Spreadsheet: 7e85070b-847d-4ea7-b3c3-f9c9534a8eb6
Sheet: ScaledImpData

 |  |  |  |  |  |  |  |  |  |  | SAMPLE NAME | ORUN-00001-01 | ORUN-00002-01 | ORUN-00003-01 | ORUN-00004-01 | ORUN-00005-01 | ORUN-00006-01 | ORUN-00007-01 | ORUN-00008-01 | ORUN-00009-01 | ORUN-00010-01 | ORUN-00011-01 | ORUN-00012-01 | ORUN-00013-01 | ORUN-00014-01 | ORUN-00015-01 | ORUN-00016-01 | ORUN-00017-01 | ORUN-00018-01 | ORUN-00019-01 | ORUN-00020-01 | ORUN-00021-01 | ORUN-00022-01 | ORUN-00023-01 | ORUN-00024-01 | ORUN-00025-01 | ORUN-00026-01 | ORUN-00027-01 | ORUN-00028-01 | ORUN-00029-01 | ORUN-00030-01 | ORUN-00031-01 | ORUN-00032-01 | ORUN-00033-01 | ORUN-00034-01 | ORUN-00035-01 | ORUN-00036-01 | ORUN-00037-01 | ORUN-00038-01 | ORUN-00039-01 | ORUN-00040-01
 |  |  |  |  |  |  |  |  |  |  | CLIENT IDENTIFIER | 33 509 | 34 510 | 35 511 | 36 512 | 37 513 | 38 514 | 39 515 | 40 516 | 1 517 | 2 518 | 3 519 | 4 520 | 5 521 | 6 522 | 7 523 | 8 524 | 9 525 | 10 526 | 11 527 | 12 528 | 13 529 | 14 530 | 15 531 | 16 532 | 17 533 | 18 534 | 19 535 | 20 536 | 21 537 | 22 538 | 23 539 | 24 540 | 25 541 | 26 542 | 27 543 | 28 544 | 29 545 | 30 546 | 31 547 | 32 548
 |  |  |  |  |  |  |  |  |  |  | SAMPLE ID | 898084 | 899096 | 898086 | 899118 | 898103 | 899097 | 898101 | 899105 | 898095 | 899111 | 898094 | 899099 | 898087 | 899115 | 898093 | 899110 | 898089 | 899119 | 898085 | 899098 | 898081 | 899107 | 898097 | 899114 | 898102 | 899106 | 898080 | 899112 | 898088 | 899113 | 898079 | 899102 | 898078 | 899121 | 898092 | 899103 | 898096 | 899120 | 898100 | 899104
 |  |  |  |  |  |  |  |  |  |  | PARENT SAMPLE ID | 887988 | 887989 | 887990 | 887991 | 887992 | 887993 | 887994 | 887995 | 887996 | 887997 | 887998 | 887999 | 888000 | 888001 | 888002 | 888003 | 888004 | 888005 | 888006 | 888007 | 888008 | 888009 | 888010 | 888011 | 888012 | 888013 | 888014 | 888015 | 888016 | 888017 | 888018 | 888019 | 888020 | 888021 | 888022 | 888023 | 888024 | 888025 | 888026 | 888027
 |  |  |  |  |  |  |  |  |  |  | GROUP NUMBER | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 5 | 5 | 5 | 5 | 5 | 5 | 5 | 5
 |  |  |  |  |  |  |  |  |  |  | COLOR | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | Yellow | Yellow | Yellow | Yellow | Yellow | Yellow | Yellow | Yellow | Red | Red | Red | Red | Red | Red | Red | Red | Blue | Blue | Blue | Blue | Blue | Blue | Blue | Blue
 |  |  |  |  |  |  |  |  |  |  | RUN DAY | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2
 |  |  |  |  |  |  |  |  |  |  | BRADFORD PROTEIN | 34.476 | 33.219 | 28.21 | 29.149 | 31.809 | 28.03 | 29.104 | 30.282 | 25.297 | 21.194 | 21.196 | 20.929 | 21.684 | 20.221 | 24.932 | 24.978 | 27.979 | 32.108 | 22.983 | 23.704 | 24.797 | 23.259 | 23.027 | 27.745 | 25.662 | 30.282 | 21.73 | 28.071 | 22.85 | 24.885 | 20.397 | 23.119 | 20.974 | 24.112 | 28.87 | 26.631 | 24.702 | 24.497 | 22.361 | 21.068
PATHWAY SORTORDER | BIOCHEMICAL NAME | SUPER PATHWAY | SUB PATHWAY | COMP ID | PLATFORM | RI | MASS | CAS | PUBCHEM | KEGG | Group HMDB | CHOW | CHOW | CHOW | CHOW | CHOW | CHOW | CHOW | CHOW | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA
989 | 1,2-dipalmitoylglycerol | Lipid | Diacylglycerol | 11953 | GC/MS | 2595 | 145 | 40290-32-2; | 99931 |  | HMDB07098 | 1 | 1.106602 | 1.197161 | 1 | 1.54323 | 1.156423 | 1.241943 | 1.226817 | 0.397066 | 0.396688 | 0.729354 | 0.266602 | 0.843773 | 0.905684 | 1.174762 | 0.526876 | 1.128792 | 1.264547 | 1.01858 | 1.32452 | 1.487304 | 0.823664 | 0.959023 | 0.546126 | 1.24883 | 1.25424 | 0.948047 | 1.187703 | 0.916634 | 0.266602 | 0.266602 | 0.833747 | 0.799325 | 0.266602 | 0.469885 | 0.266602 | 1.550814 | 1.057366 | 0.839654 | 0.876477
532 | 1,3-dihydroxyacetone | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 35963 | GC/MS | 1263 | 103 | 62147-49-3; | 670 | C00184 | HMDB01882 | 1.47626 | 2.866764 | 3.305235 | 1.507457 | 0.558683 | 1.896519 | 1 | 1.215681 | 1.225671 | 2.075574 | 0.590664 | 0.885698 | 1.361434 | 1.223711 | 1.318384 | 1.041948 | 0.984675 | 0.685128 | 0.605778 | 0.841864 | 0.620195 | 1.032588 | 0.837548 | 0.572619 | 0.915541 | 0.840471 | 0.722007 | 1.332537 | 1.107608 | 0.834601 | 0.603027 | 1.561209 | 1.343972 | 0.858969 | 1.100335 | 0.835982 | 1.064695 | 0.967411 | 0.558683 | 0.76626
990 | 1,3-dipalmitoylglycerol | Lipid | Diacylglycerol | 35728 | GC/MS | 2637 | 371.3 | 26657-95-4 ; | 68149 |  |  | 0.15517 | 0.956991 | 1.49708 | 0.15517 | 1.227385 | 1.731675 | 0.915641 | 1.492991 | 1.113544 | 1.113373 | 0.844684 | 0.15517 | 0.706785 | 0.622629 | 1.184066 | 0.4177 | 0.910257 | 2.505203 | 0.757052 | 1.043009 | 1.43059 | 0.397442 | 1.040658 | 0.498464 | 1.130184 | 1.763941 | 1.155749 | 1.262966 | 1.172987 | 0.766914 | 0.520414 | 0.938792 | 0.959342 | 1.465817 | 0.633826 | 0.913932 | 1.481767 | 1.214002 | 0.95566 | 0.340125
515 | 1,5-anhydroglucitol (1,5-AG) | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 20675 | GC/MS | 1788.7 | 217 | 154-58-5; |  | C07326 | HMDB02712 | 1.136443 | 0.695508 | 1.843536 | 0.930046 | 1.089208 | 0.695508 | 1.227715 | 0.75412 | 1.040317 | 1.012034 | 0.801214 | 1.09042 | 0.935853 | 1.493422 | 1.227613 | 1.03807 | 1.149598 | 1.013047 | 0.862262 | 0.823534 | 0.988964 | 0.924507 | 0.853819 | 0.904428 | 0.695508 | 1.030037 | 1.095692 | 1.300602 | 1.011036 | 0.783157 | 1.127065 | 1.237661 | 0.774012 | 0.987966 | 0.962528 | 1.059224 | 0.915758 | 0.83679 | 0.964082 | 0.795476
636 | 10-heptadecenoate (17:1n7) | Lipid | Long chain fatty acid | 33971 | LC/MS Neg | 5558 | 267.3 | 29743-97-3; | 5312435 |  |  | 0.576754 | 0.321854 | 0.284404 | 0.265045 | 0.424327 | 0.362563 | 0.294778 | 0.572992 | 1.803807 | 1.491469 | 1.954153 | 1.515517 | 2.220007 | 2.402227 | 2.025482 | 1.64159 | 0.74772 | 0.964198 | 1.172772 | 1.004249 | 0.953958 | 0.83554 | 0.840068 | 0.916291 | 1.365339 | 0.995751 | 1.123222 | 1.032552 | 0.75129 | 1.109748 | 0.964309 | 1.084019 | 1.227134 | 1.00759 | 0.982702 | 0.882299 | 1.017298 | 1.01836 | 1.22976 | 0.844055
648 | 10-nonadecenoate (19:1n9) | Lipid | Long chain fatty acid | 33972 | LC/MS Neg | 5775 | 295.4 | 73033-09-7; | 5312513 |  |  | 1.089045 | 0.360846 | 0.209807 | 0.276921 | 0.642247 | 0.34014 | 0.271701 | 0.512505 | 2.275121 | 2.616587 | 2.664242 | 2.534214 | 3.965281 | 6.263062 | 4.075516 | 3.147444 | 0.706447 | 1.216471 | 2.130864 | 1.32882 | 0.910955 | 0.965329 | 0.874313 | 1.245881 | 1.300567 | 0.894441 | 0.891834 | 1.056526 | 0.537843 | 1.034671 | 0.632069 | 0.895326 | 1.110746 | 0.915847 | 1.233732 | 0.927144 | 0.88956 | 1.179924 | 1.468003 | 0.846765
838 | 12-dehydrocholate | Lipid | Bile acid metabolism | 31887 | LC/MS Neg | 4866 | 405.4 | 2458-08-4;2458-08-4 ; | 94235 |  | HMDB00400 | 0.67598 | 0.930412 | 0.630857 | 1.069588 | 3.009884 | 0.378396 | 1.32402 | 2.705788 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396 | 0.378396
795 | 12-HETE | Lipid | Eicosanoid | 37536 | LC/MS Neg | 5295 | 319.3 | 73837-14-6; |  |  | HMDB06111 | 1.878784 | 2.632912 | 0.924094 | 2.514056 | 1.631074 | 3.48938 | 1.202213 | 1.89316 | 2.219826 | 4.246788 | 2.951558 | 8.460537 | 2.060248 | 1.312999 | 1.657317 | 9.655874 | 1.039643 | 0.342424 | 1.101509 | 0.809496 | 0.623803 | 1.219932 | 0.518576 | 0.38408 | 0.656604 | 0.621265 | 0.281545 | 0.551191 | 0.347865 | 0.589383 | 0.327981 | 1.190504 | 0.519287 | 0.508255 | 0.613555 | 0.800673 | 0.970235 | 0.544368 | 1.029765 | 0.507988
710 | 13-HODE + 9-HODE | Lipid | Fatty acid, monohydroxy | 37752 | LC/MS Neg | 5247 | 295.2 |  |  |  |  | 4.880762 | 2.590268 | 3.158303 | 2.414586 | 4.790278 | 2.459895 | 3.835182 | 4.830891 | 0.722723 | 0.915043 | 0.959108 | 1.431568 | 1.01806 | 0.693688 | 1.193246 | 1.296504 | 0.768089 | 0.819459 | 1.168363 | 0.95004 | 0.967656 | 1.154614 | 0.840411 | 0.727423 | 0.867456 | 0.832865 | 0.522152 | 0.633695 | 1.062458 | 1.047016 | 0.626783 | 1.016891 | 0.693207 | 0.686806 | 1.04024 | 1.301093 | 1.696479 | 0.983109 | 0.98194 | 0.818069
643 | 13-octadecenoate (18:1n5) | Lipid | Long chain fatty acid | 17804 | GC/MS | 1993.4 | 339.3 | 13126-39-1; | 5312441 |  |  | 0.218576 | 0.218576 | 0.218576 | 0.218576 | 0.500855 | 0.218576 | 0.283075 | 0.409607 | 1.172428 | 0.618357 | 1.336575 | 1.29679 | 1.308239 | 2.722239 | 1.483693 | 1.025175 | 1.044542 | 0.896029 | 0.786488 | 0.218576 | 1.308031 | 0.974825 | 1.100354 | 0.218576 | 0.218576 | 1.070104 | 0.953488 | 1.327279 | 0.935309 | 1.04037 | 0.218576 | 1.158844 | 0.955458 | 0.896011 | 0.49442 | 0.954663 | 1.266806 | 0.726514 | 0.218576 | 0.218576
796 | 15-HETE | Lipid | Eicosanoid | 37538 | LC/MS Neg | 5271 | 319.3 | 54845-95-3; | 5280724 | C04742 | HMDB02110 | 1.162351 | 1.170697 | 1.277982 | 1.121788 | 1.815714 | 1.555746 | 1.802489 | 1.563687 | 0.856283 | 1.671873 | 1.01272 | 1.592219 | 1.198972 | 1.019468 | 3.040882 | 1.127464 | 0.528615 | 0.924871 | 1.779831 | 1.087896 | 0.982411 | 1.479837 | 0.809247 | 0.980532 | 0.987281 | 0.653107 | 0.333824 | 0.509133 | 0.707446 | 0.651212 | 0.472049 | 0.510884 | 0.684284 | 0.77572 | 1.243311 | 0.840546 | 0.852169 | 0.517665 | 1.205828 | 0.730163
703 | 16-hydroxypalmitate | Lipid | Fatty acid, monohydroxy | 39609 | LC/MS Neg | 5232 | 271.3 | 506-13-8; | 10466 | C18218 |  | 0.708101 | 0.831714 | 1.348884 | 0.984882 | 1.221565 | 0.8892 | 1.581977 | 1.31651 | 0.942334 | 0.642651 | 0.8991 | 0.744023 | 0.820099 | 0.880111 | 0.960113 | 0.814341 | 1.203204 | 1.561118 | 1.210213 | 0.997855 | 0.938905 | 1.210454 | 0.942458 | 1.002145 | 1.347136 | 1.154135 | 1.141932 | 1.075856 | 1.448502 | 1.05385 | 0.83825 | 1.489861 | 0.962164 | 0.764163 | 1.7556 | 1.521761 | 1.037836 | 1.009695 | 0.726182 | 0.950611
774 | 17,18-dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoate | Lipid | Eicosanoid | 39686 | LC/MS Neg | 5104.1 | 335.2 |  | 16061120 |  |  | 0.647687 | 0.293431 | 0.729275 | 0.404831 | 0.637408 | 0.216128 | 0.587174 | 0.510645 | 0.105286 | 0.105286 | 0.191508 | 0.12706 | 0.105286 | 0.105286 | 0.196733 | 0.105286 | 2.203576 | 1.833959 | 2.154332 | 1.272522 | 1.490445 | 1.337547 | 2.093188 | 1.414254 | 1.291112 | 1.262099 | 1 | 0.928348 | 1.188379 | 0.817312 | 0.978119 | 1.121247 | 0.967807 | 0.731528 | 2.415144 | 1.565205 | 1.851875 | 1 | 1.787976 | 1.094465
746 | 17-methylstearate | Lipid | Fatty acid, branched | 38296 | LC/MS Neg | 5987 | 297.4 | 2724-59-6; | 3083779 |  |  | 0.890248 | 0.241191 | 0.262532 | 0.268315 | 0.260219 | 0.375945 | 0.210954 | 0.298348 | 1.586868 | 1.516859 | 1.7407 | 1.610762 | 3.621094 | 3.556202 | 3.395502 | 1.73812 | 0.572628 | 0.982717 | 1.805547 | 1.232688 | 0.917589 | 1.025983 | 1.341635 | 1.136666 | 1.331611 | 0.847021 | 0.743953 | 1.159428 | 0.491908 | 1.060104 | 0.704713 | 0.853769 | 0.9934 | 0.832764 | 1.0066 | 0.73776 | 1.139821 | 1.017282 | 1.306342 | 0.842741
791 | 18-HEPE | Lipid | Eicosanoid | 37531 | LC/MS Neg | 5202 | 317.3 | 141110-17-0; | 16061132 |  | HMDB12611 | 0.557166 | 0.285534 | 0.494549 | 0.283414 | 0.471131 | 0.216255 | 0.517113 | 0.550975 | 0.026039 | 0.040467 | 0.030858 | 0.024548 | 0.024548 | 0.027486 | 0.027352 | 0.051253 | 1.819036 | 1.666117 | 1.936207 | 1.262161 | 1.657407 | 1.756839 | 1.781547 | 1.400025 | 1.146888 | 1.105577 | 0.755077 | 0.83022 | 1.273545 | 1 | 0.975577 | 1.04519 | 1.024423 | 0.901662 | 2.124238 | 1.649684 | 2.943381 | 1.289243 | 1.899425 | 1.204043
944 | 1-arachidonoylglycerophosphocholine* | Lipid | Lysolipid | 33228 | LC/MS Pos | 5554 | 544.3 |  |  | C05208 |  | 0.274223 | 4.262101 | 0.196078 | 3.033364 | 0.95504 | 4.971919 | 0.202379 | 1.29668 | 4.161976 | 4.945848 | 9.085285 | 1.917581 | 10.742225 | 0.157544 | 16.740595 | 2.843143 | 2.152469 | 0.963525 | 4.974299 | 1.139149 | 0.621226 | 0.754859 | 1.917563 | 1.087509 | 0.403295 | 0.623211 | 0.895966 | 0.843282 | 1.760908 | 1.036475 | 0.898718 | 0.44657 | 0.157544 | 0.716215 | 1 | 0.498468 | 0.26743 | 0.768062 | 2.205591 | 0.402341
919 | 1-arachidonoylglycerophosphoethanolamine* | Lipid | Lysolipid | 35186 | LC/MS Neg | 5731 | 500.3 |  |  |  | HMDB11517 | 4.533032 | 2.107122 | 0.977887 | 1.576376 | 2.300595 | 2.121984 | 0.993763 | 2.357644 | 2.12615 | 2.21125 | 3.347814 | 2.37269 | 5.103576 | 2.508675 | 5.952393 | 2.65624 | 0.602483 | 0.97159 | 2.651103 | 1.02841 | 1.051356 | 0.753989 | 0.665613 | 1.296572 | 0.819635 | 0.583565 | 0.492516 | 0.910927 | 0.169469 | 0.611633 | 0.563217 | 0.502482 | 0.799011 | 0.622689 | 1.124493 | 0.771785 | 0.40119 | 0.508772 | 1.006237 | 0.474182
959 | 1-arachidonoylglycerophosphoinositol* | Lipid | Lysolipid | 34214 | LC/MS Neg | 5479 | 619.4 |  |  |  |  | 0.315274 | 1.092729 | 0.588517 | 0.888611 | 1.835744 | 1.024597 | 0.761943 | 1.459332 | 1.537646 | 1.293734 | 1.832068 | 1.388102 | 4.851673 | 1.520419 | 5.250935 | 1.453605 | 0.834342 | 1.109574 | 3.865571 | 1.019346 | 0.720624 | 0.765912 | 1 | 1.18254 | 1.702285 | 0.980654 | 0.676838 | 0.939268 | 0.315274 | 0.727953 | 0.486463 | 0.72753 | 0.507138 | 0.75477 | 1.461114 | 0.920881 | 0.887523 | 0.645982 | 2.214752 | 0.584425
948 | 1-docosahexaenoylglycerophosphocholine* | Lipid | Lysolipid | 33822 | LC/MS Pos | 5518 | 568.4 |  |  |  |  | 0.065278 | 1.718942 | 0.045909 | 1.166726 | 0.347683 | 1.549624 | 0.06425 | 0.794502 | 0.539831 | 1 | 1.422368 | 0.453793 | 1.800348 | 0.040899 | 2.489457 | 0.635474 | 0.977642 | 0.514071 | 2.045887 | 0.813569 | 0.267085 | 0.438106 | 0.872023 | 0.738425 | 1.022358 | 1.963978 | 1.839635 | 2.40513 | 3.014711 | 2.798407 | 1.987038 | 1.119933 | 0.040899 | 1.260856 | 1.305199 | 0.935309 | 0.18847 | 1.188622 | 2.497595 | 0.665763
946 | 1-docosapentaenoylglycerophosphocholine* | Lipid | Lysolipid | 37231 | LC/MS Pos | 5584 | 570.4 |  |  |  |  | 0.442589 | 1.420883 | 0.442589 | 0.86519 | 0.442589 | 1.532694 | 0.442589 | 0.442589 | 0.456352 | 1.939662 | 1.001741 | 0.442589 | 0.982148 | 0.442589 | 2.330684 | 0.69488 | 2.180564 | 1.644223 | 3.863374 | 1.343202 | 0.553709 | 0.800028 | 1.425244 | 1.117917 | 0.442589 | 0.442589 | 0.442589 | 0.742893 | 0.998259 | 1 | 0.445025 | 0.442589 | 0.442589 | 0.442589 | 0.442589 | 0.76552 | 0.442589 | 0.864305 | 1.593315 | 0.442589
941 | 1-eicosadienoylglycerophosphocholine* | Lipid | Lysolipid | 33871 | LC/MS Pos | 5696 | 548.3 |  |  |  |  | 0.219249 | 2.012025 | 0.219249 | 1.079709 | 1.102291 | 1.6212 | 0.954161 | 1.538111 | 1.045839 | 1.47657 | 1.403954 | 0.55635 | 1.173546 | 1.215191 | 1.530613 | 0.800396 | 1.153714 | 1.486952 | 1.337219 | 0.7756 | 0.239025 | 0.904485 | 0.793431 | 1.143765 | 0.280221 | 0.687033 | 0.454982 | 1.287968 | 0.728314 | 0.923706 | 0.35482 | 0.673797 | 4.46628 | 0.655798 | 0.811129 | 0.939963 | 0.219249 | 0.579765 | 1.176901 | 1.060037
942 | 1-eicosatrienoylglycerophosphocholine* | Lipid | Lysolipid | 33821 | LC/MS Pos | 5600 | 546.4 |  |  |  |  | 0.172482 | 2.774889 | 0.172482 | 0.801551 | 0.172482 | 2.455109 | 0.172482 | 0.471207 | 0.958485 | 2.595927 | 3.363629 | 0.782268 | 3.702171 | 0.172482 | 3.621884 | 1.044503 | 2.029266 | 1.268205 | 5.280053 | 1.822893 | 0.574463 | 1 | 1.457584 | 0.997047 | 0.244561 | 0.284135 | 0.566978 | 0.955872 | 1.041515 | 1.690703 | 0.868981 | 0.413182 | 0.172482 | 1.132208 | 0.856005 | 0.736985 | 0.177201 | 1.035799 | 2.100338 | 0.527903
933 | 1-heptadecanoylglycerophosphocholine | Lipid | Lysolipid | 33957 | LC/MS Pos | 5750 | 510.4 | 50930-23-9; |  |  | HMDB12108 | 0.057025 | 1.897258 | 0.073488 | 1.092566 | 0.057025 | 2.104454 | 0.057025 | 0.834854 | 0.420063 | 1.044935 | 1.882804 | 0.427536 | 1 | 0.057025 | 1.803468 | 0.904306 | 1.350626 | 0.67068 | 1.845699 | 0.90151 | 0.326042 | 0.763101 | 0.465528 | 0.961463 | 0.429054 | 1.40691 | 1.397197 | 1.072769 | 1.996328 | 1.105962 | 0.751254 | 0.87032 | 0.057025 | 1.001839 | 1.237034 | 1.073511 | 0.152286 | 0.905835 | 1.723636 | 1
913 | 1-heptadecanoylglycerophosphoethanolamine* | Lipid | Lysolipid | 37419 | LC/MS Neg | 6029 | 466.3 |  |  |  |  | 1.752601 | 0.43646 | 0.247112 | 0.385737 | 0.763252 | 0.449853 | 0.370237 | 1.018592 | 0.425927 | 0.247112 | 0.453923 | 0.610297 | 1.126349 | 0.592595 | 1.100214 | 0.594784 | 0.535766 | 1.039299 | 1.765429 | 1 | 0.806092 | 0.884877 | 0.718615 | 1.24789 | 1.365243 | 1.267614 | 1.469135 | 1.138584 | 0.418171 | 1.269989 | 1.345047 | 1.454728 | 2.106951 | 0.595438 | 1.42358 | 1.630835 | 0.899786 | 0.766892 | 1.263093 | 1.033983
938 | 1-linoleoylglycerophosphocholine | Lipid | Lysolipid | 34419 | LC/MS Pos | 5574 | 520.4 |  | 11988421 | C04100 |  | 0.151904 | 4.263816 | 0.104041 | 2.872277 | 0.478869 | 4.486058 | 0.117012 | 1.120595 | 0.509085 | 1 | 1.219137 | 0.471452 | 0.991486 | 0.034007 | 2.844677 | 0.560052 | 1.450441 | 0.972633 | 3.120181 | 0.994576 | 0.385593 | 0.86173 | 1.222875 | 0.80513 | 0.484789 | 1.058892 | 1.290124 | 1.457729 | 2.208681 | 2.259511 | 1.053825 | 0.750778 | 0.034007 | 1.087365 | 1.008514 | 0.736297 | 0.157232 | 1.144504 | 2.208616 | 0.545312
917 | 1-linoleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 32635 | LC/MS Neg | 5725 | 476.3 |  |  |  | HMDB11507 | 3.721288 | 1.477503 | 0.429733 | 1.425634 | 2.057419 | 1.246292 | 0.647499 | 2.155962 | 0.545133 | 0.451834 | 0.650611 | 0.758288 | 1.147551 | 0.661701 | 1.468994 | 0.701654 | 0.58881 | 1.094931 | 1.900745 | 1.032892 | 0.868608 | 0.769853 | 0.684271 | 1.252954 | 1.369237 | 1.162941 | 0.866111 | 1.264505 | 0.206474 | 1.076621 | 1.131392 | 0.967108 | 1.135005 | 0.761764 | 1.263301 | 0.866467 | 0.660201 | 0.840226 | 1.396423 | 0.596517
957 | 1-linoleoylglycerophosphoinositol* | Lipid | Lysolipid | 36594 | LC/MS Neg | 5487 | 595.3 |  |  |  |  | 4.939181 | 2.756526 | 0.700194 | 2.638951 | 3.603731 | 2.104854 | 1.615451 | 2.944731 | 0.49114 | 0.479731 | 0.609631 | 0.654209 | 2.468449 | 0.5867 | 1.819548 | 0.575246 | 0.646941 | 0.804271 | 0.962509 | 1.049642 | 0.482382 | 0.958397 | 0.536889 | 0.973594 | 1.037796 | 1.914501 | 1.254356 | 1.546638 | 0.1943 | 0.1943 | 0.644726 | 0.828443 | 0.883028 | 1 | 1.201007 | 1.287863 | 1.037491 | 0.871955 | 3.000388 | 1.483928
60 | 1-methylimidazoleacetate | Amino acid | Histidine metabolism | 32350 | LC/MS Pos | 845 | 141.1 | 2625-49-2 ; | 75810 | C05828 | HMDB02820 | 1.417889 | 0.640443 | 0.544936 | 0.994482 | 1.083072 | 0.343065 | 0.343065 | 1.356614 | 1.085811 | 0.873836 | 1.755722 | 1.08299 | 1.007085 | 1.01203 | 1.730386 | 0.490771 | 1.128523 | 1.130895 | 0.967707 | 1.138192 | 0.752149 | 1.490403 | 0.633866 | 1.238039 | 1.850484 | 0.737454 | 1.323069 | 1.041705 | 0.702967 | 1.178604 | 0.343065 | 0.664777 | 0.611808 | 0.590017 | 0.992915 | 0.660881 | 0.827341 | 1.005518 | 0.650057 | 0.614877
926 | 1-myristoylglycerophosphocholine | Lipid | Lysolipid | 35626 | LC/MS Pos | 5481 | 468.3 | 20559-16-4; | 460604 |  | HMDB10379 | 0.237234 | 0.960942 | 0.237234 | 0.941554 | 0.237234 | 1.063429 | 0.237234 | 0.478143 | 0.409234 | 0.77082 | 1.405915 | 1.074474 | 1.182485 | 0.237234 | 1.326064 | 0.881393 | 1.010612 | 0.997024 | 0.95119 | 1.000929 | 0.237234 | 1 | 0.515744 | 0.906957 | 0.554805 | 2.152059 | 0.643383 | 1.119782 | 1.432832 | 1.270385 | 1.156042 | 1.025136 | 0.237234 | 1.034855 | 1.204411 | 0.812004 | 0.237234 | 1.158998 | 0.989388 | 0.953583
974 | 1-oleoylglycerol (1-monoolein) | Lipid | Monoacylglycerol | 21184 | GC/MS | 2181.2 | 397.4 | 111-03-5; | 5283468 |  | HMDB11567 | 1.003965 | 0.418736 | 0.735738 | 0.932747 | 0.906094 | 0.418736 | 0.418736 | 0.98641 | 1.270956 | 1.494683 | 1.059035 | 0.989285 | 1.268657 | 14.252706 | 1.666622 | 1.010715 | 1.244989 | 1.800304 | 1.016477 | 1.285451 | 1.010628 | 0.74666 | 0.642086 | 0.871127 | 0.889178 | 0.75805 | 0.884917 | 1.489411 | 0.996035 | 1.360585 | 0.906975 | 0.747314 | 0.591063 | 1.137674 | 1.037412 | 0.865527 | 0.971706 | 1.124364 | 1.062038 | 0.565343
936 | 1-oleoylglycerophosphocholine | Lipid | Lysolipid | 33960 | LC/MS Pos | 5700 | 522.4 | 19420-56-5; | 16081932 |  |  | 0.024942 | 1.477574 | 0.034021 | 0.871762 | 0.086573 | 1.733635 | 0.035372 | 0.444096 | 0.791623 | 1.293839 | 2.65697 | 0.746296 | 1.868244 | 0.02235 | 2.750337 | 0.966531 | 2.39806 | 0.833463 | 3.773516 | 1.648709 | 0.489037 | 1.004041 | 0.861065 | 0.801656 | 0.600705 | 1.007665 | 1.60864 | 1.068236 | 2.337061 | 1.483458 | 1.138935 | 0.642999 | 0.048971 | 0.998432 | 1.71743 | 0.832118 | 0.106908 | 1.494477 | 2.77554 | 1.001568
915 | 1-oleoylglycerophosphoethanolamine | Lipid | Lysolipid | 35628 | LC/MS Neg | 5928 | 478.3 |  | 9547071 |  | HMDB11506 | 0.998234 | 0.410918 | 0.210957 | 0.328096 | 0.617821 | 0.36792 | 0.235218 | 0.747665 | 0.689725 | 0.574819 | 0.828913 | 0.855444 | 1.657028 | 1.217569 | 1.290346 | 0.842343 | 0.647294 | 1.197374 | 1.878054 | 1.2521 | 1.001766 | 0.855354 | 0.647569 | 1.354579 | 1.356091 | 0.999897 | 1.122538 | 1.038051 | 0.332796 | 1.000103 | 1.242443 | 1.253849 | 1.804574 | 0.856062 | 1.324557 | 1.066936 | 0.618712 | 1.100732 | 1.351909 | 1.15764
956 | 1-oleoylglycerophosphoinositol* | Lipid | Lysolipid | 36602 | LC/MS Neg | 5577 | 597.4 |  |  |  |  | 1.964037 | 0.398809 | 0.089476 | 0.244168 | 0.493102 | 0.298442 | 0.212074 | 0.545149 | 0.6241 | 0.900758 | 0.982131 | 1.116249 | 2.123633 | 0.810353 | 2.856968 | 0.961069 | 0.667043 | 1.101872 | 4.586504 | 1.374696 | 1.017869 | 1.068182 | 0.770091 | 0.700441 | 2.25143 | 1.617952 | 0.745146 | 0.778259 | 0.654855 | 0.935626 | 0.959216 | 1.175411 | 2.474774 | 1.038931 | 2.267308 | 1.746011 | 1.392659 | 1.231604 | 3.770575 | 1.133818
931 | 1-palmitoleoylglycerophosphocholine* | Lipid | Lysolipid | 33230 | LC/MS Pos | 5524 | 494.3 |  |  |  |  | 0.05696 | 0.980768 | 0.064757 | 0.840265 | 0.160648 | 1.380866 | 0.065657 | 0.526196 | 0.457785 | 0.751781 | 1.644081 | 0.623544 | 1.252189 | 0.05696 | 1.884941 | 0.841725 | 1.615694 | 0.973769 | 2.118541 | 1.350501 | 0.377821 | 1.115674 | 0.950301 | 1.323727 | 0.772304 | 1.473225 | 1.555201 | 1.224553 | 2.290162 | 1.690585 | 1.049699 | 0.980653 | 0.064875 | 1.174243 | 1.428856 | 1 | 0.127323 | 1.436874 | 2.138557 | 0.929039
911 | 1-palmitoleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34565 | LC/MS Neg | 5661 | 450.4 |  |  |  |  | 1.336164 | 0.458124 | 0.287981 | 0.370827 | 0.817748 | 0.51531 | 0.240488 | 0.753395 | 0.431066 | 0.434639 | 0.674168 | 0.734287 | 1.074844 | 0.959341 | 1.179337 | 0.518919 | 0.701655 | 1.263691 | 1.644185 | 1.074588 | 1.154462 | 1.254022 | 0.640696 | 1.563648 | 0.963449 | 1.361532 | 1.091421 | 1.175541 | 0.426456 | 1.414303 | 1.423952 | 1.212862 | 1.318916 | 1.007259 | 1.036552 | 1.310166 | 0.643448 | 0.992741 | 1.197337 | 0.90772
970 | 1-palmitoylglycerol (1-monopalmitin) | Lipid | Monoacylglycerol | 21127 | GC/MS | 2119.5 | 371.3 | 542-44-9; | 14900 |  |  | 1.171397 | 0.727173 | 1.095925 | 0.880213 | 1.32444 | 0.897186 | 0.834136 | 1.034783 | 0.685875 | 0.715562 | 0.657726 | 0.492894 | 0.734563 | 1.748645 | 0.813365 | 0.743333 | 1.193736 | 1.487864 | 0.895331 | 0.940698 | 1.138324 | 0.965217 | 0.885629 | 1.084023 | 1.012104 | 1.160661 | 1.013541 | 1.370869 | 0.993519 | 1.515955 | 1.12264 | 0.893729 | 0.925472 | 1.276241 | 0.819908 | 1.164101 | 1.056605 | 1.310818 | 1.006481 | 0.591229
929 | 1-palmitoylglycerophosphocholine | Lipid | Lysolipid | 33955 | LC/MS Pos | 5671 | 496.4 | 17364-16-8; | 86554 |  |  | 0.05686 | 1.643461 | 0.078995 | 1.071428 | 0.204756 | 1.67381 | 0.099661 | 0.70744 | 0.726286 | 0.90724 | 1.768538 | 0.604792 | 1.3191 | 0.020023 | 1.497886 | 0.637131 | 1.585829 | 0.809045 | 1.698577 | 1.291167 | 0.546651 | 0.996564 | 0.736593 | 0.785984 | 0.865914 | 1.159005 | 1.505967 | 1.023294 | 1.588978 | 1.2959 | 1.134086 | 0.981532 | 0.088308 | 1.003436 | 1.422751 | 1.154432 | 0.178039 | 1.192798 | 1.634459 | 0.918267
