
                 15129 
                 D-alanyl-D-alanine 
                 35 
                 0.2018 
                 0.3499 
                 27% 
               
               
                 15130 
                 diaminopimelic acid 
                 35 
                 0.0787 
                 0.3283 
                 49% 
               
               
                 15131 
                 dethiobiotin 
                 35 
                 0.4377 
                 0.4492 
                 74% 
               
               
                 15187 
                 Metabolite - 3800 
                 35 
                 0.1005 
                 0.3377 
                 82% 
               
               
                 15197 
                 Metabolite - 3802 
                 35 
                 0.3395 
                 0.411 
                 40% 
               
               
                 15201 
                 Metabolite - 3803 
                 35 
                 0.1397 
                 0.3451 
                 45% 
               
               
                 15202 
                 Metabolite - 3804 
                 35 
                 0.0505 
                 0.3216 
                 62% 
               
               
                 15203 
                 Metabolite - 3805 
                 35 
                 0.1828 
                 0.3499 
                 32% 
               
               
                 15207 
                 Metabolite - 3806 
                 35 
                 0.1977 
                 0.3499 
                 95% 
               
               
                 15211 
                 Metabolite - 3807 
                 35 
                 0.0352 
                 0.3021 
                 30% 
               
               
                 15220 
                 Metabolite - 3813 
                 35 
                 0.3153 
                 0.411 
                 26% 
               
               
                 15228 
                 Metabolite - 3817 
                 35 
                 0.0645 
                 0.3283 
                 62% 
               
               
                 15240 
                 Metabolite - 3824 
                 35 
                 0.837 
                 0.5787 
                 8% 
               
               
                 15249 
                 Metabolite - 3828 
                 35 
                 0.176 
                 0.3499 
                 43% 
               
               
                 15251 
                 Metabolite - 3830 
                 35 
                 0.5535 
                 0.4815 
                 20% 
               
               
                 15253 
                 Metabolite - 3832- 
                 35 
                 0.9729 
                 0.6137 
                 1% 
               
               
                   
                 possible-phenol-sulfate 
               
               
                 15258 
                 Metabolite - 3834-Peptide 
                 35 
                 0.5236 
                 0.476 
                 27% 
               
               
                 15275 
                 Metabolite - 3840 
                 35 
                 0.5876 
                 0.4932 
                 12% 
               
               
                 15276 
                 Metabolite - 3841 
                 35 
                 0.7884 
                 0.5652 
                 −12% 
               
               
                 15278 
                 Metabolite - 3843 
                 35 
                 0.1684 
                 0.3499 
                 48% 
               
               
                 15284 
                 Metabolite - 3847 
                 35 
                 0.9363 
                 0.6044 
                 2% 
               
               
                 15294 
                 Metabolite - 3855 
                 35 
                 0.9278 
                 0.6009 
                 −2% 
               
               
                 15312 
                 Metabolite - 3873 
                 35 
                 0.1113 
                 0.3377 
                 41% 
               
               
                 15315 
                 Metabolite - 3876 
                 35 
                 0.6801 
                 0.5319 
                 −17% 
               
               
                 15324 
                 Metabolite - 3878 
                 35 
                 0.9543 
                 0.6099 
                 −1% 
               
               
                 15326 
                 Metabolite - 3879 
                 35 
                 0.5214 
                 0.4756 
                 40% 
               
               
                 15328 
                 azelaic acid 
                 35 
                 0.5573 
                 0.4815 
                 27% 
               
               
                 15335 
                 mannitol 
                 50 
                 0.7785 
                 0.5619 
                 10% 
               
               
                 15336 
                 tartaric acid 
                 35 
                 0.1794 
                 0.3499 
                 69% 
               
               
                 15356 
                 Metabolite - 3886 
                 35 
                 0.3988 
                 0.4403 
                 17% 
               
               
                 15359 
                 Metabolite - 3887 
                 35 
                 0.8182 
                 0.5733 
                 6% 
               
               
                 15365 
                 sn-Glycerol-3-phosphate 
                 50 
                 0.5348 
                 0.4784 
                 23% 
               
               
                 15374 
                 Metabolite - 3893 
                 35 
                 0.4706 
                 0.4614 
                 15% 
               
               
                 15382 
                 Metabolite - 3898 
                 35 
                 0.287 
                 0.4018 
                 14% 
               
               
                 15410 
                 Metabolite - 3908 
                 35 
                 0.1311 
                 0.3451 
                 50% 
               
               
                 15411 
                 Metabolite - 3909 
                 35 
                 0.559 
                 0.4815 
                 −17% 
               
               
                 15418 
                 Metabolite - 3911 
                 35 
                 0.6533 
                 0.517 
                 7% 
               
               
                 15496 
                 agmatine 
                 35 
                 0.8254 
                 0.575 
                 −7% 
               
               
                 15500 
                 carnitine 
                 35 
                 0.191 
                 0.3499 
                 −31% 
               
               
                 15529 
                 Metabolite - 3951 
                 35 
                 0.0572 
                 0.3283 
                 34% 
               
               
                 15532 
                 Metabolite - 3952 
                 35 
                 0.3275 
                 0.411 
                 49% 
               
               
                 15535 
                 Metabolite - 3955 
                 35 
                 0.0891 
                 0.3377 
                 71% 
               
               
                 15541 
                 Metabolite - 3957 
                 35 
                 0.7242 
                 0.5417 
                 5% 
               
               
                 15599 
                 Metabolite - 3963 
                 35 
                 0.5152 
                 0.4716 
                 72% 
               
               
                 15610 
                 Metabolite - 3970 
                 35 
                 0.3254 
                 0.411 
                 24% 
               
               
                 15620 
                 Metabolite - 3973 
                 35 
                 0.2969 
                 0.4084 
                 94% 
               
               
                 15626 
                 Metabolite - 3977 
                 35 
                 0.2082 
                 0.3499 
                 65% 
               
               
                 15636 
                 Metabolite - 3981 
                 35 
                 0.3746 
                 0.4225 
                 49% 
               
               
                 15641 
                 Metabolite - 3986 
                 35 
                 0.6892 
                 0.534 
                 9% 
               
               
                 15650 
                 1-methyladenosine 
                 35 
                 0.0431 
                 0.3021 
                 54% 
               
               
                 15667 
                 2-isopropylmalic acid 
                 50 
                 0.9286 
                 0.6009 
                 −3% 
               
               
                 15676 
                 3-methyl-2-oxovaleric 
                 35 
                 0.7554 
                 0.5513 
                 −9% 
               
               
                   
                 acid 
               
               
                 15677 
                 3-methyl-L-histidine 
                 35 
                 0.0247 
                 0.3021 
                 50% 
               
               
                 15679 
                 xanthurenic acid 
                 50 
                 0.428 
                 0.4492 
                 25% 
               
               
                 15681 
                 4-Guanidinobutanoic acid 
                 35 
                 0.1785 
                 0.3499 
                 33% 
               
               
                 15704 
                 heptanedioic acid 
                 35 
                 0.0437 
                 0.3021 
                 42% 
               
               
                 15716 
                 L-beta-imidazolelactic 
                 50 
                 0.4297 
                 0.4492 
                 31% 
               
               
                   
                 acid 
               
               
                 15730 
                 suberic acid 
                 35 
                 0.5965 
                 0.497 
                 13% 
               
               
                 15737 
                 hydroxyacetic acid 
                 50 
                 0.1005 
                 0.3377 
                 38% 
               
               
                 15743 
                 N—N-dimethylarginine 
                 35 
                 0.1977 
                 0.3499 
                 25% 
               
               
                 15753 
                 hippuric acid 
                 35 
                 0.6063 
                 0.497 
                 11% 
               
               
                 15778 
                 benzoic acid 
                 35 
                 0.2541 
                 0.3783 
                 −35% 
               
               
                 15804 
                 maltose 
                 50 
                 0.4101 
                 0.4428 
                 −43% 
               
               
                 15835 
                 L-xylose 
                 50 
                 0.4221 
                 0.4492 
                 47% 
               
               
                 15948 
                 S-adenosyl-l- 
                 35 
                 0.1118 
                 0.3377 
                 40% 
               
               
                   
                 homocysteine 
               
               
                 15964 
                 D-arabitol 
                 50 
                 0.0578 
                 0.3283 
                 52% 
               
               
                 16002 
                 Metabolite - 3992- 
                 35 
                 0.5021 
                 0.4678 
                 −9% 
               
               
                   
                 possible-Cl-adduct-of- 
               
               
                   
                 Formate-dimer 
               
               
                 16016 
                 Metabolite - 3994 
                 35 
                 0.0348 
                 0.3021 
                 90% 
               
               
                 16034 
                 Metabolite - 4002 
                 50 
                 0.5041 
                 0.468 
                 17% 
               
               
                 16071 
                 Metabolite - 4020 
                 50 
                 0.0755 
                 0.3283 
                 44% 
               
               
                 16082 
                 Metabolite - 4027 
                 50 
                 0.1596 
                 0.3499 
                 33% 
               
               
                 16107 
                 lysine 
                 50 
                 0.6063 
                 0.497 
                 −30% 
               
               
                 16175 
                 Metabolite - 4092 
                 35 
                 0.4353 
                 0.4492 
                 22% 
               
               
                 16197 
                 Metabolite - 4112 
                 35 
                 0.122 
                 0.3401 
                 43% 
               
               
                 16217 
                 Metabolite - 4116 
                 35 
                 0.5789 
                 0.4891 
                 30% 
               
               
                 16230 
                 Isobar-29-includes-R—S- 
                 35 
                 0.2117 
                 0.3499 
                 135% 
               
               
                   
                 hydroorotic acid-5-6- 
               
               
                   
                 dihydroorotic acid 
               
               
                 16232 
                 Isobar-17-includes- 
                 35 
                 0.4014 
                 0.4413 
                 −23% 
               
               
                   
                 arginine-N-alpha-acetyl- 
               
               
                   
                 ornithine 
               
               
                 16233 
                 Isobar-13-includes-5-keto- 
                 35 
                 0.3895 
                 0.4336 
                 63% 
               
               
                   
                 D-gluconic acid-2-keto-L- 
               
               
                   
                 gulonic acid-D-glucuronic 
               
               
                   
                 acid-D-galacturonic acid 
               
               
                 16235 
                 Isobar-19-includes-D- 
                 35 
                 0.5538 
                 0.4815 
                 22% 
               
               
                   
                 saccharic acid-1-5- 
               
               
                   
                 anhydro-D-glucitol-2- 
               
               
                   
                 deoxy-D-galactose-2- 
               
               
                   
                 deoxy-D-glucose-L- 
               
               
                   
                 fucose-L-rhamnose 
               
               
                 16243 
                 L-kynurenine 
                 35 
                 0.2602 
                 0.3798 
                 353% 
               
               
                 16276 
                 Isobar-38-includes-N- 
                 35 
                 0.3469 
                 0.4142 
                 −19% 
               
               
                   
                 acetyl-L-methionine-5- 
               
               
                   
                 hydroxy-1H-indole-3- 
               
               
                   
                 acetic acid 
               
               
                 16278 
                 Isobar-35-includes-D- 
                 35 
                 0.874 
                 0.5877 
                 −3% 
               
               
                   
                 arabinose-5-phosphate-D- 
               
               
                   
                 ribulose-5-phosphate- 
               
               
                   
                 alpha-D-ribose-5- 
               
               
                   
                 phosphate 
               
               
                 16290 
                 Metabolite - 4133 
                 50 
                 0.8566 
                 0.5835 
                 −7% 
               
               
                 16337 
                 Metabolite - 4167 
                 35 
                 0.9854 
                 0.6153 
                 −1% 
               
               
                 16338 
                 Metabolite - 4168 
                 35 
                 0.2875 
                 0.4018 
                 183% 
               
               
                 16457 
                 Metabolite - 4233 
                 35 
                 0.0702 
                 0.3283 
                 115% 
               
               
                 16462 
                 Metabolite - 4234 
                 35 
                 0.7005 
                 0.5382 
                 30% 
               
               
                 16496 
                 Metabolite - 4251 
                 50 
                 0.0239 
                 0.3021 
                 99% 
               
               
                 16506 
                 Metabolite - 4271 
                 50 
                 0.7894 
                 0.5652 
                 9% 
               
               
                 16816 
                 Metabolite - 4494 
                 50 
                 0.4086 
                 0.4428 
                 −7% 
               
               
                 16818 
                 Metabolite - 4495 
                 50 
                 0.7053 
                 0.5385 
                 8% 
               
               
                 16819 
                 Metabolite - 4496 
                 50 
                 0.4299 
                 0.4492 
                 10% 
               
               
                 16821 
                 Metabolite - 4498 
                 50 
                 0.9186 
                 0.6009 
                 3% 
               
               
                 16822 
                 Metabolite - 4499 
                 50 
                 0.132 
                 0.3451 
                 42% 
               
               
                 16823 
                 Metabolite - 4500 
                 50 
                 0.5079 
                 0.4682 
                 59% 
               
               
                 16824 
                 iminodiacetic acid 
                 50 
                 0.1695 
                 0.3499 
                 60% 
               
               
                 16827 
                 Metabolite - 4502 
                 50 
                 0.0356 
                 0.3021 
                 6% 
               
               
                 16829 
                 Metabolite - 4503 
                 50 
                 0.1744 
                 0.3499 
                 30% 
               
               
                 16831 
                 Metabolite - 4504 
                 50 
                 0.0255 
                 0.3021 
                 47% 
               
               
                 16834 
                 Metabolite - 4505 
                 50 
                 0.1844 
                 0.3499 
                 68% 
               
               
                 16837 
                 Metabolite - 4507 
                 50 
                 0.9737 
                 0.6137 
                 1% 
               
               
                 16848 
                 Metabolite - 4511 
                 50 
                 0.5473 
                 0.4815 
                 22% 
               
               
                 16851 
                 Metabolite - 4512 
                 50 
                 0.5346 
                 0.4784 
                 −25% 
               
               
                 16859 
                 Metabolite - 4516 
                 50 
                 0.1479 
                 0.3451 
                 95% 
               
               
                 16860 
                 Metabolite - 4517 
                 50 
                 0.9134 
                 0.6009 
                 −3% 
               
               
                 16861 
                 Metabolite - 4518 
                 50 
                 0.5481 
                 0.4815 
                 45% 
               
               
                 16862 
                 Metabolite - 4519 
                 50 
                 0.0417 
                 0.3021 
                 147% 
               
               
                 16863 
                 Metabolite - 4520 
                 50 
                 0.49 
                 0.4678 
                 −23% 
               
               
                 16864 
                 Metabolite - 4521 
                 50 
                 0.5999 
                 0.497 
                 −17% 
               
               
                 16865 
                 Metabolite - 4522 
                 50 
                 0.0317 
                 0.3021 
                 45% 
               
               
                 16866 
                 Metabolite - 4523 
                 50 
                 0.1397 
                 0.3451 
                 35% 
               
               
                 16867 
                 Metabolite - 4524 
                 50 
                 0.4657 
                 0.4614 
                 41% 
               
               
                 16952 
                 Metabolite - 4593 
                 50 
                 0.1068 
                 0.3377 
                 32% 
               
               
                 16959 
                 Metabolite - 4595 
                 50 
                 0.206 
                 0.3499 
                 26% 
               
               
                 17028 
                 Metabolite - 4611 
                 50 
                 0.191 
                 0.3499 
                 30% 
               
               
                 17050 
                 Metabolite - 4618 
                 50 
                 0.7146 
                 0.5393 
                 −14% 
               
               
                 17064 
                 Metabolite - 4624 
                 50 
                 0.4442 
                 0.4524 
                 15% 
               
               
                 17072 
                 Metabolite - 4628 
                 50 
                 0.6112 
                 0.4971 
                 29% 
               
               
                 17074 
                 Metabolite - 4629 
                 50 
                 0.2339 
                 0.3587 
                 32% 
               
               
                 17080 
                 Metabolite - 4632 
                 50 
                 0.3386 
                 0.411 
                 64% 
               
               
                 17083 
                 Metabolite - 4634 
                 50 
                 0.2892 
                 0.402 
                 32% 
               
               
                 17084 
                 Metabolite - 4635 
                 50 
                 0.9283 
                 0.6009 
                 −6% 
               
               
                 17085 
                 Metabolite - 4636 
                 50 
                 0.1467 
                 0.3451 
                 50% 
               
               
                 17086 
                 Metabolite - 4637 
                 50 
                 0.1763 
                 0.3499 
                 99% 
               
               
                 17087 
                 Metabolite - 4638 
                 50 
                 0.4336 
                 0.4492 
                 37% 
               
               
                 17088 
                 Metabolite - 4639 
                 50 
                 0.2348 
                 0.3587 
                 58% 
               
               
                   
               
             
          
         
       
     
     Example 5 
     Random Forest Analysis for the Classification of Tissue Samples 
     The data obtained in Example 1 concerning the tissue samples was used to create a random forest model. Random Forest Analysis was carried out on the data obtained from tissue samples in Example 1 to classify them as Normal (N), Localized (i.e. lower grade) cancer tumor (T) or Metastatic tumor (M). The first analysis resulted in 90.5% correct classification of the three tissue types. The metastatic tumors were correctly classified 100% of the time while the normal tissue and the localized prostate cancer tumors were correctly classified 87% and 83%, respectively (Table 12). 
     