909 | 1-palmitoylglycerophosphoethanolamine | Lipid | Lysolipid | 35631 | LC/MS Neg | 5940 | 452.3 |  | 9547069 |  | HMDB11503 | 1.337707 | 0.649422 | 0.331063 | 0.546387 | 0.836533 | 0.568343 | 0.416072 | 1.023707 | 0.566503 | 0.573177 | 0.569125 | 0.75821 | 1.072812 | 0.762344 | 0.94631 | 0.60595 | 0.577948 | 0.951297 | 1.246482 | 1.061507 | 1.302354 | 0.976293 | 0.657779 | 1.162878 | 1.613109 | 1.38513 | 1.576071 | 1.326803 | 0.525167 | 1.331606 | 1.422873 | 1.538366 | 2.279733 | 0.936855 | 1.101587 | 1.569672 | 0.950465 | 1.092172 | 1.049535 | 1.292114
951 | 1-palmitoylglycerophosphoinositol* | Lipid | Lysolipid | 35305 | LC/MS Neg | 5573 | 571.3 |  |  |  |  | 2.544593 | 0.870161 | 0.261315 | 0.578534 | 1.136623 | 0.64774 | 0.4358 | 0.83697 | 0.485923 | 0.872614 | 0.802544 | 0.877398 | 1.737527 | 1.082241 | 1.713707 | 1.032987 | 0.532383 | 0.894079 | 3.605084 | 1.494998 | 0.863377 | 1.211155 | 0.688335 | 1.377657 | 2.184931 | 1.552795 | 0.705947 | 0.861256 | 0.503048 | 1.144372 | 0.65579 | 1.301746 | 1.172346 | 0.828689 | 1.512956 | 1.60128 | 1.188379 | 0.967013 | 2.035711 | 1.157684
964 | 1-palmitoylplasmenylethanolamine* | Lipid | Lysolipid | 39270 | LC/MS Neg | 6153 | 436.4 |  |  |  |  | 0.941127 | 0.254095 | 0.254095 | 0.254095 | 0.817885 | 0.254095 | 0.254095 | 0.346135 | 0.71589 | 0.973961 | 1.200131 | 1.110178 | 3.79897 | 2.667775 | 1.983382 | 0.886252 | 0.831721 | 1.169728 | 3.635087 | 1.138218 | 0.940521 | 0.846336 | 0.741942 | 1.351754 | 1.843425 | 0.713053 | 0.907513 | 1.026039 | 0.557007 | 0.863835 | 1.058873 | 1.203809 | 1.568469 | 1.170643 | 1.828088 | 0.683801 | 0.715836 | 1.267636 | 2.2052 | 0.928673
928 | 1-pentadecanoylglycerophosphocholine* | Lipid | Lysolipid | 37418 | LC/MS Pos | 5563 | 482.3 |  |  |  |  | 0.097935 | 1.327549 | 0.097935 | 0.097935 | 0.097935 | 1.265726 | 0.097935 | 0.097935 | 0.422697 | 0.880372 | 1.01224 | 0.632826 | 0.558378 | 0.097935 | 1.694977 | 0.822085 | 0.99203 | 0.94291 | 1.479009 | 1.042705 | 0.317596 | 0.097935 | 0.707647 | 0.777737 | 0.490045 | 1.661235 | 1.320795 | 0.097935 | 2.159637 | 1.699917 | 0.614608 | 1.019933 | 0.097935 | 1.104304 | 1.00797 | 0.980067 | 0.097935 | 1.321247 | 1.372239 | 0.82195
972 | 1-stearoylglycerol (1-monostearin) | Lipid | Monoacylglycerol | 21188 | GC/MS | 2186.6 | 399.4 | 123-94-4; | 24699 | D01947 |  | 1.151428 | 0.979961 | 1.205716 | 0.958641 | 1.129801 | 0.997403 | 0.98481 | 1.046261 | 0.668669 | 0.776016 | 0.702205 | 0.619685 | 0.867676 | 0.85415 | 0.599221 | 0.552399 | 1.334469 | 1.352892 | 0.944317 | 1.034058 | 1.242459 | 0.942554 | 0.954976 | 1.034395 | 1.142652 | 1.219859 | 0.988011 | 1.006744 | 1.028887 | 1.206877 | 1.213341 | 0.854111 | 1.011989 | 1.192846 | 0.87962 | 1.002597 | 1.029733 | 1.143028 | 0.835991 | 0.802594
934 | 1-stearoylglycerophosphocholine | Lipid | Lysolipid | 33961 | LC/MS Pos | 5844 | 524.4 | 19420-57-6; | 497299 |  |  | 0.051668 | 2.216109 | 0.078464 | 1.412614 | 0.238087 | 2.364072 | 0.086772 | 0.824241 | 0.706749 | 1.287517 | 2.792446 | 0.834598 | 2.249982 | 0.031034 | 2.503193 | 1.015055 | 2.463059 | 0.716875 | 3.728939 | 1.409417 | 0.518119 | 0.984945 | 0.797098 | 0.745315 | 0.794684 | 1.33477 | 2.223035 | 0.905056 | 3.045522 | 1.156882 | 1.202902 | 0.856351 | 0.0638 | 1.143864 | 2.09018 | 0.844249 | 0.154168 | 1.402004 | 2.487692 | 0.883563
914 | 1-stearoylglycerophosphoethanolamine | Lipid | Lysolipid | 34416 | LC/MS Neg | 6200 | 480.4 | 69747-55-3; | 9547068 |  | HMDB11130 | 1.809521 | 0.668818 | 0.414682 | 0.509433 | 1.017598 | 0.6365 | 0.563183 | 1.0842 | 0.53247 | 0.47792 | 0.587213 | 0.703513 | 1.342506 | 0.751494 | 0.982402 | 0.609686 | 0.778759 | 1.055337 | 2.128567 | 1.239661 | 0.784732 | 0.905431 | 0.870364 | 1.119365 | 1.851242 | 1.217419 | 1.358638 | 0.993708 | 0.555912 | 1.295375 | 1.656331 | 1.539705 | 2.102468 | 0.990288 | 1.729104 | 1.164471 | 0.861816 | 1.006292 | 1.771819 | 1.069435
925 | 1-stearoylglycerophosphoglycerol | Lipid | Lysolipid | 34437 | LC/MS Neg | 5826 | 511.4 |  |  |  |  | 2.986173 | 0.488168 | 0.364996 | 0.288486 | 0.917608 | 0.361425 | 0.302433 | 0.744997 | 0.53494 | 1.30021 | 1.082392 | 0.698959 | 4.530901 | 1.564579 | 2.566528 | 0.808609 | 0.239096 | 1.473757 | 9.165744 | 1.471874 | 1.167297 | 1.016518 | 0.403843 | 1.658483 | 4.183383 | 0.983482 | 0.625097 | 1.619285 | 0.116615 | 1.645123 | 0.586143 | 1.01799 | 1.980488 | 1.689517 | 3.236173 | 0.979188 | 0.829774 | 0.95846 | 4.592251 | 0.643324
954 | 1-stearoylglycerophosphoinositol | Lipid | Lysolipid | 19324 | LC/MS Neg | 5800 | 599.4 |  |  |  |  | 2.494535 | 1.008714 | 0.545944 | 0.747561 | 1.017464 | 0.806923 | 0.78082 | 1.122998 | 0.493379 | 0.785878 | 0.981329 | 0.634598 | 1.656242 | 0.617916 | 1.778436 | 0.699096 | 0.565933 | 0.974916 | 3.508815 | 0.937587 | 0.889149 | 1.056572 | 0.810853 | 0.929777 | 3.025285 | 1.439999 | 0.982536 | 1.106249 | 0.613381 | 1.21614 | 0.881395 | 1.215485 | 2.395451 | 0.991286 | 2.7663 | 1.369221 | 1.404481 | 1.040662 | 2.663527 | 1.166579
71 | 2-aminoadipate | Amino acid | Lysine metabolism | 6146 | GC/MS | 1686.5 | 260.1 | 542-32-5;1118-90-7; | 469 | C00956 | HMDB00510 | 1.339751 | 2.206892 | 1.992743 | 1.78485 | 3.019435 | 2.80305 | 1.773816 | 0.971792 | 0.656128 | 1.262076 | 0.963488 | 1.333449 | 0.955205 | 0.602736 | 1.358124 | 1.704167 | 1.199496 | 1 | 0.606255 | 0.85222 | 0.76579 | 1.095226 | 0.896802 | 0.592146 | 1.037091 | 2.966456 | 1.083885 | 0.925737 | 1.207016 | 0.512116 | 0.718755 | 0.883242 | 0.596002 | 0.794222 | 1.036512 | 0.512116 | 0.544575 | 1.026813 | 0.741543 | 0.690182
263 | 2-aminobutyrate | Amino acid | Butanoate metabolism | 1577 | GC/MS | 1215.7 | 130 | 1492-24-6; | 4396916971251 | C02261 | HMDB00650 | 1.769624 | 1.240203 | 1.362401 | 1.166526 | 2.280081 | 1.491183 | 1.393633 | 1.408892 | 0.853693 | 0.974039 | 0.867619 | 1.002474 | 0.814279 | 0.959176 | 1.193374 | 1.125057 | 1.034254 | 0.866018 | 0.774677 | 0.621531 | 0.965746 | 0.997526 | 1.064992 | 0.907125 | 0.953965 | 1.650803 | 1.324124 | 0.76106 | 1.35123 | 1.209877 | 0.941081 | 1.259119 | 0.686556 | 0.755032 | 1.162561 | 1.09376 | 0.908886 | 0.775869 | 0.837375 | 0.768135
945 | 2-arachidonoylglycerophosphocholine* | Lipid | Lysolipid | 35256 | LC/MS Pos | 5524 | 544.3 |  |  |  |  | 0.191075 | 5.174103 | 0.338611 | 4.784832 | 0.662961 | 7.087273 | 0.381817 | 1.766709 | 2.699311 | 5.118232 | 10.147316 | 1.726861 | 8.015991 | 0.059662 | 10.415916 | 2.955993 | 1.582812 | 0.904017 | 3.684349 | 0.986062 | 0.588357 | 1.013938 | 1.225263 | 1.138879 | 0.445304 | 0.619006 | 0.774737 | 0.737213 | 1.413794 | 0.91629 | 0.51635 | 0.391573 | 0.065404 | 1.132841 | 1.330811 | 0.604207 | 0.153831 | 0.772182 | 1.524675 | 0.467651
920 | 2-arachidonoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34656 | LC/MS Pos | 5525 | 502.3 |  |  |  |  | 0.133614 | 3.431473 | 0.309514 | 3.684379 | 0.575011 | 4.277984 | 0.443768 | 1.528831 | 1.772308 | 2.986504 | 7.219125 | 1.702345 | 4.169781 | 0.127703 | 5.497478 | 2.5339 | 1.392815 | 0.890678 | 2.284199 | 1 | 0.531972 | 1.252287 | 0.965561 | 1.079053 | 0.4909 | 0.624283 | 1.047594 | 0.689666 | 1.034439 | 0.705912 | 0.491001 | 0.516271 | 0.127703 | 0.931093 | 1.256505 | 0.75762 | 0.149129 | 0.842495 | 1.392804 | 0.624021
960 | 2-arachidonoylglycerophosphoinositol* | Lipid | Lysolipid | 38077 | LC/MS Neg | 5456 | 619.3 |  |  |  |  | 12.135157 | 0.709268 | 0.46751 | 0.991346 | 0.169407 | 1.008654 | 0.737483 | 2.206718 | 1.027853 | 1.137532 | 0.786222 | 1.161442 | 1.911026 | 0.955922 | 2.57126 | 1.490972 | 0.955708 | 1.235171 | 7.307867 | 0.772995 | 1.019506 | 0.536106 | 0.811728 | 1.073062 | 2.581287 | 1.275647 | 0.650672 | 1.243069 | 0.169407 | 0.808022 | 0.169407 | 0.739021 | 0.474923 | 0.63424 | 2.658606 | 1.239784 | 0.980494 | 0.478327 | 3.75478 | 0.612672
1162 | 2'-deoxycytidine | Nucleotide | Pyrimidine metabolism, cytidine containing | 15949 | LC/MS Pos | 1256 | 228 | 951-77-9; | 13711 | C00881 | HMDB00014 | 1.26707 | 1 | 0.920783 | 1.019937 | 0.597099 | 1.360644 | 0.807945 | 0.839586 | 0.806487 | 0.738783 | 1.23029 | 1.357803 | 1.251422 | 0.434083 | 1.284548 | 1.528318 | 1.522145 | 0.842123 | 1.323649 | 1.303113 | 1.445542 | 1.21282 | 0.593908 | 0.434083 | 0.529591 | 0.434083 | 1.816762 | 0.460179 | 0.526151 | 0.709795 | 0.687885 | 1.559904 | 1.163902 | 0.434083 | 1.079217 | 1.274317 | 0.496232 | 0.858361 | 0.796349 | 0.873229
1163 | 2'-deoxycytidine 5'-monophosphate | Nucleotide | Pyrimidine metabolism, cytidine containing | 533 | LC/MS Pos | 1132 | 307.9 | 1032-65-1; | 7058169 | C00239 | HMDB01202 | 1.186969 | 1 | 1.231929 | 0.921522 | 0.738575 | 1.438856 | 0.964858 | 1.05736 | 0.943758 | 0.440005 | 0.728929 | 0.966952 | 1.143598 | 0.440005 | 1.104722 | 1.315389 | 0.826825 | 1.067704 | 1.123671 | 1.020409 | 1.088102 | 0.87123 | 0.795049 | 1.145278 | 1.099286 | 1.429231 | 1.035142 | 0.732063 | 0.884146 | 0.693968 | 0.807769 | 1.163475 | 1.0698 | 0.750675 | 1.11192 | 1.235628 | 0.618552 | 0.709614 | 0.77587 | 0.844998
1129 | 2'-deoxyguanosine | Nucleotide | Purine metabolism, guanine containing | 1411 | LC/MS Pos | 1728 | 268 | 961-07-9; | 187790 | C00330 | HMDB00085 | 0.398139 | 0.565979 | 0.7938 | 0.968478 | 0.776032 | 1.111108 | 1.043946 | 0.73572 | 1 | 1.493951 | 0.927203 | 1.826597 | 1.050592 | 1.053052 | 0.988391 | 1.155988 | 1.00841 | 0.514982 | 1.764811 | 1.264651 | 1.667018 | 0.883052 | 1.014014 | 1.004655 | 0.99699 | 0.977857 | 1.246994 | 0.581188 | 0.844716 | 1.486258 | 0.991366 | 1.194931 | 1.028496 | 1.000785 | 1.262539 | 0.96393 | 0.398139 | 0.819537 | 0.82434 | 0.999215
1100 | 2'-deoxyinosine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 15076 | LC/MS Pos | 1750 | 252.9 | 890-38-0; | 65058 | C05512 | HMDB00071 | 1.339469 | 1.15461 | 0.711488 | 0.663593 | 0.729818 | 1.135084 | 1.363877 | 0.415104 | 1.147298 | 1.129121 | 0.878594 | 1.614858 | 0.967233 | 1.113331 | 0.887163 | 0.841385 | 0.6938 | 0.864464 | 1.032767 | 1.001456 | 1.556524 | 0.998543 | 1.17785 | 0.558074 | 0.917065 | 1.120741 | 1.249428 | 1.356307 | 0.757418 | 1.486892 | 0.91253 | 1.070773 | 1.465621 | 0.646269 | 1.395441 | 0.709116 | 0.770054 | 0.863289 | 1.427579 | 0.969555
949 | 2-docosahexaenoylglycerophosphocholine* | Lipid | Lysolipid | 35883 | LC/MS Pos | 5507 | 568.3 |  |  |  |  | 0.094196 | 2.543465 | 0.168523 | 2.158059 | 0.33116 | 2.773159 | 0.172393 | 0.660772 | 0.52183 | 1 | 2.042636 | 0.270737 | 1.848091 | 0.071487 | 2.533593 | 0.449731 | 0.976205 | 0.458341 | 2.420335 | 0.584084 | 0.308147 | 0.544738 | 0.731057 | 0.530177 | 1.023795 | 1.770257 | 2.359828 | 2.084789 | 3.530793 | 2.618603 | 1.390029 | 1.058113 | 0.071487 | 1.473454 | 2.583402 | 0.96236 | 0.265212 | 1.180446 | 3.314746 | 0.729736
923 | 2-docosahexaenoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34258 | LC/MS Pos | 5512 | 526.2 |  |  |  |  | 0.071357 | 1.651627 | 0.169592 | 1.941947 | 0.3295 | 1.75648 | 0.229688 | 0.768438 | 0.510297 | 0.931168 | 2.022445 | 0.482911 | 1.524215 | 0.031264 | 1.786074 | 0.619415 | 1.065294 | 0.510404 | 2.123091 | 0.691788 | 0.298569 | 0.713185 | 0.773381 | 0.715086 | 1.219124 | 2.007965 | 2.719522 | 1.648963 | 1.970797 | 1.795236 | 0.934706 | 1.346604 | 0.123572 | 1.461992 | 2.488159 | 1.05094 | 0.209422 | 1.235782 | 2.431253 | 0.949061
922 | 2-docosapentaenoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34875 | LC/MS Pos | 5548 | 528.2 |  |  |  |  | 0.38078 | 1.251943 | 0.434873 | 1.717589 | 0.45295 | 1.09897 | 0.38078 | 0.532098 | 0.38078 | 0.54587 | 1.86277 | 0.385112 | 0.945706 | 0.38078 | 1.321505 | 0.38078 | 3.048778 | 2.053344 | 6.50942 | 1.89845 | 1 | 2.580079 | 2.676004 | 2.004619 | 0.801347 | 0.645315 | 1.865983 | 0.732664 | 0.974851 | 0.912546 | 0.639245 | 0.470921 | 0.387334 | 1.610012 | 1.995943 | 0.816604 | 0.525615 | 1.715389 | 3.263913 | 1
943 | 2-eicosatrienoylglycerophosphocholine* | Lipid | Lysolipid | 35884 | LC/MS Pos | 5565 | 546.3 |  |  |  |  | 0.147156 | 2.855417 | 0.147156 | 1.189358 | 0.147156 | 2.781327 | 0.147156 | 0.396794 | 0.494551 | 1.698035 | 1.130271 | 0.600306 | 1.159855 | 0.147156 | 1.932905 | 0.713485 | 1.057283 | 1 | 3.55096 | 1.409811 | 0.594088 | 1.143259 | 1 | 1.069766 | 0.34381 | 0.578306 | 0.614328 | 0.933248 | 1.000362 | 1.421689 | 0.55375 | 0.550579 | 0.147156 | 1.248172 | 0.799571 | 0.796099 | 0.147156 | 0.982947 | 1.754622 | 0.785825
229 | 2-hydroxybutyrate (AHB) | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 21044 | GC/MS | 1169.4 | 130.9 | 3347-90-8; | 440864 | C05984 | HMDB00008 | 2.381974 | 1.803442 | 1.559739 | 0.663899 | 1.091286 | 1.793261 | 1.594253 | 1.145114 | 0.818658 | 1.210602 | 1.170511 | 0.949106 | 0.805972 | 0.745341 | 0.746511 | 0.586338 | 1.176891 | 1.050894 | 0.831697 | 0.659126 | 1.04965 | 1.170867 | 1.11106 | 0.349506 | 0.961394 | 1.201029 | 0.907006 | 0.880894 | 1.038606 | 1.150379 | 0.956515 | 0.55687 | 0.914887 | 1.064556 | 0.747924 | 1.256597 | 1.18737 | 0.624268 | 0.78841 | 0.626956
714 | 2-hydroxyglutarate | Lipid | Fatty acid, dicarboxylate | 37253 | GC/MS | 1576 | 247 | 40951-21-1; | 43 | C02630 | HMDB00606 | 1.604112 | 1.69271 | 1.226943 | 0.93941 | 0.758745 | 1.10148 | 0.909339 | 1.460468 | 1.024758 | 0.973508 | 0.871032 | 0.910441 | 0.988804 | 0.867835 | 1.10421 | 0.648373 | 1.175743 | 0.999446 | 0.8475 | 1.012762 | 1.326149 | 0.903542 | 0.993732 | 1.179844 | 1.040137 | 1.356618 | 1.009585 | 1.174345 | 1.239444 | 1.000554 | 0.967082 | 0.985844 | 0.737782 | 0.830106 | 0.759849 | 1.070455 | 1.006268 | 1.268407 | 0.68834 | 0.892651
191 | 2-hydroxyisobutyrate | Amino acid | [NAME], leucine and isoleucine metabolism | 22030 | GC/MS | 1107.5 | 130.9 | 594-61-6; | 11671 |  | HMDB00729 | 0.487575 | 0.487575 | 0.982435 | 0.684445 | 0.487575 | 1.007051 | 0.559011 | 0.487575 | 0.840153 | 0.487575 | 1.154343 | 1.034395 | 0.828996 | 0.728075 | 1.309415 | 0.487575 | 1.162779 | 0.646102 | 0.487575 | 0.792428 | 0.680603 | 0.487575 | 1.51137 | 1 | 0.838418 | 0.487575 | 1.022281 | 0.979859 | 1.256329 | 1.294125 | 1.017565 | 1.057188 | 0.593296 | 0.835677 | 0.932854 | 0.487575 | 1.384905 | 1.241194 | 1.093927 | 1.000658
704 | 2-hydroxystearate | Lipid | Fatty acid, monohydroxy | 17945 | LC/MS Neg | 5705 | 299.4 | 629-22-1; | 69417 | C03045 |  | 1.466419 | 0.984454 | 0.885398 | 1.293477 | 1.067865 | 0.618738 | 1.377486 | 1.746677 | 0.405906 | 0.358947 | 0.545821 | 0.700937 | 0.922738 | 0.961626 | 1.079385 | 0.572371 | 0.585851 | 0.5976 | 3.185602 | 0.630545 | 0.972098 | 1.449254 | 0.358947 | 1.208913 | 1.714413 | 1.283749 | 0.894591 | 0.912178 | 1.067845 | 1 | 0.588026 | 1.519129 | 2.779684 | 0.759956 | 1.43801 | 2.352111 | 0.542941 | 1.864798 | 1.027902 | 1.722282
939 | 2-linoleoylglycerophosphocholine* | Lipid | Lysolipid | 35257 | LC/MS Pos | 5544 | 520.4 |  |  |  |  | 0.175508 | 4.103369 | 0.238598 | 3.869791 | 0.549608 | 4.572114 | 0.254755 | 1.615943 | 0.437763 | 0.954412 | 1.688291 | 0.409258 | 1.049957 | 0.058735 | 1.86488 | 0.550212 | 1.105335 | 0.764158 | 2.373497 | 0.985922 | 0.490275 | 0.91456 | 1.167936 | 1.006316 | 0.645311 | 1 | 1.427534 | 1.433953 | 2.391298 | 2.129649 | 0.950043 | 0.73632 | 0.058735 | 1.38917 | 1.203521 | 0.895383 | 0.237184 | 1.23462 | 1.905965 | 0.655553
918 | 2-linoleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 36593 | LC/MS Neg | 5650 | 476.4 |  |  |  |  | 5.169993 | 1.932623 | 1.162513 | 1.746578 | 3.220881 | 1.602214 | 1.446193 | 2.670638 | 0.304598 | 0.387856 | 0.479798 | 0.470877 | 0.810823 | 0.305823 | 1.108041 | 0.580191 | 0.638202 | 1.061433 | 1.782554 | 0.797052 | 0.988723 | 0.784809 | 0.596519 | 1.139107 | 1.211656 | 1.28875 | 0.96985 | 1.067625 | 0.287706 | 1.094126 | 1.048817 | 0.938567 | 0.923961 | 0.559263 | 1.011277 | 1.096051 | 0.755094 | 0.625142 | 1.14119 | 0.663851
202 | 2-methylbutyroylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 35431 | LC/MS Pos | 2439 | 246.1 | 31023-25-3; | 6426901 |  | HMDB00378 | 0.565329 | 0.55729 | 0.92641 | 0.479325 | 0.324163 | 0.785257 | 0.955909 | 0.618617 | 0.646269 | 0.868429 | 0.790731 | 1.812019 | 1.02048 | 0.586072 | 0.642838 | 1.119924 | 1.238656 | 0.709548 | 1.050027 | 2.094563 | 1.335923 | 1.64421 | 0.598222 | 0.591285 | 1.18071 | 1.414943 | 2.213626 | 0.59546 | 1.005528 | 0.99696 | 0.994472 | 2.861836 | 1.523527 | 1.00304 | 2.185507 | 1.451582 | 0.48886 | 1.493176 | 1.146231 | 1.479192
937 | 2-oleoylglycerophosphocholine* | Lipid | Lysolipid | 35254 | LC/MS Pos | 5640 | 522.4 |  |  |  |  | 0.037777 | 1.455985 | 0.041939 | 0.751905 | 0.111372 | 1.345699 | 0.067036 | 0.30374 | 0.713159 | 1.753287 | 3.231431 | 0.630426 | 2.752672 | 0.037777 | 2.77619 | 0.909993 | 1.633429 | 1 | 3.144902 | 1.208795 | 0.506223 | 0.823137 | 0.845448 | 0.840436 | 0.74021 | 1.077094 | 1.875832 | 1.953917 | 2.127768 | 2.874817 | 1.154552 | 0.789418 | 0.061477 | 1.296599 | 1.388469 | 0.997872 | 0.186487 | 1.550461 | 2.510785 | 0.746691
916 | 2-oleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 35687 | LC/MS Neg | 5848 | 478.3 |  |  |  |  | 0.894889 | 0.518816 | 0.147248 | 0.36493 | 0.652997 | 0.471481 | 0.270477 | 0.863502 | 0.725858 | 0.717801 | 1.244247 | 1.068932 | 1.844052 | 1.398585 | 1.275083 | 0.852524 | 0.610955 | 1.176346 | 1.391328 | 1.267062 | 0.998062 | 0.769253 | 0.542901 | 1.251798 | 1.152622 | 1.132784 | 1.013645 | 1.239442 | 0.322066 | 1.012769 | 1.329264 | 0.980522 | 1.451176 | 0.987231 | 1.001938 | 1.096706 | 0.475997 | 1.229432 | 1.293491 | 0.951778
932 | 2-palmitoleoylglycerophosphocholine* | Lipid | Lysolipid | 35819 | LC/MS Pos | 5482 | 494.3 |  |  |  |  | 0.076562 | 0.894271 | 0.076562 | 0.968502 | 0.076562 | 1.103385 | 0.076562 | 0.362049 | 0.296109 | 1 | 1.419323 | 0.573872 | 1 | 0.076562 | 2.061558 | 0.714227 | 0.922196 | 0.755544 | 1.722815 | 1.053491 | 0.30204 | 1.066547 | 0.735491 | 0.905904 | 0.497046 | 1.480568 | 1.0448 | 1.841322 | 1.906039 | 1.9792 | 0.539675 | 1.0192 | 0.076562 | 1.487552 | 1.047311 | 0.886963 | 0.076562 | 1.415707 | 1.542619 | 0.684838
930 | 2-palmitoylglycerophosphocholine* | Lipid | Lysolipid | 35253 | LC/MS Pos | 5604 | 496.3 |  |  |  |  | 0.046061 | 1.953864 | 0.046061 | 1.044321 | 0.122706 | 1.938625 | 0.046061 | 0.400158 | 0.558863 | 1.277429 | 2.107673 | 0.686291 | 1.653611 | 0.046061 | 2.319576 | 0.850397 | 1.568749 | 0.902011 | 2.961236 | 1.220269 | 0.328706 | 1 | 0.724109 | 0.694202 | 0.427267 | 0.873626 | 1.326607 | 1.102911 | 2.47424 | 1.830119 | 0.90626 | 0.660348 | 0.046061 | 1.217152 | 1 | 0.97692 | 0.13804 | 1.321557 | 2.306238 | 0.640031
910 | 2-palmitoylglycerophosphoethanolamine* | Lipid | Lysolipid | 35688 | LC/MS Neg | 5790 | 452.3 |  |  |  |  | 0.994678 | 0.586118 | 0.313068 | 0.535186 | 0.794711 | 0.631453 | 0.388871 | 0.968785 | 0.687088 | 0.469465 | 1.207167 | 0.7124 | 1.005322 | 0.724032 | 0.987687 | 0.689293 | 0.581803 | 1.000331 | 1.012651 | 1.107764 | 1.210085 | 0.999669 | 0.698279 | 1.111687 | 1.427673 | 1.474106 | 1.639674 | 1.189764 | 0.478913 | 1.178319 | 1.652806 | 1.298784 | 2.084049 | 0.931891 | 1.118835 | 1.546011 | 0.872502 | 1.139399 | 1.042935 | 1.098736
935 | 2-stearoylglycerophosphocholine* | Lipid | Lysolipid | 35255 | LC/MS Pos | 5780 | 524.4 |  | 10208382 |  |  | 0.066793 | 1.928233 | 0.066793 | 1.358744 | 0.067691 | 2.570837 | 0.066793 | 0.538134 | 0.415834 | 1.546233 | 2.663721 | 0.500268 | 1.381149 | 0.066793 | 2.225229 | 1 | 1.439141 | 0.593394 | 2.195914 | 1.069966 | 0.261592 | 0.807776 | 0.331663 | 0.592073 | 0.373729 | 1.139449 | 0.98444 | 0.780399 | 1.472445 | 1.081632 | 0.54536 | 0.605792 | 0.066793 | 1.112802 | 1.01556 | 0.600251 | 0.066793 | 1.28989 | 1.489946 | 0.75391
955 | 2-stearoylglycerophosphoinositol* | Lipid | Lysolipid | 39223 | LC/MS Neg | 5751.6 | 599.4 |  |  |  |  | 0.951533 | 0.609832 | 0.516549 | 0.516549 | 1.15605 | 0.660011 | 0.516549 | 0.798426 | 0.716578 | 1.035595 | 0.695781 | 0.75513 | 0.516549 | 0.713286 | 0.934253 | 0.916481 | 0.529544 | 1.10496 | 0.516549 | 0.953881 | 0.920104 | 1.169005 | 1.048657 | 1.065437 | 0.516549 | 1.481033 | 1.107783 | 0.964405 | 1.048467 | 1.235372 | 1.085984 | 1.096825 | 1.145841 | 0.782199 | 0.516549 | 1.521312 | 0.516549 | 1.138986 | 0.516549 | 1.116719
100 | 3-(4-hydroxyphenyl)lactate | Amino acid | Phenylalanine & tyrosine metabolism | 32197 | LC/MS Neg | 1395 | 181.1 | 6482-98-0; | 9378 | C03672 | HMDB00755 | 1.712363 | 1.624773 | 1.53244 | 0.72594 | 1.170244 | 1.491382 | 2.08534 | 1.255608 | 1.186127 | 1.12406 | 0.994855 | 1.003281 | 1.360885 | 0.996719 | 0.856049 | 0.944735 | 1.122174 | 0.932136 | 0.926389 | 0.866503 | 0.945617 | 0.646558 | 0.770423 | 0.361178 | 1.452594 | 1.105857 | 0.911351 | 1.420603 | 1.325067 | 1.080586 | 1.003402 | 0.612822 | 0.992844 | 1.296264 | 0.50735 | 1.082016 | 0.996598 | 0.650475 | 0.81086 | 0.73401
1177 | 3-aminoisobutyrate | Nucleotide | Pyrimidine metabolism, thymine containing; [NAME], leucine and isoleucine metabolism/ | 1566 | GC/MS | 1252.2 | 101.9 | 10569-72-9; | 64956 | C05145 | HMDB03911 | 1.661232 | 1.258786 | 1.308563 | 1.731771 | 1.876289 | 1.721236 | 1.041674 | 1.689407 | 0.689552 | 0.61811 | 0.919868 | 0.882012 | 0.654381 | 0.939834 | 1.250707 | 1.48988 | 1.003374 | 0.881051 | 0.61811 | 0.61811 | 0.827801 | 0.925358 | 1 | 1 | 0.90925 | 1.563334 | 1.092216 | 0.996654 | 1.003925 | 1.322424 | 1.32078 | 1.032203 | 0.733993 | 0.844127 | 0.764805 | 0.889969 | 0.956324 | 0.746112 | 0.742206 | 1.041669
821 | 3-dehydrocarnitine* | Lipid | Carnitine metabolism | 32654 | LC/MS Pos | 1020 | 160.2 | 10457-99-5; | 6991982 | C02636 | HMDB12154 | 2.491778 | 1.642679 | 1.98795 | 1.584733 | 2.430774 | 1.528126 | 2.344572 | 2.926543 | 1.014981 | 0.136892 | 0.922921 | 0.882768 | 1.791887 | 0.54006 | 1.378854 | 0.933216 | 0.417423 | 0.895889 | 0.819134 | 0.604232 | 0.537684 | 0.331179 | 0.727348 | 0.442739 | 0.434785 | 1.644895 | 1.655615 | 1.414976 | 0.723621 | 1.526656 | 1.31831 | 1.403795 | 0.392428 | 0.551197 | 1.539418 | 1.334368 | 0.985019 | 0.988852 | 0.75992 | 1.011148
1246 | 3'-dephosphocoenzyme A | Cofactors and vitamins | Pantothenate and CoA metabolism | 18289 | LC/MS Pos | 2211 | 688 | 3633-59-8; | 444485 | C00882 | HMDB01373 | 1.381391 | 1.302224 | 1.307642 | 1.349384 | 0.881145 | 0.984199 | 1.149743 | 0.788259 | 0.759637 | 1.016093 | 0.698526 | 0.675599 | 0.985291 | 1.060597 | 0.958671 | 0.788032 | 1.062762 | 1.317617 | 0.924156 | 0.850341 | 0.924495 | 1.015801 | 1.126592 | 1.570864 | 1.014709 | 1.078423 | 1.071534 | 1.818773 | 1.109706 | 0.924834 | 0.790745 | 1.021979 | 0.898637 | 0.622782 | 1.172032 | 0.904659 | 0.983551 | 0.707875 | 1.074426 | 0.678053
903 | 3-hydroxybutyrate (BHBA) | Lipid | Ketone bodies | 542 | GC/MS | 1203.5 | 116.9 | 625-72-9; | 441 | [NAME] | HMDB00357 | 1.359784 | 0.52891 | 0.689873 | 1.000512 | 1.179858 | 0.532105 | 0.837108 | 0.851744 | 0.91399 | 0.999488 | 0.988285 | 0.763808 | 0.845225 | 1.021434 | 1.307915 | 1.257446 | 1.38495 | 1.32303 | 0.716171 | 0.834728 | 0.963254 | 1.465018 | 1.486886 | 1.530065 | 1.095429 | 1.429566 | 1.011714 | 0.992128 | 1.347516 | 1.178585 | 0.882577 | 1.041919 | 0.694663 | 0.875135 | 1.343742 | 1.07051 | 1.167441 | 0.868667 | 0.842612 | 0.640239
1339 | 3-hydroxypyridine | Xenobiotics | Chemical | 21169 | GC/MS | 1187.1 | 152 | 109-00-2; | 7971 |  |  | 1.293881 | 0.538029 | 1.080691 | 0.538029 | 0.731754 | 1.435763 | 0.922559 | 0.816209 | 0.979101 | 0.538029 | 0.651729 | 0.538029 | 0.766578 | 0.538029 | 0.538029 | 0.538029 | 1.289224 | 0.814202 | 1.801102 | 0.538029 | 1.67123 | 0.715349 | 0.733884 | 0.768826 | 0.87397 | 1.678704 | 0.690348 | 1.309575 | 1.393922 | 1.381049 | 0.538029 | 1.035939 | 1 | 1.34695 | 0.538029 | 0.964061 | 1.511095 | 1.102066 | 1.275366 | 0.836756
529 | 3-phosphoglycerate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 1414 | GC/MS | 1756 | 299 | 80731-10-8; |  | C00597 | HMDB00807 | 0.688307 | 0.741322 | 0.989444 | 0.867589 | 0.50874 | 0.633681 | 0.8628 | 0.832565 | 0.688878 | 0.553978 | 0.79082 | 0.791911 | 0.785223 | 0.642493 | 0.799802 | 0.919596 | 1.279326 | 1.041311 | 0.963181 | 0.905524 | 1.234745 | 1.274129 | 1.053484 | 1.06155 | 1.010556 | 1.786221 | 1.363747 | 0.958689 | 1.160374 | 1.108883 | 1.176464 | 1.082605 | 1.471874 | 1.312935 | 1.615685 | 1.311064 | 0.939783 | 1.190716 | 1.367315 | 1.392226
247 | 5-aminovalerate | Amino acid | Urea cycle; arginine-, proline-, metabolism | 18319 | GC/MS | 1620.8 | 174 | 660-88-8; | 6992101138 | C00431 | HMDB03355 | 1.521247 | 0.963034 | 1.260008 | 0.92609 | 0.791301 | 1.066388 | 1.409276 | 1.561119 | 0.36027 | 0.61856 | 0.736631 | 0.707485 | 0.15921 | 0.219481 | 0.488201 | 0.567216 | 1.088431 | 1.073688 | 1.134519 | 1.214392 | 1.554551 | 1.740023 | 0.775642 | 0.789839 | 0.665297 | 0.85255 | 0.652681 | 0.560618 | 1.306413 | 1.044419 | 1.022202 | 1.004533 | 1.330374 | 0.995467 | 0.915665 | 1.118827 | 1.238379 | 1.384483 | 0.977798 | 1.038523
792 | 5-HETE | Lipid | Eicosanoid | 37372 | LC/MS Neg | 5372 | 319.2 | 73307-52-5; | 9862886 |  |  | 3.169538 | 1.213589 | 1.073104 | 1.388418 | 1.764385 | 1.793663 | 1.511666 | 2.084608 | 0.92015 | 1.281533 | 0.81161 | 1.289207 | 0.978193 | 1.013774 | 1.531082 | 1.006313 | 0.893298 | 0.545283 | 1.623746 | 1.115514 | 0.959643 | 0.993687 | 1.021807 | 0.8954 | 0.800048 | 0.540246 | 0.442075 | 0.486655 | 0.468653 | 1.029237 | 0.299921 | 0.742662 | 0.570466 | 0.301553 | 1.136917 | 0.834666 | 1.20463 | 0.349476 | 1.250602 | 0.399501
1206 | 5-methyltetrahydrofolate (5MeTHF) | Cofactors and vitamins | Folate metabolism | 18330 | LC/MS Neg | 1838 | 458.2 | 68703-91-3;68792-52-9; | 146 | C00440 | HMDB01396 | 0.206675 | 0.206675 | 0.206675 | 0.616843 | 0.920534 | 0.318909 | 0.206675 | 1.113309 | 1.235929 | 1.625443 | 1.258076 | 1.08576 | 1.262085 | 0.987053 | 2.008347 | 1.288092 | 0.579309 | 1.015389 | 1.250471 | 0.943889 | 0.206675 | 0.769697 | 0.356196 | 1.012947 | 1 | 1.703878 | 0.206675 | 1.429887 | 0.206675 | 1.489464 | 0.206675 | 1.079774 | 0.206675 | 0.635436 | 0.571671 | 0.288752 | 0.206675 | 0.734459 | 0.523536 | 0.577269
266 | 5-methylthioadenosine (MTA) | Amino acid | Polyamine metabolism | 1419 | LC/MS Pos | 2427 | 298.1 | 2457-80-9; | 439176 | [NAME] | HMDB01173 | 0.913145 | 0.551596 | 0.857677 | 0.533752 | 0.792115 | 0.784704 | 0.692524 | 0.622336 | 1.625717 | 1.778346 | 1.138721 | 0.879139 | 2.035012 | 1.855912 | 1.592633 | 1.046975 | 0.885835 | 1.151651 | 1.845611 | 0.901201 | 1.43283 | 0.707173 | 1.004619 | 1.342036 | 1.053303 | 0.912878 | 0.849063 | 1.237809 | 1.149033 | 1.530707 | 0.807642 | 0.987807 | 0.946727 | 1.019228 | 1.061763 | 0.475984 | 0.945836 | 1.463328 | 0.995381 | 1.012193
282 | 5-oxoproline | Amino acid | Glutathione metabolism | 1494 | LC/MS Neg | 744 | 128.2 | 98-79-3; | 7405 | C01879 | HMDB00267 | 0.920492 | 1.094416 | 1.145794 | 1.038161 | 1.029806 | 0.855221 | 1.322106 | 1.178232 | 0.842816 | 0.694429 | 0.845805 | 0.840481 | 0.86107 | 0.921587 | 0.950304 | 1.023818 | 1.425543 | 1.065783 | 0.970194 | 0.594572 | 0.829889 | 0.860907 | 1.044754 | 1.083423 | 1.15319 | 1.717493 | 1.350924 | 0.921052 | 1.225903 | 0.994655 | 1.068115 | 1.368815 | 0.932873 | 0.803503 | 1.450834 | 1.005345 | 0.872586 | 0.799378 | 0.953983 | 1.033527
862 | 6-beta-hydroxylithocholate | Lipid | Bile acid metabolism | 36807 | LC/MS Neg | 4826 | 391.3 |  | 5283821 | C15515 | HMDB00811 | 1.050481 | 0.921975 | 0.766329 | 0.956966 | 1.684423 | 0.434718 | 0.566163 | 0.964637 | 0.440508 | 1.183707 | 1.481537 | 2.798496 | 2.182676 | 1.81599 | 1.509438 | 0.849048 | 0.534223 | 1.677492 | 0.949519 | 0.770259 | 0.557916 | 0.796917 | 0.858803 | 2.691858 | 0.513934 | 1.677533 | 1.716141 | 2.118456 | 1.173734 | 1.775878 | 0.850558 | 1.035363 | 0.535563 | 0.877556 | 1.581614 | 1.743204 | 1.207109 | 0.660859 | 2.576966 | 0.845702
787 | 6-keto prostaglandin F1alpha | Lipid | Eicosanoid | 20476 | LC/MS Neg | 4180 | 369.3 | 58961-34-8;58962-34-8; | 5280888 | C05961 | HMDB02886 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.496961 | 0.364938 | 0.834454 | 2.653507 | 1.651085 | 0.333277 | 1.165546 | 1.635062 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277 | 0.333277
545 | 6-phosphogluconate | Carbohydrate | Nucleotide sugars, pentose metabolism | 15442 | LC/MS Neg | 588 | 275.1 | 921-62-0;53411-70-4; | 91493 | C00345 | HMDB01316 | 0.411936 | 0.990933 | 1.097669 | 1.589666 | 1.297839 | 0.991186 | 1.750066 | 1.372588 | 1.009717 | 0.898593 | 1.249657 | 1.016831 | 0.918754 | 0.764812 | 1.305371 | 1.326594 | 1.03451 | 1.11515 | 0.936686 | 0.905513 | 0.47826 | 1.034901 | 0.990283 | 0.961048 | 0.980258 | 1.579829 | 1.046373 | 1.035425 | 0.622556 | 0.92776 | 0.411936 | 0.924823 | 0.677524 | 0.75498 | 1.191259 | 1.122011 | 0.411936 | 1.008815 | 0.9143 | 0.929744
1023 | 7-alpha-hydroxycholesterol | Lipid | Sterol/Steroid | 35692 | GC/MS | 2300 | 456.2 | 566-27-8; | 107722 | C03594 | HMDB01496 | 0.900551 | 0.780835 | 0.870612 | 0.547244 | 0.562272 | 0.932372 | 1.065879 | 1.268713 | 0.10272 | 0.10272 | 0.359481 | 0.394645 | 0.10272 | 0.10272 | 0.19898 | 0.356505 | 0.637803 | 0.783853 | 1.012988 | 0.984865 | 1.65461 | 2.19516 | 0.771892 | 0.655933 | 1 | 1.015134 | 0.876195 | 0.79108 | 1.420529 | 1.067122 | 1.186884 | 2.107678 | 1.863575 | 1.570102 | 1.032034 | 2.21815 | 1.405179 | 1.505398 | 1.233926 | 1.445428
1024 | 7-beta-hydroxycholesterol | Lipid | Sterol/Steroid | 35092 | GC/MS | 2340 | 456.4 | 566-27-8; | 473141 | C03594 | HMDB06119 | 0.701524 | 0.692878 | 0.873832 | 0.35776 | 0.533635 | 0.754514 | 0.848332 | 1.030944 | 0.330311 | 0.461489 | 0.51917 | 0.796144 | 0.158052 | 0.207867 | 0.288586 | 0.623359 | 1.038103 | 1.219527 | 1.435644 | 1.627242 | 2.270806 | 2.086287 | 0.542039 | 0.969057 | 1.23062 | 1.0345 | 0.961896 | 0.850449 | 1.5456 | 1.65678 | 1.30363 | 0.805188 | 2.253913 | 1.477357 | 1.128749 | 1.386708 | 1.316329 | 1.565268 | 1.265789 | 1.475183
712 | 9,10-hydroxyoctadec-12(Z)-enoic acid | Lipid | Fatty acid, dihydroxy | 38399 | LC/MS Neg | 5177 | 313.3 | 263399-34-4; | 9966640 | C14828 | HMDB04704 | 1.814958 | 1.097657 | 1.439051 | 1.12725 | 1.937773 | 0.966941 | 1.584043 | 2.513914 | 0.205523 | 0.221101 | 0.350258 | 0.500032 | 0.205523 | 0.205523 | 0.346253 | 0.249426 | 0.919031 | 1 | 1 | 1.030498 | 1.047989 | 1.775252 | 0.964938 | 0.726224 | 0.801378 | 1.193299 | 0.804383 | 0.617155 | 1.336525 | 0.940946 | 0.77698 | 1.581141 | 1.011356 | 0.80633 | 1.574792 | 2.164094 | 1.403295 | 0.879432 | 0.927697 | 1.464116
822 | acetylcarnitine | Lipid | Carnitine metabolism | 32198 | LC/MS Pos | 1203 | 204.2 | 5080-50-2; | 7045767 | C02571 | HMDB00201 | 0.897788 | 0.802559 | 0.634488 | 0.549256 | 0.860337 | 1.013029 | 0.756544 | 1.064097 | 0.805147 | 0.644158 | 1.124954 | 1.152057 | 1.006695 | 0.665527 | 0.977565 | 0.973254 | 0.917027 | 0.703451 | 1.193256 | 1.524851 | 1.297786 | 1.079604 | 1.109834 | 0.547318 | 0.876565 | 0.986971 | 1.207758 | 0.41225 | 1.837184 | 0.767129 | 0.993305 | 1.38023 | 0.933826 | 1.06791 | 1.159931 | 1.415703 | 1.574141 | 1.03977 | 1.136184 | 1.226789
1105 | adenine | Nucleotide | Purine metabolism, adenine containing | 554 | GC/MS | 1804.2 | 264 | 73-24-5; | 190 | [NAME] | HMDB00034 | 0.662104 | 0.482752 | 0.740544 | 0.611953 | 0.768854 | 0.818529 | 0.769175 | 0.743112 | 1.880062 | 2.0953 | 1.391464 | 0.905015 | 1.884366 | 1.927229 | 1.581405 | 1.11478 | 1.123568 | 1.203388 | 1.612902 | 0.960683 | 1.466732 | 0.929749 | 1.017214 | 1.198622 | 0.949147 | 1.039317 | 0.974436 | 1.508019 | 1.602512 | 1.64507 | 0.825636 | 0.887437 | 1.127153 | 1.153817 | 0.943706 | 0.558769 | 0.982786 | 1.182685 | 0.82447 | 0.858833
1106 | adenosine | Nucleotide | Purine metabolism, adenine containing | 555 | LC/MS Pos | 1650 | 268.1 | 58-61-7; | 60961 | C00212 | HMDB00050 | 1.692 | 1.073354 | 1.603977 | 1.915518 | 1.570166 | 0.988375 | 1.445046 | 1.367071 | 0.865427 | 0.612693 | 0.711099 | 0.510753 | 0.856557 | 0.66512 | 1.449404 | 0.691808 | 1.056803 | 1.389162 | 0.987985 | 0.677576 | 0.978479 | 0.74713 | 0.969037 | 1.282459 | 1.045829 | 1.156276 | 0.769684 | 1.360503 | 0.877884 | 0.931947 | 0.628625 | 0.827906 | 0.751942 | 1.011625 | 1.012015 | 1.021665 | 1.026552 | 1.111452 | 1.150663 | 0.73376
1112 | adenosine 2'-monophosphate (2'-AMP) | Nucleotide | Purine metabolism, adenine containing | 36815 | LC/MS Pos | 1625 | 348.1 | 130-49-4; |  | C00946 | [NAME] | 1.363129 | 0.723176 | 1.142926 | 1.014874 | 1.1488 | 0.65571 | 1.136977 | 1.10695 | 0.806527 | 1.225277 | 0.854567 | 0.826858 | 0.82386 | 0.837372 | 1.213778 | 1.129441 | 1.008931 | 1.02451 | 0.842595 | 0.848473 | 0.935152 | 0.837083 | 1.330061 | 1.030776 | 0.905278 | 1.35613 | 1.010024 | 1.304176 | 0.991069 | 1.30494 | 0.742545 | 0.981556 | 0.732605 | 0.882987 | 1.036563 | 0.985125 | 1.043985 | 1.071995 | 0.842288 | 0.873291
1118 | adenosine 3',5'-diphosphate | Nucleotide | Purine metabolism, adenine containing | 15691 | LC/MS Neg | 602 | 426 | 75431-54-8; |  | C00054 | HMDB00061 | 0.279695 | 0.279695 | 0.279695 | 0.845315 | 1.473576 | 0.478097 | 1.609373 | 1.47627 | 0.914375 | 0.568655 | 0.969328 | 0.401367 | 0.279695 | 0.59233 | 1.030672 | 0.878957 | 0.507147 | 1.42093 | 0.279695 | 0.557617 | 0.279695 | 0.998288 | 1.467664 | 1.435437 | 0.857598 | 1.645272 | 0.279695 | 1.458899 | 1.094334 | 1.59312 | 0.279695 | 0.633266 | 0.279695 | 1.25583 | 0.68179 | 1.001712 | 1.155657 | 1.307431 | 0.719298 | 1.040251
1113 | adenosine 3'-monophosphate (3'-AMP) | Nucleotide | Purine metabolism, adenine containing | 35142 | LC/MS Pos | 1451 | 348.1 | 84-21-9; | 15938966 | C01367 | [NAME] | 0.95792 | 0.800227 | 0.83809 | 1.007546 | 0.88406 | 0.816931 | 1.159966 | 1.006444 | 0.786863 | 0.891181 | 0.814213 | 0.860454 | 0.903914 | 0.564716 | 1.038665 | 0.761971 | 1.003297 | 1.252024 | 1.052349 | 0.869528 | 1.165788 | 1.185261 | 1.13989 | 1.278735 | 1.113278 | 1.429788 | 1.066111 | 1.048412 | 1.120952 | 1.089136 | 0.929763 | 1.113912 | 0.996703 | 0.993556 | 1.213111 | 1.069702 | 0.953165 | 0.918031 | 0.987098 | 0.952522
1114 | adenosine 5'-monophosphate (AMP) | Nucleotide | Purine metabolism, adenine containing | 32342 | LC/MS Pos | 1210 | 348.1 | 149022-20-8; | 15938965 | C00020 | HMDB00045 | 1.663368 | 0.972403 | 1.535719 | 1.508981 | 1.930203 | 0.901876 | 1.784282 | 1.581455 | 0.894986 | 0.942472 | 0.846138 | 0.692807 | 0.893709 | 1.14212 | 1.661245 | 0.953122 | 0.967686 | 1.474811 | 0.971472 | 0.765795 | 1.059019 | 0.909034 | 1.200028 | 1.576808 | 1.060227 | 1.309894 | 1.028528 | 1.814952 | 0.897923 | 1.027597 | 0.691495 | 0.827777 | 0.593936 | 1.499378 | 1.203214 | 0.894453 | 0.918304 | 1.246173 | 0.862724 | 0.689962
713 | adipate | Lipid | Fatty acid, dicarboxylate | 21134 | GC/MS | 1522.2 | 110.9 | 124-04-9; | 196 | C06104 | HMDB00448 | 1.608664 | 1.092278 | 0.918479 | 0.756495 | 2.134382 | 0.684167 | 0.913465 | 1.213054 | 0.756145 | 0.912167 | 0.546199 | 1.040154 | 0.739514 | 0.546199 | 1.302499 | 1.12401 | 0.730636 | 1.322049 | 0.738545 | 0.842514 | 0.927906 | 1 | 1.544093 | 0.892334 | 1 | 1.870216 | 1.012797 | 0.737321 | 1.930477 | 0.965561 | 1.408674 | 1.046664 | 0.546199 | 0.930577 | 0.705456 | 1.952006 | 1.397543 | 1.105236 | 1.091719 | 0.74675
665 | adrenate (22:4n6) | Lipid | Long chain fatty acid | 32980 | LC/MS Neg | 5684 | 331.3 | 2091-25-0; | 5282844 | C16527 | HMDB02226 | 3.180797 | 1.807169 | 1.261445 | 1.582046 | 1.867865 | 1.731215 | 1.302202 | 1.956376 | 2.09298 | 3.085221 | 2.364342 | 2.570788 | 2.837827 | 3.346251 | 4.236066 | 2.93205 | 0.562266 | 0.878922 | 1.692323 | 1.110378 | 0.890125 | 1.007184 | 0.447147 | 0.992816 | 0.340041 | 0.475646 | 0.745622 | 0.711482 | 0.35735 | 0.552834 | 0.805646 | 0.628363 | 1.109875 | 0.682177 | 0.660715 | 0.733328 | 0.408638 | 0.700063 | 0.517492 | 0.831478
27 | alanine | Amino acid | Alanine and aspartate metabolism | 1126 | GC/MS | 1147.6 | 115.9 | 56-41-7; | 59507311724 | C00041 | HMDB00161 | 1.519429 | 1.590383 | 1.59095 | 1.559915 | 1.455464 | 1.600953 | 1.312111 | 1.552824 | 1.009857 | 1.050693 | 0.900975 | 0.99211 | 1.095004 | 0.998264 | 1.169197 | 1.314993 | 1.131459 | 1.051704 | 0.907419 | 0.971738 | 1.160547 | 0.751938 | 0.853047 | 0.774292 | 0.914774 | 1.202529 | 0.979371 | 1.007819 | 0.817171 | 1.001736 | 0.928953 | 0.876558 | 0.84929 | 0.915513 | 1.109513 | 0.970031 | 0.88681 | 0.813667 | 0.990144 | 0.765694
1150 | allantoin | Nucleotide | Purine metabolism, urate metabolism | 1107 | GC/MS | 1809.8 | 518.3 | 97-59-6; | 204 | C02350 | HMDB00462 | 1.622198 | 1.007094 | 1.157029 | 1.050374 | 0.794289 | 0.76634 | 1.065291 | 1.333529 | 0.936999 | 0.848525 | 0.911417 | 1.252958 | 0.96617 | 0.970042 | 1.074062 | 1.563699 | 1.178906 | 1.008694 | 1.0021 | 1.233623 | 1.10157 | 1.021942 | 0.709762 | 0.741154 | 0.875667 | 1.472293 | 0.976539 | 0.938458 | 0.87368 | 0.751564 | 1.163742 | 0.932171 | 1.090641 | 1.009969 | 0.9979 | 0.893753 | 0.928722 | 0.777099 | 1.22747 | 0.992906
198 | alpha-hydroxyisovalerate | Amino acid | [NAME], leucine and isoleucine metabolism | 33937 | GC/MS | 1208 | 145.1 | 600-37-3; | 99823 |  | HMDB00407 | 1.369417 | 0.283751 | 0.76007 | 0.99519 | 0.789617 | 1.364341 | 1.032507 | 0.852043 | 1.068259 | 1.256774 | 0.967493 | 1.179846 | 0.846154 | 0.893451 | 1.486565 | 1.375632 | 1.053312 | 0.478018 | 1.189387 | 0.723737 | 0.721733 | 0.623191 | 0.741536 | 1.222533 | 0.930105 | 1.061249 | 1.101383 | 0.283751 | 1.075954 | 1.345505 | 0.283751 | 0.922248 | 1.034122 | 0.596822 | 0.715294 | 1.00481 | 1.261874 | 1.126296 | 0.705561 | 0.583754
868 | alpha-muricholate | Lipid | Bile acid metabolism | 34092 | LC/MS Pos | 5167 | 373.3 | 2393-58-0; | 3083761 | C17647 | HMDB00506 | 1.260506 | 0.934386 | 0.836178 | 1.766406 | 1.297674 | 0.976135 | 1.014932 | 1.305698 | 0.457759 | 1.265107 | 2.304883 | 2.438668 | 1.59986 | 0.656797 | 1.838167 | 1.111464 | 0.632613 | 1.276446 | 0.858814 | 0.726032 | 0.985068 | 0.801482 | 0.862922 | 2.125468 | 0.518444 | 1.273763 | 1.560871 | 0.819844 | 0.815436 | 1.187945 | 0.68666 | 0.777887 | 0.491159 | 0.48203 | 1.469613 | 0.95331 | 1.171113 | 0.590549 | 1.931443 | 1.023865
1266 | alpha-tocopherol | Cofactors and vitamins | Tocopherol metabolism | 1561 | GC/MS | 2305.4 | 502.5 | 59-02-9;10191-41-0; | 14985 | C02477 | HMDB01893 | 0.443684 | 0.617961 | 0.728653 | 0.5117 | 1.035057 | 0.47585 | 0.706812 | 0.695173 | 3.06333 | 3.787115 | 3.096894 | 2.929616 | 4.001837 | 4.446086 | 3.503147 | 2.723891 | 1.062091 | 1.450252 | 1.03569 | 0.677248 | 0.964943 | 0.305584 | 0.645456 | 1.224667 | 1.513803 | 1.76011 | 1.098466 | 2.070436 | 0.12026 | 1.113006 | 1.171188 | 0.684456 | 0.420559 | 0.886994 | 0.847109 | 0.372421 | 0.634913 | 1.132883 | 0.77405 | 0.851511
650 | arachidate (20:0) | Lipid | Long chain fatty acid | 1118 | GC/MS | 2071.2 | 369.3 | 506-30-9; | 10467 | C06425 | HMDB02212 | 1.418221 | 2.009223 | 1.707144 | 1.461024 | 0.884089 | 1.298037 | 1.22599 | 0.766458 | 1.505875 | 0.892239 | 0.618062 | 0.565889 | 1.179346 | 2.524214 | 0.793957 | 1.244401 | 0.968415 | 0.972725 | 0.954121 | 1.135932 | 1.103073 | 0.846504 | 0.833284 | 0.905397 | 1.229582 | 1.709847 | 1.758099 | 1.070775 | 0.789703 | 0.956641 | 1.497802 | 0.958057 | 0.952287 | 0.846567 | 0.937823 | 1.092652 | 1.031585 | 0.953808 | 0.834948 | 1.027275
659 | arachidonate (20:4n6) | Lipid | Long chain fatty acid | 1110 | LC/MS Neg | 5525 | 303.4 | 506-32-1; | 444899 | C00219 | HMDB01043 | 1.748954 | 1.031698 | 0.716112 | 0.901296 | 1.64299 | 1.156189 | 1.034036 | 1.220908 | 2.995238 | 2.094387 | 2.810594 | 2.27598 | 4.064964 | 2.74898 | 3.902929 | 2.427083 | 1.197065 | 1.28071 | 1.875841 | 1.21238 | 0.965964 | 0.968302 | 1.198676 | 1.451252 | 0.522316 | 0.496745 | 0.420047 | 0.567413 | 0.278795 | 0.473365 | 0.400251 | 0.540345 | 0.625025 | 0.629587 | 0.951208 | 0.682586 | 0.646842 | 0.653252 | 0.944836 | 0.51686
241 | arginine | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1638 | GC/MS | 1608.5 | 142 | 1119-34-2; | 5246487232 | C00062 | HMDB00517 | 1.045826 | 3.362384 | 0.206269 | 0.818044 | 0.206269 | 2.036512 | 0.206269 | 0.244037 | 0.206269 | 1.285753 | 0.465157 | 2.724592 | 0.995799 | 0.835728 | 0.347714 | 1.378086 | 0.660407 | 0.774363 | 1.004201 | 2.927518 | 1.827484 | 0.883272 | 0.206269 | 0.515539 | 0.206269 | 1.336043 | 1.306763 | 0.704566 | 0.439441 | 0.206269 | 1.562118 | 2.121981 | 1.205896 | 0.903725 | 0.206269 | 1.096275 | 0.206269 | 0.431205 | 0.206269 | 0.206269
1197 | ascorbate ([NAME]) | Cofactors and vitamins | Ascorbate and aldarate metabolism | 1640 | GC/MS | 1850.1 | 332.1 | 134-03-2; |  | C00072 | HMDB00044 | 0.245908 | 0.544756 | 0.509899 | 0.894159 | 0.766983 | 0.394304 | 0.238487 | 0.317748 | 2.456211 | 2.65391 | 1.522815 | 2.163875 | 2.776675 | 3.635556 | 2.165768 | 2.415466 | 1.398937 | 2.110646 | 1.418546 | 1.229108 | 0.398534 | 0.2688 | 0.865352 | 2.625998 | 1.300104 | 0.968253 | 1.062684 | 1.918164 | 0.136867 | 0.715595 | 0.362951 | 0.316801 | 0.136867 | 1.510384 | 0.937316 | 0.136867 | 0.262262 | 1.031747 | 1.281855 | 0.301298
25 | asparagine | Amino acid | Alanine and aspartate metabolism | 512 | LC/MS Pos | 669 | 133.1 | 70-47-3; | 62676992089 | C00152 | HMDB00168 | 1.093791 | 1.114229 | 0.996707 | 1.179721 | 1.418955 | 1.004559 | 0.941062 | 0.995441 | 1.064957 | 1.093867 | 1.219172 | 1.116593 | 1.202882 | 0.958348 | 1.276115 | 1.30199 | 1.047157 | 0.875935 | 0.974458 | 1.073328 | 0.985217 | 0.7865 | 1.186226 | 0.93939 | 1.003293 | 1.198229 | 0.889691 | 0.912776 | 0.7303 | 1.023924 | 0.851145 | 1.081772 | 0.661538 | 0.81754 | 1.024697 | 0.835452 | 0.902898 | 0.955941 | 0.995768 | 0.906815
24 | aspartate | Amino acid | Alanine and aspartate metabolism | 15996 | GC/MS | 1529.7 | 232 | 56-84-8; | 5960 | C00049 | HMDB00191 | 1.175604 | 1.157426 | 1.393104 | 1.739797 | 1.985927 | 1.15727 | 1.011286 | 1.074177 | 0.884436 | 0.945869 | 0.826825 | 1.120133 | 0.86148 | 0.696723 | 1.580406 | 1.300054 | 1.082758 | 0.918732 | 1.028596 | 0.926674 | 1.212447 | 0.812898 | 0.898958 | 1.253683 | 0.856478 | 1.425758 | 1.068044 | 0.928406 | 0.795629 | 1.054131 | 0.984792 | 1.196308 | 0.74377 | 0.643144 | 1.174353 | 0.705535 | 0.732751 | 0.81759 | 0.988714 | 0.653559
360 | aspartylleucine | Peptide | Dipeptide | 40068 | LC/MS Pos | 2310 | 247.2 | 3062-14-4; | 332962 |  |  | 1.513882 | 0.463998 | 0.728403 | 0.463998 | 1.15366 | 0.463998 | 0.554471 | 0.463998 | 0.463998 | 1.270127 | 0.463998 | 1.100867 | 1 | 0.638457 | 1.320912 | 1.654284 | 0.463998 | 0.578515 | 0.463998 | 0.819728 | 1.061668 | 0.463998 | 1.143648 | 1.429237 | 0.535523 | 0.497536 | 1.031974 | 1 | 0.965709 | 0.463998 | 0.463998 | 0.766506 | 0.463998 | 1.337639 | 1.084616 | 1.14242 | 0.801189 | 0.735398 | 0.60063 | 0.463998
26 | beta-alanine | Amino acid | Alanine and aspartate metabolism | 55 | GC/MS | 1451.8 | 174 | 56-41-7;107-95-9; | 2394755801 | C00099 | HMDB00056 | 1.045853 | 0.874424 | 1.010104 | 1.583045 | 1.617466 | 0.841376 | 1.097261 | 0.999562 | 0.837571 | 0.83045 | 0.841768 | 0.701154 | 0.782 | 1.298829 | 0.990964 | 1.000438 | 1.230772 | 1.225836 | 0.630792 | 0.549492 | 0.780285 | 1.012433 | 1.009036 | 1.029374 | 1.150728 | 1.350792 | 0.604358 | 1.457898 | 0.854169 | 1.647399 | 0.586663 | 0.777163 | 0.545045 | 1.554521 | 1.040458 | 0.906669 | 1.177385 | 0.969227 | 1.156407 | 0.672473
22 | betaine | Amino acid | Glycine, serine and threonine metabolism | 3141 | LC/MS Pos | 721 | 118.2 | 107-43-7; | 247 |  | HMDB00043 | 0.688448 | 0.674719 | 0.808915 | 1.026718 | 0.818904 | 0.897209 | 1.003826 | 0.902341 | 1.04289 | 1.242996 | 0.633752 | 0.562621 | 1.227437 | 1.35599 | 0.971062 | 1.045195 | 1.088039 | 1.135959 | 1.196457 | 1.127799 | 1.058883 | 0.90909 | 0.804496 | 1.069985 | 0.996174 | 0.937992 | 0.964744 | 0.941698 | 1.006998 | 1.07644 | 1.025661 | 0.900923 | 1.12852 | 1.344293 | 0.951449 | 0.973282 | 0.634245 | 1.097961 | 1.065775 | 0.675092
23 | [NAME] | Amino acid | Glycine, serine and threonine metabolism | 15499 | LC/MS Pos | 639 | 120.2 | 7758-31-8; | 249 | C00576 | HMDB01252 | 1.282449 | 0.99806 | 1.486452 | 1.32462 | 1.020712 | 1.202426 | 1.610686 | 1.28743 | 1.007539 | 0.234039 | 0.811529 | 0.984527 | 1.298376 | 0.634713 | 0.992461 | 1.258806 | 1.03371 | 1.188248 | 1.02001 | 1.019415 | 0.744737 | 1.00194 | 0.720995 | 1.050576 | 0.879567 | 1.098923 | 1.051897 | 0.736565 | 0.534118 | 0.37478 | 0.717229 | 1.004662 | 0.808066 | 0.760746 | 1.028179 | 0.948376 | 0.246327 | 0.716428 | 0.805229 | 0.635574
864 | beta-muricholate | Lipid | Bile acid metabolism | 31885 | LC/MS Pos | 5191 | 391.2 | 2393-59-1; | 3083762 | C17726 | HMDB00415 | 1.501883 | 1.177558 | 0.873279 | 1.708908 | 1.158755 | 1.034707 | 1.064927 | 0.996157 | 0.46765 | 1.63486 | 3.111136 | 2.624459 | 3.140131 | 0.797674 | 2.521868 | 1.531297 | 0.672279 | 1.221653 | 1.029377 | 0.811081 | 0.809313 | 0.682273 | 0.970623 | 2.140438 | 0.390289 | 1.876769 | 1.501846 | 0.860355 | 0.907684 | 0.864811 | 0.634981 | 0.667958 | 0.452222 | 0.437861 | 1.426631 | 1.003843 | 0.911604 | 0.76291 | 2.06306 | 0.918213
1208 | biopterin | Cofactors and vitamins | Folate metabolism | 12358 | LC/MS Pos | 1555 | 238.1 | 22150-76-1; | 445040 | C06313 | HMDB00468 | 1.8107 | 1.425756 | 1.672128 | 2.029231 | 1.431431 | 1.446182 | 1.983561 | 1.549871 | 0.691694 | 0.745455 | 0.663407 | 0.629533 | 0.560608 | 0.720136 | 0.859318 | 0.94682 | 0.850702 | 0.929655 | 0.648238 | 0.931163 | 0.964821 | 1.125614 | 1.07024 | 0.800739 | 0.791519 | 1.147937 | 0.707208 | 1.021984 | 1.154986 | 0.893338 | 0.964738 | 1.108053 | 1.035179 | 0.963687 | 1.135295 | 1.238782 | 1.315633 | 0.978016 | 1.048006 | 1.073502
812 | butyrylglycine | Lipid | Fatty acid metabolism (also BCAA metabolism) | 31850 | LC/MS Pos | 2077 | 146.1 | 20208-73-5 ; | 88412 |  | HMDB00808 | 5.637669 | 1.987838 | 1.919158 | 0.840627 | 1.197425 | 1.490666 | 2.667833 | 1.97439 | 1.007569 | 0.858686 | 0.720424 | 0.856006 | 1.192382 | 1.109081 | 0.704025 | 0.987727 | 1.308513 | 1.012273 | 0.858909 | 0.972478 | 0.850918 | 1.0482 | 1.181282 | 0.591571 | 0.65625 | 1.119098 | 0.980002 | 1.033205 | 0.992431 | 1.145163 | 0.878705 | 0.722952 | 1.281978 | 0.923999 | 1.062769 | 1.380795 | 0.973813 | 0.674541 | 0.748817 | 0.906202
1059 | campesterol | Lipid | Sterol/Steroid | 33997 | GC/MS | 2353 | 129 | 474-62-4; | 173183 | C01789 | HMDB02869 | 0.541756 | 0.951064 | 1.115426 | 1.048936 | 0.980319 | 4.751935 | 1.019681 | 0.686377 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756 | 0.541756