       
         
               
             
               
               
               
             
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 12 
               
             
             
               
                   
               
               
                 Confusion matrix for metastatic (M), normal prostate (N) and 
               
               
                 localized prostate cancer tumor (T) tissue types. 
               
             
          
           
               
                   
                 Predicted Tissue Type 
                   
               
             
          
           
               
                   
                 Metastatic 
                 Normal 
                 Localized 
                   
               
               
                   
                 Tumor 
                 Tissue 
                 Tumor 
                 error 
               
               
                   
                   
               
             
          
           
               
                 Actual 
                 Metastatic Tumor 
                 14 
                 0 
                 0 
                 0.00 
               
               
                 Tissue 
                 (M) 
               
               
                 Type 
                 Normal Tissue (N) 
                 0 
                 14 
                 2 
                 0.13 
               
               
                   
                 Localized Tumor (T) 
                 0 
                 2 
                 10 
                 0.17 
               
               
                   
               
               
                 OOB Error = 9.5% 
               
             
          
         
       
     
     Based on the OOB Error rate of 9.5%, the Random Forest model that was created could be used to predict whether a subject has a metastatic tumor (M), a localized tumor (T), or normal tissue (N) with about 90.5% accuracy from analysis of the levels of the biomarkers in samples from the subject. 
     The importance plot is shown in  FIG. 1 . The important metabolites for this classification are listed in Table 13. 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 13 
               
             
             
               
                   
               
               
                 Most important biomarker metabolites to distinguish N, T, M tissue 
               
               
                 types. 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 n-hexadecanoic acid (palmitate) 
                 50 
               
               
                   
                 tetradecanoic acid (myristate) 
                 50 
               
               
                   
                 inosine 
                 61 
               
               
                   
                 octadecanoic acid (stearate( 
                 50 
               
               
                   
                 3-amino-isobutyrate 
                 50 
               
               
                   
                 n-dodecanoate (laurate) 
                 50 
               
               
                   
                 (2-aminoethyl)phosphonate 
                 61 
               
               
                   
                 Metabolite - 3778 
                 61 
               
               
                   
                 glycerol 
                 50 
               
               
                   
                 (p-hydroxyphenyl)lactic acid 
                 50 
               
               
                   
                 palmitoleic acid 
                 50 
               
               
                   
                 N-acetyl-D-galactosamine 
                 50 
               
               
                   
                 Metabolite - 3102 
                 50 
               
               
                   
                 meso-erythritol 
                 50 
               
               
                   
                 Metabolite - 1597 
                 61 
               
               
                   
                 uracil 
                 50 
               
               
                   
                 uridine 
                 61 
               
               
                   
                 Metabolite - 4075 
                 50 
               
               
                   
                 Isobar - 24 includes L-arabitol &amp; adonitol 
                 61 
               
               
                   
                 Metabolite - 2867 
                 61 
               
               
                   
                 Metabolite - 4620 
                 61 
               
               
                   
                 sn-glycerol-3-phosphate 
                 50 
               
               
                   
                 Metabolite - 4117 (possible-propranolol or 2- 
                 61 
               
               
                   
                 heptyl-3-hydroxy-quinolone 
               
               
                   
                 Metabolite - 1114 
                 61 
               
               
                   
                 DL-homocysteine 
                 61 
               
               
                   
                 leucine 
                 50 
               
               
                   
                 xanthine 
                 61 
               
               
                   
                 Metabolite - 1576 
                 61 
               
               
                   
                 Metabolite - 2973 
                 50 
               
               
                   
                 Metabolite - 3810 
                 61 
               
               
                   
                   
               
             
          
         
       
     
     Based on this analysis one sample appeared to be an outlier. Sample T3, which was reported as localized prostate tumor tissue, appears to be an outlier. From the random forest comparing all three tissue types, 80% of the trees in the random forest classified T3 as an “N” or normal while only 17% correctly classed it as “T” and only 3% classified it as “M” or metastatic. This result indicates that the sample may be a mixture of normal and cancerous tissue or that the sample is at an early stage of cancer. 
     Random Forest Analysis was also carried out on the tissue samples from the prostate to classify them as Normal prostate (N) or Localized prostate cancer tumor (T). This analysis resulted in 86% correct classification of the two tissue types. The normal tissue and the localized prostate cancer tumors were correctly classified 87% and 83% respectively (Table 14). 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
             
           
               
                 TABLE 14 
               
             
             
               
                   
               
               
                 Confusion matrix comparing Normal prostate tissue (N) with 
               
               
                 Localized prostate tumor tissue (T). 
               
             
          
           
               
                   
                 Predicted 
                   
               
               
                   
                 Tissue Type 
               
             
          
           
               
                   
                 Normal 
                 Localized 
                   
               
               
                   
                 Tissue 
                 Tumor 
                 error 
               
               
                   
                   
               
             
          
           
               
                 Actual 
                 Normal Tissue (N) 
                 14 
                 2 
                 0.13 
               
               
                 Tissue 
                 Localized Tumor 
                 2 
                 10 
                 0.17 
               
               
                 Type 
                 (T) 
               
               
                   
               
               
                 OOB Error = 14% 
               
             
          
         
       
     
     Based on the OOB Error rate of 14%, the Random Forest model that was created could be used to predict whether a subject has normal tissue (N), or localized tumor (T) tissue with about 86% accuracy from analysis of the levels of biomarkers in samples from the subject. 
     The important metabolites for this classification are listed in Table 15 and shown in the importance plot in  FIG. 2 . 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 15 
               
             
             
               
                   
               
               
                 Most important biomarker metabolites to distinguish Normal prostate 
               
               
                 tissue (N) and Cancerous prostate tumor tissue (T). 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 N-acetyl-D-galactosamine 
                 50 
               
               
                   
                 Metabolite - 3778 
                 61 
               
               
                   
                 uridine 
                 61 
               
               
                   
                 Metabolite - 4117 possible propanolol or 2- 
                 61 
               
               
                   
                 heptyl-3-hydroxy-quinolone 
               
               
                   
                 Metabolite - 1114 
                 61 
               
               
                   
                 Metabolite - 3810 
                 61 
               
               
                   
                 DL-homocysteine 
                 61 
               
               
                   
                 Metabolite - 3094 
                 50 
               
               
                   
                 Metabolite - 4616 
                 61 
               
               
                   
                 Metabolite - 1576 
                 61 
               
               
                   
                 Metabolite - 3139 
                 61 
               
               
                   
                 sn-glycerol-3-phospate 
                 50 
               
               
                   
                 Metabolite - 2973 
                 50 
               
               
                   
                 carnitine 
                 61 
               
               
                   
                 Metabolite - 2041 
                 61 
               
               
                   
                 Isobar 3 includes inositol-1-phosphate, 
                 61 
               
               
                   
                 mannose-6-phospate, glucose-6-phosphate, D- 
               
               
                   
                 mannose-1-phoaphate, alpha-D-glucose-1- 
               
               
                   
                 phosphate 
               
               
                   
                 kynurenic acid 
                 61 
               
               
                   
                 n-hexadecanoic acid (palmitate) 
                 50 
               
               
                   
                 cysteine 
                 50 
               
               
                   
                 Metabolite - 4027 
                 50 
               
               
                   
                 Metabolite - 3027 
                 50 
               
               
                   
                 glutamic acid 
                 50 
               
               
                   
                 Metabolite - 2688 
                 61 
               
               
                   
                 Metabolite - 1111 possible 
                 61 
               
               
                   
                 methylnitronitrosoguanidine or ethyl- 
               
               
                   
                 thiocarbamoylacetate 
               
               
                   
                 Metabolite - 2055 
                 61 
               
               
                   
                 Metabolite - 3176 possible creatine 
                 61 
               
               
                   
                 uracil 
                 50 
               
               
                   
                 glycine 
                 50 
               
               
                   
                 Metabolite - 3165 
                 61 
               
               
                   
                 Metabolite - 1595 possible glutathione- 
                 61 
               
               
                   
                 metabolite 
               
               
                   
                   
               
             
          
         
       
     
     Since the metastatic tumors were obtained from sites distal to the prostate, we determined if these tissues were distinguished from the normal and cancerous prostate tissue due to the metastasis or due to the location of the tumor. To test this, the metastatic tumor tissue samples from liver were compared with the non-liver metastatic tumor tissues using Random Forest. The confusion matrix resulting from this analysis is provided in Table 16 and the results are essentially random chance; the liver and non-liver origins of the tumors appear to be indistinguishable. Thus, the classification of the metastatic tumor tissue is based on the metabolite biomarkers for metastasis and not on the source tissue of the metastatic tumor. 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 16 
               
             
             
               
                   
               
               
                 Confusion matrix comparing metastatic tumors from liver tissue with 
               
               
                 metastatic tumors from non-liver tissue. 
               
             
          
           
               
                   
                 Predicted 
                   
               
               
                   
                 Tissue Source 
               
             
          
           
               
                   
                 Liver 
                 Non-liver 
                 error 
               
               
                   
                   
               
             
          
           
               
                   
                 Actual 
                 Liver 
                 5 
                 3 
                 0.38 
               
               
                   
                 Tissue 
                 Non- 
                 5 
                 5 
                 0.50 
               
               
                   
                 Source 
                 liver 
               
               
                   
                   
               
               
                   
                 OOB Error = 43% 
               
             
          
         
       
     
     Based on the OOB Error rate of 43%, the Random Forest model that was created could be used to predict whether a subject has a metastatic tumor from liver tissue, compared to non-liver tissue, with about 57% accuracy from analysis of the levels of biomarkers in liver tissue samples from the subject, but the Error Rate may essentially be random chance and may indicate that the source (i.e. liver or non-liver) of the tumor tissue is not predicted by these biomarkers. 
     Example 6 
     Random Forest Analysis for the Classification of Urine Samples from Control Subjects, Subjects with Low Grade PCA and Subjects with High Grade PCA 
     Random Forest Analysis was carried out on the data obtained from urine samples in Example 4 to classify them as Non-cancer (Control) or Prostate cancer. The control samples were urine obtained from subjects with a Gleason score (major) of 0 or from prostate cancer (PCA) subjects with a Gleason score (major)&gt;=4. The analysis resulted in 63% correct classification of the urine sample types. The control subjects were correctly classified 62% of the time while the subjects with prostate cancer (PCA) were correctly classified 64% of the time (Table 17). 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 17 
               
             
             
               
                   
               
               
                 Confusion matrix for control vs PCA in Urine. 
               
             
          
           
               
                   
                 Predicted 
                   
               
             
          
           
               
                   
                 Control 
                 PCA 
                 error 
               
               
                   
                   
               
             
          
           
               
                   
                 Actual 
                 Control 
                 33 
                 20 
                 0.38 
               
               
                   
                   
                 PCA 
                 5 
                 9 
                 0.36 
               
               
                   
                   
               
               
                   
                 OOB Error = 37% 
               
             
          
         
       
     
     Based on the OOB Error rate of 37%, the Random Forest model that was created could be used to predict whether a subject has prostate cancer (PCA), compared to being cancer-free, with about 63% accuracy from analysis of the levels of biomarkers in urine from the subject. 
     The importance plot is shown in  FIG. 3 . The important metabolites for this classification are listed in Table 18. 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 18 
               
             
             
               
                   
               
               
                 Most important urine biomarker metabolites to distinguish Control 
               
               
                 from PCA. 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 (2-aminoethyl)phosphonate 
                 35 
               
               
                   
                 Metabolite - 2051 
                 35 
               
               
                   
                 Metabolite - 3805 
                 35 
               
               
                   
                 Guanidineacetic acid 
                 35 
               
               
                   
                 catechol 
                 35 
               
               
                   
                 N-acetyl-L-valine 
                 35 
               
               
                   
                 DL-beta-hydroxyphenylethylamine 
                 35 
               
               
                   
                 N-acetyl-D-glucosamine 
                 50 
               
               
                   
                 Metabolite - 1974 
                 35 
               
               
                   
                 Metabolite - 4636 
                 50 
               
               
                   
                 Metabolite - 2811 
                 35 
               
               
                   
                 Metabolite - 3176 
                 35 
               
               
                   
                 Metabolite - 1979 
                 35 
               
               
                   
                 histamine 
                 35 
               
               
                   
                 alpha-L-sorbopyranose 
                 50 
               
               
                   
                 xylitol 
                 50 
               
               
                   
                 Metabolite - 4504 
                 50 
               
               
                   
                 Metabolite - 2285 
                 35 
               
               
                   
                 3-methoxy-4-hydroxyphenylacetate 
                 50 
               
               
                   
                 Metabolite - 2181 
                 35 
               
               
                   
                 Metabolite - 1455 
                 35 
               
               
                   
                 adenosine 
                 35 
               
               
                   
                 Isobar 6: includes valine &amp; betaine 
                 35 
               
               
                   
                 Metabolite - 3169 
                 35 
               
               
                   
                 Metabolite - 3470 
                 35 
               
               
                   
                 Metabolite - 4502 
                 50 
               
               
                   
                 Metabolite - 2746 
                 35 
               
               
                   
                 Metabolite - 4503 
                 50 
               
               
                   
                 Metabolite - 3476 
                 35 
               
               
                   
                 Metabolite - 3443 
                 35 
               
               
                   
                   
               
             
          
         
       
     
     Random Forest Analysis was also carried out on the biomarkers identified in Example 4 from urine samples to classify them as lower grade prostate cancer (Gleason score major 3) or higher grade prostate cancer (Gleason score major&gt;=4). In this analysis resulted in 61% correct classification of the two cancer grades. The lower grade and the higher grade prostate cancers were correctly classified 58% and 71% respectively (Table 19). 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 19 
               
             
             
               
                   
               
               
                 Confusion matrix comparing urine from subjects with lower grade 
               
               
                 prostate cancer and higher grade prostate cancer. 
               