622 | caprate (10:0) | Lipid | Medium chain fatty acid | 1642 | LC/MS Neg | 5092 | 171.2 | 112-37-8; | 2969 | C01571 | HMDB00511 | 1.050717 | 1.120974 | 0.985078 | 0.965142 | 1.221404 | 0.997797 | 0.803828 | 0.913491 | 1.315468 | 0.727298 | 0.993637 | 1.347347 | 0.969129 | 0.769089 | 1.039999 | 1.582781 | 1.059049 | 1.417549 | 1.196882 | 0.964804 | 0.751257 | 1.131635 | 1.203498 | 1.280434 | 1.16894 | 1.001956 | 0.804426 | 1.451893 | 0.678403 | 1.896805 | 0.886591 | 0.838248 | 0.70892 | 1.029648 | 0.886405 | 0.670987 | 1.006363 | 0.998044 | 1.058537 | 0.920774
618 | caproate (6:0) | Lipid | Medium chain fatty acid | 32489 | LC/MS Neg | 2766 | 115.2 | 142-62-1; | 8892 | C01585 | HMDB00535 | 2.002317 | 0.730319 | 6.2651 | 2.585325 | 1.288006 | 0.300335 | 4.767027 | 0.300335 | 0.300335 | 1.366387 | 1.005429 | 0.300335 | 0.300335 | 0.300335 | 0.300335 | 0.300335 | 0.300335 | 0.623269 | 0.994571 | 1.379897 | 0.696092 | 1.170976 | 0.716984 | 0.805001 | 0.300335 | 0.300335 | 0.869697 | 0.300335 | 1.146569 | 1.047804 | 0.300335 | 0.596075 | 0.721937 | 1 | 0.300335 | 0.938005 | 0.300335 | 1.040124 | 0.300335 | 0.740331
820 | carnitine | Lipid | Carnitine metabolism | 15500 | LC/MS Pos | 702 | 162.2 | 461-05-2; | 10917 |  |  | 1.133233 | 0.853551 | 1.095181 | 1.018859 | 1.241441 | 1.020421 | 1.068821 | 0.981141 | 0.785083 | 0.812513 | 0.73697 | 0.69073 | 0.927186 | 0.816144 | 0.930463 | 0.713003 | 0.896644 | 1.091771 | 1.007452 | 0.885972 | 1.101558 | 0.883882 | 0.895138 | 1.131368 | 1.069539 | 1.105932 | 0.992548 | 1.134725 | 1.09641 | 1.030979 | 0.98531 | 1.09395 | 0.986112 | 1.199819 | 1.017782 | 1.139045 | 0.820126 | 0.979286 | 1.060762 | 0.734833
164 | C-glycosyltryptophan* | Amino acid | Tryptophan metabolism | 32675 | LC/MS Pos | 1912 | 367.1 |  |  |  |  | 1.279598 | 0.964603 | 1.14235 | 1.127093 | 1.125905 | 0.962033 | 1.258412 | 1.20584 | 0.999813 | 1.177419 | 1.05469 | 1.209644 | 1.500317 | 1.11734 | 1.64578 | 1.361724 | 0.927845 | 0.997218 | 1.000187 | 0.949838 | 1.110037 | 0.946724 | 0.902191 | 0.96347 | 0.835439 | 1.136554 | 0.956517 | 1.002782 | 0.9917 | 0.855964 | 0.656558 | 0.964463 | 0.639052 | 1.003623 | 1.111671 | 0.978045 | 0.773537 | 1.129676 | 0.946875 | 0.93179
842 | chenodeoxycholate | Lipid | Bile acid metabolism | 37789 | LC/MS Neg | 5250 | 391.4 | 474-24-9;474-25-9; |  | [NAME] | HMDB00518 | 0.606775 | 0.472249 | 0.397689 | 0.746149 | 0.856619 | 0.607463 | 0.47399 | 0.772398 | 0.714029 | 1.237963 | 1.252424 | 2.044192 | 2.306656 | 1.505649 | 1.884287 | 1.050868 | 1.131473 | 2.405433 | 1.322667 | 1.348706 | 1.080809 | 0.885086 | 0.598689 | 2.274018 | 0.928324 | 0.608091 | 0.827901 | 1.042757 | 0.821338 | 0.957243 | 1.071676 | 0.956423 | 0.638735 | 1.29559 | 1.86509 | 1.419859 | 1.298761 | 0.849994 | 2.7296 | 0.937971
837 | cholate | Lipid | Bile acid metabolism | 22842 | LC/MS Neg | 5148 | 407.4 | 81-25-4; |  | C00695 | HMDB00619 | 1.701873 | 1.271372 | 0.999084 | 3.193646 | 3.121583 | 1.331125 | 1.233749 | 2.434172 | 0.487015 | 0.937345 | 0.987122 | 2.348451 | 1.48821 | 0.831283 | 1.429455 | 1.062655 | 0.765881 | 1.376916 | 1.000916 | 0.897024 | 0.713819 | 0.631727 | 0.491469 | 2.21378 | 0.588795 | 1.098007 | 1.043531 | 0.88911 | 0.641253 | 0.846559 | 0.751762 | 0.845166 | 0.31963 | 0.451914 | 1.234466 | 1.210576 | 1.026105 | 0.487185 | 1.96282 | 0.70466
1020 | cholesterol | Lipid | Sterol/Steroid | 63 | GC/MS | 2316.9 | 329.3 | 57-88-5; | 6432564 | C00187 | HMDB00067 | 0.817475 | 0.855716 | 0.864828 | 0.928869 | 0.83641 | 0.731257 | 0.795062 | 0.790138 | 0.987654 | 1.052422 | 0.983577 | 0.906615 | 1.175761 | 1.083488 | 1.142118 | 1.362527 | 1.180844 | 1.235383 | 1.045155 | 1.076065 | 1.154195 | 1.046671 | 0.890043 | 0.995251 | 1.059816 | 0.970895 | 0.999772 | 1.00475 | 1.000228 | 1.055377 | 1.059175 | 0.919936 | 0.94538 | 1.152745 | 0.985446 | 0.916947 | 1.006655 | 1.19461 | 1.139954 | 0.77042
881 | choline | Lipid | Glycerolipid metabolism | 15506 | LC/MS Pos | 674 | 104.2 | 67-48-1; | 170746 |  |  | 1.172427 | 0.767073 | 0.879052 | 0.706431 | 0.922121 | 0.815049 | 0.93358 | 0.844891 | 0.995473 | 1.407332 | 0.981017 | 1.167512 | 1.159759 | 1.104033 | 0.867788 | 1.00174 | 0.837476 | 0.830629 | 1.085324 | 1.063177 | 1.228835 | 0.85559 | 1.218994 | 0.877775 | 0.966637 | 0.883972 | 0.893845 | 1.124274 | 1.238867 | 1.262476 | 1.100968 | 1.042962 | 1.004526 | 1.082773 | 0.743129 | 0.99826 | 1.317671 | 1.01699 | 1.05531 | 0.99755
875 | choline phosphate | Lipid | Glycerolipid metabolism | 34396 | LC/MS Pos | 695 | 184.1 | 72556-74-2; | 135437 |  |  | 0.88577 | 1.196676 | 0.982654 | 0.942399 | 0.63384 | 1.796042 | 0.869932 | 0.886737 | 1.508227 | 1.680624 | 1.017346 | 1.148823 | 1.754223 | 1.377161 | 1.194542 | 1.163267 | 1.056847 | 1.023308 | 1.441225 | 1.214096 | 1.253768 | 0.99183 | 0.816221 | 1.00817 | 1.04906 | 0.736902 | 0.800596 | 0.818659 | 0.965036 | 0.628843 | 0.9776 | 0.875051 | 1.220493 | 1.061939 | 0.848315 | 0.98403 | 0.708976 | 0.86522 | 1.181514 | 0.76962
641 | cis-vaccenate (18:1n7) | Lipid | Long chain fatty acid | 33970 | GC/MS | 1987 | 339.3 | 693-72-1; | 5282761 | C08367 |  | 0.60202 | 0.324543 | 0.483338 | 0.246325 | 0.553543 | 0.316474 | 0.27487 | 0.492275 | 2.399247 | 3.164692 | 2.278056 | 2.100363 | 2.770962 | 6.4593 | 2.562737 | 2.943096 | 1.343931 | 1.270111 | 1.664191 | 1.375728 | 1.574868 | 1.010247 | 0.937721 | 1.193907 | 0.854401 | 0.456578 | 0.792744 | 0.87084 | 0.6884 | 0.989753 | 1.062279 | 0.803373 | 1.197223 | 1.014287 | 0.789966 | 0.605519 | 0.846575 | 1.114801 | 1.205802 | 0.83915
579 | citrate | Energy | Krebs cycle | 1564 | GC/MS | 1763.4 | 273.1 | 77-92-9; | 311 | C00158 | HMDB00094 | 0.967647 | 0.994948 | 1.428694 | 1.919584 | 2.681551 | 1.098369 | 0.766167 | 0.393883 | 1.747886 | 1.949828 | 1.954978 | 1.85157 | 1.871693 | 1.2732 | 2.205707 | 1.513018 | 0.318666 | 0.261215 | 2.259423 | 0.537258 | 1.718852 | 0.312038 | 0.709227 | 1.973248 | 0.370127 | 0.54417 | 0.688492 | 1.125106 | 1.111657 | 1.088195 | 0.84333 | 0.801559 | 0.699996 | 0.866701 | 0.81213 | 0.550072 | 1.032353 | 1.005052 | 0.684894 | 0.374318
248 | citrulline | Amino acid | Urea cycle; arginine-, proline-, metabolism | 2132 | LC/MS Pos | 715 | 176.1 | 372-75-8; | 833 | C00327 | HMDB00904 | 1.10998 | 1.027737 | 1.155462 | 1.543809 | 1.379215 | 0.991755 | 1.333864 | 1.128269 | 0.790307 | 0.757934 | 0.949754 | 1.119751 | 0.945612 | 0.810345 | 1.150525 | 1.182575 | 1.174129 | 1.055722 | 1.060414 | 0.924605 | 1.006835 | 0.956732 | 0.887093 | 1.109737 | 0.887028 | 1.522176 | 0.992455 | 0.934599 | 1.010771 | 0.886842 | 0.903572 | 1.150526 | 0.68925 | 0.707295 | 1.438028 | 1.008245 | 0.695367 | 0.875885 | 0.993165 | 0.883632
1052 | corticosterone | Lipid | Sterol/Steroid | 5983 | LC/MS Pos | 4856 | 347.2 | 50-22-6; | 5753 | C02140 | HMDB01547 | 1.889019 | 1.010997 | 1.742412 | 0.913915 | 0.627415 | 0.795736 | 1.139497 | 0.92969 | 0.428227 | 0.48273 | 0.469129 | 0.890354 | 0.583877 | 1.262926 | 1.280022 | 0.428227 | 0.725074 | 0.996962 | 0.428227 | 1.762404 | 1.392284 | 1.037445 | 0.428227 | 0.428227 | 0.725339 | 3.193393 | 1.834163 | 0.428227 | 0.992624 | 1.097806 | 1.622868 | 1.003038 | 1 | 0.757671 | 1.151623 | 2.069895 | 0.849143 | 0.991423 | 0.428227 | 0.428227
259 | creatine | Amino acid | [NAME] metabolism | 27718 | LC/MS Pos | 758 | 132.1 | 57-00-1; | 586 | C00300 | HMDB00064 | 1.044902 | 0.899191 | 1.173157 | 0.978677 | 1.118442 | 0.88563 | 1.17013 | 0.994812 | 0.971493 | 1.261377 | 1.091442 | 1.442914 | 1.088024 | 1.093181 | 1.302412 | 1.17763 | 0.92379 | 0.996983 | 0.943913 | 0.906429 | 0.942821 | 0.985346 | 0.80035 | 1.152748 | 0.851744 | 0.959927 | 1.059613 | 1.414088 | 0.745128 | 1.003017 | 0.627704 | 0.939592 | 0.668699 | 0.995695 | 1.028507 | 1.167173 | 0.772471 | 1.206561 | 1.058425 | 1.006999
1338 | cyanurate | Xenobiotics | Chemical | 20700 | GC/MS | 1599.2 | 345.1 | 108-80-5; | 7956 | C06554 |  | 1.859213 | 0.36179 | 0.933466 | 1.497261 | 0.727766 | 0.36179 | 0.652668 | 0.762191 | 1.00956 | 1.923046 | 1.221725 | 1.137341 | 0.925663 | 0.36179 | 1.062892 | 1.339479 | 1.24327 | 0.36179 | 0.733996 | 1.679626 | 1.163845 | 0.36179 | 0.36179 | 0.665865 | 0.863781 | 0.936005 | 1.182361 | 0.36179 | 0.424284 | 0.36179 | 1.353499 | 0.36179 | 0.945401 | 1 | 1 | 0.36179 | 0.494911 | 0.36179 | 1.515077 | 0.384903
213 | cysteine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 31453 | GC/MS | 1560.1 | 218 | 52-90-4;56-89-3; | 58626419722 | C00097 | HMDB00574 | 1.224142 | 1.042036 | 0.878271 | 1.150069 | 0.618327 | 0.795319 | 1.075737 | 1.090221 | 0.759523 | 1.097564 | 1.147627 | 1.605071 | 0.735987 | 1.240039 | 1.1744 | 1.928918 | 0.951943 | 0.734997 | 1.074357 | 1.159918 | 1.19954 | 0.767754 | 0.688979 | 0.488049 | 1.025436 | 1.16797 | 1.324484 | 0.555565 | 0.974564 | 0.892921 | 1.047189 | 1.099705 | 0.934844 | 0.923016 | 0.933152 | 0.876232 | 0.896777 | 0.957964 | 1.273929 | 0.719703
284 | cysteine-glutathione disulfide | Amino acid | Glutathione metabolism | 35159 | LC/MS Pos | 821 | 427.1 | 13081-14-6; | 4247235 |  | HMDB00656 | 0.827991 | 0.247087 | 0.102192 | 0.342695 | 1.253138 | 0.208694 | 0.185511 | 0.533278 | 0.728187 | 0.789239 | 0.984938 | 1.963904 | 1.30314 | 1.249377 | 1.570895 | 1.568228 | 1.157443 | 0.838242 | 1.168234 | 1.091329 | 0.957757 | 1.019109 | 1.113123 | 0.377298 | 1.015062 | 1.736955 | 1.194693 | 0.564635 | 0.61327 | 1.420131 | 0.826301 | 1.387141 | 0.604504 | 1.27512 | 1.133747 | 1.005749 | 0.734837 | 0.994251 | 1.17525 | 0.942706
346 | cysteinylglycine | Peptide | Dipeptide | 35637 | GC/MS | 1763 | 257 | 19246-18-5; | 65270 | C01419 | HMDB00078 | 1.01668 | 1.273 | 1.415692 | 1.248561 | 1.354442 | 1.138538 | 1.017529 | 1.439091 | 0.983507 | 1.322089 | 0.693895 | 0.704106 | 1.136618 | 0.693552 | 1.190216 | 1.435873 | 1.053669 | 0.587756 | 1.049863 | 0.751334 | 1.228323 | 0.996871 | 0.644437 | 0.867503 | 0.731718 | 1.323545 | 0.892462 | 1.596858 | 0.773171 | 0.943183 | 1.016493 | 0.502152 | 0.679011 | 0.805537 | 0.751131 | 0.550851 | 0.729938 | 1.244477 | 0.93461 | 1.003129
1153 | cytidine | Nucleotide | Pyrimidine metabolism, cytidine containing | 514 | LC/MS Pos | 1065 | 244 | 65-46-3; | 6175 | C00475 | HMDB00089 | 1.478832 | 1.440367 | 1.714845 | 1.76276 | 1.221642 | 1.664189 | 1.427512 | 1.341283 | 0.948794 | 0.665943 | 0.96857 | 0.87419 | 0.905341 | 0.839002 | 1.097479 | 1.002128 | 1.039994 | 1.124988 | 0.849768 | 0.896505 | 1.061717 | 0.9243 | 0.976284 | 1.081623 | 0.784756 | 1.120801 | 1.023715 | 0.846776 | 0.947021 | 0.633531 | 0.918835 | 1.011363 | 1.059905 | 0.869498 | 1.041552 | 1.069288 | 0.887773 | 0.99398 | 0.949944 | 0.997872
886 | cytidine 5'-diphosphocholine | Lipid | Glycerolipid metabolism | 34418 | LC/MS Pos | 777 | 489.1 | 33818-15-4; |  |  |  | 1.115498 | 0.57321 | 0.509419 | 0.643039 | 1.294071 | 0.367914 | 0.575164 | 0.70693 | 0.576187 | 1.080474 | 0.894511 | 0.783472 | 0.890494 | 0.966429 | 1.065253 | 0.715772 | 1.303578 | 1.332248 | 1.269822 | 1.064453 | 1.371086 | 0.817679 | 1.334077 | 1.142622 | 1.145519 | 1.130844 | 0.685099 | 1.517949 | 0.934747 | 1.329952 | 0.696388 | 0.936204 | 0.883502 | 1.484315 | 0.813329 | 1.033571 | 1.457596 | 1.294306 | 1.144279 | 0.837275
1157 | cytidine 5'-monophosphate (5'-CMP) | Nucleotide | Pyrimidine metabolism, cytidine containing | 2372 | LC/MS Pos | 887 | 324 | 63-37-6; | 7058165 | C00055 | HMDB00095 | 1.041465 | 0.582069 | 0.622232 | 0.573178 | 1.236658 | 0.573178 | 0.695168 | 0.728317 | 0.691708 | 0.715623 | 0.800889 | 1 | 0.977018 | 0.847159 | 1.18435 | 0.870185 | 1.278888 | 1.294643 | 1.022982 | 0.810431 | 1.099166 | 1.096448 | 1.098539 | 1.741284 | 1.091896 | 1.610555 | 1.080876 | 1.365934 | 0.746328 | 1.12692 | 0.706467 | 1.081273 | 0.736748 | 1.495161 | 1.422092 | 1.144927 | 0.760059 | 0.996103 | 0.940178 | 0.933175
819 | deoxycarnitine | Lipid | Carnitine metabolism | 36747 | LC/MS Pos | 759 | 146.1 | 6249-56-5; | 725 | C01181 | HMDB01161 | 1.942693 | 1.554356 | 1.743105 | 2.143714 | 1.647613 | 1.56544 | 1.584726 | 1.447843 | 1.189392 | 0.87902 | 0.929402 | 0.912038 | 1.00109 | 1.024145 | 1.339393 | 1.007638 | 1.118562 | 0.836223 | 0.99891 | 0.993268 | 1.024785 | 0.734599 | 0.815142 | 1.101001 | 0.955862 | 1.151743 | 0.864336 | 0.758592 | 0.838812 | 1.050733 | 0.845252 | 0.760461 | 0.679164 | 0.835965 | 1.105927 | 1.006732 | 0.908069 | 0.859433 | 0.786982 | 0.886455
655 | dihomo-linoleate (20:2n6) | Lipid | Long chain fatty acid | 17805 | LC/MS Neg | 5722 | 307.3 | 2091-39-6; | 6439848 | C16525 |  | 2.327235 | 1.206694 | 0.810371 | 0.697709 | 1.334877 | 1.106683 | 0.768867 | 1.278 | 2.952693 | 3.08721 | 3.2841 | 3.122397 | 5.364722 | 7.290817 | 4.517477 | 3.135959 | 0.735079 | 1.02808 | 2.683732 | 1.339693 | 1.018411 | 0.97192 | 0.857649 | 1.116519 | 0.810808 | 0.435941 | 0.588366 | 0.614523 | 0.375008 | 0.600335 | 0.45624 | 0.528719 | 1.093788 | 0.808528 | 0.981589 | 0.704954 | 0.671316 | 0.793834 | 1.191067 | 0.590922
609 | dihomo-linolenate (20:3n3 or n6) | Lipid | Essential fatty acid | 35718 | LC/MS Neg | 5600 | 305.4 |  | 5312529 | C03242 | HMDB02925 | 1.77396 | 1.362824 | 0.64293 | 0.816712 | 1.214811 | 1.270986 | 0.749954 | 1.227937 | 2.490839 | 1.054539 | 2.743403 | 1.419234 | 3.822753 | 3.175952 | 4.189198 | 1.242568 | 0.863283 | 1.194502 | 2.539062 | 1.394652 | 1.030198 | 0.945461 | 0.928889 | 1.375929 | 0.892569 | 0.436858 | 0.468473 | 0.508098 | 0.255874 | 0.493826 | 0.442401 | 0.480966 | 0.969802 | 0.729083 | 1.247662 | 0.768011 | 0.74217 | 0.749053 | 1.324871 | 0.585461
1209 | dihydrobiopterin | Cofactors and vitamins | Folate metabolism | 35129 | LC/MS Pos | 1510 | 240.1 | 6779-87-9; | 1879 | C02953,C00268 | HMDB00038 | 1.453517 | 1.967272 | 0.984294 | 1.701891 | 1.682892 | 1.666872 | 0.181205 | 1.49907 | 1.291274 | 1.225 | 0.997289 | 1.180956 | 1.777116 | 1.065734 | 1.822673 | 0.973864 | 1.247605 | 1.026136 | 1.274757 | 0.942905 | 0.59275 | 0.470362 | 0.813675 | 1.295011 | 0.727484 | 0.820565 | 1.002711 | 1.354008 | 0.181205 | 0.766092 | 0.181205 | 0.515052 | 0.181205 | 0.913852 | 0.606703 | 0.396498 | 0.181205 | 0.761489 | 0.541868 | 0.486194
1022 | dihydrocholesterol | Lipid | Sterol/Steroid | 21131 | GC/MS | 2320.8 | 215.2 | 80-97-7; | 6665 |  | HMDB00908 | 0.485837 | 0.354886 | 0.335706 | 0.673813 | 0.597517 | 0.709636 | 0.56582 | 0.697687 | 0.615847 | 1.013648 | 0.736609 | 0.651135 | 1.005316 | 0.919408 | 0.909988 | 1.257304 | 1.287707 | 1.390218 | 1.27742 | 1.238716 | 1.407627 | 1.09132 | 1.032239 | 1.29864 | 1.253054 | 0.431516 | 0.693122 | 0.878028 | 0.88562 | 1.105679 | 0.994684 | 1.05428 | 1.064005 | 1.040671 | 1.0583 | 0.986352 | 1.041125 | 1.495601 | 1.108987 | 0.630552
240 | dimethylarginine (SDMA + ADMA) | Amino acid | Urea cycle; arginine-, proline-, metabolism | 36808 | LC/MS Pos | 812 | 203.2 |  | 123831 | C03626 | HMDB01539,HMDB03334 | 1.258977 | 1.477974 | 1.322208 | 1.744136 | 1.588886 | 1.722284 | 1.418253 | 1.297726 | 1.38851 | 1.185207 | 1.001866 | 1.003825 | 1.101939 | 0.977674 | 1.587024 | 1.342891 | 0.805931 | 0.888048 | 1.037041 | 0.996175 | 0.998134 | 0.759975 | 1.026999 | 0.844973 | 0.775285 | 1.051229 | 0.912356 | 1.029362 | 0.530374 | 0.975717 | 0.74822 | 1.113224 | 0.388096 | 0.843165 | 0.986145 | 0.954582 | 0.710704 | 0.966053 | 0.87184 | 0.86943
3 | dimethylglycine | Amino acid | Glycine, serine and threonine metabolism | 5086 | GC/MS | 1030 | 57.9 | 1118-68-9; | 6971056673 | C01026 | HMDB00092 | 0.481228 | 0.479548 | 0.29272 | 0.500427 | 0.628894 | 0.864759 | 0.48594 | 0.384569 | 1.174609 | 1.725474 | 1.156933 | 0.956293 | 1.299018 | 1.824367 | 1.131688 | 0.836104 | 0.94943 | 1.029581 | 1.610065 | 1.054117 | 1.163898 | 0.765682 | 1 | 1.040924 | 0.804223 | 1.0628 | 0.55097 | 1.272478 | 0.989626 | 1.724663 | 1.34241 | 0.660795 | 1.474927 | 1.162855 | 0.29272 | 0.970419 | 0.978496 | 1.062208 | 1.40173 | 0.667881
663 | docosadienoate (22:2n6) | Lipid | Long chain fatty acid | 32415 | LC/MS Neg | 6017 | 335.4 | 7370-49-2 ; | 5282807 | C16533 |  | 3.029482 | 2.785684 | 1.117572 | 1.027408 | 0.926889 | 2.384705 | 0.733308 | 1.672165 | 3.098507 | 4.374352 | 4.973588 | 4.31978 | 11.041321 | 10.756771 | 7.24815 | 4.251935 | 0.52723 | 0.923393 | 3.008942 | 1.26399 | 0.840949 | 1.186759 | 0.758578 | 0.972592 | 0.868457 | 0.646244 | 0.577632 | 0.849794 | 0.387337 | 0.71555 | 0.507073 | 0.808151 | 1.13345 | 0.821836 | 1.073111 | 0.91958 | 0.514167 | 0.789871 | 1.255662 | 0.776565
613 | docosahexaenoate (DHA; 22:6n3) | Lipid | Essential fatty acid | 19323 | LC/MS Neg | 5518 | 327.3 | 6217-54-5; | 445580 | C06429 | HMDB02183 | 0.993836 | 0.929505 | 0.434533 | 1.007302 | 1.006164 | 0.906064 | 0.665387 | 1.186882 | 0.373394 | 0.555787 | 0.445453 | 0.60367 | 0.529218 | 0.475109 | 0.644711 | 0.526029 | 0.518173 | 0.946005 | 1.192887 | 0.988691 | 0.550007 | 0.992698 | 0.643094 | 0.959395 | 2.777245 | 3.550429 | 1.824864 | 3.073849 | 1.279662 | 2.579021 | 1.636232 | 2.729916 | 1.203438 | 1.865077 | 2.017339 | 2.357181 | 1.619274 | 1.93626 | 2.031377 | 1.848142
611 | docosapentaenoate (n3 DPA; 22:5n3) | Lipid | Essential fatty acid | 32504 | LC/MS Neg | 5574 | 329.4 | 2234-74-4 ; |  | C16513 | HMDB01976 | 0.947808 | 0.525571 | 0.413527 | 0.473951 | 0.713223 | 0.451912 | 0.502526 | 0.875998 | 0.101895 | 0.086613 | 0.118251 | 0.140348 | 0.143179 | 0.114327 | 0.249281 | 0.100198 | 1.524792 | 1.788625 | 2.607169 | 1.484273 | 1.541369 | 1.591419 | 1.861266 | 1.756373 | 1.47078 | 0.930101 | 1.052192 | 1.054061 | 0.723624 | 1.021471 | 0.860011 | 0.978529 | 1.224532 | 1.179429 | 1.765723 | 1.356834 | 1.376229 | 1.324761 | 2.114624 | 1.184779
664 | docosatrienoate (22:3n3) | Lipid | Long chain fatty acid | 32417 | LC/MS Neg | 5825 | 333.4 | 59708-86-0 ; | 5312556 | C16534 | HMDB02823 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 1.052279 | 0.889878 | 0.947349 | 1.243332 | 2.086215 | 1.110122 | 0.947721 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406 | 0.530406
610 | eicosapentaenoate (EPA; 20:5n3) | Lipid | Essential fatty acid | 18467 | LC/MS Neg | 5442 | 301.3 | 10-2005-9;10417-94-4; | 446284 | C06428 | HMDB01999 | 0.777982 | 0.319798 | 0.282442 | 0.344819 | 0.732157 | 0.287121 | 0.408328 | 0.536152 | 0.111345 | 0.07044 | 0.120802 | 0.094137 | 0.146755 | 0.067057 | 0.209253 | 0.087046 | 1.595002 | 1.57403 | 2.174976 | 1.257922 | 1.247736 | 1.13134 | 1.721313 | 1.573407 | 1.70951 | 1.055278 | 1.022316 | 1.063135 | 0.890652 | 0.979916 | 0.977684 | 1.000258 | 1.142073 | 0.999742 | 1.763943 | 1.149314 | 1.533397 | 1.089665 | 2.015 | 1.026244
653 | eicosenoate (20:1n9 or 11) | Lipid | Long chain fatty acid | 33587 | LC/MS Neg | 5955 | 309.4 |  |  |  | HMDB02231 | 1.032818 | 0.565757 | 0.312799 | 0.294128 | 0.481486 | 0.557287 | 0.256736 | 0.616625 | 1.84403 | 2.550165 | 2.215401 | 2.21926 | 3.597703 | 5.67978 | 3.101878 | 2.627506 | 0.601682 | 0.950789 | 1.906772 | 1.398506 | 0.889519 | 0.987232 | 0.774074 | 1.085094 | 1.451233 | 0.760703 | 0.987178 | 1.084323 | 0.545539 | 1.06362 | 0.752503 | 0.993496 | 1.477898 | 1.006504 | 1.012822 | 0.97389 | 0.792564 | 1.22923 | 1.460935 | 0.953811
1609.1 | equol sulfate | Xenobiotics | Food component/Plant | 40478 | LC/MS Neg | 3625 | 321.2 |  |  |  |  | 1.069542 | 1.566316 | 1.980036 | 0.825429 | 0.536913 | 1.174571 | 0.930458 | 0.596793 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913 | 0.536913
1565 | ergothioneine | Xenobiotics | Food component/Plant | 37459 | LC/MS Pos | 847 | 230.2 | 58511-63-0; | 3032311 | C05570 | HMDB03045 | 9.615675 | 8.147449 | 11.693007 | 10.802174 | 9.685997 | 10.173224 | 10.096186 | 8.915348 | 1.300367 | 1.142668 | 0.886987 | 0.813838 | 1.502122 | 1.102875 | 1.915891 | 1.0907 | 1.012014 | 1.053636 | 0.810825 | 0.648832 | 0.72849 | 0.53774 | 0.80434 | 1.143606 | 0.987986 | 0.632434 | 1.035739 | 1.107829 | 0.386116 | 0.805191 | 0.573921 | 0.715901 | 0.288769 | 0.881559 | 1.012528 | 0.946364 | 0.484092 | 0.895031 | 0.881849 | 0.435489
876 | ethanolamine | Lipid | Glycerolipid metabolism | 1497 | GC/MS | 1304 | 174.1 | 141-43-5; |  | C00189 | HMDB00149 | 0.938754 | 0.637642 | 0.989115 | 1.507578 | 0.932649 | 0.847614 | 1.217838 | 1.04058 | 1.125659 | 0.879104 | 0.911739 | 1.007798 | 1.171839 | 0.992202 | 1.291298 | 0.89277 | 1.170617 | 1.417801 | 1.010886 | 0.77697 | 0.88678 | 1.127007 | 0.880055 | 1.129934 | 1.122109 | 1.676851 | 1.012407 | 1.073797 | 0.974698 | 0.894699 | 0.843254 | 1.121912 | 0.661289 | 0.973785 | 1.102107 | 0.826607 | 0.729104 | 1.29333 | 1.271515 | 0.669295
1259 | flavin adenine dinucleotide (FAD) | Cofactors and vitamins | [NAME] metabolism | 2134 | LC/MS Neg | 2413 | 784.1 | 146-14-5;84366-81-4; | 643975 | C00016 | HMDB01248 | 1.0364 | 0.883046 | 1.093424 | 1.09842 | 1.295828 | 0.924713 | 1.054057 | 1.170759 | 0.849096 | 0.719725 | 0.797632 | 0.678145 | 0.792118 | 0.654289 | 1.171159 | 0.893687 | 1.013963 | 1.251901 | 1.202652 | 0.861587 | 0.861352 | 0.978514 | 0.976871 | 1.268459 | 1.011238 | 1.271176 | 0.871448 | 1.198652 | 0.964042 | 1.122614 | 0.816052 | 1.058913 | 0.704155 | 1.021486 | 1.350652 | 1.135992 | 0.988762 | 0.968284 | 1.094206 | 0.963356
1261 | [NAME] (FMN) | Cofactors and vitamins | [NAME] metabolism | 15797 | LC/MS Neg | 2395 | 455.1 | 130-40-5; | 710 | C00061 | HMDB01520 | 1.042817 | 0.937016 | 1.09366 | 1.434241 | 1.224529 | 1.106649 | 0.998185 | 1.375545 | 0.750327 | 0.775197 | 0.750327 | 0.750327 | 0.87132 | 0.839966 | 1.076767 | 1 | 0.919033 | 1.077688 | 0.750327 | 0.787103 | 0.750327 | 0.753471 | 0.873828 | 1.103268 | 1.001815 | 1.506699 | 0.750327 | 1.452893 | 0.97773 | 1.135913 | 0.750327 | 0.868166 | 0.750327 | 0.824511 | 1.332658 | 1.075853 | 0.943535 | 0.902044 | 1.036962 | 0.933389
472 | fructose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 31266 | GC/MS | 1762.7 | 204 | 57-48-7; | 5984 | C00095 | HMDB00660 | 1.252931 | 3.091008 | 3.292033 | 2.895459 | 0.994399 | 3.195479 | 2.527767 | 1.704229 | 1.769996 | 1.700748 | 1.005601 | 0.950737 | 1.413682 | 0.432563 | 1.259668 | 1.294064 | 0.657879 | 1.052398 | 1.155684 | 1.11404 | 1.345708 | 0.820775 | 0.371464 | 0.797667 | 0.483321 | 0.559379 | 1.045003 | 1.015375 | 0.697586 | 0.662947 | 0.746532 | 0.968393 | 0.787857 | 0.654118 | 0.990035 | 1.04056 | 0.621415 | 0.984625 | 0.746873 | 0.76505
594 | fumarate | Energy | Krebs cycle | 1643 | GC/MS | 1382.1 | 245 | 100-17-8; |  | C00122 | HMDB00134 | 1.10418 | 1.227335 | 1.494405 | 1.636191 | 1.032986 | 1.34293 | 1.092689 | 1.097074 | 0.848441 | 0.789474 | 0.79682 | 1.117665 | 0.976368 | 0.768933 | 1.084964 | 1.388687 | 0.95164 | 1.118257 | 1.023632 | 0.878879 | 1.202347 | 0.80149 | 1.026855 | 1.004586 | 0.860143 | 1.377029 | 1.104563 | 0.906832 | 0.703837 | 1.024979 | 0.974847 | 0.995414 | 0.811262 | 0.732183 | 1.100461 | 0.836606 | 0.875699 | 0.898009 | 0.922236 | 0.671347
46 | gamma-aminobutyrate (GABA) | Amino acid | Glutamate metabolism | 1416 | GC/MS | 1539.7 | 304.1 | 56-12-2; | 6992099119 | C00334 | HMDB00112 | 1.198802 | 0.817955 | 1.386053 | 1.087634 | 0.916504 | 0.912366 | 1.366838 | 1.497324 | 0.745348 | 0.719086 | 0.607659 | 0.626468 | 0.685437 | 0.769156 | 0.708304 | 0.662901 | 0.950588 | 0.869484 | 0.900824 | 0.845182 | 1.251665 | 1.129881 | 0.69698 | 0.772154 | 1.064393 | 1.476931 | 0.87235 | 1.154495 | 1.747626 | 1.612808 | 1.049412 | 1.197283 | 1.294951 | 1.136513 | 1.164339 | 1.331204 | 1.374132 | 1.442353 | 0.907791 | 0.895063
409 | gamma-glutamylglutamate | Peptide | gamma-glutamyl | 36738 | LC/MS Pos | 1036 | 277.1 | 1116-22-9; | 92865 |  |  | 2.006961 | 1.374634 | 2.153444 | 1.584823 | 1.890421 | 1.21731 | 2.220088 | 1.666087 | 0.856874 | 0.696823 | 0.92669 | 0.760572 | 0.691865 | 0.798789 | 1.411399 | 0.870807 | 0.837605 | 1.145455 | 0.734114 | 0.669813 | 0.812 | 0.831037 | 1.39669 | 1.153775 | 0.888799 | 1.420541 | 1.07331 | 1.246706 | 1.257799 | 0.990612 | 0.747538 | 0.885968 | 0.860344 | 0.900059 | 1.283149 | 1.108784 | 1.364857 | 1.009388 | 0.85855 | 0.758834
405 | gamma-glutamylisoleucine* | Peptide | gamma-glutamyl | 34456 | LC/MS Pos | 2644 | 261.2 |  |  |  | HMDB11170 | 0.779858 | 0.671136 | 0.73704 | 0.829523 | 0.525802 | 0.451509 | 0.970082 | 0.662731 | 0.89099 | 0.789208 | 1.123039 | 1.77908 | 1.076128 | 0.798141 | 1.630705 | 1.904172 | 1.076916 | 0.970353 | 1.130508 | 0.531116 | 0.893255 | 0.568316 | 1.415549 | 1 | 1.201102 | 2.601087 | 1.874004 | 1.121717 | 0.964204 | 2.041481 | 0.646706 | 1.539978 | 0.451509 | 1.236861 | 2.528738 | 0.596391 | 1.029918 | 2.579513 | 0.730519 | 1.058992
404 | gamma-glutamylleucine | Peptide | gamma-glutamyl | 18369 | LC/MS Pos | 2744 | 261.2 | 2566-39-4; | 151023 |  | HMDB11171 | 0.60955 | 0.804929 | 0.760276 | 0.776399 | 0.626278 | 0.513128 | 0.861263 | 0.693046 | 1.035414 | 0.906917 | 1.374111 | 1.639741 | 1.432927 | 0.953456 | 1.848477 | 2.554924 | 1.279988 | 1.11233 | 1.07056 | 0.89638 | 0.882751 | 0.777577 | 1.360496 | 1.396331 | 1.197038 | 2.947474 | 1.984296 | 1.474318 | 0.964586 | 2.031749 | 0.598678 | 1.78845 | 0.60833 | 0.813477 | 2.668582 | 0.673693 | 0.858966 | 1.833319 | 0.894945 | 1.046544
412 | gamma-glutamylphenylalanine | Peptide | gamma-glutamyl | 33422 | LC/MS Pos | 2846 | 295.1 | 7432-24-8; | 111299 |  | HMDB00594 | 1.036316 | 1.565829 | 1.159591 | 0.604835 | 1.07787 | 1.173871 | 1.193102 | 0.538638 | 0.981298 | 1.284634 | 0.442117 | 1.287105 | 0.808477 | 0.661637 | 1.192222 | 1.621523 | 1.079202 | 1.082386 | 1.018702 | 0.442117 | 0.442117 | 1 | 0.547881 | 0.864083 | 0.980658 | 0.932926 | 1.321486 | 1.355008 | 0.871514 | 1.214576 | 0.553569 | 0.878229 | 0.442117 | 0.442117 | 1.133057 | 0.756731 | 0.906565 | 0.830937 | 0.549355 | 0.442117
413 | gamma-glutamyltyrosine | Peptide | gamma-glutamyl | 2734 | LC/MS Pos | 2073 | 311.2 | 7432-23-7; | 94340 |  |  | 0.654917 | 1.795952 | 1.847261 | 1.223151 | 1.412186 | 1.581029 | 2.269681 | 2.166408 | 0.654917 | 1.071012 | 0.654917 | 0.930861 | 1.094727 | 1.307498 | 0.656382 | 1.131455 | 1 | 0.96394 | 0.743597 | 0.654917 | 0.968057 | 0.851469 | 1.237887 | 0.819636 | 0.730878 | 1.01647 | 1.061663 | 1.345708 | 1.079617 | 1.253325 | 0.654917 | 0.699229 | 0.760952 | 0.98353 | 0.877833 | 0.947842 | 0.654917 | 0.796481 | 0.785582 | 0.728307
402 | gamma-glutamylvaline | Peptide | gamma-glutamyl | 32393 | LC/MS Pos | 2040 | 247.2 | 2746-34-1; |  |  | HMDB11172 | 0.394554 | 0.976272 | 1.007117 | 0.718891 | 0.774245 | 0.85646 | 1.179414 | 0.800018 | 0.939253 | 0.829317 | 1.403793 | 1.592114 | 0.96657 | 0.674507 | 1.486238 | 2.55591 | 1.479018 | 1.023728 | 0.814429 | 0.620882 | 0.641242 | 0.554214 | 1.47438 | 1.088566 | 1.445546 | 4.373824 | 2.212128 | 1.092422 | 0.992883 | 2.224694 | 0.333382 | 2.222278 | 0.473262 | 0.603931 | 3.312787 | 0.523505 | 1.245491 | 2.096016 | 0.735633 | 1.199756
552 | gluconate | Carbohydrate | Nucleotide sugars, pentose metabolism | 587 | GC/MS | 1879.4 | 333 | 527-07-1; | 10690 | C00257 | HMDB00625 | 1.136565 | 1.148342 | 1.423029 | 1.066525 | 0.847236 | 0.854126 | 1.027033 | 1.070335 | 0.717505 | 0.712351 | 0.883776 | 0.943961 | 0.664372 | 0.339139 | 0.98831 | 1.171918 | 1.112763 | 1.194352 | 1.164091 | 1.243545 | 1.467158 | 0.790649 | 0.633311 | 0.908683 | 0.622325 | 1.257738 | 1.076477 | 1.080862 | 1.01169 | 0.39177 | 1.104718 | 1.094824 | 0.832554 | 0.508247 | 1.270183 | 1.001057 | 0.893863 | 0.998943 | 0.84292 | 0.994615
447 | glucosamine | Carbohydrate | Aminosugars metabolism | 18534 | GC/MS | 1833 | 203 | 66-84-2; | 441477 | C00329 | HMDB01514 | 1.509498 | 2.616828 | 2.593349 | 3.618769 | 0.866513 | 2.597631 | 2.67053 | 1.985081 | 1.073882 | 0.399402 | 0.882201 | 0.818136 | 1.017525 | 0.399402 | 1.445417 | 1.295397 | 0.927027 | 1.043754 | 1.227605 | 1.140368 | 0.969896 | 0.878336 | 0.522179 | 0.759036 | 0.620238 | 1.092374 | 1.378381 | 0.82908 | 0.820783 | 0.401979 | 1.116103 | 1 | 0.826779 | 0.535644 | 1.39086 | 1.01582 | 0.636942 | 0.454172 | 0.982475 | 0.707093
521 | glucose | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 20488 | GC/MS | 1866.8 | 217.1 | 50-99-7; | 79025 | C00293 | HMDB00122 | 1.569718 | 2.118838 | 2.181676 | 1.9453 | 0.983567 | 2.11545 | 1.833102 | 1.627897 | 1.366639 | 1.215164 | 0.950558 | 0.922226 | 1.106605 | 0.738517 | 1.171842 | 1.366185 | 0.849919 | 1.137544 | 1.016433 | 1.047091 | 1.161493 | 0.952909 | 0.476294 | 0.774557 | 0.594786 | 0.498584 | 1.110949 | 1.054402 | 0.783858 | 0.766552 | 0.774058 | 0.789687 | 0.949801 | 0.833998 | 1.031398 | 1.137843 | 0.792646 | 0.852184 | 0.844505 | 0.782664
519 | glucose-6-phosphate (G6P) | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 31260 | GC/MS | 2042.7 | 387.2 | 103192-55-8; |  | [NAME] | HMDB01401 | 0.503626 | 0.760231 | 1.190759 | 1.297217 | 1.363217 | 0.775103 | 0.863306 | 0.845806 | 1.023088 | 0.803003 | 1.787404 | 0.777758 | 1.320632 | 1.321756 | 1.700322 | 1.683724 | 0.976912 | 1.347757 | 1.252069 | 1.082261 | 0.823272 | 1.023572 | 1.298682 | 1.334818 | 1.280249 | 1.298816 | 1.084547 | 1.271574 | 0.713905 | 0.828504 | 0.598891 | 0.639346 | 0.439998 | 0.976428 | 0.782036 | 0.648217 | 0.649844 | 1.652918 | 0.71214 | 0.626091
539 | glucuronate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 15443 | GC/MS | 1886.5 | 217 | 207300-70-7; | 65041 | C00191 | HMDB00127 | 0.387672 | 0.841624 | 0.875061 | 1.644084 | 1.372838 | 0.651678 | 0.628367 | 0.819775 | 0.641748 | 0.599756 | 0.807626 | 0.789181 | 0.900002 | 0.558997 | 1.054705 | 0.707466 | 0.647792 | 1.232584 | 1.332947 | 1.094867 | 1.203786 | 1.214514 | 0.607652 | 1.530595 | 0.732722 | 0.906156 | 1.422883 | 1.093843 | 1.506509 | 0.668843 | 1.672211 | 1.759076 | 1.037533 | 0.813147 | 1.150406 | 1.223779 | 0.962467 | 1.299052 | 1.500007 | 1.277667
39 | glutamate | Amino acid | Glutamate metabolism | 57 | LC/MS Pos | 700 | 148.1 | 56-86-0; | 611 | C00025 | HMDB03339 | 0.826878 | 0.861519 | 0.993653 | 1.059385 | 1.172791 | 0.985501 | 1.006347 | 0.895287 | 0.79978 | 0.998819 | 0.988842 | 1.072103 | 0.973492 | 0.806938 | 1.17957 | 1.026131 | 0.987571 | 0.932657 | 1.053053 | 1.001181 | 1.130206 | 1.004997 | 1.118303 | 1.01765 | 1.146758 | 1.183085 | 1.223711 | 0.992218 | 1.026005 | 1.159764 | 0.894407 | 1.142269 | 0.658104 | 0.707031 | 1.076419 | 0.840191 | 0.803701 | 1.019606 | 0.932472 | 0.874562
44 | glutamine | Amino acid | Glutamate metabolism | 53 | LC/MS Pos | 684 | 147.2 | 56-85-9; | 69920865961 | C00064 | HMDB00641 | 0.961802 | 0.943321 | 1.031038 | 0.889372 | 0.856694 | 0.841928 | 1.174745 | 1.095259 | 0.989364 | 0.893529 | 0.812785 | 0.831591 | 0.966304 | 0.842461 | 0.89242 | 0.972846 | 1.070321 | 1.156447 | 1.079864 | 0.986867 | 0.903066 | 0.981471 | 1.006031 | 0.959049 | 1.082312 | 1.015602 | 1.00341 | 1.328584 | 1.076232 | 1.173863 | 0.982849 | 1.013133 | 0.868147 | 1.048594 | 1.105108 | 1.174275 | 1.02129 | 1.179272 | 0.99659 | 1.118735
63 | glutarate (pentanedioate) | Amino acid | Lysine metabolism | 396 | GC/MS | 1433.6 | 261 | 110-94-1; | 4418048 | C00489 | HMDB00661 | 1.821041 | 1.024821 | 1.117188 | 0.852171 | 0.502489 | 0.854172 | 0.882812 | 0.456642 | 0.347692 | 1.3669 | 0.742258 | 0.922998 | 0.347692 | 0.347692 | 0.398752 | 1.182144 | 0.758909 | 0.347692 | 0.713103 | 0.559734 | 1.563499 | 1.190931 | 1.364272 | 1.009348 | 0.827177 | 1.327805 | 1.128039 | 1.259993 | 1.622883 | 1.018903 | 1.219011 | 0.531414 | 0.835828 | 0.925341 | 1.331005 | 1.769635 | 1.356343 | 0.990652 | 0.680325 | 0.347692
80 | [NAME] | Amino acid | Lysine metabolism | 35439 | LC/MS Pos | 1565 | 276.1 | 102636-82-8; |  |  | HMDB13130 | 0.931077 | 0.593377 | 0.714355 | 0.911567 | 0.810751 | 0.663387 | 0.81018 | 0.772014 | 0.683851 | 0.814676 | 0.857912 | 0.880734 | 0.742269 | 0.754221 | 1.715266 | 0.854473 | 1.173974 | 1.439381 | 0.822409 | 1.003243 | 1.14548 | 1.197401 | 1.492386 | 1.594343 | 1.052181 | 1.784332 | 1.308069 | 1.517199 | 1.660826 | 1.205922 | 1.094446 | 1.504261 | 0.947818 | 0.996757 | 1.689948 | 2.390381 | 1.524688 | 1.11447 | 0.945973 | 0.811776
283 | glutathione, oxidized (GSSG) | Amino acid | Glutathione metabolism | 27727 | LC/MS Pos | 1535 | 613.1 | 103239-24-3; | 6535911215652 | C00127 | HMDB03337 | 1.187358 | 1.518547 | 1.302582 | 1.251272 | 1.036561 | 1.137641 | 1.329473 | 1.227485 | 0.954794 | 1.061154 | 0.936579 | 0.980246 | 1.137281 | 0.802419 | 1.140861 | 0.989985 | 1.02532 | 1.113634 | 0.991109 | 0.892164 | 0.983378 | 0.9241 | 0.906628 | 1.042523 | 1.006517 | 1.008559 | 0.993483 | 1.142981 | 0.877919 | 0.991441 | 0.870371 | 0.895951 | 0.800814 | 0.966795 | 1.055014 | 0.969924 | 0.805647 | 1.027202 | 1.045954 | 0.839447
280 | glutathione, reduced (GSH) | Amino acid | Glutathione metabolism | 2127 | LC/MS Pos | 1274 | 308.1 | 70-18-8; | 124886 | C00051 | HMDB00125 | 1.179303 | 3.899704 | 1.637968 | 3.362639 | 0.933496 | 0.703211 | 1.375046 | 0.709778 | 0.963186 | 8.613482 | 1.180877 | 0.820992 | 0.894993 | 6.449341 | 0.925025 | 1.800131 | 1.073713 | 10.384951 | 1.016045 | 0.773902 | 0.813548 | 0.631214 | 0.983955 | 20.639101 | 1.201103 | 0.853154 | 1.218482 | 18.82086 | 0.590778 | 1.084707 | 0.839116 | 0.517934 | 0.766646 | 1.132758 | 1.533764 | 0.714116 | 0.622253 | 0.915293 | 1.095042 | 0.482345
517 | glycerate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 1572 | GC/MS | 1360.7 | 189 | 600-19-1; | 752 | C00258 | HMDB00139 | 1.072964 | 1.280952 | 1.263021 | 0.907701 | 0.826895 | 1.251413 | 0.770913 | 0.878804 | 0.653626 | 0.896608 | 0.637431 | 0.883444 | 0.601039 | 0.624514 | 0.632019 | 0.915589 | 0.936562 | 0.953847 | 0.901168 | 1.177471 | 1.494194 | 0.893836 | 0.938884 | 0.665461 | 0.895071 | 1.12186 | 1.26821 | 0.938373 | 1.165066 | 1.199937 | 1.279756 | 1.061605 | 1.130829 | 1.326648 | 1.181567 | 1.046153 | 1.061116 | 1.102001 | 1.330444 | 1.254851
880 | glycerol | Lipid | Glycerolipid metabolism | 15122 | GC/MS | 1311 | 205 | 56-81-5; | 753 | C00116 | HMDB00131 | 1.507773 | 0.716945 | 0.938875 | 0.628264 | 1.193461 | 0.695264 | 0.768185 | 1.217541 | 1.297848 | 1.462262 | 1.010946 | 1.243301 | 1.248834 | 3.089577 | 1.267306 | 1.390714 | 1.221555 | 1.156347 | 1.117415 | 1.153506 | 1.094757 | 0.847608 | 0.82045 | 0.954774 | 0.877797 | 0.965249 | 0.94832 | 1.000227 | 0.901719 | 1.009441 | 0.964798 | 0.999773 | 0.822069 | 0.933393 | 0.989054 | 0.971266 | 0.892514 | 1.03868 | 1.037939 | 0.870313
882 | glycerol 3-phosphate (G3P) | Lipid | Glycerolipid metabolism | 15365 | GC/MS | 1719.7 | 357.1 | 29849-82-9; | 754 | C00093 | HMDB00126 | 4.467147 | 0.894992 | 2.694688 | 1.767908 | 2.110839 | 0.886123 | 3.396757 | 5.353512 | 1.237617 | 1.102272 | 1.08078 | 0.682593 | 0.91922 | 2.035409 | 1.113528 | 1.244763 | 1.13385 | 1.056084 | 0.536742 | 0.672072 | 0.595822 | 0.78785 | 0.707543 | 0.684042 | 0.758476 | 1.27891 | 0.538765 | 0.746459 | 1.911408 | 1.166245 | 0.484584 | 0.691679 | 0.487353 | 0.809735 | 0.531143 | 1.657418 | 1.128817 | 1.105566 | 0.579133 | 0.943916
883 | glycerophosphorylcholine (GPC) | Lipid | Glycerolipid metabolism | 15990 | LC/MS Pos | 694 | 258.1 | 28319-77-9; | 657272 | C00670 | HMDB00086 | 1.444744 | 0.778766 | 0.945392 | 0.685024 | 1.068898 | 0.87342 | 1.019662 | 0.795405 | 1.113905 | 3.436323 | 1.466862 | 1.280587 | 1.17152 | 2.882298 | 0.991 | 1.060136 | 0.93246 | 1.01928 | 0.930581 | 0.930779 | 1.204093 | 0.97701 | 1.384738 | 1.098322 | 1.009 | 0.958002 | 0.691503 | 1.434286 | 0.990523 | 2.38784 | 0.920312 | 0.836175 | 0.92512 | 1.469983 | 0.871598 | 0.615928 | 1.426153 | 1.436868 | 0.988875 | 0.98072
1 | glycine | Amino acid | Glycine, serine and threonine metabolism | 11777 | GC/MS | 1166 | 101.9 | 56-40-6; | 5257127750 | C00037 | HMDB00123 | 2.07367 | 1.569986 | 1.846074 | 1.811465 | 1.815764 | 1.599155 | 1.540881 | 1.733699 | 0.985313 | 0.842476 | 0.794357 | 1.063756 | 1.007112 | 0.916171 | 1.198281 | 1.148369 | 1.146257 | 0.991704 | 0.845374 | 0.945003 | 1.052098 | 0.808244 | 0.881532 | 0.986698 | 0.796531 | 1.399548 | 0.992888 | 1.008296 | 0.957516 | 0.887086 | 1.074287 | 1.069797 | 0.878002 | 0.736262 | 1.050032 | 1.076612 | 0.856264 | 0.819192 | 0.967712 | 0.708027
1318 | glycolate (hydroxyacetate) | Xenobiotics | Chemical | 15737 | GC/MS | 1119 | 177 | 79-14-1; | 3698251757 | C00160 | [NAME] | 1.442667 | 1.063767 | 1.039949 | 1.056074 | 0.999092 | 0.548123 | 1.265552 | 0.658239 | 1.132729 | 1.068434 | 1.093325 | 0.943926 | 0.698782 | 0.638352 | 0.688324 | 0.807048 | 0.830655 | 0.876428 | 1.143827 | 0.553273 | 1.23385 | 0.808711 | 0.686388 | 1.448008 | 0.772642 | 1.1523 | 0.223243 | 1.365317 | 1.410684 | 1.06399 | 0.989533 | 1.080393 | 1 | 1.120005 | 0.972211 | 1.258647 | 1.091148 | 0.223243 | 0.964587 | 0.90549
297 | glycylglycine | Peptide | Dipeptide | 21029 | GC/MS | 1757.9 | 174 | 556-50-3; | 154889711163 | C02037 | HMDB11733 | 1.262164 | 0.890767 | 1.41396 | 1.642209 | 1.508109 | 0.977059 | 1.426499 | 2.177485 | 1.067319 | 1.040379 | 0.988555 | 0.586389 | 0.773202 | 0.894113 | 1.519535 | 1.692826 | 1.124379 | 0.772357 | 0.776944 | 0.796303 | 1.011445 | 1.080644 | 1.148551 | 0.695806 | 0.939841 | 1.975124 | 0.930925 | 1.022941 | 0.937671 | 1.027182 | 0.943396 | 0.767159 | 0.875922 | 0.608464 | 1.081137 | 0.635457 | 0.911802 | 1.152133 | 0.947425 | 1.14416
300 | glycylisoleucine | Peptide | Dipeptide | 36659 | LC/MS Pos | 2080 | 189.1 | 19461-38-2; |  |  |  | 1.512571 | 0.65112 | 1.001824 | 0.986451 | 2.328699 | 0.662656 | 0.967126 | 1.041153 | 1.236091 | 1.135842 | 0.998176 | 0.29678 | 1.423305 | 1.622317 | 2.319028 | 0.766989 | 1.36846 | 0.949163 | 0.624314 | 0.634261 | 0.899563 | 0.29678 | 1.550837 | 1.268868 | 1.057027 | 0.920564 | 0.873416 | 1.525234 | 0.418332 | 1.254858 | 0.864705 | 0.29678 | 0.786117 | 1.17149 | 0.9934 | 0.29678 | 0.803267 | 1.0439 | 1.189195 | 1
301 | glycylleucine | Peptide | Dipeptide | 34398 | LC/MS Pos | 2236 | 189.1 | 869-19-2; | 928431548899 | C02155 | HMDB00759 | 1.490087 | 0.858197 | 1.119909 | 1.004275 | 3.734002 | 0.720881 | 1.012167 | 1.22581 | 1.161657 | 1.394328 | 1.061 | 0.324837 | 1.398629 | 1.551539 | 2.224525 | 0.809661 | 0.987833 | 1.05445 | 0.729538 | 0.49087 | 0.743503 | 0.381147 | 2.001513 | 1.362553 | 0.8749 | 0.995725 | 0.685172 | 2.120805 | 0.435297 | 2.512954 | 0.415493 | 0.295898 | 0.48636 | 1.636245 | 0.972758 | 0.448912 | 1.279163 | 1.646569 | 0.936789 | 0.758207
299 | glycylproline | Peptide | Dipeptide | 22171 | LC/MS Pos | 1115 | 173.1 | 704-15-4; | 30136256993386 |  | HMDB00721 | 1.940487 | 1.785095 | 2.212882 | 1.930111 | 1.667291 | 1.804481 | 2.261834 | 2.384641 | 1.222591 | 0.984176 | 1.02536 | 0.865229 | 1.064293 | 0.69959 | 1.40824 | 1.379252 | 0.953157 | 0.81663 | 0.811078 | 0.834155 | 1.066949 | 0.683416 | 1.141353 | 0.795325 | 0.734148 | 1.077237 | 0.97464 | 1.015824 | 0.557044 | 1.27228 | 0.689079 | 0.971364 | 0.963339 | 0.828549 | 0.881519 | 1.054449 | 0.812411 | 0.946005 | 0.812746 | 1.2888
305 | glycyltyrosine | Peptide | Dipeptide | 33958 | LC/MS Pos | 1728 | 239.1 | 658-79-7; | 928296994980 |  |  | 1.198515 | 1.115415 | 1.015108 | 1.343123 | 0.963161 | 0.822968 | 1.06747 | 1.346806 | 1.134611 | 0.846853 | 0.920702 | 0.979041 | 1.537502 | 0.457164 | 1.391544 | 0.999795 | 0.581331 | 0.922672 | 0.796682 | 1.31196 | 0.984892 | 0.590091 | 0.705252 | 1.202343 | 1.304081 | 1.706022 | 0.844523 | 1.000205 | 0.792751 | 2.54202 | 0.646022 | 1.36137 | 0.644564 | 1.443697 | 1.481721 | 0.694859 | 1.311952 | 0.940711 | 1.107228 | 0.716871
296 | glycylvaline | Peptide | Dipeptide | 18357 | LC/MS Pos | 1572 | 175.1 | 1963-21-9; | 27248076994979 |  |  | 1.391151 | 1.119628 | 1.016664 | 1.401182 | 3.240519 | 0.825275 | 1.101306 | 1.565519 | 0.854797 | 0.809666 | 1.325438 | 0.930802 | 0.983336 | 1.08984 | 1.823409 | 1.019487 | 0.816359 | 0.937429 | 0.659396 | 0.496707 | 1.038877 | 0.742772 | 1.510386 | 1.251948 | 0.973875 | 0.908653 | 0.554333 | 1.658584 | 0.908016 | 1.10405 | 0.557561 | 0.839453 | 0.933803 | 1.111809 | 0.806051 | 0.980513 | 1.101257 | 1.348378 | 1.127637 | 0.901039
1128 | guanosine | Nucleotide | Purine metabolism, guanine containing | 1573 | LC/MS Pos | 1676 | 284 | 118-00-3; | 6802 | C00387 | HMDB00133 | 0.352968 | 0.89536 | 0.352968 | 0.931196 | 0.895227 | 0.671867 | 0.352968 | 0.494488 | 1.570828 | 1.732191 | 0.706616 | 0.754892 | 1.480003 | 2.438722 | 0.925925 | 0.857852 | 0.352968 | 1.699793 | 1.549513 | 0.991726 | 0.352968 | 0.898864 | 1.389439 | 3.7233 | 1.342331 | 0.784081 | 1.139815 | 3.331626 | 0.452042 | 1.831591 | 0.7103 | 1.008274 | 0.359163 | 3.895462 | 1.545374 | 1.116987 | 1.074074 | 2.314236 | 0.89384 | 0.663836
1196 | gulono-1,4-lactone | Cofactors and vitamins | Ascorbate and aldarate metabolism | 33454 | GC/MS | 1862 | 333.1 | 1128-23-0; | 608 | C01040 | HMDB03466 | 1.261669 | 1.703176 | 1.417144 | 1.404854 | 1.084134 | 1.426757 | 1.280538 | 1.124384 | 0.954187 | 0.632976 | 0.708828 | 0.648798 | 0.699883 | 0.558777 | 0.798558 | 0.930341 | 1.221116 | 1.219468 | 0.844307 | 1.000972 | 0.842844 | 0.750901 | 0.784133 | 0.872559 | 1.221931 | 1.782763 | 1.045813 | 0.956669 | 1.064855 | 0.977653 | 1.209474 | 1.015201 | 0.900073 | 1.315785 | 1.198147 | 1.305319 | 0.920052 | 0.840334 | 0.893927 | 0.999028
725 | hexadecanedioate | Lipid | Fatty acid, dicarboxylate | 35678 | LC/MS Neg | 4650 | 285.2 | 505-54-4; | 10459 |  | HMDB00672 | 1.23869 | 1.517545 | 0.950977 | 1.055981 | 1.972112 | 0.91264 | 1.000203 | 1.767056 | 0.75432 | 0.783532 | 0.888226 | 1.054929 | 0.889564 | 1.214625 | 1.535569 | 1.213207 | 0.74962 | 0.958115 | 0.598054 | 0.762626 | 0.530918 | 0.84339 | 1 | 0.897318 | 1.177341 | 2.190471 | 1.104575 | 0.961478 | 1.062541 | 1.051512 | 1.078286 | 1.038522 | 0.530918 | 0.532615 | 1.241947 | 1.28756 | 0.776759 | 0.705051 | 0.797257 | 0.771529
816 | hexanoylglycine | Lipid | Fatty acid metabolism | 35436 | LC/MS Neg | 2918 | 172.1 | 24003-67-6; | 99463 |  | HMDB00701 | 3.585726 | 2.625878 | 1.948376 | 0.952069 | 2.869532 | 1.047931 | 4.572069 | 1.879844 | 1.468128 | 1.213839 | 0.978042 | 1.081876 | 0.847648 | 1.249385 | 0.837959 | 0.853963 | 1.294568 | 1.097015 | 0.510875 | 0.395081 | 0.417081 | 0.648283 | 1.135358 | 0.563773 | 1.080948 | 0.909172 | 0.974479 | 1.30376 | 1.021958 | 1.348329 | 0.79911 | 0.436179 | 0.52243 | 1.912149 | 0.846932 | 0.924735 | 2.085472 | 0.695924 | 0.687827 | 0.305741
50 | histidine | Amino acid | Histidine metabolism | 59 | LC/MS Neg | 757 | 154.1 | 5934-29-2; | 7733651426 | C00135 | HMDB00177 | 0.807932 | 0.892877 | 0.477049 | 0.976156 | 1.428981 | 0.879153 | 0.583661 | 0.860486 | 0.743363 | 0.888773 | 0.871444 | 1.09574 | 0.981628 | 1.016923 | 1.124203 | 1.103248 | 1.366993 | 1.153039 | 1.233629 | 0.972001 | 0.898528 | 0.916219 | 1.312275 | 1.119226 | 1.189577 | 1.570493 | 1.024173 | 1.158504 | 0.88159 | 1.155172 | 1.018373 | 1.298272 | 0.74515 | 1.075809 | 1.185069 | 0.887237 | 0.867815 | 0.983077 | 1.305061 | 0.895793
231 | homocysteine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 40266 | GC/MS | 1648.2 | 234 | 454-29-5; | 778 | C00155 | HMDB00742 | 2.423013 | 1.051378 | 0.606854 | 0.417218 | 1.065804 | 1.557271 | 1.724688 | 1.123393 | 0.150484 | 0.150484 | 0.696926 | 1.132143 | 0.150484 | 0.150484 | 0.150484 | 1 | 0.797248 | 0.578972 | 0.570285 | 1.285602 | 1.012226 | 1.336664 | 0.663231 | 0.150484 | 0.150484 | 0.912853 | 1.293906 | 0.150484 | 1.625998 | 0.92788 | 1.408168 | 2.026837 | 0.93912 | 0.740727 | 1.531172 | 1.774246 | 0.899774 | 0.934229 | 0.987774 | 0.730752
1585 | homostachydrine* | Xenobiotics | Food component/Plant | 33009 | LC/MS Pos | 1199 | 158.2 | 1195-94-4; | 441447 | C08283 |  | 0.651544 | 0.904912 | 1.391921 | 1.130855 | 0.940924 | 1.095088 | 1.059076 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481 | 0.366481
206 | [NAME] | Amino acid | [NAME], leucine and isoleucine metabolism | 35433 | LC/MS Pos | 1683 | 262.1 | 99159-87-2; |  |  |  | 0.599353 | 1.000079 | 0.960776 | 1.177493 | 1.057083 | 0.85657 | 0.8939 | 0.705614 | 0.599353 | 0.864282 | 0.599353 | 0.829847 | 0.945489 | 0.93682 | 0.599353 | 1.00415 | 1.055999 | 1.241834 | 1.103299 | 1.042631 | 1 | 0.98482 | 0.803928 | 0.999921 | 1.478031 | 1.240697 | 0.599353 | 0.923346 | 0.885455 | 0.977598 | 1.072907 | 1.20794 | 1.054418 | 1.005697 | 0.599353 | 1.094252 | 0.675013 | 1.227321 | 1.085878 | 0.911896
221 | hypotaurine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 590 | GC/MS | 1598.5 | 188 | 300-84-5; | 107812 | C00519 | HMDB00965 | 2.434272 | 2.106512 | 3.121484 | 2.468843 | 2.999508 | 2.386048 | 2.274404 | 1.762731 | 1.085787 | 0.973372 | 0.631203 | 0.728159 | 1.369554 | 1.08603 | 1.700885 | 1.24736 | 1.480233 | 1.204869 | 0.92726 | 0.931165 | 0.906803 | 0.696603 | 0.827161 | 1.288733 | 1.07274 | 1.026628 | 0.784938 | 1.085262 | 0.458321 | 0.710751 | 0.871826 | 0.624114 | 0.585071 | 0.729947 | 0.777926 | 0.717884 | 0.692916 | 0.734342 | 1.233931 | 0.393708
1098 | hypoxanthine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 3127 | LC/MS Neg | 1313 | 135.1 | 68-94-0; | 790 | C00262 | HMDB00157 | 0.891677 | 1.151973 | 1.128562 | 1.282665 | 1.580921 | 1.216682 | 1.481976 | 0.948904 | 0.9419 | 0.830693 | 0.684275 | 0.73933 | 0.543794 | 0.684888 | 1.015754 | 0.905453 | 1.056862 | 1.271119 | 0.909615 | 0.972933 | 0.67956 | 0.920187 | 1.275254 | 1.203115 | 1.180102 | 1.192052 | 0.889076 | 1.155452 | 0.984246 | 1.074977 | 0.782656 | 1.070603 | 0.536098 | 0.899349 | 1.310564 | 0.999526 | 1.039558 | 1.000474 | 1.205624 | 0.759967
1099 | inosine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 1123 | LC/MS Neg | 1630 | 267.2 | 58-63-9; |  |  |  | 2.002414 | 1.181678 | 2.110719 | 1.273285 | 2.605865 | 1.049705 | 2.250937 | 1.496961 | 0.758313 | 0.606435 | 0.501005 | 0.240638 | 0.350664 | 0.816618 | 0.852379 | 0.580589 | 0.849165 | 1.097184 | 0.891619 | 0.56693 | 0.66489 | 0.727367 | 1.414803 | 1.037737 | 1.311476 | 0.962263 | 0.590833 | 1.313066 | 1.419424 | 1.222296 | 0.714482 | 0.660873 | 0.496529 | 1.089731 | 1.169684 | 0.960599 | 1.44938 | 1.047129 | 1.108381 | 0.751405
893 | inositol 1-phosphate (I1P) | Lipid | Inositol metabolism | 1481 | GC/MS | 2057.8 | 318.1 | 106032-59-1; |  |  | HMDB00213 | 1.088489 | 0.850889 | 0.902822 | 1.084501 | 1.210356 | 0.722926 | 0.822156 | 1.035234 | 1.061057 | 0.676122 | 0.865789 | 1.106703 | 0.95725 | 0.905571 | 1.101717 | 1.375717 | 1.511159 | 1.100049 | 0.965137 | 0.853906 | 0.93377 | 0.964766 | 0.962869 | 1.284373 | 1.034863 | 1.496852 | 1.039719 | 0.857334 | 1.107195 | 0.903965 | 0.950282 | 1.37641 | 0.923464 | 0.788742 | 1.316664 | 1.152907 | 0.920034 | 1.074956 | 1.087682 | 0.883957
561 | Isobar: ribulose 5-phosphate, xylulose 5-phosphate | Carbohydrate | Nucleotide sugars, pentose metabolism | 37288 | GC/MS | 1935 | 357.2 |  |  |  |  | 0.57025 | 0.861841 | 1.827003 | 0.698094 | 1.627444 | 0.44093 | 1.667571 | 0.764016 | 2.494629 | 1.979578 | 0.844071 | 1 | 0.213293 | 3.324783 | 2.060642 | 0.213293 | 1.035831 | 0.765811 | 0.734769 | 0.213293 | 0.213293 | 1.011745 | 1.508883 | 0.758312 | 0.964169 | 1.199102 | 0.812422 | 3.454334 | 1.407539 | 2.743373 | 0.213293 | 0.213293 | 0.80841 | 4.259464 | 0.213293 | 0.94717 | 0.723748 | 2.167765 | 0.737877 | 0.213293