             
          
           
               
                   
                 Predicted 
                   
               
               
                   
                 Grade 
               
             
          
           
               
                   
                 Low 
                 High 
                 error 
               
               
                   
                   
               
             
          
           
               
                   
                 Actual 
                 Low 
                 25 
                 18 
                 0.42 
               
               
                   
                 Grade 
                 High 
                 4 
                 10 
                 0.29 
               
               
                   
                   
               
               
                   
                 OOB Error = 39% 
               
             
          
         
       
     
     Based on the OOB Error rate of 39%, the Random Forest model that was created could be used to predict whether a subject has a lower grade prostate cancer or a higher grade prostate cancer with about 61% accuracy from analysis of the levels of biomarkers in urine from the subject. 
     The importance plot is shown in  FIG. 4 . The important metabolites for this classification are listed in Table 20. 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 20 
               
             
             
               
                   
               
               
                 Most important urine biomarker metabolites to distinguish subjects 
               
               
                 with lower grade prostate cancer and higher grade prostate cancer. 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 Metabolite - 3805 
                 35 
               
               
                   
                 Histamine 
                 35 
               
               
                   
                 Metabolite - 1455 
                 35 
               
               
                   
                 Catechol 
                 35 
               
               
                   
                 xylitol 
                 50 
               
               
                   
                 Metabolite - 4636 
                 50 
               
               
                   
                 Metabolite - 3691 
                 35 
               
               
                   
                 Adenosine 
                 35 
               
               
                   
                 Glycine 
                 50 
               
               
                   
                 Metabolite - 3661 
                 35 
               
               
                   
                 Metabolite - 3955 
                 35 
               
               
                   
                 Methionine 
                 35 
               
               
                   
                 Isobar 6 includes valine, betaine 
                 35 
               
               
                   
                 guanidineacetic acid 
                 35 
               
               
                   
                 Metabolite - 3817 
                 35 
               
               
                   
                 N-acetyl-D-glucosamine 
                 50 
               
               
                   
                 Metabolite - 3806 
                 35 
               
               
                   
                 Metabolite - 2277 
                 35 
               
               
                   
                 3-methoxy-4-hydroxyphenylacetate 
                 50 
               
               
                   
                 Metabolite - 4502 
                 50 
               
               
                   
                 Metabolite - 4519 
                 50 
               
               
                   
                 Guanine 
                 50 
               
               
                   
                 Metabolite - 2181 
                 35 
               
               
                   
                 Alpha-L-sorbopyranose 
                 50 
               
               
                   
                 Metabolite - 2270 
                 35 
               
               
                   
                 Metabolite - 1498 
                 35 
               
               
                   
                 Metabolite - 3443 
                 35 
               
               
                   
                 tryptophan 
                 35 
               
               
                   
                 Metabolite - 2051 
                 35 
               
               
                   
                 gamma-L-glutamy-L-tyrosine 
                 35 
               
               
                   
                   
               
             
          
         
       
     
     Example 7 
     Random Forest Analysis for the Classification of Plasma Samples from Control Subjects, Subjects with Lower Grade PCA and Subjects with Higher Grade PCA 
     Random Forest Analysis was carried out on data obtained in Example 3 from plasma samples to classify them as Non-cancer (Control) or Prostate cancer. The control samples were plasma obtained from subjects with a Gleason score (major) of 0 or from prostate cancer (PCA) subjects with a Gleason score (major) 3. The analysis resulted in 65% correct classification of the plasma sample types. The control subjects were correctly classified 68% of the time while the subjects with prostate cancer (PCA) were correctly classified 60% of the time (Table 21). 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 21 
               
             
             
               
                   
               
               
                 Confusion matrix for Control vs Lower Grade PCA in Plasma. 
               
             
          
           
               
                   
                 Predicted 
                   
               
             
          
           
               
                   
                 Control 
                 PCA 
                 error 
               
               
                   
                   
               
             
          
           
               
                   
                 Actual 
                 Control 
                 36 
                 17 
                 0.32 
               
               
                   
                   
                 PCA 
                 17 
                 26 
                 0.40 
               
               
                   
                   
               
               
                   
                 OOB Error = 35% 
               
             
          
         
       
     
     Based on the OOB Error rate of 35%, the Random Forest model that was created could be used to predict whether a subject has a lower grade prostate cancer or does not have prostate cancer with about 65% accuracy from analysis of the levels of biomarkers in plasma from the subject. 
     The importance plot is shown in  FIG. 5 . The important metabolites for this classification are listed in Table 22. 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 22 
               
             
             
               
                   
               
               
                 Most important plasma biomarker metabolites to distinguish Control 
               
               
                 from Lower Grade PCA. 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 Metabolite - 1185 
                 35 
               
               
                   
                 5-oxoproline 
                 50 
               
               
                   
                 IHWESASLLR 
                 35 
               
               
                   
                 Metabolite - 3765 
                 35 
               
               
                   
                 Metabolite - 2753 
                 35 
               
               
                   
                 Hydroxyproline form of bradykinin 
                 35 
               
               
                   
                 D-alany-D-alanine 
                 35 
               
               
                   
                 Metabolite - 5437 
                 50 
               
               
                   
                 Metabolite - 2256 
                 35 
               
               
                   
                 Metabolite - 5366 
                 50 
               
               
                   
                 Metabolite - 4611 
                 50 
               
               
                   
                 Alpha keto glutarate 
                 35 
               
               
                   
                 Metabolite - 3167 
                 35 
               
               
                   
                 Alpha-tocopherol 
                 50 
               
               
                   
                 Metabolite - 3377 
                 35 
               
               
                   
                 Metabolite - 1127 
                 35 
               
               
                   
                 Iminodiacetic acid 
                 50 
               
               
                   
                 Trans-4-hydroxyproline 
                 50 
               
               
                   
                 Metabolite - 2111 
                 35 
               
               
                   
                 Metabolite - 2853 
                 35 
               
               
                   
                 Metabolite - 2185 
                 35 
               
               
                   
                 Metabolite - 3030 
                 50 
               
               
                   
                 Metabolite - 3017 
                 50 
               
               
                   
                 Metabolite - 1083 
                 35 
               
               
                   
                 N-acetyl-L-valine 
                 35 
               
               
                   
                 Metabolite - 1597 
                 35 
               
               
                   
                 Creatinine 
                 35 
               
               
                   
                 Isobar 36 includes D-sorbitol-6-phosphate, 
                 35 
               
               
                   
                 mannitol-1-phosphate 
               
               
                   
                 Metabolite - 2914 
                 50 
               
               
                   
                 Pyridoxal-phosphate 
                 35 
               
               
                   
                   
               
             
          
         
       
     
     Random Forest Analysis was also carried out on the biomarkers from plasma samples in Example 3 to classify them as control (Gleason score major 0) or higher grade prostate cancer (Gleason score major&gt;=4, PCA). In this analysis resulted in 73% correct classification of the plasma sample types. The control and the higher grade prostate cancers were correctly classified 58% and 71% respectively (Table 23). 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 23 
               
             
             
               
                   
               
               
                 Confusion matrix comparing plasma from subjects without prostate 
               
               
                 cancer (Control) and with higher grade prostate cancer (High PCA). 
               
             
          
           
               
                   
                 Predicted 
                   
               
             
          
           
               
                   
                   
                 High 
                   
               
               
                   
                 Control 
                 PCA 
                 error 
               
               
                   
                   
               
             
          
           
               
                   
                 Actual 
                 Control 
                 36 
                 17 
                 0.32 
               
               
                   
                   
                 High PCA 
                 2 
                 13 
                 0.07 
               
               
                   
                   
               
               
                   
                 OOB Error = 27% 
               
             
          
         
       
     
     Based on the OOB Error rate of 27%, the Random Forest model that was created could be used to predict whether a subject has a higher grade prostate cancer or does not have prostate cancer with about 63% accuracy from analysis of the levels of biomarkers in plasma from the subject. 
     The importance plot is shown in  FIG. 6 . The important biomarker metabolites for this classification are listed in Table 24. 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 24 
               
             
             
               
                   
               
               
                 Most important plasma biomarker metabolites to distinguish subjects 
               
               
                 without prostate cancer from those with higher grade prostate cancer. 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 Metabolite - 1185 
                 35 
               
               
                   
                 Metabolite - 3377 
                 35 
               
               
                   
                 Metabolite - 2329 
                 35 
               
               
                   
                 Metabolite - 3603 
                 35 
               
               
                   
                 Metabolite - 1127 
                 35 
               
               
                   
                 Metabolite - 3305 
                 35 
               
               
                   
                 Metabolite - 2389 
                 35 
               
               
                   
                 Metabolite - 3088 
                 50 
               
               
                   
                 Trans-4-hydroxyproline 
                 50 
               
               
                   
                 Metabolite - 1104 
                 35 
               
               
                   
                 Isobar 17 includes arginine, N-alpha-acetyl- 
                 35 
               
               
                   
                 ornithine 
               
               
                   
                 Metabolite - 4769 
                 50 
               
               
                   
                 Metabolite - 2141 
                 35 
               
               
                   
                 Metabolite - 3030 
                 50 
               
               
                   
                 Metabolite - 2867 
                 35 
               
               
                   
                 Metabolite - 3707 
                 35 
               
               
                   
                 Metabolite - 3098 
                 50 
               
               
                   
                 Palmitoleic acid 
                 50 
               
               
                   
                 Metabolite - 2711 
                 35 
               
               
                   
                 Tetradecanoic acid 
                 50 
               
               
                   
                 Metabolite - 2287 
                 35 
               
               
                   
                 Metabolite - 2407 
                 35 
               
               
                   
                 DL-indole-3-lactic acid 
                 50 
               
               
                   
                 Metabolite - 1286 
                 35 
               
               
                   
                 Heptadecanoic acid 
                 50 
               
               
                   
                 Metabolite - 3033 
                 50 
               
               
                   
                 5-oxoproline 
                 50 
               
               
                   
                 Metabolite - 3576 
                 35 
               
               
                   
                 Tartaric acid 
                 35 
               
               
                   
                 Metabolite - 1831 possible Cl adduct of 
                 35 
               
               
                   
                 citrulline 
               
               
                   
                   
               
             
          
         
       
     
     Random Forest Analysis was also carried out on the biomarkers from plasma samples to classify them as lower grade prostate cancer (Gleason score major 3) or higher grade prostate cancer (Gleason score major&gt;=4). This analysis resulted in 67% correct classification of the two cancer grades. The lower grade and the higher grade prostate cancers were correctly classified 65% and 71% respectively (Table 25). 
     
       
         
               
             
               
               
               
             
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 25 
               
             
             
               
                   
               
               
                 Confusion matrix classifying plasma from subjects with lower grade 
               
               
                 prostate cancer and higher grade prostate cancer. 
               
             
          
           
               
                   
                 Predicted 
                   
               
               
                   
                 Grade 
               
             
          
           
               
                   
                 Low 
                 High 
                 error 
               
               
                   
                   
               
             
          
           
               
                   
                 Actual 
                 Low 
                 28 
                 15 
                 0.35 
               
               
                   
                 Grade 
                 High 
                 4 
                 10 
                 0.29 
               
               
                   
                   
               
               
                   
                 OOB Error = 33% 
               
             
          
         
       
     
     Based on the OOB Error rate of 33%, the Random Forest model that was created could be used to predict whether a subject has a lower grade prostate cancer or a higher grade prostate cancer with about 67% accuracy from analysis of the levels of biomarkers in plasma from the subject. 
     The importance plot is shown in  FIG. 7 . The important metabolites for this classification are listed in Table 26. 
     
       
         
               
             
               
               
               
             
           
               
                 TABLE 26 
               
             
             
               
                   
               
               
                 Most important plasma biomarker metabolites to distinguish subjects 
               
               
                 with lower grade prostate cancer and higher grade prostate cancer. 
               
             
          
           
               
                   
                 Metabolite 
                 Library 
               
               
                   
                   
               
               
                   
                 Metabolite - 2329 
                 35 
               
               
                   
                 Heptadecanoic acid 
                 50 
               
               
                   
                 Metabolite - 3088 
                 50 
               
               
                   
                 Metabolite - 3322 
                 35 
               
               
                   
                 Palmitoleic acid 
                 50 
               
               
                   
                 Isobar 6 includes valine and betaine 
                 35 
               
               
                   
                 Tetradecanoic acid 
                 50 
               
               
                   
                 Pyridoxal-phosphate 
                 35 
               
               
                   
                 4-methyl-2-oxopentanoate 
                 50 
               
               
                   
                 Metabolite - 3534 
                 35 
               
               
                   
                 Metabolite - 2711 
                 35 
               
               
                   
                 Isobar 17 includes arginine, N-alpha-acetyl- 
                 35 
               
               
                   
                 ornithine. 
               
               
                   
                 Octadecanoic acid 
                 50 
               
               
                   
                 Caffeine 
                 35 
               
               
                   
                 Metabolite - 2389 
                 35 
               
               
                   
                 Metabolite - 3377 
                 35 
               
               
                   
                 Metabolite - 3305 
                 35 
               
               
                   
                 Leucine 
                 50 
               
               
                   
                 Metabolite - 2407 
                 35 
               
               
                   
                 Metabolite - 3900 
                 35 
               
               
                   
                 Metabolite - 3992 possible Cl adduct of formate 
                 35 
               
               
                   
                 dimmer 
               
               
                   
                 Metabolite - 3089 
                 50 
               
               
                   
                 Trans-4-hydroxypyruvate 
                 50 
               
               
                   
                 Metabolite - 5437 
                 50 
               
               
                   
                 N-hexadecanoic acid 
                 50 
               
               
                   
                 Paraxanthine 
                 35 
               
               
                   
                 Metabolite - 3603 
                 35 
               
               
                   
                 M2130 
                 35 
               
               
                   
                 Oleic acid 
                 50 
               
               
                   
                 Metabolite - 1286 
                 35 
               
               
                   
                   
               
             
          
         
       
     
     Example 8 
     Analytical Characterization of Unnamed Biomarkers Compounds 
     Table 27 below includes analytical characteristics of each of the isobars and the unnamed metabolites listed in Tables 1-26 above. The table includes, for each listed Isobar and Metabolite, the retention time (RT), retention index (RI), mass, quant mass, and polarity obtained using the analytical methods described above. “Mass” refers to the mass of the C12 isotope of the parent ion used in quantification of the compound. The values for “Quant Mass” give an indication of the analytical method used for quantification: “Y” indicates GC-MS and “1” indicates LC-MS. “Polarity” indicates the polarity of the quantitative ion as being either positive (+) or negative (−). 
     
       
         
               
             
               
               
               
               
               
               
             
               
               
               
               
               
               
             
           
               
                 TABLE 27 
               
             
             
               
                   
               
               
                 Analytical Characteristics of Isobars and Unnamed Metabolites. 
               