457 | Isobar: UDP-acetylglucosamine, UDP-acetylgalactosamine | Carbohydrate | Aminosugars metabolism | 38673 | LC/MS Neg | 661 | 606.1 |  |  |  |  | 2.146488 | 0.748701 | 1.80382 | 1.283266 | 2.9966 | 0.566714 | 1.732336 | 1.405506 | 0.704519 | 1.088853 | 1.610085 | 0.694226 | 1.01421 | 1.143986 | 1.350305 | 0.929462 | 0.866455 | 1.070538 | 1.253167 | 0.743982 | 1.139313 | 0.787627 | 0.98579 | 1.157118 | 0.85208 | 0.720949 | 0.272123 | 1.31237 | 0.677136 | 1.27256 | 0.28772 | 0.693563 | 0.513022 | 1.14787 | 0.51142 | 0.681423 | 1.221833 | 1.149004 | 0.489402 | 0.479925
200 | isobutyrylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 33441 | LC/MS Pos | 1941 | 232.2 | 25518-49-4; |  |  |  | 1.042687 | 1.021661 | 1.229744 | 0.631158 | 0.596156 | 1.133192 | 1.061123 | 0.824782 | 0.838178 | 0.813299 | 0.925462 | 1.516775 | 0.873721 | 0.8201 | 0.828691 | 1.067924 | 1.290304 | 0.978339 | 1.111676 | 1.511347 | 1.373326 | 1.25165 | 0.565268 | 0.530368 | 1.094669 | 1.097919 | 1.984347 | 0.642003 | 0.784809 | 0.639355 | 0.784786 | 1.74858 | 1.156047 | 0.637345 | 1.651377 | 0.816245 | 0.419961 | 1.046317 | 0.957313 | 1.152136
180 | isoleucine | Amino acid | [NAME], leucine and isoleucine metabolism | 1125 | LC/MS Pos | 1614 | 132.1 | 73-32-5; | 791 | C00407 | HMDB00172 | 1.214352 | 1.032142 | 1.170373 | 1.212582 | 1.200193 | 1.079271 | 0.908413 | 1.084081 | 0.861965 | 1.058253 | 0.865664 | 0.997939 | 1.189966 | 0.892014 | 1.508124 | 1.220833 | 1.076647 | 0.911687 | 1.165457 | 1.002061 | 1.116472 | 0.706811 | 1.030264 | 0.826205 | 0.838532 | 1.096121 | 1.165887 | 1.060035 | 0.724813 | 1.141692 | 0.873304 | 0.987687 | 0.732328 | 0.790774 | 0.957917 | 0.858785 | 0.759336 | 0.881567 | 0.969736 | 0.84905
366 | isoleucylglycine | Peptide | Dipeptide | 40008 | LC/MS Pos | 1732 | 189.2 | 868-28-0; | 342532 |  |  | 1.115081 | 0.977744 | 0.841006 | 0.720162 | 2.46365 | 0.741964 | 0.972941 | 0.806938 | 1.301483 | 2.152242 | 1.579006 | 0.504687 | 0.908216 | 1.715944 | 1.911611 | 0.944044 | 1.122909 | 1.446524 | 0.627443 | 0.942139 | 0.770223 | 0.441723 | 2.312027 | 1.721644 | 1.068948 | 1.052815 | 0.416999 | 2.795404 | 0.997561 | 3.302968 | 0.369011 | 0.347813 | 0.754052 | 2.26668 | 1.002439 | 0.663637 | 1.91547 | 1.498668 | 0.78489 | 1.022256
205 | isovalerylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 34407 | LC/MS Pos | 2533 | 246.2 |  | 6426851 |  | HMDB00688 | 0.466232 | 1.032703 | 0.942529 | 0.686797 | 0.310035 | 1.722029 | 1.057471 | 0.967297 | 0.476181 | 0.69639 | 0.561162 | 1.234633 | 0.673755 | 0.352149 | 0.375616 | 0.566512 | 1.148692 | 0.51428 | 1.373721 | 1.832915 | 1.094125 | 1.577185 | 0.5649 | 0.334035 | 1.479569 | 1.657212 | 2.751013 | 0.450331 | 1.266056 | 0.651864 | 0.878101 | 3.945366 | 1.690534 | 0.808727 | 3.48505 | 2.016933 | 0.507488 | 1.245932 | 1.116745 | 1.529844
199 | isovalerylglycine | Amino acid | [NAME], leucine and isoleucine metabolism | 35107 | LC/MS Pos | 2665 | 160.1 | 16284-60-9; | 546304 |  | HMDB00678 | 1.867526 | 1.709906 | 1.575391 | 1.272595 | 1.405884 | 1.338107 | 1.574024 | 1.808646 | 0.437458 | 0.42106 | 0.42106 | 1.008172 | 0.848528 | 1.179761 | 1.195549 | 1.181344 | 1.004014 | 0.782641 | 0.609964 | 0.991828 | 0.42106 | 1.056233 | 0.606222 | 0.508491 | 0.919513 | 0.592334 | 1.014026 | 0.42106 | 0.727534 | 0.586909 | 0.995986 | 1.233757 | 1.050613 | 0.42106 | 1.102287 | 0.545002 | 0.729347 | 0.647642 | 0.489682 | 0.905128
144 | kynurenine | Amino acid | Tryptophan metabolism | 15140 | LC/MS Pos | 1902 | 209.1 | 2922-83-0; | 1611666971029 | [NAME] | HMDB00684 | 2.439791 | 1.061389 | 2.155909 | 0.837181 | 1.383783 | 1.154946 | 0.909328 | 1.115622 | 0.757492 | 0.48059 | 0.676374 | 1.153472 | 1.219065 | 0.594725 | 0.986162 | 1.274896 | 1.510368 | 1.175573 | 0.834877 | 1.005473 | 0.783008 | 0.49883 | 0.930819 | 1.040935 | 1.048332 | 1.283388 | 1.496886 | 0.582313 | 0.527088 | 0.968938 | 1.349496 | 0.994527 | 0.54322 | 0.521381 | 1.342485 | 0.63109 | 0.862452 | 1.08055 | 1.013838 | 0.601107
536 | lactate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 527 | GC/MS | 1102.8 | 116.9 | 79-33-4; | 612 | C00186 | HMDB00190 | 1.837364 | 1.95034 | 2.278691 | 1.007614 | 0.812132 | 1.642147 | 1.824535 | 1.315742 | 1.291969 | 1.234594 | 1.255114 | 1.138891 | 1.425161 | 1.170363 | 0.946017 | 1.27146 | 1.15468 | 0.992386 | 0.873837 | 0.907178 | 1.135202 | 0.690443 | 0.76425 | 0.38074 | 0.902657 | 0.902714 | 0.927364 | 0.941276 | 0.754507 | 0.821883 | 0.831997 | 0.553055 | 1.039492 | 1.132998 | 1.068941 | 1.078151 | 0.960508 | 0.64698 | 0.928207 | 0.779462
625 | laurate (12:0) | Lipid | Medium chain fatty acid | 1645 | LC/MS Neg | 5288 | 199.3 | 143-07-7; | 3893 | C02679 | [NAME] | 1.049965 | 0.509776 | 0.460107 | 0.844581 | 1.3709 | 0.645895 | 0.554734 | 0.847801 | 0.980756 | 0.996306 | 1.019244 | 0.995646 | 1.181501 | 1.46364 | 1.989278 | 1.045216 | 0.934159 | 1.088414 | 1.323515 | 0.963666 | 0.612764 | 0.941281 | 1.180615 | 1.329807 | 1.475223 | 1.731952 | 0.885512 | 1.282584 | 0.731222 | 1.231393 | 0.796022 | 1.003694 | 0.682751 | 1.265608 | 1.224692 | 0.930969 | 0.913879 | 1.076779 | 1.513337 | 0.763917
181 | leucine | Amino acid | [NAME], leucine and isoleucine metabolism | 60 | LC/MS Pos | 1674 | 132.2 | 61-90-5; | 70457986106 | C00123 | HMDB00687 | 1.359134 | 1.266139 | 1.226194 | 1.298516 | 1.232708 | 1.111266 | 0.948598 | 1.154016 | 0.856489 | 1.113794 | 0.859426 | 0.991554 | 1.147574 | 0.924847 | 1.336207 | 1.162933 | 1.003302 | 1.006798 | 1.009862 | 0.993202 | 0.979291 | 0.74177 | 1.00431 | 0.93751 | 0.841796 | 1.150262 | 1.130894 | 1.121713 | 0.652257 | 1.214249 | 0.843203 | 0.991563 | 0.712796 | 0.846804 | 0.996698 | 0.925793 | 0.779831 | 0.88866 | 1.010225 | 0.876398
604 | linoleate (18:2n6) | Lipid | Essential fatty acid | 1105 | LC/MS Neg | 5533 | 279.3 | 60-33-3; | 5280450 | C01595 | HMDB00673 | 2.63124 | 1.404742 | 1.117707 | 1.354962 | 2.596165 | 1.32442 | 1.647366 | 2.197205 | 1.131152 | 0.986443 | 1.195517 | 1.013557 | 1.30521 | 1.486591 | 1.459516 | 1.028774 | 0.914126 | 1.088524 | 1.241464 | 1.043579 | 0.861723 | 0.890336 | 1.035229 | 1.083365 | 0.849339 | 0.907512 | 0.724265 | 0.90202 | 0.51828 | 0.891627 | 0.651009 | 0.897133 | 0.89031 | 0.837339 | 0.9169 | 0.952636 | 0.935425 | 0.861133 | 0.964771 | 0.724833
608 | linolenate [alpha or gamma; (18:3n3 or 6)] | Lipid | Essential fatty acid | 34035 | LC/MS Neg | 5450 | 277.3 |  |  | C06427 | HMDB01388 | 7.861802 | 2.952096 | 2.444052 | 3.407332 | 8.204539 | 2.947458 | 4.020253 | 6.381885 | 1.553161 | 1.169993 | 1.790084 | 1.566845 | 1.811953 | 1.637877 | 2.943341 | 1.380241 | 0.836758 | 1.059634 | 1.163363 | 0.953988 | 0.746768 | 0.857265 | 0.959705 | 1.046012 | 0.865415 | 0.829491 | 0.594119 | 0.717794 | 0.499617 | 0.710044 | 0.481107 | 0.688403 | 0.735638 | 0.697832 | 0.947335 | 0.863456 | 1.003932 | 0.798309 | 0.996068 | 0.676054
69 | lysine | Amino acid | Lysine metabolism | 1301 | GC/MS | 1836.7 | 317.2 | 56-87-1; | 5962 | C00047 | HMDB00182 | 1.614803 | 1.247532 | 1.237514 | 1.457531 | 1.669139 | 1.360626 | 1.256605 | 1.986617 | 1.014659 | 0.952773 | 0.965295 | 0.961747 | 0.983963 | 0.774525 | 1.40881 | 1.789703 | 1.143462 | 0.642733 | 0.957829 | 1.074659 | 1.08793 | 0.832554 | 0.849027 | 0.414127 | 0.844541 | 1.599464 | 0.915937 | 1.038253 | 0.863059 | 1.043167 | 0.985341 | 0.675682 | 0.763519 | 0.367702 | 1.067924 | 0.597249 | 0.794276 | 0.941579 | 1.040179 | 1.046218
598 | malate | Energy | Krebs cycle | 1303 | GC/MS | 1502 | 233 | 6915-15-7; | 525 | C00149 | HMDB00156 | 1.016433 | 1.078512 | 1.555763 | 1.245008 | 1.025098 | 1.172242 | 1.025972 | 1.090114 | 0.960571 | 1.007921 | 0.928175 | 1.15021 | 0.924461 | 0.898549 | 1.165046 | 1.333425 | 1.033381 | 1.075058 | 1.016601 | 0.81584 | 1.115908 | 0.891259 | 0.983568 | 0.992079 | 0.846978 | 1.275939 | 1.058201 | 0.957044 | 0.77705 | 1.091541 | 0.910749 | 0.979728 | 0.830505 | 0.811732 | 1.063064 | 0.855317 | 0.920515 | 0.978787 | 0.954656 | 0.77993
511 | maltohexaose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 35170 | LC/MS Neg | 1224 | 989 | 34620-77-4; | 5288409 | C01936 | HMDB12253 | 0.301088 | 1.006481 | 1 | 0.993519 | 0.301088 | 1.04504 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088 | 0.301088
510 | maltopentaose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 35163 | LC/MS Neg | 1100 | 827 | 34620-76-3; | 3710145 | C06218 | HMDB12254 | 0.195202 | 1.058078 | 1.556526 | 0.941922 | 0.195202 | 1.130795 | 0.443474 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202 | 0.195202
482 | maltose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15806 | GC/MS | 2142.1 | 204.1 | 6363-53-7; | 439341 | C00208 | HMDB00163 | 2.779293 | 6.155765 | 5.188002 | 4.180852 | 1.401192 | 5.193868 | 3.130797 | 3.855083 | 1.577754 | 1.480995 | 1.182764 | 0.994624 | 1.141626 | 1.785254 | 1.343826 | 2.047544 | 0.16223 | 0.912117 | 0.96654 | 1.261996 | 1.03346 | 0.690019 | 0.05171 | 0.56272 | 0.103972 | 0.011138 | 1.052227 | 1.03164 | 0.391685 | 0.422096 | 0.127731 | 0.282545 | 0.274908 | 0.445945 | 0.643475 | 0.967698 | 0.4028 | 1.005376 | 0.321136 | 0.69124
508 | maltotetraose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15910 | LC/MS Neg | 965 | 665.1 | 34612-38-9; | 446495 | C02052 | HMDB01296 | 0.974589 | 67.303375 | 33.298557 | 56.831631 | 1.247435 | 70.231354 | 18.285 | 15.332532 | 1.283305 | 14.564572 | 1.597757 | 0.921171 | 1.010982 | 1.432036 | 1.104269 | 3.512545 | 0.416833 | 0.651003 | 1.485171 | 1.303812 | 0.989018 | 1.029922 | 0.182624 | 0.476156 | 0.393436 | 0.141631 | 1.285053 | 0.918127 | 0.637968 | 0.728128 | 0.416344 | 0.970078 | 0.431753 | 0.612318 | 1.271525 | 0.621592 | 0.798586 | 1.66624 | 0.820392 | 0.551825
502 | maltotriose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15877 | GC/MS | 2419 | 204 | 1109-28-0; | 439586 | C01835 | HMDB01262 | 4.345301 | 66.744003 | 28.721008 | 42.519165 | 3.642733 | 61.104713 | 23.285311 | 22.37886 | 7.988183 | 10.095585 | 3.112175 | 0.883633 | 3.288929 | 2.82814 | 2.815418 | 5.443515 | 0.033734 | 0.765646 | 1 | 1.953638 | 1.053047 | 0.367757 | 0.008929 | 0.473224 | 0.009732 | 0.008929 | 0.796816 | 1.116367 | 0.134966 | 0.175368 | 0.015497 | 0.072081 | 0.039823 | 0.187051 | 0.312088 | 0.675294 | 0.169742 | 2.404094 | 0.083255 | 0.498426
487 | mannose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 584 | GC/MS | 1753.5 | 203.9 | 3458-28-4; | 161658 | C00159 | HMDB00169 | 1.180357 | 3.293607 | 4.003343 | 3.67296 | 0.970332 | 3.230619 | 3.118298 | 1.861891 | 1.757997 | 1.272676 | 1.176744 | 1.066862 | 1.649894 | 0.527178 | 1.362554 | 1.67648 | 0.679311 | 1.021097 | 1.17049 | 1.161192 | 0.97353 | 1.031515 | 0.350688 | 0.852985 | 0.505947 | 0.615832 | 1.222581 | 0.845724 | 0.579226 | 0.538515 | 0.63458 | 0.897208 | 0.741811 | 0.595124 | 1.02647 | 0.978903 | 0.418776 | 0.974289 | 0.735793 | 0.755307
635 | margarate (17:0) | Lipid | Long chain fatty acid | 1121 | LC/MS Neg | 5733 | 269.3 | 506-12-7; | 10465 |  | HMDB02259 | 1.817002 | 0.68712 | 0.401292 | 0.603692 | 0.990875 | 0.589606 | 0.453716 | 0.970144 | 0.864317 | 1.029856 | 0.688077 | 1.094583 | 1.374643 | 1.715293 | 1.653071 | 1.198712 | 0.580416 | 1.087085 | 1.326348 | 0.83478 | 0.624029 | 0.831432 | 0.755655 | 0.892661 | 1.17521 | 1.309695 | 1.009125 | 1.212471 | 0.633654 | 1.0689 | 0.697571 | 1.039547 | 1.030021 | 0.85574 | 1.028937 | 1.180754 | 1.110635 | 0.960712 | 1.159013 | 0.715797
225 | [NAME] | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 1302 | LC/MS Pos | 1252 | 150.1 | 63-68-3; | 69920876137 | C00073 | HMDB00696 | 1.264701 | 1.034499 | 0.928926 | 1.213105 | 1.300956 | 0.979615 | 0.900305 | 1.073806 | 0.815586 | 1.062064 | 0.888203 | 0.985899 | 1.126172 | 0.819393 | 1.557843 | 1.13866 | 1.092344 | 0.944668 | 1.116812 | 0.999906 | 0.996352 | 0.693105 | 1.084181 | 0.958192 | 0.917191 | 1.210456 | 1.059244 | 1.071175 | 0.538206 | 1.256563 | 0.813007 | 1.063935 | 0.554493 | 0.840356 | 1.0129 | 0.921835 | 0.771555 | 1.000094 | 1.003648 | 0.816902
219 | methionine sulfoxide | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 18374 | LC/MS Pos | 729 | 166.1 | 3226-65-1; | 1589801548907 | C02989 | HMDB02005 | 0.976492 | 0.516882 | 1.085832 | 0.613775 | 0.781706 | 0.681992 | 0.961696 | 0.914405 | 0.678854 | 0.780355 | 0.80326 | 1.264067 | 0.670661 | 0.633495 | 0.873893 | 0.777135 | 0.905165 | 0.855351 | 1.023509 | 1.478081 | 2.115014 | 1.419937 | 1.113941 | 0.595271 | 0.856021 | 1.628845 | 1.096968 | 1.049271 | 2.33107 | 1.561589 | 1.069068 | 1.759256 | 1.694399 | 0.950729 | 1.214216 | 1.688204 | 2.781412 | 1.194545 | 0.957725 | 1.481185
514.1 | [NAME] | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 40480 | LC/MS Pos | 1094.3 | 212.1 | 709-50-2; | 2108 |  |  | 0.99001 | 1.174972 | 1.018321 | 1.041373 | 0.967072 | 0.958627 | 1.00999 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715 | 0.932715
744 | methyl palmitate (15 or 2) | Lipid | Fatty acid, branched | 38768 | LC/MS Neg | 5698 | 269.4 |  |  |  |  | 0.486755 | 0.20398 | 0.18648 | 0.289525 | 0.364508 | 0.235279 | 0.345416 | 0.290052 | 1.204472 | 1.351024 | 1.449513 | 1.465669 | 0.876941 | 1.90599 | 1.016434 | 1.578719 | 0.853628 | 1.039853 | 1.168965 | 1.219218 | 1.521264 | 0.928161 | 1.105902 | 1.266362 | 0.792269 | 1.076706 | 1.014359 | 1.16893 | 0.592555 | 1.086574 | 1.269711 | 0.948082 | 1.614701 | 0.949177 | 1.354454 | 0.920316 | 0.985641 | 0.960147 | 0.892992 | 0.849211
208 | methylglutaroylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 37060 | LC/MS Pos | 1900 | 290.1 |  | 128145 |  | HMDB00552 | 1.659268 | 0.674753 | 0.792785 | 1.097671 | 1.60487 | 0.630526 | 0.947018 | 1.306395 | 0.562386 | 0.980676 | 0.819793 | 1.223114 | 0.719836 | 0.744876 | 1.65258 | 0.686833 | 1.087752 | 0.844442 | 0.468491 | 0.661265 | 0.750212 | 1.138223 | 1.518234 | 1.497434 | 0.807485 | 2.192667 | 1.329801 | 1.048653 | 1.734788 | 1.019324 | 1.052982 | 1.581341 | 0.58699 | 0.614403 | 1.421822 | 1.847566 | 1.495454 | 0.841225 | 0.582226 | 0.611193
890 | myo-inositol | Lipid | Inositol metabolism | 19934 | GC/MS | 1924.9 | 217 | 87-89-8; |  | C00137 | HMDB00211 | 1.248091 | 0.793397 | 1.210166 | 1.359777 | 1.327952 | 0.992352 | 1.118504 | 1.194741 | 0.959893 | 1.094744 | 1.178736 | 1.204299 | 1.12629 | 1.210943 | 1.303112 | 1.219154 | 1.105929 | 1.177581 | 0.863423 | 1.007648 | 0.878536 | 0.916028 | 0.745354 | 0.976191 | 0.82785 | 1.041497 | 0.849045 | 0.949672 | 1.02752 | 0.739473 | 0.860793 | 0.884883 | 0.810711 | 1.030709 | 1.030865 | 0.92201 | 0.97248 | 0.992105 | 0.91062 | 0.587338
629 | myristate (14:0) | Lipid | Long chain fatty acid | 1365 | LC/MS Neg | 5439 | 227.3 | 544-63-8; | 11005 | C06424 | HMDB00806 | 0.812688 | 0.547621 | 0.2855 | 0.461921 | 1.074254 | 0.460236 | 0.350277 | 0.659801 | 2.404764 | 1.980514 | 2.787653 | 2.073345 | 3.446819 | 4.636556 | 4.369531 | 2.323963 | 0.631491 | 0.828926 | 1.190521 | 0.872263 | 0.489695 | 0.758699 | 0.935511 | 0.986379 | 1.702394 | 1.731978 | 0.897868 | 1.286975 | 0.782215 | 1.303621 | 0.784834 | 1.151557 | 0.815354 | 1.045232 | 1.068008 | 0.772507 | 1.064489 | 1.013621 | 1.28502 | 0.764696
630 | myristoleate (14:1n5) | Lipid | Long chain fatty acid | 32418 | LC/MS Neg | 5338 | 225.3 | 544-64-9 ; | 5281119 | C08322 | HMDB02000 | 0.807687 | 0.302431 | 0.245276 | 0.343889 | 1.125071 | 0.406227 | 0.394848 | 0.821157 | 0.945539 | 1.008869 | 1.091379 | 1.135267 | 1.513555 | 2.26028 | 3.301234 | 1.206202 | 1.054461 | 1.281084 | 1.511242 | 0.915239 | 0.460581 | 0.960981 | 1.325224 | 1.504134 | 1.691659 | 2.265814 | 0.681747 | 1.385093 | 0.707513 | 1.260019 | 0.616011 | 1.02394 | 0.445503 | 0.991131 | 1.294565 | 0.733583 | 0.804515 | 0.98118 | 1.626958 | 0.603905
1108 | N1-methyladenosine | Nucleotide | Purine metabolism, adenine containing | 15650 | LC/MS Pos | 1356 | 282.1 | 15763-06-1; | 5460178 | C02494 | HMDB03331 | 0.835818 | 0.71421 | 0.560929 | 0.789906 | 0.936583 | 0.552907 | 0.353979 | 0.456022 | 0.851285 | 0.742241 | 1.009978 | 0.932804 | 1.161258 | 1.208835 | 1.383408 | 1.119073 | 0.833943 | 1.342701 | 1.167552 | 1.07196 | 1.099625 | 1.341723 | 0.353979 | 0.930038 | 0.941964 | 1.067196 | 1.330024 | 1.133021 | 1.090397 | 1.639371 | 1 | 1.318754 | 0.75142 | 0.82059 | 1.372025 | 0.916118 | 0.919677 | 0.739305 | 1.478753 | 1.197121
78 | N2-acetyllysine | Amino acid | Lysine metabolism | 36751 | LC/MS Pos | 853 | 189.1 | 1946-82-3; | 699269792907 | C12989 | HMDB00446 | 0.904543 | 1.515031 | 1.341152 | 1.610901 | 0.622871 | 1.510398 | 1.001868 | 0.727713 | 0.821396 | 0.968832 | 0.697426 | 1.041313 | 1.049909 | 1.099469 | 1.077011 | 1.107859 | 1.188018 | 1.031168 | 1.10725 | 0.771357 | 0.962638 | 0.748215 | 1.119754 | 1.167603 | 0.723034 | 0.670017 | 0.998132 | 0.963779 | 0.845463 | 0.764946 | 0.675847 | 0.537418 | 1.04089 | 1.046258 | 1.231062 | 1.177434 | 0.894343 | 0.915769 | 1.086037 | 0.823532
79 | N6-acetyllysine | Amino acid | Lysine metabolism | 36752 | LC/MS Pos | 1134 | 189.1 | 692-04-6; | 699197892832 | C02727 | HMDB00206 | 1.804842 | 1.407534 | 1.365277 | 1.341543 | 1.906209 | 1.296999 | 1.243586 | 1.204586 | 0.784147 | 0.749163 | 0.710165 | 0.916636 | 0.854552 | 0.744084 | 1.358861 | 0.983223 | 1.002909 | 1.035046 | 1.056357 | 0.846531 | 0.983632 | 0.588919 | 0.997091 | 0.669688 | 0.700382 | 1.793331 | 0.934986 | 0.953379 | 0.595267 | 1.061837 | 0.675456 | 0.967726 | 0.642307 | 0.895103 | 1.03734 | 1.016776 | 1.050876 | 1.214092 | 1.073522 | 1.133347
27.1 | N-acetylalanine | Amino acid | Alanine and aspartate metabolism | 1585 | LC/MS Neg | 882 | 130.1 | 97-69-8; | 88064 | C02847 | HMDB00766 | 0.87482 | 0.768705 | 0.688061 | 1.047531 | 1.681383 | 0.811755 | 0.804994 | 0.900109 | 1.055949 | 0.791303 | 1.005263 | 1.02082 | 1.140395 | 0.949602 | 1.450657 | 1.315113 | 1.111947 | 1.155216 | 1.151401 | 1.136425 | 0.772485 | 0.775294 | 1.179528 | 1.03212 | 0.86734 | 1.19741 | 0.78974 | 1.113712 | 0.736995 | 0.515745 | 0.708766 | 1.024097 | 0.515745 | 0.515745 | 1.144583 | 0.807881 | 1.018395 | 0.946832 | 0.994737 | 0.97918
451 | N-acetylglucosamine 6-phosphate | Carbohydrate | Aminosugars metabolism | 15107 | LC/MS Neg | 628 | 300.1 | 102029-88-9; | 10040501 | C00357 | HMDB02817 | 0.773857 | 1.736465 | 0.993862 | 1.740019 | 1.05771 | 1.977903 | 1.256449 | 1.260966 | 0.909455 | 0.716148 | 1.368563 | 0.925596 | 0.755344 | 0.561787 | 1.058554 | 1.346451 | 1.082857 | 0.765682 | 1.013945 | 0.866436 | 0.678005 | 1.074405 | 1.006138 | 0.864904 | 1.142204 | 1.723322 | 0.869298 | 0.837459 | 0.806996 | 0.654605 | 0.693326 | 1.219967 | 0.725169 | 0.609546 | 1.0392 | 1.436394 | 0.903521 | 0.86012 | 1.121004 | 1.324988
47 | N-acetylglutamate | Amino acid | Glutamate metabolism | 15720 | LC/MS Pos | 1492 | 190.1 | 5817-08-3; | 1549099 | C00624 | HMDB01138 | 1.751726 | 1.520505 | 1.262107 | 2.740481 | 3.510591 | 1.517289 | 1.506318 | 1.464047 | 0.721226 | 0.840355 | 0.933586 | 0.756254 | 0.870914 | 1.006377 | 0.851123 | 0.826609 | 1.242732 | 1.198613 | 0.891804 | 0.753461 | 1.123443 | 1.08845 | 1.235075 | 1.566929 | 1.582952 | 1.120106 | 0.802665 | 1.092627 | 0.875666 | 0.835923 | 0.558507 | 0.942363 | 0.861089 | 0.892352 | 1.066414 | 0.970271 | 0.781951 | 0.993623 | 1.283501 | 0.787869
49 | N-acetylglutamine | Amino acid | Glutamate metabolism | 33943 | LC/MS Pos | 1204 | 189.1 | 2490-97-3; | 182230 | C02716 | HMDB06029 | 0.995524 | 1.15987 | 1.087136 | 1.282861 | 1.032386 | 0.940895 | 1.176754 | 1.136593 | 0.90314 | 0.94166 | 0.729899 | 0.707211 | 1.171532 | 1.048514 | 0.863266 | 0.904696 | 0.907015 | 1.088614 | 1.194586 | 0.788127 | 1.043741 | 0.957965 | 0.982817 | 1.149096 | 1.004476 | 0.863245 | 1.225802 | 1.130105 | 0.879611 | 1.240433 | 0.829167 | 1.00059 | 0.904093 | 1.02967 | 1.115208 | 0.89009 | 0.929911 | 0.99941 | 1.011984 | 0.991332
4 | N-acetylglycine | Amino acid | Glycine, serine and threonine metabolism | 27710 | GC/MS | 1396.4 | 143.9 | 543-24-8; | 10972 |  | HMDB00532 | 2.194106 | 0.80331 | 1.485636 | 2.624878 | 2.523664 | 1.052264 | 1.74894 | 1.566236 | 0.948737 | 0.466859 | 1.130312 | 0.994725 | 0.875812 | 0.466859 | 1.494418 | 0.466859 | 0.929217 | 1.43752 | 0.998859 | 1.048614 | 0.649619 | 0.783802 | 1.19231 | 0.466859 | 0.56267 | 1.400283 | 0.945371 | 1 | 1.121285 | 0.841677 | 0.769139 | 0.521168 | 1.001141 | 0.466859 | 1.166299 | 1.442844 | 0.918984 | 0.947598 | 0.752421 | 0.466859
227 | N-acetylmethionine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 1589 | LC/MS Neg | 1805 | 190.1 | 65-82-7; | 448580 | C02712 | HMDB11745 | 0.789439 | 0.85127 | 0.991424 | 0.9843 | 1.518116 | 0.759772 | 0.935285 | 0.977701 | 1.287266 | 1.312338 | 1.557578 | 0.78237 | 1.462033 | 1.51053 | 1.470339 | 1.22218 | 0.867723 | 1.0157 | 1.015288 | 0.772944 | 0.925228 | 0.805881 | 1.13364 | 1.505409 | 1.044294 | 1.179412 | 0.751071 | 1.451537 | 0.775704 | 1.357468 | 0.643206 | 0.75093 | 0.597167 | 1.315312 | 1.008576 | 0.705447 | 0.656116 | 1.278921 | 1.247285 | 0.866571
10 | N-acetylserine | Amino acid | Glycine, serine and threonine metabolism | 37076 | LC/MS Pos | 1012 | 148 | 97-14-3; | 65249 |  | HMDB02931 | 1.242961 | 0.990814 | 1.228988 | 1.275661 | 1.284452 | 0.886966 | 1.082573 | 1.204683 | 0.96369 | 0.699369 | 0.958551 | 1.101886 | 1.527781 | 1.161763 | 1.237977 | 1.286938 | 1.074769 | 0.877916 | 1.250552 | 0.981886 | 1.21136 | 0.937866 | 1.03631 | 1.235211 | 0.825907 | 1.216199 | 0.962849 | 1.009186 | 0.636351 | 0.919665 | 0.687501 | 1.112296 | 0.683909 | 0.89011 | 0.839889 | 1.019549 | 0.626898 | 0.928048 | 0.940506 | 0.778861
689 | n-Butyl Oleate | Lipid | Fatty acid, ester | 36802 | GC/MS | 2045 | 265.3 | 142-77-8; | 5354342 |  |  | 2.696725 | 0.96944 | 1.207056 | 0.774859 | 2.261485 | 1.42176 | 0.734142 | 0.976113 | 0.903244 | 0.98559 | 1.573261 | 1.816318 | 0.490888 | 1.498012 | 2.5821 | 1.552578 | 0.635575 | 1.722312 | 1.78215 | 1.50395 | 1.095042 | 1.106692 | 1.131203 | 0.886323 | 1.757826 | 1.033744 | 0.490888 | 0.659979 | 0.79909 | 0.832734 | 0.720777 | 0.670263 | 0.94654 | 1.01441 | 0.7435 | 0.742746 | 1 | 1.070574 | 0.921681 | 0.751477
1568 | N-glycolylneuraminate | Xenobiotics | Food component/Plant | 37123 | GC/MS | 2119 | 444.2 | 1113-83-3; | 4603312 | C03410 | HMDB00833 | 0.977721 | 0.686456 | 1.161289 | 1.021158 | 1.105555 | 0.445279 | 1.033222 | 0.89756 | 0.810156 | 1.087211 | 1.063157 | 0.991444 | 0.915281 | 0.595982 | 1.214297 | 1.519556 | 1.022279 | 1.008556 | 0.783448 | 1.025243 | 1.290229 | 0.973276 | 0.743776 | 1.226677 | 1.141054 | 1.08929 | 0.901945 | 1.329243 | 0.785655 | 0.985125 | 0.7787 | 1.060109 | 0.720518 | 0.96044 | 0.66929 | 0.874281 | 1.446711 | 1.264915 | 1.460602 | 0.826964
1221 | nicotinamide | Cofactors and vitamins | Nicotinate and nicotinamide metabolism | 594 | LC/MS Pos | 1267 | 123.1 | 98-92-0; | 936 | C00153 | HMDB01406 | 1.513393 | 1.536852 | 1.659091 | 1.782042 | 1.285669 | 1.478885 | 1.726689 | 1.478027 | 0.962312 | 0.830294 | 0.859401 | 0.695321 | 0.977883 | 0.825757 | 1.276935 | 0.963057 | 0.905594 | 1.126149 | 1.022117 | 0.936709 | 1.035278 | 0.875306 | 1.028897 | 1.037862 | 0.888692 | 1.070838 | 1.245897 | 1.179098 | 0.876284 | 1.036943 | 0.808839 | 0.940535 | 0.841475 | 0.956263 | 1.250631 | 1.050797 | 0.773231 | 0.960414 | 0.942781 | 0.847628