             
          
           
               
                 COMPOUND 
                 RT 
                 RI 
                 MASS 
                 QUANT_MASS 
                 Polarity 
               
               
                   
               
             
          
           
               
                 Isobar 1 includes mannose, 
                 1.45 
                 1481.0 
                 215 
                 1 
                 − 
               
               
                 fructose, glucose, galactose, 
               
               
                 alpha-L-sorbopyranose, Inositol, 
               
               
                 D-allose 
               
               
                 Isobar 13 includes 5-keto-D- 
                 1.40 
                 1530.0 
                 193.1 
                 1 
                 − 
               
               
                 gluconic acid, 2-keto-L-gulonic 
               
               
                 acid, D-glucuronic acid 
               
               
                 Isobar 17 includes arginine, N- 
                 1.49 
                 1620.0 
                 175.2 
                 1 
                 + 
               
               
                 alpha-acetyl-ornithine 
               
               
                 Isobar 18 includes D-fructose 1- 
                 1.33 
                 1475.0 
                 259.1 
                 1 
                 − 
               
               
                 phosphate, beta-D-fructose 6- 
               
               
                 phosphate 
               
               
                 Isobar 19 includes D-saccharic 
                 1.55 
                 1700.0 
                 209 
                 1 
                 − 
               
               
                 acid, 2-deoxy-D-galactose, 2- 
               
               
                 deoxy-D-glucose, L-fucose, L- 
               
               
                 rhamnose 
               
               
                 Isobar 2 includes 3-amino- 
                 1.60 
                 1671.0 
                 104.1 
                 1 
                 + 
               
               
                 isobutyrate, 2-amino-butyrate, 4- 
               
               
                 aminobutanoic acid, 
               
               
                 dimethylglycine, choline 
               
               
                 Isobar 20 includes fumaric acid, 
                 4.45 
                 4800.0 
                 160.9 
                 1 
                 − 
               
               
                 3-methyl-2-oxobutanoate 
               
               
                 Isobar 21 includes gamma- 
                 1.59 
                 1620.0 
                 263.1 
                 1 
                 + 
               
               
                 aminobutyryl-L-histidine, L- 
               
               
                 anserine 
               
               
                 Isobar 22 includes glutamic acid, 
                 1.55 
                 1635.0 
                 148 
                 1 
                 + 
               
               
                 O-acetyl-L-serine 
               
               
                 Isobar 24 includes L-arabitol, 
                 1.43 
                 1545.0 
                 153.1 
                 1 
                 + 
               
               
                 adonitol 
               
               
                 Isobar 25 includes L-gulono-1,4- 
                 1.67 
                 1615.0 
                 222.9 
                 1 
                 − 
               
               
                 lactone, glucono-gamma-lactone 
               
               
                 Isobar 27 includes L-kynurenine, 
                 8.23 
                 8470.0 
                 209.1 
                 1 
                 + 
               
               
                 alpha-2-diamino-gamma- 
               
               
                 oxobenzenebutanoic acid 
               
               
                 Isobar 29 includes R,S- 
                 2.17 
                 2095.0 
                 157.1 
                 1 
                 − 
               
               
                 hydroorotic acid, 5,6- 
               
               
                 dihydroorotic acid 
               
               
                 Isobar 3 includes inositol 1- 
                 1.45 
                 1467.0 
                 304.7 
                 1 
                 − 
               
               
                 phosphate, mannose 6- 
               
               
                 phosphate, glucose 6-phosphate, 
               
               
                 D-mannose 1-phosphate, alpha- 
               
               
                 D-glucose 1-phosphate, alpha-D- 
               
               
                 galactose 1 phosphate 
               
               
                 Isobar 30 includes maltotetraose, 
                 1.67 
                 1770.0 
                 710.8 
                 1 
                 − 
               
               
                 stachyose 
               
               
                 Isobar 31 includes maltotriose, 
                 1.64 
                 1752.0 
                 548.8 
                 1 
                 − 
               
               
                 melezitose 
               
               
                 Isobar 32 includes N-acetyl-D- 
                 1.57 
                 1685.0 
                 222 
                 1 
                 + 
               
               
                 glucosamine, N-acetyl-D- 
               
               
                 mannosamine 
               
               
                 Isobar 36 includes D-sorbitol 6- 
                 1.37 
                 1470.0 
                 261.1 
                 1 
                 − 
               
               
                 phosphate, mannitol-1-phosphate 
               
               
                 Isobar 38 includes N-acetyl-L- 
                 9.12 
                 9220.0 
                 192 
                 1 
                 + 
               
               
                 methionine, 5-hydroxy-1H-indole- 
               
               
                 3-acetic acid 
               
               
                 Isobar 4 includes Gluconic acid, 
                 1.52 
                 1587.0 
                 195 
                 1 
                 − 
               
               
                 DL-arabinose, D-ribose, L-xylose, 
               
               
                 DL-lyxose, D-xylulose 
               
               
                 Isobar 40 includes Maltotetraose, 
                 1.67 
                 2282.0 
                 710.8 
                 1 
                 − 
               
               
                 stachyose 
               
               
                 Isobar 5 includes asparagine, 
                 1.50 
                 1395.0 
                 133.1 
                 1 
                 + 
               
               
                 ornithine 
               
               
                 Isobar 6 includes valine, betaine 
                 2.13 
                 2160.0 
                 118.1 
                 1 
                 + 
               
               
                 Isobar 9 includes sucrose, beta- 
                 1.60 
                 1605.0 
                 386.9 
                 1 
                 − 
               
               
                 D-lactose, D-trehalose, D- 
               
               
                 cellobiose, D-Maltose, palatinose, 
               
               
                 melibiose, alpha-D-lactose 
               
               
                 Metabolite - 1069 - possible 
                 12.55 
                 14450.0 
                 367.2 
                 1 
                 − 
               
               
                 dehydroepiandrosterone sulfate 
               
               
                 Metabolite - 1070 
                 9.00 
                 9169.0 
                 378.3 
                 1 
                 + 
               
               
                 Metabolite - 1085 - possible 
                 15.82 
                 15964.0 
                 288.1 
                 1 
                 + 
               
               
                 isolobinine or 4-aminoestra- 
               
               
                 1,3,5(10)-triene-3,17beta-diol 
               
               
                 Metabolite - 1086 
                 4.56 
                 4811.0 
                 294.1 
                 1 
                 + 
               
               
                 Metabolite - 1088 
                 13.12 
                 14225.0 
                 369.1 
                 1 
                 − 
               
               
                 Metabolite - 1104 
                 2.43 
                 2410.0 
                 201 
                 1 
                 − 
               
               
                 Metabolite - 1110 
                 11.66 
                 11841.0 
                 269.1 
                 1 
                 − 
               
               
                 Metabolite - 1111 - possible 
                 2.69 
                 2700.0 
                 148.1 
                 1 
                 + 
               
               
                 methylnitronitrosoguanidine or 
               
               
                 ethyl thiocarbamoylacetate 
               
               
                 Metabolite - 1113 - possible 
                 4.91 
                 5290.0 
                 204.2 
                 1 
                 + 
               
               
                 acetylcarnitine 
               
               
                 Metabolite - 1114 
                 2.19 
                 2198.0 
                 104.1 
                 1 
                 + 
               
               
                 Metabolite - 1116 
                 4.20 
                 4780.0 
                 103.4 
                 1 
                 − 
               
               
                 Metabolite - 1121 
                 16.29 
                 16429.0 
                 303.3 
                 1 
                 + 
               
               
                 Metabolite - 1122 
                 4.45 
                 4701.0 
                 233.1 
                 1 
                 + 
               
               
                 Metabolite - 1126 
                 3.04 
                 3188.0 
                 175.1 
                 1 
                 + 
               
               
                 Metabolite - 1127 
                 12.18 
                 12369.0 
                 363.1 
                 1 
                 + 
               
               
                 Metabolite - 1129 
                 5.16 
                 5419.0 
                 260.1 
                 1 
                 + 
               
               
                 Metabolite - 1133-retired Na 
                 1.63 
                 1636.0 
                 315 
                 1 
                 + 
               
               
                 adduct of EDTA 
               
               
                 Metabolite - 1142-possible 5- 
                 8.54 
                 8739.0 
                 163 
                 1 
                 − 
               
               
                 hydroxypentanoate or beta- 
               
               
                 hydroxyisovaleric acid 
               
               
                 Metabolite - 1183 
                 8.56 
                 8765.0 
                 365.8 
                 1 
                 + 
               
               
                 Metabolite - 1185 
                 8.70 
                 9150.0 
                 506.8 
                 1 
                 + 
               
               
                 Metabolite - 1186 
                 8.83 
                 9000.0 
                 529.6 
                 1 
                 + 
               
               
                 Metabolite - 1187 
                 8.80 
                 9017.0 
                 559.9 
                 1 
                 + 
               
               
                 Metabolite - 1188 
                 8.83 
                 9017.0 
                 619.9 
                 1 
                 + 
               
               
                 Metabolite - 1203 - possible 
                 9.11 
                 9288.0 
                 510.2 
                 1 
                 + 
               
               
                 HXGXA 
               
               
                 Metabolite - 1208 
                 15.33 
                 15494.0 
                 319.4 
                 1 
                 − 
               
               
                 Metabolite - 1211 - possible 
                 9.90 
                 9800.0 
                 606.5 
                 1 
                 + 
               
               
                 IHWESASLLR 
               
               
                 Metabolite - 1215 
                 8.96 
                 9390.0 
                 550.1 
                 1 
                 + 
               
               
                 Metabolite - 1216 
                 1.60 
                 1631.4 
                 343.9 
                 1 
                 − 
               
               
                 Metabolite - 1220 
                 15.24 
                 15402.5 
                 319.2 
                 1 
                 + 
               
               
                 Metabolite - 1244 
                 15.28 
                 15436.8 
                 343.4 
                 1 
                 − 
               
               
                 Metabolite - 1248 - possible 
                 8.06 
                 8275.4 
                 302.3 
                 1 
                 + 
               
               
                 avermectin aglycone 
               
               
                 Metabolite - 1283 
                 9.04 
                 9244.5 
                 434.8 
                 1 
                 + 
               
               
                 Metabolite - 1286 
                 14.41 
                 14579.8 
                 229 
                 1 
                 + 
               
               
                 Metabolite - 1288 
                 2.11 
                 2120.5 
                 302 
                 1 
                 − 
               
               
                 Metabolite - 1289 
                 8.96 
                 9139.7 
                 338.4 
                 1 
                 + 
               
               
                 Metabolite - 1303 
                 9.01 
                 9178.0 
                 527.8 
                 1 
                 + 
               
               
                 Metabolite - 1323-possible p- 
                 9.31 
                 10000.0 
                 187 
                 1 
                 − 
               
               
                 cresol sulfate 
               
               
                 Metabolite - 1327 - possible 
                 13.22 
                 13300.0 
                 585.4 
                 1 
                 + 
               
               
                 bilirubin 
               
               
                 Metabolite - 1329 
                 2.69 
                 2791.0 
                 210.1 
                 1 
                 + 
               
               
                 Metabolite - 1330 
                 10.67 
                 11097.7 
                 436.3 
                 1 
                 + 
               
               
                 Metabolite - 1333 
                 3.05 
                 3794.0 
                 321.9 
                 1 
                 + 
               
               
                 Metabolite - 1335 
                 8.74 
                 9162.2 
                 367.2 
                 1 
                 + 
               
               
                 Metabolite - 1338 
                 10.76 
                 11193.0 
                 241.1 
                 1 
                 − 
               
               
                 Metabolite - 1342 - possible 
                 9.04 
                 9459.4 
                 265.2 
                 1 
                 + 
               
               
                 phenylacetylglutamine or formyl- 
               
               
                 N-acetyl-5-methoxykynurenamine 
               
               
                 Metabolite - 1349 
                 3.50 
                 3876.0 
                 323.9 
                 1 
                 + 
               
               
                 Metabolite - 1351 
                 1.77 
                 1936.5 
                 177.9 
                 1 
                 + 
               
               
                 Metabolite - 1364 
                 10.35 
                 10765.1 
                 397.2 
                 1 
                 + 
               
               
                 Metabolite - 1368 
                 8.18 
                 8607.4 
                 184.1 
                 1 
                 + 
               
               
                 Metabolite - 1383 - possible 
                 8.66 
                 9077.9 
                 370.1 
                 1 
                 − 
               
               
                 salicyluric glucuronide 
               
               
                 Metabolite - 1389 - possible 
                 13.62 
                 14111.3 
                 425.3 
                 1 
                 − 
               
               
                 glucuronide form of X-1359 
               
               
                 Metabolite - 1392 
                 10.90 
                 11350.3 
                 415.2 
                 1 
                 + 
               
               
                 Metabolite - 1394 - possible 
                 12.28 
                 12752.0 
                 423.2 
                 1 
                 + 
               
               
                 Losartan 
               
               
                 Metabolite - 1455 
                 2.38 
                 2350.0 
                 131.1 
                 1 
                 + 
               
               
                 Metabolite - 1457 
                 1.59 
                 1675.0 
                 188.2 
                 1 
                 + 
               
               
                 Metabolite - 1465 
                 3.45 
                 3600.0 
                 162.1 
                 1 
                 + 
               
               
                 Metabolite - 1496 
                 1.53 
                 1562.0 
                 133 
                 1 
                 − 
               
               
                 Metabolite - 1497 
                 13.87 
                 14031.5 
                 332.2 
                 1 
                 + 
               
               
                 Metabolite - 1498 
                 1.56 
                 1650.0 
                 143.1 
                 1 
                 − 
               
               
                 Metabolite - 1573 
                 1.63 
                 1669.0 
                 170.9 
                 1 
                 − 
               
               
                 Metabolite - 1575 
                 2.25 
                 2243.5 
                 219.1 
                 1 
                 + 
               
               
                 Metabolite - 1576 
                 2.51 
                 2530.0 
                 247.1 
                 1 
                 + 
               
               
                 Metabolite - 1593 
                 2.67 
                 2690.0 
                 395.9 
                 1 
                 − 
               
               
                 Metabolite - 1594 
                 3.15 
                 3325.0 
                 263.1 
                 1 
                 + 
               
               
                 Metabolite - 1595 - possible 
                 3.14 
                 3400.0 
                 290.1 
                 1 
                 + 
               
               
                 glutathione metabolite 
               
               
                 Metabolite - 1596 
                 3.66 
                 3902.0 
                 185 
                 1 
                 − 
               
               
                 Metabolite - 1597 
                 3.66 
                 4100.0 
                 265.9 
                 1 
                 + 
               
               
                 Metabolite - 1608 
                 8.08 
                 8253.0 
                 348.1 
                 1 
                 − 
               
               
                 Metabolite - 1609 
                 8.31 
                 8529.0 
                 378 
                 1 
                 + 
               
               
                 Metabolite - 1616 
                 12.73 
                 12910.3 
                 331.2 
                 1 
                 + 
               
               
                 Metabolite - 1653 
                 16.84 
                 16977.0 
                 454.3 
                 1 
                 + 
               
               
                 Metabolite - 1655 
                 1.31 
                 1374.0 
                 107 
                 1 
                 + 
               
               
                 Metabolite - 1656 
                 1.46 
                 1509.0 
                 154.9 
                 1 
                 − 
               
               
                 Metabolite - 1679 
                 8.52 
                 8705.8 
                 283.1 
                 1 
                 − 
               
               
                 Metabolite - 1680 
                 8.50 
                 8681.0 
                 851.1 
                 1 
                 + 
               
               
                 Metabolite - 1682 
                 8.78 
                 8961.0 
                 339.1 
                 1 
                 − 
               
               
                 Metabolite - 1713 
                 2.73 
                 3050.0 
                 174 
                 1 
                 − 
               
               
                 Metabolite - 1718 
                 8.43 
                 8390.0 
                 457.9 
                 1 
                 + 
               
               
                 Metabolite - 1817 
                 1.37 
                 1552.3 
                 252 
                 1 
                 + 
               
               
                 Metabolite - 1819 
                 1.36 
                 1539.6 
                 244.8 
                 1 
                 − 
               
               
                 Metabolite - 1829 
                 1.43 
                 1600.0 
                 135 
                 1 
                 − 
               
               
                 Metabolite - 1831 - possible Cl 
                 1.46 
                 1638.7 
                 209.9 
                 1 
                 − 
               
               
                 adduct of citrulline 
               
               
                 Metabolite - 1834 
                 1.64 
                 1960.0 
                 104 
                 1 
                 − 
               
               
                 Metabolite - 1835 
                 1.86 
                 1999.3 
                 152.1 
                 1 
                 − 
               
               
                 Metabolite - 1836 
                 2.10 
                 2215.5 
                 205.9 
                 1 
                 − 
               
               
                 Metabolite - 1911 
                 11.42 
                 11799.6 
                 464.1 
                 1 
                 + 
               
               
                 Metabolite - 1914 
                 10.35 
                 10719.8 
                 239.1 
                 1 
                 + 
               
               
                 Metabolite - 1915 
                 14.37 
                 14798.6 
                 507.2 
                 1 
                 − 
               
               
                 Metabolite - 1963 
                 13.15 
                 13550.8 
                 464.1 
                 1 
                 + 
               
               
                 Metabolite - 1970 
                 12.88 
                 13271.2 
                 852.9 
                 1 
                 + 
               
               
                 Metabolite - 1974 
                 5.93 
                 6300.0 
                 160.2 
                 1 
                 + 
               
               
                 Metabolite - 1975 
                 5.95 
                 6093.0 
                 344 
                 1 
                 + 
               
               
                 Metabolite - 1977 
                 3.56 
                 4060.0 
                 260.9 
                 1 
                 + 
               
               
                 Metabolite - 1979 - Cl adduct of 
                 1.52 
                 1690.3 
                 199 
                 1 
                 − 
               
               
                 isobar 19 
               
               
                 Metabolite - 1980 
                 13.20 
                 13250.0 
                 391.1 
                 1 
                 + 
               
               
                 Metabolite - 1981 
                 7.94 
                 8150.0 
                 158.1 
                 1 
                 + 
               
               
                 Metabolite - 1988 
                 11.14 
                 11515.0 
                 190.1 
                 1 
                 + 
               
               
                 Metabolite - 2005 
                 8.62 
                 9048.0 
                 232.1 
                 1 
                 + 
               
               
                 Metabolite - 2027 
                 1.56 
                 1729.3 
                 184.1 
                 1 
                 + 
               
               
                 Metabolite - 2036 
                 14.30 
                 14300.0 
                 616.3 
                 1 
                 + 
               
               
                 Metabolite - 2041 
                 13.84 
                 14198.1 
                 246.3 
                 1 
                 + 
               
               
                 Metabolite - 2051 
                 1.45 
                 1634.0 
                 309 
                 1 
                 + 
               
               
                 Metabolite - 2053 
                 1.35 
                 1482.3 
                 324.9 
                 1 
                 − 
               
               
                 Metabolite - 2055 
                 1.37 
                 1502.0 
                 269.9 
                 1 
                 + 
               
               
                 Metabolite - 2056 
                 1.37 
                 1499.0 
                 165.1 
                 1 
                 − 
               
               
                 Metabolite - 2064 
                 8.00 
                 8312.0 
                 193.2 
                 1 
                 + 
               
               
                 Metabolite - 2072 
                 1.57 
                 1736.1 
                 273.7 
                 1 
                 − 
               
               
                 Metabolite - 2074 
                 2.24 
                 2380.9 
                 280.1 
                 1 
                 + 
               
               
                 Metabolite - 2075 
                 2.71 
                 2728.0 
                 134.1 
                 1 
                 + 
               
               
                 Metabolite - 2099 
                 7.82 
                 8135.9 
                 469.2 
                 1 
                 + 
               
               
                 Metabolite - 2100 
                 1.33 
                 1532.9 
                 499 
                 1 
                 + 
               
               
                 Metabolite - 2105 
                 8.15 
                 8442.0 
                 433.6 
                 1 
                 + 
               
               
                 Metabolite - 2108 
                 8.76 
                 8800.0 
                 277.1 
                 1 
                 + 
               
               
                 Metabolite - 2109 
                 8.99 
                 9266.0 
                 321.1 
                 1 
                 + 
               
               
                 Metabolite - 2111 
                 9.19 
                 9442.3 
                 365.1 
                 1 
                 + 
               
               
                 Metabolite - 2118 
                 13.10 
                 13367.8 
                 547.1 
                 1 
                 + 
               
               
                 Metabolite - 2121 
                 14.18 
                 14467.4 
                 561.2 
                 1 
                 + 
               
               
                 Metabolite - 2129 
                 15.83 
                 16363.2 
                 526.3 
                 1 
                 + 
               
               
                 Metabolite - 2130 
                 16.28 
                 16625.5 
                 792.4 
                 1 
                 + 
               
               
                 Metabolite - 2139 
                 8.09 
                 8500.0 
                 218.1 
                 1 
                 + 
               
               
                 Metabolite - 2141 
                 9.39 
                 9605.0 
                 409.1 
                 1 
                 + 
               
               
                 Metabolite - 2143 
                 10.11 
                 10327.0 
                 585.1 
                 1 
                 + 
               
               
                 Metabolite - 2150 
                 13.27 
                 13616.5 
                 466.1 
                 1 
                 + 
               
               
                 Metabolite - 2174 
                 2.50 
                 2569.0 
                 250.1 
                 1 
                 + 
               
               
                 Metabolite - 2175 
                 3.84 
                 4148.4 
                 144 
                 1 
                 + 
               
               
                 Metabolite - 2180 
                 8.32 
                 8663.0 
                 490 
                 1 
                 + 
               
               
                 Metabolite - 2181 
                 8.37 
                 8715.5 
                 298 
                 1 
                 + 
               
               
                 Metabolite - 2185 
                 9.22 
                 9499.4 
                 246.2 
                 1 
                 + 
               
               
                 Metabolite - 2194 
                 13.65 
                 13961.3 
                 544.2 
                 1 
                 + 
               
               
                 Metabolite - 2198 
                 13.97 
                 14284.8 
                 530.1 
                 1 
                 + 
               
               
                 Metabolite - 2212 
                 15.96 
                 16271.0 
                 478.2 
                 1 
                 + 
               
               
                 Metabolite - 2232 
                 2.26 
                 2318.0 
                 754.8 
                 1 
                 − 
               
               
                 Metabolite - 2237 
                 10.14 
                 10039.0 
                 453.1 
                 1 
                 + 
               
               
                 Metabolite - 2242 
                 11.61 
                 11926.0 
                 254.3 
                 1 
                 + 
               
               
                 Metabolite - 2249 
                 14.21 
                 14570.9 
                 267.2 
                 1 
                 − 
               
               
                 Metabolite - 2250 
                 14.26 
                 14668.4 
                 286.3 
                 1 
                 + 
               
               
                 Metabolite - 2254 
                 1.53 
                 1687.6 
                 217.2 
                 1 
                 + 
               
               
                 Metabolite - 2255 - 
                 9.08 
                 9394.0 
                 539.1 
                 1 
                 + 
               
               
                 hydroxyproline form of bradykinin 
               
               
                 Metabolite - 2256 
                 9.93 
                 9867.0 
                 460.8 
                 1 
                 + 
               
               
                 Metabolite - 2259 
                 11.25 
                 11586.0 
                 383.2 
                 1 
                 − 
               
               
                 Metabolite - 2269 
                 10.36 
                 10727.0 
                 255.1 
                 1 
                 − 
               
               
                 Metabolite - 2271 
                 12.95 
                 13348.8 
                 413.2 
                 1 
                 − 
               
               
                 Metabolite - 2272 
                 7.96 
                 8377.0 
                 189.1 
                 1 
                 − 
               
               
                 Metabolite - 2277 
                 10.07 
                 10457.0 
                 201.1 
                 1 
                 − 
               
               
                 Metabolite - 2279 
                 12.38 
                 12781.0 
                 490.1 
                 1 
                 + 
               
               
                 Metabolite - 2281 
                 13.93 
                 14325.1 
                 505.2 
                 1 
                 − 
               
               
                 Metabolite - 2285 
                 2.00 
                 2146.0 
                 699.6 
                 1 
                 − 
               
               
                 Metabolite - 2287 
                 12.95 
                 13335.6 
                 502.8 
                 1 
                 + 
               
               
                 Metabolite - 2292 
                 2.40 
                 2900.0 
                 343.9 
                 1 
                 − 
               
               
                 Metabolite - 2293 - possible O- 
                 8.86 
                 9084.0 
                 440.1 
                 1 
                 + 
               
               
                 desmethylvenlafaxine 
               
               
                 glucuronide 
               
               
                 Metabolite - 2313 
                 1.56 
                 1685.6 
                 352.9 
                 1 
                 − 
               
               
                 Metabolite - 2316 
                 8.82 
                 9163.6 
                 100.1 
                 1 
                 + 
               
               
                 Metabolite - 2319 
                 12.24 
                 12626.0 
                 367.2 
                 1 
                 − 
               
               
                 Metabolite - 2323 
                 7.55 
                 7796.0 
                 188.9 
                 1 
                 − 
               
               
                 Metabolite - 2329 
                 11.76 
                 12177.6 
                 541.2 
                 1 
                 − 
               
               
                 Metabolite - 2347 
                 13.65 
                 14091.0 
                 450.1 
                 1 
                 + 
               
               
                 Metabolite - 2348 
                 13.91 
                 14293.5 
                 448.3 
                 1 
                 + 
               
               
                 Metabolite - 2366 
                 8.47 
                 8870.2 
                 271 
                 1 
                 + 
               
               
                 Metabolite - 2368 
                 9.27 
                 9615.5 
                 573.2 
                 1 
                 − 
               
               
                 Metabolite - 2370 
                 16.13 
                 16561.2 
                 476.4 
                 1 
                 − 
               
               
                 Metabolite - 2386 
                 11.94 
                 12320.3 
                 539.2 
                 1 
                 − 
               
               
                 Metabolite - 2387 
                 8.55 
                 9050.0 
                 182.1 
                 1 
                 − 
               
               
                 Metabolite - 2388 
                 16.16 
                 16900.0 
                 259.1 
                 1 
                 − 
               
               
                 Metabolite - 2389 
                 1.49 
                 1641.5 
                 314.9 
                 1 
                 − 
               
               
                 Metabolite - 2390 
                 6.09 
                 6410.0 
                 517.4 
                 1 
                 + 
               
               
                 Metabolite - 2391 
                 10.14 
                 10485.7 
                 159.1 
                 1 
                 + 
               
               
                 Metabolite - 2392 
                 13.08 
                 13460.4 
                 379 
                 1 
                 − 
               
               
                 Metabolite - 2406 
                 14.69 
                 15063.0 
                 274.4 
                 1 
                 + 
               
               
                 Metabolite - 2407 
                 15.72 
                 16127.6 
                 637.3 
                 1 
                 + 
               
               
                 Metabolite - 2466 
                 9.19 
                 8760.0 
                 624.8 
                 1 
                 + 
               
               
                 Metabolite - 2486 
                 1.52 
                 1667.0 
                 635.7 
                 1 
                 − 
               
               
                 Metabolite - 2506 
                 14.05 
                 14437.5 
                 624.4 
                 1 
                 − 
               
               
                 Metabolite - 2507 
                 14.44 
                 14843.0 
                 481.4 
                 1 
                 − 
               
               
                 Metabolite - 2546 
                 1.63 
                 1747.3 
                 129.1 
                 1 
                 + 
               
               
                 Metabolite - 2548 - possible Cl 
                 5.97 
                 6430.0 
                 202.9 
                 1 
                 − 
               
               
                 adduct of uric acid 
               
               
                 Metabolite - 2550 - possible 
                 11.09 
                 11490.0 
                 411.1 
                 1 
                 + 
               
               
                 Riluzole glucuronide 
               
               
                 Metabolite - 2557 - possible 
                 11.79 
                 11968.1 
                 354.2 
                 1 
                 + 
               
               
                 Pantoprazole metabolite 
               
               
                 Metabolite - 2558 - possible N1- 
                 8.14 
                 8800.0 
                 153.1 
                 1 
                 + 
               
               
                 methyl-2-pyridone-5-carboxamide 
               
               
                 and others 
               
               
                 Metabolite - 2567 
                 7.79 
                 8464.7 
                 247.1 
                 1 
                 + 
               
               
                 Metabolite - 2591 
                 9.99 
                 10189.4 
                 279.3 
                 1 
                 + 
               
               
                 Metabolite - 2592 
                 10.59 
                 10600.0 
                 697.4 
                 1 
                 − 
               
               
                 Metabolite - 2607 
                 10.01 
                 10354.0 
                 578.2 
                 1 
                 + 
               
               
                 Metabolite - 2686 
                 1.40 
                 1593.0 
                 219 
                 1 
                 − 
               
               
                 Metabolite - 2688 
                 1.42 
                 1614.0 
                 182 
                 1 
                 − 
               
               
                 Metabolite - 2690 
                 1.62 
                 1786.2 
                 441.1 
                 1 
                 + 
               
               
                 Metabolite - 2691 
                 1.69 
                 1835.8 
                 294.1 
                 1 
                 − 
               
               
                 Metabolite - 2698 
                 3.88 
                 4500.0 
                 157 
                 1 
                 + 
               
               
                 Metabolite - 2703 
                 8.86 
                 9054.8 
                 384.1 
                 1 
                 + 
               
               
                 Metabolite - 2706 
                 10.20 
                 10428.3 
                 247.2 
                 1 
                 + 
               
               
                 Metabolite - 2711 
                 2.22 
                 2300.0 
                 123 
                 1 
                 + 
               
               
                 Metabolite - 2724 
                 4.12 
                 4499.3 
                 206.1 
                 1 
                 + 
               
               
                 Metabolite - 2726 
                 8.30 
                 8854.0 
                 375.2 
                 1 
                 + 
               
               
                 Metabolite - 2752 
                 2.92 
                 3200.0 
                 189.1 
                 1 
                 + 
               
               
                 Metabolite - 2753 
                 3.38 
                 3750.0 
                 147 
                 1 
                 + 
               
               
                 Metabolite - 2766 
                 8.09 
                 8395.0 
                 397 
                 1 
                 + 
               
               
                 Metabolite - 2768 
                 9.13 
                 9340.0 
                 322.8 
                 1 
                 − 
               
               
                 Metabolite - 2774 
                 3.53 
                 3796.0 
                 230.9 
                 1 
                 + 
               
               
                 Metabolite - 2778 
                 7.97 
                 8251.5 
                 376.1 
                 1 
                 + 
               
               
                 Metabolite - 2781 
                 10.01 
                 10224.6 
                 202.2 
                 1 
                 − 
               
               
                 Metabolite - 2806 
                 1.38 
                 1491.0 
                 185.1 
                 1 
                 + 
               
               
                 Metabolite - 2807 
                 8.74 
                 8920.3 
                 380.8 
                 1 
                 + 
               
               
                 Metabolite - 2809 
                 8.74 
                 8923.5 
                 699.8 
                 1 
                 + 
               
               
                 Metabolite - 2821 
                 6.80 
                 7680.0 
                 119.1 
                 1 
                 + 
               
               
                 Metabolite - 2824 
                 12.72 
                 12903.0 
                 773.2 
                 1 
                 + 
               
               
                 Metabolite - 2827 
                 8.70 
                 8877.0 
                 419.5 
                 1 
                 + 
               
               
                 Metabolite - 2846 
                 9.19 
                 9369.8 
                 596.6 
                 1 
                 + 
               
               
                 Metabolite - 2849 - related to 
                 3.17 
                 3375.0 
                 482.6 
                 1 
                 − 
               
               
                 citric acid? 
               