1224 | nicotinamide adenine dinucleotide (NAD+) | Cofactors and vitamins | Nicotinate and nicotinamide metabolism | 5278 | LC/MS Pos | 1370 | 664 | 53-84-9; | 1.08976515892528e+18 | C00003 | HMDB00902 | 1.729206 | 0.752318 | 0.901819 | 1.019021 | 1.41039 | 0.758307 | 1.042206 | 1.331361 | 0.722008 | 0.576389 | 0.815362 | 0.760259 | 0.861301 | 0.561809 | 1.288268 | 0.980979 | 1.043492 | 1.22134 | 0.966239 | 0.975976 | 1.010746 | 0.925196 | 1.122796 | 1.347079 | 0.993446 | 1.593143 | 1.198483 | 1.272487 | 1.006554 | 1.169421 | 0.859039 | 1.129054 | 0.834855 | 0.922166 | 1.466269 | 1.260526 | 0.982144 | 1.062067 | 0.974246 | 0.943923
647 | nonadecanoate (19:0) | Lipid | Long chain fatty acid | 1356 | LC/MS Neg | 6073 | 297.3 | 646-30-0; | 12591 | C16535 | HMDB00772 | 5.578885 | 1.384797 | 0.980613 | 1.357971 | 1.932916 | 1.399949 | 1.067407 | 1.476806 | 0.344348 | 0.867432 | 0.83747 | 1.165458 | 0.344348 | 1.807383 | 2.173006 | 1.003722 | 0.344348 | 0.708952 | 1.188326 | 0.62954 | 0.687914 | 0.680564 | 0.344348 | 0.912394 | 0.804511 | 1.489229 | 1 | 1.4212 | 0.450413 | 0.995649 | 0.783078 | 1.060422 | 1.007174 | 0.633195 | 1.080932 | 0.996278 | 0.737907 | 0.795372 | 1.121089 | 0.677725
639 | oleate (18:1n9) | Lipid | Long chain fatty acid | 1359 | GC/MS | 1984.4 | 339.2 | 112-80-1; | 445639 | C00712 | HMDB00207 | 0.671495 | 0.278683 | 0.361523 | 0.225691 | 0.633332 | 0.266495 | 0.292768 | 0.524015 | 1.493269 | 1.64545 | 1.239565 | 1.418986 | 1.554263 | 4.599172 | 1.566458 | 1.704541 | 1.211735 | 1.253216 | 1.235587 | 1.284545 | 1.200307 | 0.884033 | 0.885138 | 1.059983 | 0.931306 | 0.801323 | 0.995357 | 0.968366 | 0.801826 | 1.081382 | 1.004642 | 1.031634 | 1.050394 | 0.966515 | 0.910144 | 0.880404 | 0.886625 | 1.12598 | 1.098845 | 0.883228
237 | oleoyltaurine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 39732 | LC/MS Neg | 5599.9 | 388.3 | 52514-04-2; | 6437033 |  |  | 1.065878 | 0.249317 | 0.047591 | 0.212671 | 0.500078 | 0.226675 | 0.1305 | 0.441844 | 0.934122 | 1.445773 | 1.169457 | 1.222112 | 2.840729 | 1.688207 | 2.636543 | 1.145863 | 0.393074 | 1.181779 | 3.098668 | 1.079836 | 0.652753 | 1.012143 | 0.559562 | 0.987857 | 2.199541 | 0.852073 | 0.801312 | 1.740564 | 0.361019 | 0.807636 | 0.529219 | 1.555975 | 1.248023 | 0.89898 | 1.117251 | 2.035136 | 1.261389 | 0.787495 | 2.22949 | 0.689748
285 | ophthalmate | Amino acid | Glutathione metabolism | 34592 | LC/MS Pos | 1457 | 290.1 | 495-27-2; | 9817431 |  | HMDB05765 | 0.823066 | 0.662321 | 0.751436 | 0.798538 | 1.817204 | 0.683543 | 1.173559 | 0.693948 | 0.558229 | 1.867361 | 1.397684 | 1.063323 | 1.278057 | 1.28273 | 1.376605 | 1.338816 | 0.636425 | 0.843558 | 0.753596 | 0.5393 | 0.826441 | 0.714578 | 1.678808 | 1.875887 | 0.802367 | 1.933606 | 1.296729 | 1.069128 | 1.356734 | 2.985105 | 0.460136 | 1.221497 | 0.372199 | 0.936676 | 1.508268 | 0.701324 | 1.446407 | 1.425649 | 0.642264 | 0.856919
244 | ornithine | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1493 | GC/MS | 1763.8 | 141.9 | 3184-13-2; | 6262 | C00077 | HMDB03374 | 1.414374 | 0.803795 | 1.159627 | 1.38729 | 1.635395 | 0.886458 | 1.12952 | 1.566719 | 1.0103 | 1.089892 | 0.910263 | 0.684563 | 0.993971 | 1.044588 | 1.529949 | 1.771175 | 1.179626 | 0.806715 | 0.924629 | 0.813768 | 1.006029 | 0.955412 | 0.927227 | 0.864994 | 0.902921 | 1.668514 | 0.985339 | 1.172894 | 0.741481 | 1.157059 | 0.93627 | 0.694806 | 0.639137 | 0.630317 | 1.155192 | 0.468945 | 0.796334 | 1.169873 | 1.177781 | 1.050158
632 | palmitate (16:0) | Lipid | Long chain fatty acid | 1336 | LC/MS Neg | 5619 | 255.3 | 57-10-3; | 985 | C00249 | HMDB00220 | 1.266433 | 0.761527 | 0.519309 | 0.678567 | 1.205407 | 0.631901 | 0.743669 | 0.988677 | 1.017204 | 1.060914 | 0.967857 | 0.978245 | 1.19874 | 1.190971 | 1.214095 | 1.007706 | 0.76631 | 1.021964 | 1.199757 | 1.063991 | 0.828516 | 0.89704 | 0.83507 | 0.9961 | 1.34084 | 1.085109 | 0.906641 | 1.16397 | 0.701001 | 1.095651 | 0.910245 | 1.03991 | 0.982796 | 1.001804 | 1.102026 | 0.998197 | 1.147796 | 0.965068 | 1.221764 | 0.776795
633 | palmitoleate (16:1n7) | Lipid | Long chain fatty acid | 33447 | LC/MS Neg | 5477 | 253.3 | 373-49-9; | 445638 | C08362 | HMDB03229 | 0.942501 | 0.381098 | 0.320204 | 0.32954 | 0.950994 | 0.437308 | 0.369465 | 0.629984 | 1.51707 | 1.116988 | 1.415 | 1.181229 | 1.788382 | 1.958645 | 1.690468 | 1.114413 | 0.912621 | 1.115426 | 1.574875 | 1.196245 | 0.979903 | 0.975946 | 0.965623 | 1.17172 | 1.376692 | 0.874555 | 0.936007 | 1.024054 | 0.672375 | 1.043934 | 0.992199 | 0.917595 | 1.1435 | 1.028123 | 1.007801 | 0.900484 | 1.050984 | 0.938419 | 1.382009 | 0.816472
803 | palmitoyl ethanolamide | Lipid | Endocannabinoid | 38165 | LC/MS Neg | 6416 | 298.4 |  | 4671 |  |  | 2.379233 | 0.942421 | 0.510436 | 1.046134 | 0.841161 | 1.009444 | 1.14307 | 1.352298 | 1.012685 | 1.033743 | 1.264644 | 1.162547 | 3.342647 | 0.986477 | 1.850447 | 1.394427 | 0.817885 | 1.164933 | 2.226065 | 0.907881 | 0.688687 | 0.879788 | 0.723648 | 0.811854 | 1.85736 | 0.990556 | 0.987315 | 0.935631 | 0.540005 | 1.1374 | 0.720125 | 1.081716 | 0.848747 | 0.866878 | 1.471732 | 0.810535 | 0.731979 | 1.118645 | 1.578142 | 0.763788
1004 | palmitoyl sphingomyelin | Lipid | Sphingolipid | 37506 | GC/MS | 2524 | 311.3 |  | 9939941 |  |  | 0.50786 | 0.411363 | 0.545842 | 0.521182 | 0.672434 | 0.434035 | 0.534638 | 0.627855 | 1.593606 | 1.673432 | 1.787287 | 1.502154 | 1.48196 | 1.870756 | 1.463096 | 2.056028 | 1.292527 | 1.330865 | 1.262868 | 1.287835 | 1.259095 | 0.964424 | 0.894389 | 1.035576 | 1.201253 | 0.861659 | 1.011572 | 0.92921 | 0.937185 | 1.168674 | 0.731624 | 0.714599 | 0.836 | 1.43377 | 0.781677 | 0.75059 | 0.988428 | 1.96393 | 1.023645 | 0.796627
1243 | pantothenate | Cofactors and vitamins | Pantothenate and CoA metabolism | 1508 | LC/MS Pos | 2218 | 220.1 | 137-08-6; | 6613 | C00864 | HMDB00210 | 1.26804 | 1.201603 | 1.160816 | 1.10711 | 0.925617 | 1.183261 | 0.978995 | 1.090536 | 0.752114 | 0.747895 | 0.649562 | 0.849779 | 1.066286 | 0.746906 | 1.21195 | 0.902405 | 1.13872 | 1.077825 | 1.078361 | 1.064845 | 1.016668 | 0.883054 | 0.99578 | 0.936374 | 0.959783 | 1.148666 | 1.278588 | 1.116067 | 0.731518 | 0.834382 | 0.9632 | 1.124262 | 0.823682 | 0.744713 | 1.167415 | 1.063626 | 0.712237 | 0.769262 | 1.00422 | 0.803783
88 | p-cresol sulfate | Amino acid | Phenylalanine & tyrosine metabolism | 36103 | LC/MS Neg | 2896 | 187.1 | 3233-57-7; | 4615422 | C01468 |  | 0.387196 | 0.387196 | 0.387196 | 0.387196 | 0.387196 | 0.387196 | 0.387196 | 0.387196 | 1.577918 | 1.060852 | 1.076562 | 0.59294 | 0.387196 | 0.955924 | 0.870363 | 1 | 1.091202 | 1.811934 | 0.95096 | 0.522734 | 0.700404 | 0.670898 | 1.003403 | 2.648876 | 1.748216 | 0.387196 | 0.948295 | 1.169775 | 0.996597 | 0.897931 | 0.739816 | 0.921144 | 1.323717 | 1.119756 | 1.350038 | 0.767272 | 0.944409 | 1.015492 | 1.976371 | 1.412234
621 | pelargonate (9:0) | Lipid | Medium chain fatty acid | 12035 | LC/MS Neg | 4847 | 157.2 | 112-05-0; | 5461016 | C01601 | HMDB00847 | 0.675207 | 0.880781 | 0.9231 | 0.753765 | 1.112691 | 0.790822 | 0.925814 | 0.639222 | 1.184873 | 0.957037 | 0.863795 | 1.494682 | 0.988363 | 1.304878 | 1.176976 | 0.826199 | 1.146871 | 1.367843 | 1.097948 | 1.120765 | 0.928775 | 1.143272 | 1.321221 | 1.258627 | 1.128466 | 1.205961 | 1.011637 | 0.870925 | 0.906491 | 1.042963 | 0.767068 | 1.084494 | 0.753802 | 1.113641 | 1.282353 | 0.853833 | 0.942887 | 0.80565 | 1.280918 | 0.566269
631 | pentadecanoate (15:0) | Lipid | Long chain fatty acid | 1361 | LC/MS Neg | 5522 | 241.3 | 1002-84-2; | 13849 | C16537 | HMDB00826 | 1.155006 | 0.506202 | 0.314809 | 0.503206 | 0.939171 | 0.47413 | 0.432223 | 0.628727 | 1.500172 | 1.312566 | 1.817748 | 0.314809 | 1.721818 | 2.309904 | 2.550657 | 1.539509 | 0.907043 | 1.206056 | 1.280485 | 1.02179 | 0.740597 | 0.97929 | 1.288169 | 1.207835 | 1.060829 | 1.209051 | 0.700831 | 1.113882 | 0.581378 | 1 | 0.683777 | 0.942254 | 0.893071 | 0.964502 | 0.880033 | 1.002192 | 1.141993 | 0.997328 | 1.157956 | 0.750095
127 | phenylacetylglycine | Amino acid | Phenylalanine & tyrosine metabolism | 33945 | LC/MS Neg | 2377 | 192.1 | 500-98-1; | 68144 | C05598 | HMDB00821 | 1.12401 | 1.152714 | 0.877533 | 0.797619 | 0.843432 | 0.78072 | 0.917919 | 0.999792 | 0.88454 | 1.000208 | 0.67322 | 0.757413 | 0.67322 | 0.914633 | 0.67322 | 1.416093 | 1.092328 | 1.254435 | 0.67322 | 0.760864 | 0.67322 | 0.809801 | 1.041851 | 0.747889 | 1.046579 | 1.341054 | 1 | 1.334192 | 0.873563 | 2.132316 | 0.67322 | 1.200955 | 0.806451 | 0.947957 | 1.412118 | 1.367248 | 1.120173 | 0.8832 | 1.502978 | 1.585139
83 | phenylalanine | Amino acid | Phenylalanine & tyrosine metabolism | 64 | LC/MS Pos | 2056 | 166.1 | 63-91-2; | 69256656140 | [NAME] | HMDB00159 | 1.296602 | 1.142545 | 1.304383 | 1.218181 | 1.212298 | 1.10823 | 0.940438 | 1.101397 | 1.029358 | 1.038041 | 0.940444 | 0.997525 | 1.169957 | 0.817658 | 1.383823 | 1.14798 | 0.898237 | 0.914807 | 1.055097 | 0.865748 | 0.991747 | 0.699751 | 1.008253 | 0.841389 | 0.925366 | 1.10996 | 1.07698 | 1.061382 | 0.749109 | 1.156103 | 0.83294 | 1.002475 | 0.691179 | 0.816543 | 0.979922 | 0.858347 | 0.825104 | 0.891565 | 1.121595 | 0.814857
602 | phosphate | Energy | Oxidative phosphorylation | 11438 | GC/MS | 1307.7 | 298.9 | 7664-38-2 ; | 1061 | C00009 | HMDB01429 | 1.125612 | 1.075202 | 1.202769 | 1.172926 | 1.107498 | 1.072893 | 1.06912 | 1.095015 | 1.003323 | 0.933209 | 0.903161 | 0.89731 | 0.943789 | 0.873542 | 1.052656 | 1.048741 | 1.050686 | 1.10926 | 0.950969 | 0.921518 | 1.039693 | 0.935602 | 0.924333 | 1.050188 | 0.947104 | 1.098086 | 1.023924 | 1.021259 | 0.990303 | 0.992521 | 0.970933 | 0.98864 | 0.93775 | 0.943739 | 1.019284 | 1.006588 | 0.952168 | 0.993412 | 0.996677 | 0.845384
534 | phosphoenolpyruvate (PEP) | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 597 | GC/MS | 1595.4 | 369 | 10526-80-4; | 1005 | C00074 | HMDB00263 | 0.499076 | 0.928131 | 1.131596 | 0.865176 | 0.537746 | 0.380583 | 1.021849 | 0.733446 | 0.481838 | 0.455144 | 0.628323 | 0.370505 | 0.64313 | 0.258094 | 0.670821 | 0.600408 | 1.085048 | 1.544571 | 0.83681 | 0.840354 | 1.054649 | 1.283285 | 0.977199 | 1.115192 | 0.978151 | 2.268251 | 1.202091 | 1.153221 | 1.099501 | 0.731517 | 1.124221 | 1.252065 | 1.067131 | 1.239537 | 1.437996 | 1.806337 | 0.832123 | 1.307698 | 1.260698 | 1.071869
877 | phosphoethanolamine | Lipid | Glycerolipid metabolism | 12102 | GC/MS | 1577.3 | 299.1 | 1071-23-4; | 52323241015 | C00346 | HMDB00224 | 0.964018 | 1.326763 | 0.729156 | 0.438227 | 0.667642 | 1.044852 | 0.39975 | 0.822736 | 1.14527 | 1.768104 | 1.27127 | 3.292746 | 2.198209 | 1.261735 | 2.221671 | 2.357589 | 1.571788 | 0.458219 | 1.078608 | 2.180783 | 1.680932 | 0.775898 | 0.673501 | 0.59861 | 0.598057 | 1.330285 | 1.353364 | 0.955148 | 0.859145 | 0.764653 | 1.003251 | 1.116912 | 1.028538 | 1.084233 | 0.996749 | 0.907231 | 0.665894 | 0.467503 | 0.918346 | 0.315203
74 | pipecolate | Amino acid | Lysine metabolism | 1444 | LC/MS Pos | 1120 | 130.1 | 4043-87-2; | 849 | C00408 | HMDB00070 | 2.269477 | 2.239458 | 1.936549 | 2.080565 | 1.701746 | 2.566438 | 1.640188 | 1.685097 | 0.912404 | 0.878771 | 0.882738 | 1.010484 | 1.032429 | 0.744262 | 0.906588 | 0.88485 | 0.954311 | 1.060789 | 1.04909 | 0.941858 | 1.014634 | 0.823374 | 0.890087 | 0.989516 | 0.920896 | 1.09377 | 0.922285 | 1.111754 | 0.86655 | 0.92795 | 0.813722 | 0.916611 | 1.049868 | 1.308911 | 1.101892 | 1.225103 | 0.985367 | 0.90332 | 1.120906 | 0.902887
339 | pro-hydroxy-pro | Peptide | Dipeptide | 35127 | LC/MS Pos | 960 | 229.2 | 18684-24-7; | 11673055 |  | HMDB06695 | 0.999504 | 0.540542 | 1.412338 | 0.729545 | 1.286048 | 0.742665 | 1.45442 | 0.561801 | 1.625741 | 1.018671 | 0.87817 | 1.514597 | 0.871337 | 1.273518 | 1.223995 | 1.137058 | 0.792716 | 1.016105 | 1.273419 | 1.015169 | 0.684605 | 0.558748 | 1.29187 | 1.132854 | 1.002376 | 1.296032 | 1.126001 | 0.903644 | 0.679566 | 0.868259 | 0.597319 | 0.984831 | 1.000496 | 0.984272 | 0.878909 | 0.895397 | 0.745295 | 1.396291 | 0.919574 | 1.158487
246 | proline | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1898 | LC/MS Pos | 796 | 116.1 | 147-85-3; | 1457426971047 | C00148 | HMDB00162 | 1.176643 | 1.075678 | 0.818289 | 0.894752 | 1.18335 | 0.979401 | 0.803908 | 1.020829 | 0.958541 | 1.147404 | 0.932477 | 1.121298 | 1.170339 | 1.044679 | 1.270887 | 1.257932 | 0.99578 | 0.946492 | 1.030982 | 0.953397 | 1.070058 | 0.683547 | 1.0361 | 0.716064 | 0.964452 | 1.168648 | 1.041019 | 1.035814 | 0.735615 | 1.224294 | 0.857051 | 1.017255 | 0.709656 | 0.86756 | 1.00422 | 0.966323 | 0.867276 | 0.982745 | 1.041095 | 0.861164
809 | propionylcarnitine | Lipid | Fatty acid metabolism (also BCAA metabolism) | 32452 | LC/MS Pos | 1589 | 218.2 | 17298-37-2 ; | 107738 | C03017 | HMDB00824 | 2.135468 | 0.648173 | 1.801387 | 0.98561 | 1.236605 | 1.424691 | 2.919598 | 2.106516 | 0.570303 | 0.175248 | 0.627307 | 0.922149 | 0.454569 | 0.384659 | 0.579168 | 0.938428 | 1.072948 | 0.745035 | 0.47899 | 1.284438 | 0.780064 | 1.502221 | 0.801668 | 0.354378 | 0.927052 | 2.851664 | 1.282547 | 0.456141 | 1.564266 | 0.678924 | 1.137813 | 2.438726 | 1.208376 | 1.01439 | 1.643703 | 2.308691 | 0.865017 | 1.120998 | 0.834509 | 1.382654
1181 | pseudouridine | Nucleotide | Pyrimidine metabolism, uracil containing | 33442 | LC/MS Pos | 1180 | 245 | 1445-07-4; |  | C02067 | HMDB00767 | 0.961177 | 1.107216 | 0.741345 | 0.949137 | 0.971882 | 1.137764 | 0.670736 | 1.137479 | 0.752869 | 0.960334 | 0.730483 | 0.900618 | 1.028118 | 0.859567 | 1.566724 | 0.936734 | 1.33132 | 0.99816 | 1.489468 | 0.922497 | 1.519912 | 0.823995 | 1.537551 | 1.580546 | 1.323326 | 1.12741 | 0.824844 | 1.195913 | 0.66912 | 1.682623 | 1.28194 | 1.00184 | 0.66707 | 0.786556 | 1.376781 | 1.11794 | 1.526222 | 1.569998 | 0.962632 | 0.917962
267 | putrescine | Amino acid | Polyamine metabolism | 1408 | GC/MS | 1705.8 | 174 | 110-60-1; |  | C00134 | HMDB01414 | 0.490309 | 0.490309 | 0.490309 | 0.490309 | 0.490309 | 0.490309 | 0.490309 | 0.490309 | 1.781727 | 2.968862 | 1.496709 | 1.951972 | 2.790971 | 4.081861 | 0.822931 | 0.973323 | 0.818808 | 1.192246 | 2.007839 | 0.976959 | 1.332266 | 1.023041 | 0.490309 | 1.067335 | 1.007368 | 0.494477 | 0.603189 | 0.823988 | 0.596934 | 0.965259 | 0.803276 | 0.935497 | 1 | 1.951292 | 0.490309 | 0.892915 | 0.693484 | 1.671085 | 1.841055 | 0.768007
1282 | pyridoxate | Cofactors and vitamins | [NAME] metabolism | 31555 | LC/MS Neg | 2210 | 182.1 | 82-82-6 ; | 6723 | C00847 | HMDB00017 | 1.167195 | 1.236279 | 1.251343 | 0.821296 | 1.352374 | 1.675202 | 0.918856 | 1.468118 | 0.953798 | 0.418258 | 0.905848 | 1.941514 | 1.220061 | 0.396752 | 1.436415 | 1.02577 | 1.118308 | 0.563103 | 1.116766 | 1.448833 | 0.710048 | 0.97423 | 1.020248 | 0.46205 | 0.949578 | 1.639979 | 1.072809 | 0.623501 | 0.790934 | 0.748483 | 0.846646 | 2.356478 | 0.547732 | 0.463303 | 0.979752 | 1.430508 | 0.902865 | 0.792187 | 1.042997 | 1.210402
45 | pyroglutamine* | Amino acid | Glutamate metabolism | 32672 | LC/MS Pos | 764 | 129.2 |  | 134508 |  |  | 1.161086 | 0.975596 | 1.522232 | 1.652166 | 1.834808 | 1.377171 | 1.544083 | 2.144495 | 0.78076 | 0.964345 | 1.5066 | 0.763334 | 0.967834 | 0.923938 | 1.512209 | 1.124829 | 1.892008 | 1.066544 | 0.968572 | 0.954259 | 0.834452 | 1.465428 | 0.768613 | 0.704213 | 0.760638 | 1 | 0.581139 | 0.525409 | 0.629931 | 1.084638 | 0.525409 | 1.08649 | 0.525409 | 0.810135 | 1.942857 | 0.790227 | 1.031428 | 0.714482 | 0.525409 | 1.699079
535 | pyruvate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 599 | GC/MS | 1130.6 | 217 | 127-17-3; | 107735 | C00022 | HMDB00243 | 0.862725 | 1.649751 | 1.85502 | 1.236129 | 1.056915 | 1.73359 | 1.052331 | 1.32229 | 0.750994 | 0.350963 | 0.678836 | 0.590056 | 0.350963 | 0.350963 | 0.801392 | 0.866241 | 0.593201 | 1.237558 | 1.055175 | 1 | 1.109273 | 1.218442 | 0.680355 | 0.350963 | 0.350963 | 0.997078 | 1.061775 | 0.350963 | 1.250276 | 0.544446 | 0.350963 | 0.5855 | 1.018088 | 0.74917 | 0.740473 | 1.154212 | 1 | 1.371361 | 0.946261 | 0.856931
548 | ribitol | Carbohydrate | Nucleotide sugars, pentose metabolism | 15772 | GC/MS | 1692.4 | 217 | 488-81-3; |  | C00474 | HMDB00508 | 1.525945 | 1.961315 | 2.109835 | 1.97608 | 1.068388 | 2.520032 | 1.601111 | 1.911279 | 1.230385 | 0.875305 | 0.47105 | 0.986217 | 0.76084 | 0.515627 | 1.078142 | 1.187099 | 1.406751 | 1.465232 | 0.802916 | 0.93475 | 0.991258 | 0.835222 | 0.633139 | 0.836047 | 0.796538 | 1.187209 | 1.044814 | 1.015223 | 0.765562 | 0.746508 | 1.24518 | 1.337796 | 0.945794 | 0.518447 | 1.008742 | 1.013783 | 0.424693 | 0.50705 | 0.808133 | 0.537059
1260 | riboflavin ([NAME]) | Cofactors and vitamins | [NAME] metabolism | 1827 | LC/MS Pos | 3111 | 377.2 | 83-88-5; | 493570 | C00255 | HMDB00244 | 1.00656 | 1.089619 | 0.932073 | 1.144344 | 0.89345 | 1.369831 | 0.857605 | 1.027394 | 0.65689 | 0.649004 | 0.674611 | 0.990977 | 0.753908 | 0.48599 | 0.993524 | 1.065665 | 1.11906 | 0.954628 | 1.113128 | 1.009023 | 0.996578 | 0.849019 | 1.057982 | 0.712557 | 1.002131 | 1.697316 | 1.229912 | 0.701347 | 1.05286 | 0.842089 | 1.112131 | 1.393553 | 1.086192 | 0.615109 | 1.392738 | 1.345144 | 0.845326 | 0.69256 | 0.997869 | 1.061626
554 | ribose | Carbohydrate | Nucleotide sugars, pentose metabolism | 12080 | GC/MS | 1639.2 | 204 | 50-69-1; | 5311110 | C00121 | HMDB00283 | 2.035362 | 2.279158 | 2.781562 | 2.073587 | 1.44364 | 1.942257 | 1.853979 | 1.689589 | 0.987291 | 1.212146 | 0.500426 | 0.478702 | 0.753013 | 0.481172 | 1.146757 | 0.751909 | 0.668392 | 0.991434 | 0.62781 | 0.721465 | 1.104488 | 0.748873 | 0.672885 | 0.673592 | 0.486506 | 1.083131 | 0.959377 | 1.011647 | 1.374993 | 1.008566 | 1.285445 | 1.040296 | 1.208837 | 0.852101 | 0.828834 | 1.039047 | 1.012709 | 0.760046 | 0.90379 | 0.669356
557 | ribose 5-phosphate | Carbohydrate | Nucleotide sugars, pentose metabolism | 561 | GC/MS | 1928.4 | 315.1 | 18265-46-8;108321-05-7; | 447634 | C00117 | HMDB00618 | 0.354197 | 1.480639 | 4.544898 | 1.653098 | 1.822345 | 1.052346 | 1.986697 | 1.165185 | 0.354197 | 0.950409 | 1 | 0.485939 | 0.354197 | 1.409489 | 1.815557 | 0.478585 | 0.354197 | 0.527134 | 0.354197 | 0.354197 | 0.954319 | 0.479175 | 0.354197 | 0.57914 | 0.354197 | 0.711282 | 2.163317 | 1.524361 | 0.354197 | 1.523346 | 0.910539 | 0.354197 | 0.737533 | 1.806851 | 0.354197 | 0.87128 | 0.897681 | 1.049591 | 0.38104 | 0.354197
559 | ribulose | Carbohydrate | Nucleotide sugars, pentose metabolism | 35855 | GC/MS | 1662 | 306.1 | 488-84-6; | 79021 | C00309 | HMDB00621,HMDB03371 | 1.336339 | 1.19994 | 1.438495 | 1.464356 | 0.707801 | 1.308938 | 0.918295 | 0.8912 | 1.24425 | 1.686197 | 0.716713 | 0.648788 | 0.916391 | 0.904266 | 0.991036 | 0.685145 | 0.927864 | 0.978104 | 1.008964 | 0.94487 | 1.342369 | 1.041085 | 0.876514 | 0.923916 | 0.632742 | 0.941011 | 1.024037 | 1.353358 | 1.043453 | 1.093815 | 1.188135 | 0.861506 | 0.920521 | 1.028723 | 1.085849 | 1.069078 | 1.182497 | 1.021896 | 0.966161 | 0.795442
224 | S-adenosylhomocysteine (SAH) | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 15948 | LC/MS Neg | 1821 | 383.1 | 979-92-0; |  | C00021 | HMDB00939 | 1.009375 | 1.414075 | 1.446211 | 1.43082 | 1.26797 | 1.154965 | 1.204304 | 1.358131 | 0.810746 | 0.480298 | 0.725077 | 0.504895 | 0.523705 | 0.51687 | 1.076084 | 0.807867 | 1.180515 | 1.434113 | 0.935193 | 0.697902 | 0.792965 | 0.763803 | 1.032824 | 1.342913 | 1.032989 | 1.048709 | 0.92218 | 1.430307 | 0.962148 | 0.951291 | 0.990625 | 0.841991 | 0.755073 | 1.097291 | 1.300284 | 1.118641 | 0.959834 | 0.860607 | 1.054164 | 0.814791
551 | sedoheptulose-7-phosphate | Carbohydrate | Nucleotide sugars, pentose metabolism | 35649 | GC/MS | 2070 | 691.35 | 2646-35-7; | 616 | C05382 | HMDB01068 | 0.635649 | 0.268712 | 1.494302 | 2.578701 | 0.511272 | 0.744634 | 1.011434 | 1.6929 | 0.988566 | 0.268712 | 1.959327 | 0.268712 | 1.04804 | 0.808751 | 1.798211 | 0.268712 | 1.463023 | 1.604706 | 1.3337 | 0.268712 | 0.641522 | 0.268712 | 1.01753 | 1.410008 | 0.896443 | 1.638553 | 0.882188 | 0.67749 | 0.308256 | 0.268712 | 0.577935 | 0.268712 | 0.455601 | 1.063154 | 1.34805 | 0.779719 | 0.979155 | 0.268712 | 1.150639 | 0.936846
8 | serine | Amino acid | Glycine, serine and threonine metabolism | 1648 | GC/MS | 1389.1 | 204 | 56-45-1; | 59516857581 | C00065 | HMDB03406 | 1.48711 | 1.267237 | 1.318453 | 1.396696 | 1.447729 | 1.233793 | 1.133289 | 1.262984 | 0.976314 | 0.979195 | 0.884523 | 1.020805 | 1.0021 | 0.877599 | 1.31276 | 1.350315 | 1.084848 | 0.974569 | 0.895069 | 1.039354 | 1.132528 | 0.738553 | 0.830034 | 0.91814 | 0.833799 | 1.247409 | 0.9979 | 0.973618 | 0.769364 | 1.066548 | 0.946216 | 1.115366 | 0.757536 | 0.77128 | 1.06129 | 0.861808 | 0.818758 | 0.924132 | 1.096322 | 0.742261
286 | S-lactoylglutathione | Amino acid | Glutathione metabolism | 15731 | LC/MS Pos | 1683 | 380.1 | 54398-03-7; | 1083 | C03451 | HMDB01066 | 1.273484 | 1.070738 | 1 | 0.464596 | 0.572953 | 0.743133 | 1.14064 | 0.854479 | 0.125403 | 0.107757 | 0.260741 | 0.308959 | 0.107757 | 0.107757 | 0.107757 | 0.107757 | 0.725712 | 0.706706 | 0.725149 | 0.630492 | 1.162722 | 1 | 0.98741 | 0.625452 | 1.201485 | 1.39546 | 0.836874 | 1.480092 | 1.196128 | 1.656837 | 1.183956 | 1.21922 | 1.19071 | 0.904551 | 1.110816 | 1.316028 | 1.880975 | 1.161632 | 0.798292 | 1.084987
281 | S-methylglutathione | Amino acid | Glutathione metabolism | 33944 | LC/MS Pos | 1610 | 322.1 | 2922-56-7; | 3605667 | C11347 |  | 0.58796 | 0.910149 | 1.101697 | 0.682953 | 0.48183 | 0.76305 | 0.772425 | 0.509694 | 0.871451 | 1.425629 | 0.924439 | 1.018624 | 1.639789 | 1.035721 | 1.034064 | 0.928647 | 1.041775 | 1.222584 | 1.432004 | 0.961968 | 1.194853 | 0.985386 | 0.80385 | 1.076078 | 1.177625 | 0.992693 | 1.227199 | 1.148583 | 0.912311 | 1.176149 | 0.965936 | 1.007307 | 0.872289 | 1.293426 | 1.224979 | 0.90291 | 0.725781 | 1.112262 | 1.149756 | 0.897427
495 | sorbitol | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15053 | GC/MS | 1843 | 319.1 | 6706-59-8; | 107428 | C00794 | [NAME] | 3.247326 | 2.671308 | 2.654865 | 1.451475 | 1.244927 | 2.294436 | 2.349449 | 3.162753 | 1.343897 | 1.134634 | 1.212872 | 0.894211 | 1.065159 | 0.662065 | 1.639064 | 1.450628 | 0.913242 | 1.277436 | 0.812358 | 0.857136 | 1.266389 | 0.827166 | 0.505999 | 0.788628 | 0.651422 | 0.643686 | 0.838583 | 1.720912 | 0.764766 | 0.911552 | 0.878655 | 0.668134 | 1.055418 | 1.418043 | 0.944582 | 1.088448 | 0.924901 | 0.582866 | 0.899209 | 0.504594
270 | spermidine | Amino acid | Polyamine metabolism | 485 | LC/MS Pos | 533 | 146.2 | 124-20-9; | 1102 | C00315 | HMDB01257 | 0.807542 | 0.915704 | 1.089232 | 1.109165 | 0.797814 | 1.253163 | 0.939974 | 0.726 | 1.204893 | 1.224141 | 1.239314 | 0.918346 | 1.775847 | 1.404348 | 0.99938 | 1.00064 | 1.04437 | 1.017836 | 1.636269 | 1.063422 | 0.926871 | 0.99936 | 0.84783 | 0.957975 | 1.00062 | 0.717853 | 1.146026 | 1.053446 | 1.069905 | 0.995543 | 0.988356 | 0.995347 | 0.755108 | 1.258957 | 0.918725 | 0.881496 | 0.74609 | 1.002032 | 1.288917 | 0.810538