               
                 Metabolite - 2853 
                 8.74 
                 8923.5 
                 578.4 
                 1 
                 + 
               
               
                 Metabolite - 2867 
                 9.65 
                 9908.0 
                 235.3 
                 1 
                 + 
               
               
                 Metabolite - 2888 - possible 
                 9.87 
                 10153.9 
                 452 
                 1 
                 − 
               
               
                 sulfated Rosiglitazone 
               
               
                 Metabolite - 2893 - possible 
                 9.99 
                 10292.8 
                 344.1 
                 1 
                 + 
               
               
                 demethylated Rosiglitazone 
               
               
                 Metabolite - 2897 
                 10.96 
                 10100.0 
                 245.2 
                 1 
                 − 
               
               
                 Metabolite - 2898 
                 11.17 
                 11463.3 
                 213.1 
                 1 
                 − 
               
               
                 Metabolite - 2900 
                 13.35 
                 13544.7 
                 621.8 
                 1 
                 + 
               
               
                 Metabolite - 2914 
                 3.75 
                 1096.1 
                 214 
                 Y 
                 + 
               
               
                 Metabolite - 2915 
                 3.77 
                 1099.0 
                 174 
                 Y 
                 + 
               
               
                 Metabolite - 2924 2-hydroxy 
                 4.38 
                 1170.7 
                 130.9 
                 Y 
                 + 
               
               
                 butanoic acid 
               
               
                 Metabolite - 2973 
                 4.74 
                 1213.4 
                 281 
                 Y 
                 + 
               
               
                 Metabolite - 2974 
                 4.76 
                 1215.6 
                 187 
                 Y 
                 + 
               
               
                 Metabolite - 2978 
                 5.01 
                 1244.1 
                 261.8 
                 Y 
                 + 
               
               
                 Metabolite - 2981 
                 5.21 
                 1265.2 
                 210.9 
                 Y 
                 + 
               
               
                 Metabolite - 3002 
                 6.74 
                 1440.8 
                 296.1 
                 Y 
                 + 
               
               
                 Metabolite - 3003 
                 6.79 
                 1446.6 
                 218.1 
                 Y 
                 + 
               
               
                 Metabolite - 3004 
                 6.81 
                 1449.0 
                 210.9 
                 Y 
                 + 
               
               
                 Metabolite - 3012 
                 7.17 
                 1489.8 
                 232 
                 Y 
                 + 
               
               
                 Metabolite - 3014 - meso 
                 7.43 
                 1520.6 
                 217.1 
                 Y 
                 + 
               
               
                 erythritol 
               
               
                 Metabolite - 3016 
                 7.58 
                 1537.5 
                 186 
                 Y 
                 + 
               
               
                 Metabolite - 3017 
                 7.61 
                 1541.4 
                 246.1 
                 Y 
                 + 
               
               
                 Metabolite - 3019 
                 7.74 
                 1556.4 
                 260.1 
                 Y 
                 + 
               
               
                 Metabolite - 3020 
                 7.81 
                 1564.1 
                 292 
                 Y 
                 + 
               
               
                 Metabolite - 3022 
                 7.98 
                 1584.9 
                 142 
                 Y 
                 + 
               
               
                 Metabolite - 3023 
                 8.04 
                 1590.9 
                 274.1 
                 Y 
                 + 
               
               
                 Metabolite - 3025 
                 8.11 
                 1600.3 
                 274.1 
                 Y 
                 + 
               
               
                 Metabolite - 3027 
                 8.21 
                 1610.6 
                 142 
                 Y 
                 + 
               
               
                 Metabolite - 3030 
                 8.62 
                 1659.7 
                 320 
                 Y 
                 + 
               
               
                 Metabolite - 3033 
                 8.88 
                 1689.4 
                 116.9 
                 Y 
                 + 
               
               
                 Metabolite - 3034 
                 8.92 
                 1694.9 
                 299 
                 Y 
                 + 
               
               
                 Metabolite - 3040 
                 9.27 
                 1735.7 
                 274.1 
                 Y 
                 + 
               
               
                 Metabolite - 3044 
                 1.52 
                 1615.3 
                 150.1 
                 1 
                 + 
               
               
                 Metabolite - 3051 
                 8.69 
                 8878.6 
                 835.8 
                 1 
                 + 
               
               
                 Metabolite - 3053 
                 8.83 
                 9042.0 
                 170.2 
                 1 
                 + 
               
               
                 Metabolite - 3055 - possible NH3 
                 9.20 
                 9443.0 
                 196.8 
                 1 
                 + 
               
               
                 adduct of hippuric acid 
               
               
                 Metabolite - 3056 
                 9.19 
                 9432.0 
                 185.2 
                 1 
                 + 
               
               
                 Metabolite - 3058 
                 9.70 
                 1786.9 
                 335.1 
                 Y 
                 + 
               
               
                 Metabolite - 3064 
                 13.80 
                 13968.2 
                 516.1 
                 1 
                 + 
               
               
                 Metabolite - 3067 
                 10.02 
                 1824.2 
                 132 
                 Y 
                 + 
               
               
                 Metabolite - 3073 
                 10.17 
                 1838.8 
                 362.1 
                 Y 
                 + 
               
               
                 Metabolite - 3074 
                 10.22 
                 1844.5 
                 204.1 
                 Y 
                 + 
               
               
                 Metabolite - 3075 
                 10.36 
                 1857.9 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 3077 
                 10.44 
                 1866.2 
                 308.1 
                 Y 
                 + 
               
               
                 Metabolite - 3078 
                 10.65 
                 1887.0 
                 203.1 
                 Y 
                 + 
               
               
                 Metabolite - 3081 
                 10.89 
                 1911.5 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 3085 = Inositol 2 
                 11.04 
                 1926.1 
                 217 
                 Y 
                 + 
               
               
                 Metabolite - 3086 
                 11.16 
                 1938.5 
                 221 
                 Y 
                 + 
               
               
                 Metabolite - 3088 
                 11.23 
                 1946.1 
                 372.2 
                 Y 
                 + 
               
               
                 Metabolite - 3089 
                 11.28 
                 1951.5 
                 116.9 
                 Y 
                 + 
               
               
                 Metabolite - 3090 
                 11.31 
                 1955.0 
                 243.1 
                 Y 
                 + 
               
               
                 Metabolite - 3091 
                 11.41 
                 1966.2 
                 232.1 
                 Y 
                 + 
               
               
                 Metabolite - 3093 
                 11.50 
                 1975.6 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 3094 
                 11.55 
                 1980.6 
                 299 
                 Y 
                 + 
               
               
                 Metabolite - 3097 
                 11.64 
                 1990.4 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 3098 
                 11.75 
                 2003.0 
                 308 
                 Y 
                 + 
               
               
                 Metabolite - 3099 
                 11.77 
                 2005.2 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 3101 
                 11.93 
                 2022.2 
                 290 
                 Y 
                 + 
               
               
                 Metabolite - 3102 
                 11.99 
                 2028.2 
                 217.1 
                 Y 
                 + 
               
               
                 Metabolite - 3103 
                 12.09 
                 2039.8 
                 290.1 
                 Y 
                 + 
               
               
                 Metabolite - 3108 
                 12.24 
                 2056.5 
                 246 
                 Y 
                 + 
               
               
                 Metabolite - 3109 
                 12.56 
                 2092.6 
                 202.1 
                 Y 
                 + 
               
               
                 Metabolite - 3113 
                 12.73 
                 2113.5 
                 406.2 
                 Y 
                 + 
               
               
                 Metabolite - 3123 
                 8.97 
                 8763.0 
                 334 
                 1 
                 + 
               
               
                 Metabolite - 3125 
                 11.88 
                 12095.0 
                 187.1 
                 1 
                 + 
               
               
                 Metabolite - 3127 
                 8.61 
                 8812.0 
                 260.1 
                 1 
                 − 
               
               
                 Metabolite - 3129 
                 8.80 
                 9012.0 
                 337.1 
                 1 
                 + 
               
               
                 Metabolite - 3130 
                 9.09 
                 9328.0 
                 158.2 
                 1 
                 + 
               
               
                 Metabolite - 3131 
                 10.49 
                 10770.0 
                 192.9 
                 1 
                 + 
               
               
                 Metabolite - 3132 
                 10.14 
                 10177.0 
                 260.2 
                 1 
                 + 
               
               
                 Metabolite - 3134 
                 14.33 
                 14487.3 
                 483.1 
                 1 
                 + 
               
               
                 Metabolite - 3135 
                 14.96 
                 15107.7 
                 467.2 
                 1 
                 + 
               
               
                 Metabolite - 3138 
                 8.63 
                 8749.0 
                 229.2 
                 1 
                 + 
               
               
                 Metabolite - 3139 
                 8.82 
                 8934.5 
                 176.1 
                 1 
                 + 
               
               
                 Metabolite - 3143 
                 9.81 
                 10070.0 
                 160.1 
                 1 
                 + 
               
               
                 Metabolite - 3146 
                 14.96 
                 15105.0 
                 499.1 
                 1 
                 − 
               
               
                 Metabolite - 3160 
                 12.11 
                 12247.3 
                 361 
                 1 
                 + 
               
               
                 Metabolite - 3163 - possible 
                 4.57 
                 4837.5 
                 258 
                 1 
                 + 
               
               
                 methylcytidine, benserazide, Pyr- 
               
               
                 Gln-OH, or 
               
               
                 glycerophosphocholine 
               
               
                 Metabolite - 3165 
                 8.38 
                 8472.2 
                 265 
                 1 
                 + 
               
               
                 Metabolite - 3166 
                 8.69 
                 8850.0 
                 394.2 
                 1 
                 + 
               
               
                 Metabolite - 3167 
                 8.86 
                 8929.0 
                 197.1 
                 1 
                 + 
               
               
                 Metabolite - 3169 
                 9.27 
                 9384.5 
                 250 
                 1 
                 + 
               
               
                 Metabolite - 3176 - possible 
                 1.42 
                 1750.0 
                 132 
                 1 
                 + 
               
               
                 creatine 
               
               
                 Metabolite - 3178 - possible NH3 
                 3.15 
                 3670.0 
                 210 
                 1 
                 + 
               
               
                 adduct of isobar 42 
               
               
                 Metabolite - 3180 
                 4.14 
                 4500.0 
                 139 
                 1 
                 + 
               
               
                 Metabolite - 3181 
                 8.59 
                 8621.4 
                 165.1 
                 1 
                 + 
               
               
                 Metabolite - 3183 - possible 
                 9.37 
                 9441.0 
                 295.2 
                 1 
                 + 
               
               
                 gamma-L-glutamyl-L- 
               
               
                 phenylalanine 
               
               
                 Metabolite - 3184 
                 10.28 
                 10364.4 
                 223 
                 1 
                 + 
               
               
                 Metabolite - 3189 
                 12.06 
                 12190.0 
                 391 
                 1 
                 + 
               
               
                 Metabolite - 3215 
                 1.67 
                 1733.8 
                 173.8 
                 1 
                 + 
               
               
                 Metabolite - 3216 
                 1.68 
                 1743.8 
                 405.7 
                 1 
                 + 
               
               
                 Metabolite - 3218 
                 2.20 
                 2257.0 
                 148.1 
                 1 
                 + 
               
               
                 Metabolite - 3220 
                 3.73 
                 4044.1 
                 233.1 
                 1 
                 + 
               
               
                 Metabolite - 3221 
                 7.97 
                 8050.0 
                 204.1 
                 1 
                 + 
               
               
                 Metabolite - 3231 
                 3.08 
                 3287.0 
                 104.1 
                 1 
                 + 
               
               
                 Metabolite - 3238 
                 11.77 
                 11827.4 
                 220 
                 1 
                 + 
               
               
                 Metabolite - 3243 
                 11.34 
                 11371.0 
                 376.8 
                 1 
                 + 
               
               
                 Metabolite - 3245 
                 2.14 
                 2168.3 
                 816.7 
                 1 
                 − 
               
               
                 Metabolite - 3246 - possible Ala- 
                 4.73 
                 5260.0 
                 147.1 
                 1 
                 + 
               
               
                 GLy, glycyl sarcosine, or ureido- 
               
               
                 butyric acid 
               
               
                 Metabolite - 3303 
                 9.51 
                 9799.5 
                 170.1 
                 1 
                 + 
               
               
                 Metabolite - 3309 
                 8.37 
                 8686.3 
                 512.9 
                 1 
                 + 
               
               
                 Metabolite - 3311 
                 11.27 
                 11597.0 
                 308.2 
                 1 
                 + 
               
               
                 Metabolite - 3313 
                 8.10 
                 8529.6 
                 196.9 
                 1 
                 − 
               
               
                 Metabolite - 3314 
                 8.92 
                 9143.5 
                 264.8 
                 1 
                 + 
               
               
                 Metabolite - 3317 
                 8.42 
                 8702.3 
                 429.6 
                 1 
                 + 
               
               
                 Metabolite - 3320 - possible 
                 10.74 
                 11300.0 
                 245 
                 1 
                 − 
               
               
                 pimpinellin or 
               
               
                 tetrahydroxybenzophenone 
               
               
                 Metabolite - 3322 
                 11.82 
                 12044.0 
                 383.2 
                 1 
                 − 
               
               
                 Metabolite - 3327 
                 11.56 
                 11784.0 
                 385.3 
                 1 
                 − 
               
               
                 Metabolite - 3364 
                 9.06 
                 9172.1 
                 189 
                 1 
                 − 
               
               
                 Metabolite - 3365 
                 1.87 
                 2068.3 
                 115.1 
                 1 
                 + 
               
               
                 Metabolite - 3370 
                 8.11 
                 8529.1 
                 226.2 
                 1 
                 + 
               
               
                 Metabolite - 3377 
                 8.86 
                 8963.9 
                 270.2 
                 1 
                 + 
               
               
                 Metabolite - 3379 
                 1.51 
                 1539.0 
                 414.1 
                 1 
                 + 
               
               
                 Metabolite - 3380 
                 8.26 
                 8602.1 
                 164.1 
                 1 
                 + 
               
               
                 Metabolite - 3381 
                 2.31 
                 2775.0 
                 335 
                 1 
                 + 
               
               
                 Metabolite - 3387 
                 9.21 
                 9377.5 
                 463.1 
                 1 
                 + 
               
               
                 Metabolite - 3390 
                 8.14 
                 8800.0 
                 595.9 
                 1 
                 − 
               
               
                 Metabolite - 3401 
                 1.73 
                 1863.3 
                 131.1 
                 1 
                 + 
               
               
                 Metabolite - 3402 
                 8.90 
                 8900.0 
                 343.2 
                 1 
                 + 
               
               
                 Metabolite - 3409 
                 10.35 
                 10636.4 
                 259.1 
                 1 
                 + 
               
               
                 Metabolite - 3426 
                 10.71 
                 11051.7 
                 163 
                 1 
                 + 
               
               
                 Metabolite - 3430 - possible gly- 
                 2.78 
                 3319.7 
                 189.1 
                 1 
                 + 
               
               
                 leu, acetyl-lys, ala-val 
               
               
                 Metabolite - 3433 
                 8.41 
                 8681.7 
                 327.1 
                 1 
                 − 
               
               
                 Metabolite - 3436 
                 8.91 
                 9157.1 
                 157 
                 1 
                 − 
               
               
                 Metabolite - 3440 
                 9.99 
                 10317.6 
                 252.8 
                 1 
                 − 
               
               
                 Metabolite - 3441 
                 1.51 
                 1565.4 
                 515 
                 1 
                 + 
               
               
                 Metabolite - 3443 
                 9.23 
                 9420.6 
                 194.8 
                 1 
                 − 
               
               
                 Metabolite - 3457 
                 3.81 
                 4193.3 
                 212.9 
                 1 
                 + 
               
               
                 Metabolite - 3474 
                 15.67 
                 16524.3 
                 228.3 
                 1 
                 + 
               
               
                 Metabolite - 3475 
                 1.66 
                 1711.9 
                 365.2 
                 1 
                 + 
               
               
                 Metabolite - 3476 
                 1.65 
                 1709.7 
                 377 
                 1 
                 − 
               
               
                 Metabolite - 3484 
                 13.59 
                 13710.7 
                 983.4 
                 1 
                 + 
               
               
                 Metabolite - 3489 
                 3.26 
                 3840.0 
                 226 
                 1 
                 + 
               
               
                 Metabolite - 3493 
                 9.57 
                 9912.3 
                 335.9 
                 1 
                 + 
               
               
                 Metabolite - 3498 
                 7.80 
                 8368.7 
                 279.1 
                 1 
                 + 
               
               
                 Metabolite - 3507 
                 10.01 
                 10631.8 
                 396.2 
                 1 
                 + 
               
               
                 Metabolite - 3516 
                 10.27 
                 10895.1 
                 411.3 
                 1 
                 + 
               
               
                 Metabolite - 3517 
                 10.27 
                 10891.5 
                 382.3 
                 1 
                 + 
               
               
                 Metabolite - 3522 
                 10.38 
                 11005.0 
                 362.3 
                 1 
                 + 
               
               
                 Metabolite - 3526 
                 10.42 
                 11049.9 
                 404.3 
                 1 
                 + 
               
               
                 Metabolite - 3531 
                 10.52 
                 11400.0 
                 384.3 
                 1 
                 + 
               
               
                 Metabolite - 3534 
                 10.54 
                 11174.3 
                 426.3 
                 1 
                 + 
               
               
                 Metabolite - 3539 
                 10.62 
                 11259.8 
                 435.2 
                 1 
                 + 
               
               
                 Metabolite - 3543 
                 10.67 
                 11305.2 
                 406.5 
                 1 
                 + 
               
               
                 Metabolite - 3545 
                 10.69 
                 11331.3 
                 448.4 
                 1 
                 + 
               
               
                 Metabolite - 3554 
                 10.91 
                 11547.0 
                 521.5 
                 1 
                 + 
               
               
                 Metabolite - 3564 
                 11.15 
                 11792.0 
                 471.7 
                 1 
                 + 
               
               
                 Metabolite - 3576 
                 1.38 
                 1539.7 
                 108 
                 1 
                 − 
               
               
                 Metabolite - 3578 
                 1.36 
                 1525.2 
                 296 
                 1 
                 + 
               
               
                 Metabolite - 3603 
                 8.41 
                 8971.0 
                 313.6 
                 1 
                 + 
               
               
                 Metabolite - 3604 
                 8.99 
                 9551.9 
                 214.2 
                 1 
                 − 
               
               
                 Metabolite - 3605 
                 9.59 
                 10191.4 
                 229.9 
                 1 
                 − 
               
               
                 Metabolite - 3615 
                 13.61 
                 14343.6 
                 868 
                 1 
                 + 
               
               
                 Metabolite - 3624 
                 10.36 
                 10984.4 
                 205.1 
                 1 
                 + 
               
               
                 Metabolite - 3653 - Possible 
                 4.05 
                 4700.0 
                 144.1 
                 1 
                 + 
               
               
                 stachydrine 
               
               
                 Metabolite - 3659 
                 10.28 
                 10447.6 
                 427.2 
                 1 
                 + 
               
               
                 Metabolite - 3660 
                 10.32 
                 10622.4 
                 387.1 
                 1 
                 + 
               
               
                 Metabolite - 3667 
                 9.17 
                 9120.0 
                 301.1 
                 1 
                 + 
               
               
                 Metabolite - 3668 
                 9.63 
                 9536.0 
                 379.1 
                 1 
                 + 
               
               
                 Metabolite - 3670 
                 10.23 
                 10459.0 
                 213 
                 1 
                 − 
               
               
                 Metabolite - 3694 
                 8.05 
                 8483.7 
                 364.1 
                 1 
                 + 
               
               
                 Metabolite - 3698 
                 8.31 
                 8640.2 
                 273.1 
                 1 
                 + 
               
               
                 Metabolite - 3701 
                 1.34 
                 1455.6 
                 141.2 
                 1 
                 + 
               
               
                 Metabolite - 3706 
                 9.93 
                 9717.0 
                 348 
                 1 
                 + 
               
               
                 Metabolite - 3707 
                 13.07 
                 13339.5 
                 241 
                 1 
                 + 
               
               
                 Metabolite - 3708 
                 1.66 
                 1625.3 
                 159.9 
                 1 
                 + 
               
               
                 Metabolite - 3752 
                 8.61 
                 8750.4 
                 276.1 
                 1 
                 + 
               
               
                 Metabolite - 3754 
                 9.02 
                 9152.5 
                 190.2 
                 1 
                 + 
               
               
                 Metabolite - 3755 
                 9.81 
                 9800.0 
                 418.2 
                 1 
                 + 
               
               
                 Metabolite - 3756 
                 10.02 
                 10319.0 
                 160.9 
                 1 
                 + 
               
               
                 Metabolite - 3758 
                 12.44 
                 12714.0 
                 309.1 
                 1 
                 − 
               
               
                 Metabolite - 3761 
                 8.34 
                 8750.0 
                 212 
                 1 
                 + 
               
               
                 Metabolite - 3765 
                 9.22 
                 9630.0 
                 467.8 
                 1 
                 + 
               
               
                 Metabolite - 3771 
                 1.68 
                 1761.0 
                 227 
                 1 
                 − 
               
               
                 Metabolite - 3772 
                 2.22 
                 2274.0 
                 109 
                 1 
                 + 
               
               
                 Metabolite - 3773 
                 2.26 
                 2275.3 
                 153 
                 1 
                 + 
               
               
                 Metabolite - 3778 
                 7.37 
                 7200.0 
                 307.3 
                 1 
                 + 
               
               
                 Metabolite - 3783 
                 1.37 
                 1464.0 
                 271.1 
                 1 
                 + 
               
               
                 Metabolite - 3786 
                 10.19 
                 9787.3 
                 241.2 
                 1 
                 − 
               
               
                 Metabolite - 3800 
                 2.00 
                 2400.0 
                 255 
                 1 
                 − 
               
               
                 Metabolite - 3802 
                 2.18 
                 2200.0 
                 137.1 
                 1 
                 + 
               
               
                 Metabolite - 3803 
                 2.22 
                 2435.0 
                 198.1 
                 1 
                 + 
               
               
                 Metabolite - 3804 
                 2.44 
                 2694.5 
                 259 
                 1 
                 + 
               
               
                 Metabolite - 3805 
                 2.49 
                 2600.0 
                 229.1 
                 1 
                 + 
               
               
                 Metabolite - 3806 
                 2.80 
                 3155.3 
                 212.1 
                 1 
                 + 
               
               
                 Metabolite - 3808 
                 3.28 
                 3719.0 
                 288.8 
                 1 
                 − 
               
               
                 Metabolite - 3810 
                 3.74 
                 4500.0 
                 188.1 
                 1 
                 − 
               
               
                 Metabolite - 3813 
                 3.81 
                 4312.0 
                 212.1 
                 1 
                 + 
               
               
                 Metabolite - 3816 
                 4.16 
                 5310.0 
                 173.1 
                 1 
                 − 
               
               
                 Metabolite - 3817 
                 4.73 
                 4701.0 
                 143.1 
                 1 
                 + 
               
               
                 Metabolite - 3824 
                 7.88 
                 8197.7 
                 202.1 
                 1 
                 + 
               
               
                 Metabolite - 3828 
                 8.20 
                 8495.7 
                 245.2 
                 1 
                 + 
               
               
                 Metabolite - 3830 
                 8.42 
                 8725.0 
                 189 
                 1 
                 − 
               
               
                 Metabolite - 3832 - possible 
                 8.73 
                 8995.8 
                 173 
                 1 
                 − 
               
               
                 phenol sulfate 
               
               
                 Metabolite - 3833 
                 8.81 
                 9100.0 
                 261.1 
                 1 
                 − 
               
               
                 Metabolite - 3834 - Peptide 
                 9.20 
                 9285.0 
                 372 
                 1 
                 + 
               
               
                 Metabolite - 3837 
                 9.26 
                 9466.8 
                 212.1 
                 1 
                 − 
               
               
                 Metabolite - 3841 
                 9.45 
                 9638.0 
                 245.1 
                 1 
                 − 
               
               
                 Metabolite - 3843 
                 9.54 
                 9721.9 
                 263.1 
                 1 
                 + 
               
               
                 Metabolite - 3847 
                 9.65 
                 9816.6 
                 206 
                 1 
                 + 
               
               
                 Metabolite - 3848 
                 9.73 
                 9924.4 
                 192 
                 1 
                 + 
               
               
                 Metabolite - 3855 
                 9.94 
                 10142.0 
                 243 
                 1 
                 − 
               
               
                 Metabolite - 3873 
                 9.94 
                 10142.5 
                 219.9 
                 1 
                 + 
               
               
                 Metabolite - 3876 
                 9.99 
                 10195.0 
                 273 
                 1 
                 − 
               
               
                 Metabolite - 3877 
                 10.02 
                 10227.0 
                 211 
                 1 
                 − 
               
               
                 Metabolite - 3878 
                 10.44 
                 10673.0 
                 245 
                 1 
                 + 
               
               
                 Metabolite - 3879 
                 11.07 
                 11336.5 
                 243 
                 1 
                 − 
               
               
                 Metabolite - 3886 
                 1.77 
                 1903.3 
                 255 
                 1 
                 − 
               
               
                 Metabolite - 3887 
                 2.33 
                 2576.0 
                 224.1 
                 1 
                 − 
               
               
                 Metabolite - 3893 
                 3.26 
                 3724.5 
                 409 
                 1 
                 + 
               
               
                 Metabolite - 3896 
                 3.38 
                 3868.0 
                 245.2 
                 1 
                 + 
               
               
                 Metabolite - 3898 
                 3.57 
                 4100.0 
                 194.9 
                 1 
                 + 
               
               
                 Metabolite - 3900 
                 4.53 
                 4871.7 
                 173.1 
                 1 
                 − 
               
               
                 Metabolite - 3908 
                 7.98 
                 8301.7 
                 150 
                 1 
                 + 
               
               
                 Metabolite - 3909 
                 8.21 
                 8497.8 
                 160.1 
                 1 
                 + 
               
               
                 Metabolite - 3911 
                 8.27 
                 8568.2 
                 116.1 
                 1 
                 + 
               
               
                 Metabolite - 3951 
                 8.41 
                 8705.4 
                 367.1 
                 1 
                 + 
               
               
                 Metabolite - 3952 
                 8.70 
                 9150.0 
                 297.2 
                 1 
                 + 
               
               
                 Metabolite - 3955 
                 8.68 
                 8951.7 
                 357.1 
                 1 
                 − 
               
               
                 Metabolite - 3957 
                 9.54 
                 9720.8 
                 159.3 
                 1 
                 − 
               
               
                 Metabolite - 3960 
                 8.49 
                 8744.1 
                 417.1 
                 1 
                 + 
               
               
                 Metabolite - 3963 
                 10.53 
                 10787.0 
                 652.1 
                 1 
                 + 
               
               
                 Metabolite - 3966 
                 11.53 
                 11830.0 
                 491.2 
                 1 
                 + 
               
               
                 Metabolite - 3968 
                 1.39 
                 1436.0 
                 327.8 
                 1 
                 + 
               
               
                 Metabolite - 3970 
                 4.52 
                 4906.0 
                 226 
                 1 
                 + 
               
               
                 Metabolite - 3972 
                 6.16 
                 6304.0 
                 432.6 
                 1 
                 − 
               
               
                 Metabolite - 3973 
                 9.57 
                 9765.0 
                 296.9 
                 1 
                 + 
               
               
                 Metabolite - 3974 
                 10.12 
                 10349.0 
                 604.1 
                 1 
                 + 
               
               
                 Metabolite - 3977 
                 11.03 
                 11312.0 
                 187.1 
                 1 
                 − 
               
               
                 Metabolite - 3980 
                 8.16 
                 8480.4 
                 353.1 
                 1 
                 + 
               
               
                 Metabolite - 3981 
                 10.01 
                 10234.0 
                 431 
                 1 
                 + 
               
               
                 Metabolite - 3984 
                 12.76 
                 13134.0 
                 489.1 
                 1 
                 + 
               
               
                 Metabolite - 3986 
                 13.12 
                 13514.5 
                 489.1 
                 1 
                 + 
               
               
                 Metabolite - 3992 - possible Cl 
                 1.40 
                 1600.0 
                 129.2 
                 1 
                 − 
               
               
                 adduct of Formate dimer 
               
               
                 Metabolite - 3994 
                 1.63 
                 1640.4 
                 427 
                 1 
                 + 
               
               
                 Metabolite - 3996 
                 5.06 
                 1236.0 
                 176 
                 Y 
                 + 
               
               
                 Metabolite - 3997 
                 2.87 
                 2876.0 
                 564.9 
                 1 
                 − 
               
               
                 Metabolite - 3998 
                 5.22 
                 1252.7 
                 171 
                 Y 
                 + 
               
               
                 Metabolite - 4002 
                 5.69 
                 1305.2 
                 174 
                 Y 
                 + 
               
               
                 Metabolite - 4003 
                 3.94 
                 4397.0 
                 205 
                 1 
                 + 
               
               
                 Metabolite - 4010 
                 6.80 
                 1432.8 
                 218.1 
                 Y 
                 + 
               
               
                 Metabolite - 4013 
                 8.05 
                 8399.5 
                 547 
                 1 
                 − 
               
               
                 Metabolite - 4014 
                 7.17 
                 1474.9 
                 252 
                 Y 
                 + 
               
               
                 Metabolite - 4015 
                 7.37 
                 1498.4 
                 160 
                 Y 
                 + 
               
               
                 Metabolite - 4017 
                 7.62 
                 1527.3 
                 174 
                 Y 
                 + 
               
               
                 Metabolite - 4018 
                 8.35 
                 8589.3 
                 664 
                 1 
                 − 
               
               
                 Metabolite - 4019 
                 7.68 
                 1534.5 
                 174 
                 Y 
                 + 
               
               
                 Metabolite - 4020 
                 7.91 
                 1561.5 
                 220.1 
                 Y 
                 + 
               
               
                 Metabolite - 4027 
                 8.67 
                 1650.2 
                 274.1 
                 Y 
                 + 
               
               
                 Metabolite - 4030 - possible 
                 11.88 
                 12214.7 
                 218.1 
                 1 
                 + 
               
               
                 glutethimide or securinine 
               
               
                 Metabolite - 4031 - possible 
                 14.26 
                 14607.0 
                 244.2 
                 1 
                 + 
               
               
                 norlevorphenol, 
               
               
                 isobutylphendienamide, 
               
               
                 amprolium 
               
               
                 Metabolite - 4032 
                 8.95 
                 1682.6 
                 156.1 
                 Y 
                 + 
               
               
                 Metabolite - 4042 
                 10.23 
                 1831.9 
                 57.9 
                 Y 
                 + 
               
               
                 Metabolite - 4043 lysine 
                 10.29 
                 1838.6 
                 317.2 
                 Y 
                 + 
               
               
                 Metabolite - 4046 
                 10.80 
                 1890.5 
                 353.1 
                 Y 
                 + 
               
               
                 Metabolite - 4051 
                 11.56 
                 1970.2 
                 357.1 
                 Y 
                 + 
               
               
                 Metabolite - 4053 
                 11.87 
                 2004.6 
                 217.1 
                 Y 
                 + 
               
               
                 Metabolite - 4058 
                 12.46 
                 2070.6 
                 315.1 
                 Y 
                 + 
               
               
                 Metabolite - 4075 
                 13.27 
                 2171.5 
                 103 
                 Y 
                 + 
               
               
                 Metabolite - 4078 
                 16.49 
                 16789.0 
                 663.4 
                 1 
                 + 
               
               
                 Metabolite - 4080 
                 14.02 
                 2270.2 
                 299 
                 Y 
                 + 
               
               
                 Metabolite - 4084 
                 14.98 
                 2393.9 
                 441.3 
                 Y 
                 + 
               
               
                 Metabolite - 4091 - possible 
                 2.03 
                 2084.7 
                 277 
                 1 
                 + 
               
               
                 gamma-glutamyl-glutamic acid 
               
               
                 Metabolite - 4092 
                 5.23 
                 5668.0 
                 256.1 
                 1 
                 + 
               
               
                 Metabolite - 4096 - possible 
                 8.60 
                 8763.6 
                 318.2 
                 1 
                 + 
               
               
                 gamma-glu-gly-leu 
               
               
                 Metabolite - 4112 
                 8.46 
                 8643.5 
                 254.2 
                 1 
                 + 
               
               
                 Metabolite - 4116 
                 10.26 
                 10582.0 
                 272.2 
                 1 
                 + 
               
               
                 Metabolite - 4117 - possible 
                 14.70 
                 15040.2 
                 260.3 
                 1 
                 + 
               
               
                 propranolol or 2-heptyl-3- 
               
               
                 hydroxy-quinolone 
               
               
                 Metabolite - 4133 
                 4.35 
                 1108.9 
                 198 
                 Y 
                 + 
               
               
                 Metabolite - 4134 
                 5.51 
                 1239.0 
                 60.9 
                 Y 
                 + 
               
               
                 Metabolite - 4147 
                 10.07 
                 1767.1 
                 290.2 
                 Y 
                 + 
               
               
                 Metabolite - 4148 
                 10.23 
                 1786.3 
                 249.2 
                 Y 
                 + 
               
               
                 Metabolite - 4150 
                 11.34 
                 1910.4 
                 306.3 
                 Y 
                 + 
               
               
                 Metabolite - 4163 
                 1.35 
                 1444.1 
                 225.3 
                 1 
                 + 
               
               
                 Metabolite - 4167 
                 11.03 
                 10920.4 
                 286.2 
                 1 
                 + 
               
               
                 Metabolite - 4168 
                 13.69 
                 13793.3 
                 686.4 
                 1 
                 + 
               
               
                 Metabolite - 4196 
                 12.14 
                 2000.4 
                 290.2 
                 Y 
                 + 
               
               
                 Metabolite - 4234 
                 10.57 
                 10467.0 
                 564.4 
                 1 
                 + 
               
               
                 Metabolite - 4235 
                 10.91 
                 10789.1 
                 652.3 
                 1 
                 + 
               
               
                 Metabolite - 4238 
                 9.29 
                 9192.0 
                 828.5 
                 1 
                 + 
               
               
                 Metabolite - 4251 
                 4.09 
                 1130.7 
                 217 
                 Y 
                 + 
               
               
                 Metabolite - 4271 
                 9.69 
                 1777.4 
                 419.2 
                 Y 
                 + 
               
               
                 Metabolite - 4272 
                 10.28 
                 1840.2 
                 669.3 
                 Y 
                 + 
               
               
                 Metabolite - 4274 
                 10.37 
                 1857.0 
                 158.1 
                 Y 
                 + 
               
               
                 Metabolite - 4275 
                 10.68 
                 1887.0 
                 271.1 
                 Y 
                 + 
               
               
                 Metabolite - 4331 
                 13.95 
                 14040.0 
                 679 
                 1 
                 + 
               
               
                 Metabolite - 4354 
                 3.90 
                 1074.3 
                 110 
                 Y 
                 + 
               
               
                 Metabolite - 4355 
                 6.76 
                 1396.9 
                 102 
                 Y 
                 + 
               
               
                 Metabolite - 4360 
                 9.15 
                 1678.2 
                 347.2 
                 Y 
                 + 
               
               
                 Metabolite - 4361 
                 9.40 
                 1706.2 
                 232.2 
                 Y 
                 + 
               
               
                 Metabolite - 4362 
                 10.02 
                 1779.9 
                 319.2 
                 Y 
                 + 
               
               
                 Metabolite - 4365 
                 11.05 
                 1892.9 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 4428 
                 7.92 
                 8236.5 
                 229.2 
                 1 
                 + 
               
               
                 Metabolite - 4448 
                 9.54 
                 9831.4 
                 362.3 
                 1 
                 + 
               
               
                 Metabolite - 4494 
                 6.45 
                 1363.2 
                 221 
                 Y 
                 + 
               
               
                 Metabolite - 4495 
                 6.59 
                 1381.0 
                 117 
                 Y 
                 + 
               
               
                 Metabolite - 4496 
                 6.76 
                 1398.2 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 4497 
                 7.05 
                 1431.6 
                 218.1 
                 Y 
                 + 
               
               
                 Metabolite - 4498 
                 7.06 
                 1434.9 
                 103 
                 Y 
                 + 
               
               
                 Metabolite - 4499 
                 7.22 
                 1453.0 
                 189 
                 Y 
                 + 
               
               
                 Metabolite - 4500 
                 7.30 
                 1460.7 
                 172 
                 Y 
                 + 
               
               
                 Metabolite - 4501 imino diacetic 
                 7.96 
                 1538.4 
                 232.1 
                 Y 
                 + 
               
               
                 acid 
               
               
                 Metabolite - 4502 
                 8.34 
                 1581.3 
                 273.1 
                 Y 
                 + 
               
               
                 Metabolite - 4503 
                 8.39 
                 1589.0 
                 227.2 
                 Y 
                 + 
               
               
                 Metabolite - 4504 
                 8.46 
                 1597.1 
                 244.1 
                 Y 
                 + 
               
               
                 Metabolite - 4505 
                 8.79 
                 1633.4 
                 285 
                 Y 
                 + 
               
               
                 Metabolite - 4507 
                 8.89 
                 1644.9 
                 245 
                 Y 
                 + 
               
               
                 Metabolite - 4509 
                 9.52 
                 1720.6 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 4510 
                 9.70 
                 1740.1 
                 254 
                 Y 
                 + 
               
               
                 Metabolite - 4511 
                 10.09 
                 1788.4 
                 206 
                 Y 
                 + 
               
               
                 Metabolite - 4512 
                 10.14 
                 1790.7 
                 345.1 
                 Y 
                 + 
               
               
                 Metabolite - 4514 
                 10.31 
                 1812.3 
                 342.2 
                 Y 
                 + 
               
               
                 Metabolite - 4516 
                 11.00 
                 1886.5 
                 217 
                 Y 
                 + 
               
               
                 Metabolite - 4517 
                 11.06 
                 1892.7 
                 217 
                 Y 
                 + 
               
               
                 Metabolite - 4518 
                 11.15 
                 1902.4 
                 295 
                 Y 
                 + 
               
               
                 Metabolite - 4519 
                 11.51 
                 1941.8 
                 193 
                 Y 
                 + 
               
               
                 Metabolite - 4520 
                 11.83 
                 1978.1 
                 325.1 
                 Y 
                 + 
               
               
                 Metabolite - 4521 
                 11.89 
                 1983.4 
                 383.1 
                 Y 
                 + 
               
               
                 Metabolite - 4522 
                 12.26 
                 2025.4 
                 217.1 
                 Y 
                 + 
               
               
                 Metabolite - 4523 
                 12.46 
                 2047.0 
                 258.1 
                 Y 
                 + 
               
               
                 Metabolite - 4524 
                 12.66 
                 2071.3 
                 210.1 
                 Y 
                 + 
               
               
                 Metabolite - 4550 
                 13.25 
                 13286.2 
                 568.2 
                 1 
                 + 
               
               
                 Metabolite - 4567 
                 3.50 
                 3910.5 
                 203.2 
                 1 
                 + 
               
               
                 Metabolite - 4593 
                 3.37 
                 1011.1 
                 170.9 
                 Y 
                 + 
               
               
                 Metabolite - 4595 
                 5.65 
                 1274.4 
                 130 
                 Y 
                 + 
               
               
                 Metabolite - 4598 
                 6.69 
                 1392.2 
                 169.9 
                 Y 
                 + 
               
               
                 Metabolite - 4611 
                 8.07 
                 1546.6 
                 292.1 
                 Y 
                 + 
               
               
                 Metabolite - 4615 
                 7.93 
                 8250.0 
                 222.1 
                 1 
                 + 
               
               
                 Metabolite - 4617 
                 8.39 
                 8588.0 
                 241.3 
                 1 
                 + 
               
               
                 Metabolite - 4618 
                 8.93 
                 1651.1 
                 349.2 
                 Y 
                 + 
               
               
                 Metabolite - 4620 
                 8.82 
                 9001.0 
                 312.1 
                 1 
                 + 
               
               
                 Metabolite - 4624 
                 10.01 
                 1779.1 
                 342.2 
                 Y 
                 + 
               
               
                 Metabolite - 4628 
                 10.11 
                 1786.4 
                 267.1 
                 Y 
                 + 
               
               
                 Metabolite - 4629 
                 10.29 
                 1806.9 
                 274.1 
                 Y 
                 + 
               
               
                 Metabolite - 4632 
                 10.59 
                 1840.6 
                 166 
                 Y 
                 + 
               
               
                 Metabolite - 4633 
                 10.69 
                 1851.2 
                 129 
                 Y 
                 + 
               
               
                 Metabolite - 4634 
                 11.00 
                 1884.3 
                 333.1 
                 Y 
                 + 
               
               
                 Metabolite - 4635 
                 11.19 
                 1908.7 
                 192.9 
                 Y 
                 + 
               
               
                 Metabolite - 4636 
                 11.50 
                 1937.7 
                 483.3 
                 Y 
                 + 
               
               
                 Metabolite - 4637 
                 11.95 
                 1988.1 
                 193 
                 Y 
                 + 
               
               
                 Metabolite - 4638 
                 12.25 
                 2021.4 
                 203.1 
                 Y 
                 + 
               
               
                 Metabolite - 4639 
                 12.87 
                 2092.4 
                 156.1 
                 Y 
                 + 
               
               
                 Metabolite - 4649 
                 5.33 
                 5997.0 
                 164.1 
                 1 
                 + 
               
               
                 Metabolite - 4667 
                 5.36 
                 5652.8 
                 320.1 
                 1 
                 − 
               
               
                 Metabolite - 4706 
                 8.92 
                 9069.8 
                 219 
                 1 
                 − 
               
               
                 Metabolite - 4767 
                 8.77 
                 1626.2 
                 116.9 
                 Y 
                 + 
               
               
                 Metabolite - 4768 
                 9.04 
                 1661.7 
                 279.1 
                 Y 
                 + 
               
               
                 Metabolite - 4769 
                 11.30 
                 1916.4 
                 156 
                 Y 
                 + 
               
               
                 Metabolite - 4787 
                 11.13 
                 10895.5 
                 289.4 
                 1 
                 + 
               
               
                 Metabolite - 4791 
                 10.29 
                 1796.4 
                 366.4 
                 Y 
                 + 
               
               
                 Metabolite - 4795 
                 14.83 
                 2350.3 
                 309 
                 Y 
                 + 
               
               
                 Metabolite - 4796 
                 3.53 
                 1043.6 
                 117 
                 Y 
                 + 
               
               
                 Metabolite - 4806 
                 4.20 
                 1122.8 
                 104.9 
                 Y 
                 + 
               
               
                 Metabolite - 4866 
                 9.18 
                 9069.0 
                 506.7 
                 1 
                 + 
               
               
                 Metabolite - 4868 - confirmed 
                 9.44 
                 9356.0 
                 531.2 
                 1 
                 + 
               
               
                 Bradykinin 
               
               
                 Metabolite - 4869 
                 10.25 
                 10112.8 
                 534.5 
                 1 
                 + 
               
               
                 Metabolite - 4931 
                 1.50 
                 1659.5 
                 431 
                 1 
                 + 
               
               
                 Metabolite - 4986 
                 11.56 
                 1956.4 
                 204.1 
                 Y 
                 + 
               
               
                 Metabolite - 5086 
                 9.51 
                 9738.3 
                 388.2 
                 1 
                 + 
               
               
                 Metabolite - 5087 
                 9.69 
                 9924.9 
                 432.3 
                 1 
                 + 
               
               
                 Metabolite - 5089 
                 9.85 
                 10075.9 
                 476.3 
                 1 
                 + 
               
               
                 Metabolite - 5107 
                 11.87 
                 11986.0 
                 516.7 
                 1 
                 + 
               
               
                 Metabolite - 5108 
                 12.00 
                 12116.5 
                 538.7 
                 1 
                 + 
               
               
                 Metabolite - 5109 
                 12.12 
                 12248.5 
                 560.7 
                 1 
                 + 
               
               
                 Metabolite - 5110 
                 12.24 
                 12350.5 
                 582.6 
                 1 
                 + 
               
               
                 Metabolite - 5126 
                 9.78 
                 10017.0 
                 358.3 
                 1 
                 + 
               
               
                 Metabolite - 5128 
                 3.12 
                 3462.8 
                 558 
                 1 
                 − 
               
               
                 Metabolite - 5147 
                 8.21 
                 8508.0 
                 262.2 
                 1 
                 + 
               
               
                 Metabolite - 5166 
                 12.90 
                 12999.4 
                 491.5 
                 1 
                 + 
               
               
                 Metabolite - 5167 
                 12.97 
                 13070.0 
                 506.2 
                 1 
                 + 
               
               
                 Metabolite - 5170 
                 8.93 
                 9156.3 
                 279.1 
                 1 
                 + 
               
               
                 Metabolite - 5186 
                 1.55 
                 1709.7 
                 163.9 
                 1 
                 + 
               
               
                 Metabolite - 5187 
                 3.53 
                 3985.5 
                 489.1 
                 1 
                 + 
               
               
                 Metabolite - 5189 
                 16.33 
                 16650.0 
                 528.2 
                 1 
                 + 
               
               
                 Metabolite - 5207 
                 7.41 
                 1493.6 
                 151 
                 Y 
                 + 
               
               
                 Metabolite - 5209 
                 8.10 
                 1573.6 
                 218.2 
                 Y 
                 + 
               
               
                 Metabolite - 5210 
                 8.47 
                 1616.4 
                 254.1 
                 Y 
                 + 
               
               
                 Metabolite - 5211 
                 8.77 
                 1652.1 
                 326.2 
                 Y 
                 + 
               
               
                 Metabolite - 5212 
                 8.88 
                 1665.1 
                 306.1 
                 Y 
                 + 
               
               
                 Metabolite - 5213 
                 8.97 
                 1675.3 
                 111.1 
                 Y 
                 + 
               
               
                 Metabolite - 5214 
                 11.54 
                 1960.0 
                 117 
                 Y 
                 + 
               
               
                 Metabolite - 5215 
                 11.98 
                 2008.0 
                 163 
                 Y 
                 + 
               
               
                 Metabolite - 5226 
                 3.73 
                 1073.9 
                 102 
                 Y 
                 + 
               
               
                 Metabolite - 5227 
                 6.59 
                 1398.6 
                 151 
                 Y 
                 + 
               
               
                 Metabolite - 5228 
                 6.97 
                 1442.5 
                 181.1 
                 Y 
                 + 
               
               
                 Metabolite - 5229 
                 7.13 
                 1461.6 
                 211.1 
                 Y 
                 + 
               
               
                 Metabolite - 5232 
                 12.19 
                 2031.5 
                 134 
                 Y 
                 + 
               
               
                 Metabolite - 5346 
                 8.33 
                 1573.0 
                 202 
                 Y 
                 + 
               
               
                 Metabolite - 5349 
                 10.10 
                 1782.2 
                 312.1 
                 Y 
                 + 
               
               
                 Metabolite - 5366 
                 12.49 
                 2044.7 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 5403 
                 5.92 
                 1300.2 
                 319 
                 Y 
                 + 
               
               
                 Metabolite - 5419 
                 9.05 
                 1664.1 
                 349.2 
                 Y 
                 + 
               
               
                 Metabolite - 5427 
                 10.67 
                 1853.0 
                 192.9 
                 Y 
                 + 
               
               
                 Metabolite - 5437 
                 12.17 
                 2017.4 
                 204 
                 Y 
                 + 
               
               
                 Metabolite - 5489 
                 8.10 
                 1550.3 
                 247.1 
                 Y 
                 + 
               
               
                 Metabolite - 5847 
                 12.35 
                 2040.0 
                 288.2 
                 Y 
                 + 
               
               
                 Metabolite - 5906 
                 7.82 
                 1541.2 
                 313.9 
                 Y 
                 + 
               
               
                 Metabolite - 5907 
                 8.69 
                 1643.2 
                 229.1 
                 Y 
                 + 
               
               
                   
               
             
          
         
       
     
     While the invention has been described in detail and with reference to specific embodiments thereof, it will be apparent to one skilled in the art that various changes and modifications can be made without departing from the spirit and scope of the invention.