993 | sphinganine | Lipid | Sphingolipid | 17769 | LC/MS Pos | 5175 | 302.3 | 3102-56-5; | 3126 | C00836 | HMDB00269 | 0.223339 | 0.666544 | 0.223339 | 0.920134 | 0.223339 | 0.901804 | 0.223339 | 0.527417 | 0.586574 | 2.270185 | 3.298101 | 1.20003 | 1.868562 | 0.301749 | 2.058359 | 1.974766 | 0.923016 | 0.707158 | 1.909923 | 1.175198 | 0.223339 | 1.250499 | 0.415065 | 1.096479 | 0.441231 | 0.932804 | 1.540668 | 0.91276 | 1.025836 | 1.4727 | 0.317801 | 1.009498 | 0.223339 | 1.366879 | 0.974164 | 0.618398 | 0.223339 | 1.744656 | 1.37723 | 0.990502
995 | sphingosine | Lipid | Sphingolipid | 17747 | LC/MS Pos | 5197 | 300.2 | 123-78-4; | 5353955 | C00319 | HMDB00252 | 0.070325 | 1.011344 | 0.097083 | 1.208939 | 0.11987 | 1.17361 | 0.116244 | 0.318202 | 1.15992 | 2.799908 | 7.322706 | 1.729547 | 4.118215 | 0.095359 | 4.094324 | 1.928232 | 1.515699 | 0.656854 | 3.541524 | 1.271484 | 0.521531 | 0.879629 | 0.84008 | 0.988656 | 0.819478 | 0.968024 | 2.398403 | 0.709022 | 1.469376 | 1.599079 | 0.296882 | 0.682787 | 0.11436 | 1.530477 | 1.284679 | 0.703966 | 0.134648 | 1.81007 | 2.668841 | 0.775612
1019 | squalene | Lipid | Sterol/Steroid | 1518 | GC/MS | 2205 | 69 | 111-02-4; | 638072 | C00751 | HMDB00256 | 1.153352 | 0.908525 | 1.045305 | 0.86636 | 0.879163 | 1.006393 | 1.083884 | 0.556761 | 2.036615 | 1.581822 | 2.237368 | 2.515866 | 1.482507 | 1.464779 | 1.788349 | 2.234808 | 1.271551 | 1.166745 | 0.905145 | 1.149554 | 1.055703 | 0.893059 | 0.817502 | 0.713165 | 1.071542 | 0.935767 | 0.813217 | 0.993607 | 0.782528 | 1.20333 | 0.899465 | 0.707727 | 0.710979 | 0.974905 | 0.90804 | 0.815588 | 0.913551 | 1.029109 | 0.954695 | 1.009122
1584 | stachydrine | Xenobiotics | Food component/Plant | 34384 | LC/MS Pos | 860 | 144.1 | 4136-37-2; | 115244 | C10172 | HMDB04827 | 0.819233 | 1 | 1.385973 | 1.616416 | 0.959397 | 0.101596 | 1.040603 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596 | 0.101596
637 | stearate (18:0) | Lipid | Long chain fatty acid | 1358 | LC/MS Neg | 5886 | 283.4 | 57-11-4; | 5281 | C01530 | HMDB00827 | 1.828919 | 0.99756 | 0.646985 | 0.924493 | 1.009615 | 0.978671 | 0.719301 | 1.058222 | 0.928876 | 1.085261 | 0.824231 | 1.015415 | 1.533601 | 1.351085 | 1.500256 | 1.169746 | 0.664549 | 1.00855 | 1.448122 | 0.955908 | 0.96428 | 0.847584 | 0.899061 | 1.002439 | 1.239517 | 1.055528 | 1.062388 | 1.184047 | 0.590924 | 1.132949 | 0.955024 | 0.952048 | 1.223471 | 0.884931 | 1.045201 | 0.948058 | 0.990385 | 0.948057 | 1.173969 | 0.870117
646 | stearidonate (18:4n3) | Lipid | Long chain fatty acid | 33969 | LC/MS Neg | 5381 | 275.3 | 111174-40-4 ; | 5312508 | C16300 | HMDB06547 | 4.713179 | 0.784262 | 0.55929 | 1.540727 | 4.227376 | 1.050276 | 1.413654 | 3.271187 | 0.255052 | 0.206959 | 0.31181 | 0.365047 | 0.33007 | 0.317923 | 0.903619 | 0.258829 | 1.211931 | 1.905894 | 1.680662 | 1.275263 | 0.555576 | 1.013352 | 1.724663 | 1.726303 | 1.176493 | 1.320297 | 0.461977 | 0.986648 | 0.400023 | 0.762586 | 0.325387 | 0.923023 | 0.448805 | 0.770442 | 1.578932 | 1.404388 | 1.096381 | 1.142241 | 1.771197 | 0.842178
590 | succinate | Energy | Krebs cycle | 1437 | LC/MS Neg | 618 | 117.1 | 110-15-6; | 1110 | C00042 | HMDB00254 | 1.028316 | 1 | 0.893224 | 0.865002 | 0.923187 | 0.978508 | 0.996828 | 0.903809 | 0.984607 | 0.77597 | 0.810604 | 1.817936 | 0.971164 | 1.229916 | 1.0395 | 0.931144 | 1.036234 | 0.966649 | 1.195779 | 1.026412 | 0.963121 | 0.700758 | 1.076094 | 1.690132 | 0.946673 | 1.335837 | 1.152944 | 1.866657 | 1.01687 | 1.426476 | 1.003172 | 1.23832 | 0.809513 | 0.681528 | 0.988257 | 0.681528 | 1.035652 | 0.962135 | 1.004538 | 1.057057
592 | succinyl CoA | Energy | Krebs cycle | 36857 | LC/MS Neg | 1800 | 866.1 | 108347-97-3; | 1111 | C00091 | HMDB01022 | 2.021754 | 1.153231 | 4.508963 | 1.038045 | 1.991306 | 0.699895 | 4.402153 | 1.28478 | 1.164284 | 0.58139 | 2.10028 | 0.853767 | 0.87756 | 1.19709 | 1.553765 | 1.279899 | 1.002016 | 2.073308 | 0.431048 | 0.834207 | 0.928689 | 0.702018 | 0.997984 | 1.76776 | 1.553488 | 0.626098 | 0.775949 | 1.496358 | 0.931501 | 0.961955 | 0.857804 | 0.498848 | 0.979004 | 1.173411 | 2.097375 | 0.775311 | 0.767698 | 1.416311 | 0.995283 | 0.688138
591 | succinylcarnitine | Energy | Krebs cycle | 37058 | LC/MS Pos | 1401 | 262.1 |  |  |  |  | 0.39675 | 0.330097 | 0.612294 | 0.158498 | 0.251259 | 0.295837 | 0.319842 | 0.284355 | 0.656557 | 0.802802 | 0.851417 | 0.937694 | 1.113002 | 0.698073 | 1.009161 | 0.536764 | 0.823647 | 1.082991 | 1.416358 | 1.11516 | 1.683666 | 1.102986 | 1.163219 | 1.498863 | 0.840423 | 1.036817 | 1.33786 | 1.578322 | 0.885505 | 1.183193 | 1.284197 | 1.160909 | 1.070578 | 1.315914 | 1.449996 | 1.536158 | 1.161171 | 0.963183 | 0.990839 | 0.633362
500 | tagatose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 35864 | GC/MS | 1770 | 217.1 |  | 92092 | C00795 | HMDB03418 | 1.849105 | 0.914203 | 0.598 | 0.641064 | 0.848032 | 0.565048 | 1.402679 | 0.998087 | 1.40975 | 1.374182 | 0.829681 | 1.214656 | 1.04038 | 3.215489 | 0.813646 | 1.536582 | 1.361131 | 1.226771 | 1.229484 | 1.634824 | 1.492829 | 0.803608 | 0.326126 | 1.001913 | 0.556774 | 0.483839 | 1.321485 | 1.212577 | 0.806211 | 0.704991 | 0.95962 | 1.063833 | 0.909349 | 0.860288 | 1.355569 | 1.135222 | 1.17455 | 0.906109 | 0.934352 | 0.807059
222 | taurine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 32975 | LC/MS Pos | 687 | 126.1 | 107-35-7; | 11234068592 | C00245 | HMDB00251 | 0.840055 | 0.808346 | 0.723763 | 0.79991 | 0.593792 | 0.826684 | 0.650898 | 0.692877 | 1.04167 | 0.97149 | 1.005898 | 1.000641 | 0.933511 | 1.037564 | 0.684506 | 0.748985 | 0.887448 | 1.179951 | 1.043979 | 1.022432 | 0.999681 | 1.050795 | 1.031946 | 1.16423 | 1.144335 | 0.747044 | 0.867914 | 1.044353 | 1.157496 | 0.989567 | 1.000319 | 0.999359 | 1.07163 | 1.252524 | 0.874343 | 1.117659 | 1.185157 | 1.107578 | 1.20374 | 0.957561
843 | taurochenodeoxycholate | Lipid | Bile acid metabolism | 18494 | LC/MS Neg | 5218 | 498.3 | 6009-98-9; | 387316 | C05465 | HMDB00951 | 0.888405 | 0.310603 | 0.765026 | 0.786526 | 1.848055 | 0.506393 | 0.979884 | 0.875894 | 0.293749 | 1.79295 | 1.517914 | 2.026608 | 3.302346 | 1.152469 | 2.091966 | 0.862863 | 0.427683 | 2.11833 | 1.512562 | 0.901522 | 1.131599 | 0.881002 | 1.020115 | 2.38904 | 0.602512 | 0.439506 | 0.587754 | 0.959723 | 0.79831 | 2.059285 | 0.634066 | 0.521233 | 0.681206 | 1.518646 | 1.240747 | 1.040277 | 2.339748 | 1.364981 | 4.246227 | 1.216821
841 | taurocholate | Lipid | Bile acid metabolism | 18497 | LC/MS Neg | 5122 | 514.3 | 145-42-6; |  | C05122 | HMDB00036 | 1.727052 | 0.813205 | 1.052454 | 2.107851 | 2.867464 | 0.940932 | 1.231372 | 2.180134 | 0.38 | 1.233547 | 1.191291 | 2.251928 | 1.781494 | 1.098189 | 1.399999 | 1.002516 | 0.594745 | 1.374082 | 0.947547 | 0.797412 | 0.737676 | 0.741587 | 0.590615 | 2.003339 | 0.510865 | 0.842448 | 0.846287 | 0.997484 | 0.781113 | 1.267142 | 0.643009 | 0.635604 | 0.334437 | 0.624319 | 1.088851 | 1.201718 | 1.661571 | 0.724717 | 2.544432 | 0.925184
848 | taurodeoxycholate | Lipid | Bile acid metabolism | 12261 | LC/MS Neg | 5243 | 498.3 | 207737-97-1; | 2733768 | C05463 | HMDB00896 | 2.180948 | 0.559985 | 0.7016 | 0.895747 | 3.579944 | 0.327834 | 0.879031 | 1.432971 | 0.427447 | 0.597018 | 1.162805 | 1.027986 | 1.5228 | 1.050863 | 2.410622 | 0.877806 | 0.682177 | 1.187511 | 1.583582 | 0.847936 | 0.589635 | 0.840946 | 1.006631 | 1.808461 | 0.906382 | 1.038432 | 1.050505 | 1.069383 | 0.721905 | 1.216372 | 0.616205 | 1.011585 | 0.49433 | 0.988415 | 1.372846 | 1.216923 | 0.993369 | 0.464826 | 1.807345 | 0.719577
872 | tauroursodeoxycholate | Lipid | Bile acid metabolism | 39378 | LC/MS Neg | 5002.6 | 498.4 | 14605-22-2; |  |  | HMDB00874 | 1.36006 | 0.358034 | 0.941514 | 1.033748 | 2.050811 | 0.502839 | 1.053884 | 1.050213 | 0.256708 | 1.654534 | 1.700586 | 1.50888 | 4.385232 | 1.167494 | 2.685111 | 0.916819 | 0.622283 | 1.635398 | 0.946116 | 0.476684 | 0.905725 | 0.526015 | 1.467235 | 2.351237 | 0.470363 | 0.987941 | 0.494894 | 1.6554 | 0.60598 | 1.946983 | 0.474624 | 0.261842 | 0.494456 | 0.765126 | 1.300174 | 0.829677 | 2.092303 | 1.012059 | 3.327242 | 0.793925
724 | tetradecanedioate | Lipid | Fatty acid, dicarboxylate | 35669 | LC/MS Neg | 3970 | 257.2 | 821-38-5; | 13185 |  | HMDB00872 | 1.526868 | 0.981459 | 0.727719 | 0.787729 | 1.332722 | 0.768129 | 0.922846 | 1.323745 | 0.79047 | 0.645747 | 0.979261 | 0.868793 | 0.795269 | 0.972866 | 1.372033 | 1.034612 | 1.192184 | 1.651142 | 0.755439 | 0.758298 | 0.516245 | 0.901998 | 1.020739 | 1.205969 | 1.070303 | 3.411709 | 1.361136 | 1.182753 | 1.128245 | 1.364548 | 0.861258 | 1.825524 | 0.64624 | 0.534339 | 1.864687 | 1.404313 | 0.664853 | 1.018541 | 1.047513 | 0.957596
1262 | thiamin (Vitamin B1) | Cofactors and vitamins | Thiamine metabolism | 5341 | LC/MS Pos | 740 | 265.1 | 59-43-8; |  |  |  | 1.719285 | 1.617222 | 1.490426 | 1.214096 | 1.464689 | 1.419226 | 1.578549 | 1.505476 | 0.915584 | 0.655211 | 0.977095 | 1.033273 | 0.840949 | 0.508547 | 1.30992 | 0.855481 | 0.991342 | 0.986428 | 0.984087 | 0.944589 | 1.020194 | 0.797102 | 1.019472 | 0.91166 | 0.98548 | 1.227163 | 0.926971 | 1.129749 | 1.008658 | 1.010689 | 0.898028 | 1.195543 | 0.788695 | 0.704212 | 1.226858 | 0.989311 | 0.957528 | 0.868011 | 1.030443 | 1.054776
1199 | threonate | Cofactors and vitamins | Ascorbate and aldarate metabolism | 27738 | GC/MS | 1560.7 | 292.1 | 70753-61-6; | 151152 | C01620 | HMDB00943 | 0.816028 | 0.673457 | 0.63933 | 0.496072 | 0.798398 | 0.520456 | 0.815116 | 0.933362 | 0.712164 | 0.521819 | 0.905079 | 0.764573 | 0.652276 | 0.780559 | 0.757079 | 1.27904 | 0.970319 | 1.066638 | 1.315919 | 0.890542 | 1.382617 | 1.808424 | 1.05576 | 1.474703 | 0.644608 | 0.738101 | 1.029681 | 0.922089 | 1.756502 | 1.151377 | 1.077949 | 1.238162 | 1.279658 | 1.085492 | 1.07023 | 1.627237 | 1.512572 | 1.080672 | 1.081964 | 1.142948
17 | threonine | Amino acid | Glycine, serine and threonine metabolism | 1284 | LC/MS Pos | 713 | 120.1 | 72-19-5; | 69710196288 | C00188 | HMDB00167 | 1.232631 | 1.197052 | 1.10515 | 1.267237 | 1.427097 | 1.232267 | 1.08582 | 1.165248 | 1.001061 | 0.984539 | 1.07645 | 1.095706 | 1.114365 | 0.873277 | 1.349042 | 1.323114 | 1.009733 | 0.994203 | 0.998939 | 1.005797 | 0.949821 | 0.685853 | 1.016958 | 0.954742 | 0.971564 | 1.259908 | 0.950995 | 0.922626 | 0.781025 | 1.074688 | 0.768738 | 1.067541 | 0.618383 | 0.71214 | 0.967637 | 0.837215 | 0.774363 | 0.938034 | 0.989129 | 0.830038
1173 | thymidine | Nucleotide | Pyrimidine metabolism, thymine containing | 39539 | LC/MS Neg | 1935 | 284.8 | 50-89-5; | 5789 | C00214 | HMDB00273 | 0.846872 | 1.470161 | 1.157155 | 1.379284 | 0.876138 | 2.227735 | 1.348212 | 1.183126 | 1.504907 | 1.557322 | 1.687196 | 2.326742 | 1.860648 | 0.7737 | 1.570164 | 1.64831 | 1.074182 | 0.811821 | 1.583478 | 1.358187 | 1.168266 | 0.881952 | 0.872349 | 0.877349 | 0.847074 | 1.22743 | 1.073173 | 0.579185 | 0.636061 | 0.828697 | 0.653346 | 1.118048 | 0.885245 | 0.653665 | 0.780686 | 0.859265 | 0.574418 | 0.621403 | 0.926827 | 0.626685
207 | [NAME] | Amino acid | [NAME], leucine and isoleucine metabolism | 35428 | LC/MS Pos | 2317 | 244.1 | 64191-86-2; |  |  | HMDB02366 | 0.644113 | 0.702963 | 1.129212 | 0.720323 | 0.630812 | 0.950251 | 1.150549 | 0.844281 | 0.637159 | 0.411801 | 0.876232 | 1.463627 | 1.213455 | 0.477786 | 0.746332 | 1.059373 | 1.019787 | 0.690265 | 1.170093 | 1.815447 | 1.125565 | 1.857485 | 0.572928 | 0.496966 | 0.980213 | 1.358664 | 1.89021 | 0.539022 | 1.109092 | 1.009533 | 0.673965 | 2.586166 | 1.437965 | 0.990467 | 1.78991 | 1.432979 | 0.512077 | 1.532932 | 0.864185 | 1.173413
252 | trans-4-hydroxyproline | Amino acid | Urea cycle; arginine-, proline-, metabolism | 32306 | LC/MS Pos | 705 | 132.1 | 51-35-4; | 58106971053 | C01157 | HMDB00725 | 1.080662 | 2.15594 | 1.194808 | 0.319198 | 0.319198 | 1.749995 | 1.777545 | 1.175106 | 0.760622 | 0.319198 | 0.749693 | 1.580152 | 0.937808 | 0.319198 | 1.088904 | 0.774123 | 0.319198 | 0.56325 | 0.453513 | 0.922562 | 0.694651 | 1.435814 | 1.054119 | 0.949961 | 1.025073 | 1.026288 | 0.959726 | 0.739707 | 0.974927 | 1.139803 | 1.13421 | 0.783774 | 1.042506 | 0.682034 | 0.791048 | 1 | 1.074675 | 1.011165 | 0.737368 | 0.319198
145 | tryptophan | Amino acid | Tryptophan metabolism | 54 | LC/MS Pos | 2445 | 205.1 | 73-22-3; | 69235166305 | C00078 | HMDB00929 | 1.306245 | 1.160987 | 1.067833 | 1.230747 | 1.176385 | 1.151044 | 1.016596 | 1.068291 | 0.822189 | 1.16199 | 0.914717 | 1.08267 | 1.251878 | 0.864934 | 1.390665 | 1.214226 | 0.938425 | 0.950969 | 1.140601 | 0.965542 | 0.99989 | 0.781399 | 0.921706 | 0.80893 | 0.867932 | 1.105429 | 1.161138 | 0.982035 | 0.649768 | 1.093556 | 0.824086 | 1.017965 | 0.68708 | 0.793174 | 1.00011 | 0.856287 | 0.731059 | 0.910816 | 1.029245 | 0.844258
99 | tyrosine | Amino acid | Phenylalanine & tyrosine metabolism | 1299 | LC/MS Pos | 1516 | 182.1 | 60-18-4; | 60576942100 | C00082 | HMDB00158 | 1.278307 | 0.888502 | 0.93048 | 1.208991 | 1.361891 | 0.725522 | 0.988899 | 0.98037 | 0.908733 | 1.137239 | 0.985832 | 1.14101 | 1.174899 | 0.911746 | 1.478913 | 1.331967 | 1.068121 | 1.039566 | 1.107283 | 1.000694 | 0.983382 | 0.72333 | 1.011101 | 0.98948 | 0.942129 | 1.267232 | 1.0542 | 1.208932 | 0.687754 | 1.322784 | 0.850158 | 1.000602 | 0.653387 | 0.900565 | 1.20652 | 0.788418 | 0.779494 | 0.999398 | 1.072354 | 0.861786
576 | UDP-galactose | Carbohydrate | Nucleotide sugars | 15860 | GC/MS | 1973 | 243.1 | 2956-16-3;91183-98-1; | 18068 | C00052 | HMDB000302 | 0.817009 | 0.557511 | 1.038044 | 0.998774 | 1.423604 | 0.557511 | 1.512575 | 1.188995 | 1.338729 | 1.464128 | 0.908939 | 1.096226 | 1.325636 | 1.001226 | 0.992504 | 0.846728 | 0.909772 | 0.86979 | 0.962319 | 0.664757 | 0.955328 | 1.403584 | 1.049613 | 1.209877 | 1.058347 | 0.82538 | 0.595166 | 1.013836 | 0.652427 | 1.375581 | 0.845047 | 0.811674 | 0.557511 | 1.188947 | 1.11262 | 0.699036 | 1.491436 | 0.872416 | 1.007496 | 0.806427
1178 | uracil | Nucleotide | Pyrimidine metabolism, uracil containing | 605 | GC/MS | 1370.4 | 241 | 66-22-8; | 1174 | C00106 | HMDB00300 | 1.006527 | 1.041487 | 0.883697 | 1.047497 | 0.772798 | 1.05409 | 0.684204 | 0.838356 | 0.946016 | 0.608697 | 0.82746 | 1.013481 | 0.993473 | 0.608917 | 1.069746 | 1.110692 | 1.215038 | 1.033359 | 1.074102 | 0.986519 | 1.290815 | 1.093154 | 0.751297 | 0.867614 | 0.83713 | 1.122549 | 1.200694 | 0.771598 | 0.965798 | 0.724337 | 1.340735 | 1.210917 | 1.236868 | 0.823567 | 1.423888 | 1.189822 | 0.963065 | 0.889423 | 1.323776 | 0.957507
1149 | urate | Nucleotide | Purine metabolism, urate metabolism | 1604 | GC/MS | 1928 | 441.2 | 69-93-2;120K5305; |  | C00366 | HMDB00289 | 1.922028 | 2.939326 | 1.105212 | 1.603014 | 0.928061 | 1.397452 | 1.390833 | 0.585405 | 0.790476 | 1 | 0.881039 | 3.364939 | 1.437396 | 0.31735 | 0.999266 | 1.68284 | 1.54145 | 0.31735 | 1.551015 | 0.31735 | 0.750505 | 0.31735 | 0.492108 | 0.31735 | 0.819905 | 0.31735 | 2.220016 | 0.31735 | 0.31735 | 0.31735 | 1.100808 | 1.468126 | 0.72988 | 0.620558 | 0.589058 | 0.568786 | 0.31735 | 0.377227 | 1.000734 | 0.793679
245 | urea | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1670 | GC/MS | 1223.9 | 171 | 57-13-6; | 117616150869 | C00086 | HMDB00294 | 1.477127 | 2.638816 | 1.149605 | 2.019971 | 1.289468 | 2.449133 | 1.008486 | 2.219787 | 0.80634 | 0.960745 | 0.728695 | 1.056709 | 0.853216 | 0.52024 | 0.93315 | 1.425283 | 1.019479 | 1.16013 | 0.991514 | 1.182094 | 1.366197 | 0.507639 | 0.88572 | 0.986772 | 0.785432 | 1.458769 | 1.140039 | 0.938616 | 0.857641 | 1.013228 | 1.193993 | 0.932775 | 1.167092 | 0.745863 | 0.987224 | 0.722384 | 0.848363 | 0.800758 | 1.080626 | 0.937606
1180 | uridine | Nucleotide | Pyrimidine metabolism, uracil containing | 606 | LC/MS Neg | 1467 | 243.1 | 58-96-8; | 6029 | C00299 | HMDB00296 | 1.193621 | 1.341458 | 1.166187 | 1.254609 | 1.379509 | 1.363803 | 1.555983 | 1.332493 | 1.118406 | 0.918645 | 0.794524 | 0.862751 | 1.049226 | 0.751308 | 1.081263 | 0.943083 | 0.931064 | 0.993241 | 1.073956 | 0.959488 | 0.677237 | 0.824855 | 0.951756 | 1.008563 | 1.142749 | 1.284178 | 0.862776 | 1.134868 | 0.965859 | 1.048237 | 0.846624 | 1.042731 | 0.593722 | 0.843301 | 0.792693 | 1.006759 | 0.862284 | 0.96352 | 1.034141 | 0.867253
814 | valerylglycine | Lipid | Fatty acid metabolism | 36768 | LC/MS Pos | 2824 | 160.1 | 24003-66-5; | 4737557 |  | HMDB00927 | 2.281593 | 1.01949 | 1.091964 | 0.987112 | 0.913741 | 1.19146 | 1.252536 | 1.425636 | 0.828367 | 1.031098 | 0.836882 | 1.094112 | 0.730802 | 0.974708 | 0.531748 | 0.626947 | 1.449899 | 0.92345 | 1.246469 | 0.872571 | 0.783378 | 0.864384 | 1.280147 | 0.424429 | 1.11737 | 1.735382 | 0.852869 | 1.012888 | 1.051615 | 1.274096 | 0.937642 | 0.794477 | 1.457297 | 1.22273 | 0.973395 | 1.315331 | 1.026605 | 0.805368 | 0.77532 | 0.877836
190 | [NAME] | Amino acid | [NAME], leucine and isoleucine metabolism | 1649 | LC/MS Pos | 1040 | 118.1 | 72-18-4; | 69710186287 | C00183 | HMDB00883 | 1.274318 | 1.076981 | 1.064387 | 1.264959 | 1.200881 | 1.068384 | 0.989911 | 1.226482 | 0.78652 | 1.020303 | 0.803629 | 0.968381 | 1.040719 | 0.878223 | 1.262353 | 1.204333 | 1.037879 | 0.995039 | 1.010089 | 0.905537 | 0.963202 | 0.773215 | 1.015043 | 0.860247 | 0.893759 | 1.214656 | 1.016704 | 1.022671 | 0.632432 | 1.110546 | 0.795663 | 1.004961 | 0.647011 | 0.830434 | 1.034425 | 0.884833 | 0.753947 | 0.937307 | 0.930971 | 0.90856
1095 | xanthine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 3147 | LC/MS Pos | 1430 | 153.1 | 69-89-6; | 1188 | C00385 | HMDB00292 | 1.105839 | 0.931179 | 0.850628 | 1.041691 | 1.064163 | 0.978253 | 1.010659 | 0.999392 | 0.948484 | 0.913225 | 0.880994 | 1.064647 | 0.932379 | 0.902748 | 1.059278 | 1.038926 | 1.056541 | 1.069168 | 0.989341 | 1.007189 | 0.971099 | 0.941564 | 1.027523 | 1.022288 | 1.095917 | 1.098717 | 1.079669 | 1.000608 | 0.957016 | 0.925063 | 0.979397 | 1.119233 | 0.986583 | 0.952299 | 1.143463 | 1.039771 | 0.983203 | 0.976797 | 1.094422 | 0.916112
1096 | xanthosine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 15136 | LC/MS Pos | 1785 | 285 | 146-80-5; | 64959 | C01762 | HMDB00299 | 3.674927 | 3.456397 | 2.586205 | 2.012722 | 1.424625 | 2.542953 | 2.419268 | 2.628151 | 0.986799 | 0.796907 | 0.963625 | 0.845661 | 0.911053 | 0.742237 | 1.010907 | 1.193823 | 1.17055 | 1.121221 | 0.925582 | 0.959594 | 0.989093 | 0.916752 | 1.036911 | 0.739044 | 0.858352 | 1.581572 | 1.321932 | 1.313154 | 0.827016 | 0.907284 | 0.876491 | 1.034014 | 0.837783 | 0.917937 | 0.984494 | 1.391757 | 1.079006 | 0.733562 | 1.045418 | 0.965986
565 | xylitol | Carbohydrate | Nucleotide sugars, pentose metabolism | 4966 | GC/MS | 1677.6 | 307.2 | 87-99-0; | 6912 | C00379 | HMDB00568 | 1.476718 | 1.298116 | 1.53123 | 0.987771 | 0.771161 | 0.766426 | 1.391376 | 1.695199 | 0.815744 | 0.359023 | 0.699464 | 0.786637 | 0.910326 | 0.707774 | 0.897693 | 1.175159 | 1.325627 | 1.012229 | 0.795688 | 0.681974 | 1.346606 | 0.576726 | 0.976062 | 1.244296 | 1.045174 | 1.108837 | 0.850449 | 1.024178 | 1.057425 | 1.78499 | 1.070741 | 0.775163 | 0.938039 | 0.627689 | 1.023937 | 1.945464 | 1.40035 | 1.238266 | 0.883874 | 0.620329
570 | xylonate | Carbohydrate | Nucleotide sugars, pentose metabolism | 35638 | GC/MS | 1722 | 292 | 73686-31-7; | 6602431 | C00502,C05411 |  | 1.401079 | 0.946701 | 1.316146 | 1.025828 | 0.722621 | 0.93781 | 0.875644 | 0.974172 | 0.44485 | 0.457623 | 0.480586 | 0.649095 | 0.354019 | 0.23443 | 0.393038 | 0.531008 | 0.978197 | 0.898813 | 1.131573 | 1.332645 | 1.939153 | 1.404068 | 0.582864 | 0.712553 | 1.007171 | 1.091142 | 0.932328 | 0.850576 | 2.014313 | 1.167367 | 1.698075 | 1.833626 | 2.182116 | 1.192412 | 1.102838 | 1.893299 | 1.498837 | 1.19285 | 0.992829 | 1.645288
 | X - 03094 |  |  | 12774 | GC/MS | 1978.7 | 299 |  |  |  |  | 1.104535 | 1.16254 | 1.306952 | 1.22517 | 1.149221 | 0.859503 | 1.095303 | 1.206208 | 0.938412 | 0.827471 | 0.854157 | 0.918963 | 0.776443 | 0.655318 | 1.00239 | 1.035482 | 1.195147 | 1.090812 | 0.89408 | 0.958258 | 1.011978 | 0.946182 | 1.018429 | 1.123034 | 0.876574 | 1.192254 | 1.065239 | 1.040671 | 0.950679 | 0.958953 | 0.99761 | 1.023204 | 0.859179 | 0.967423 | 0.95014 | 1.096379 | 1.027962 | 0.976796 | 0.835548 | 0.929728
 | X - 03998 |  |  | 16028 | GC/MS | 1252 | 171 |  |  |  |  | 1.132089 | 0.546243 | 1.249807 | 0.998751 | 1.017957 | 1.127797 | 1.097636 | 1.00962 | 0.890903 | 0.546243 | 0.803045 | 0.742113 | 0.941069 | 0.879526 | 1.102434 | 0.87976 | 0.973221 | 1.499425 | 0.906244 | 1.369376 | 1.068457 | 0.997121 | 1.092259 | 1 | 0.842768 | 1.35085 | 1.121267 | 1.258924 | 0.904246 | 1.166418 | 1.150044 | 0.753827 | 0.982043 | 1.873233 | 0.925843 | 1.236794 | 1.065259 | 0.662271 | 0.937823 | 0.769486
 | X - 04051 |  |  | 16116 | GC/MS | 1968.7 | 357.1 |  |  |  |  | 0.549202 | 0.168506 | 0.777365 | 0.284006 | 0.476165 | 0.373424 | 0.599619 | 0.309754 | 1.46812 | 1.659996 | 1.51217 | 1.026128 | 3.115446 | 1.993821 | 1.037034 | 1.042319 | 0.955425 | 1.039786 | 2.790879 | 1.073579 | 2.365149 | 1.335977 | 0.711521 | 1.326851 | 1.283013 | 0.731866 | 0.962966 | 0.973872 | 0.431329 | 1.774528 | 1.178981 | 0.551935 | 1.548936 | 1.724464 | 0.563963 | 0.339992 | 0.538541 | 0.784866 | 1.515121 | 0.57294
 | X - 04077 |  |  | 16135 | GC/MS | 2266.5 | 227 |  |  |  |  | 0.224961 | 0.746812 | 0.661511 | 0.224961 | 3.418478 | 0.305064 | 2.220959 | 1.026377 | 0.867477 | 1.060246 | 0.82022 | 0.871388 | 0.224961 | 1.780977 | 0.760126 | 1.257365 | 1.196839 | 0.224961 | 0.224961 | 0.785402 | 0.224961 | 1.388168 | 1.076939 | 1.421317 | 2.014082 | 0.851348 | 0.224961 | 2.974303 | 0.923061 | 1.877737 | 0.224961 | 0.699952 | 0.224961 | 1.057843 | 0.224961 | 0.973623 | 0.848027 | 0.224961 | 1.795966 | 0.95055
 | X - 04272 |  |  | 16508 | GC/MS | 1838.2 | 669.3 |  |  |  |  | 0.661887 | 1.008159 | 0.970045 | 1.363296 | 0.983981 | 0.788429 | 1.04718 | 0.605784 | 1.349564 | 1.41168 | 1.18907 | 0.991841 | 0.365455 | 1.4631 | 0.845401 | 0.713184 | 1.075385 | 2.048089 | 0.484125 | 1.498966 | 1.134035 | 0.826318 | 1.544824 | 0.845111 | 0.49045 | 1.013433 | 1.243912 | 1.210945 | 1.223142 | 1.071619 | 0.605808 | 0.798518 | 1.358306 | 0.810365 | 0.852353 | 0.665834 | 1.016019 | 1.630282 | 0.870232 | 0.378866
 | X - 04498 |  |  | 16821 | GC/MS | 1434.9 | 103 |  |  |  |  | 0.445499 | 0.445499 | 1.230742 | 0.445499 | 0.445499 | 0.445499 | 0.445499 | 1.031792 | 0.675519 | 0.445499 | 0.445499 | 1.333226 | 0.622785 | 0.445499 | 0.445499 | 0.445499 | 1.222248 | 0.445499 | 1.137789 | 0.973987 | 1.202965 | 0.766294 | 0.479267 | 1.173723 | 1.241549 | 0.445499 | 1.269043 | 0.445499 | 1.440412 | 0.969068 | 1.012969 | 1.026013 | 0.987031 | 0.445499 | 0.944946 | 0.722603 | 0.62777 | 0.445499 | 0.91705 | 0.445499
 | X - 04795 |  |  | 17388 | GC/MS | 2350.3 | 309 |  |  |  |  | 1.274805 | 1.833222 | 1.304883 | 0.96584 | 0.500503 | 0.500503 | 1.04462 | 0.962912 | 0.688745 | 1.1253 | 0.683398 | 0.542985 | 0.500503 | 0.500503 | 0.582523 | 0.525071 | 0.853008 | 0.500503 | 0.679119 | 0.500503 | 1.419985 | 1.076306 | 0.848969 | 0.500503 | 1.128009 | 0.825093 | 1.007467 | 0.878648 | 1.798504 | 1.070243 | 0.978783 | 1.021717 | 1.913279 | 0.978283 | 1 | 0.500503 | 1.551361 | 1.092355 | 0.751353 | 1.146415
 | X - 05229 |  |  | 17989 | GC/MS | 1461.6 | 211.1 |  |  |  |  | 0.621477 | 0.658134 | 0.541806 | 0.661417 | 0.733385 | 0.375198 | 0.454232 | 1.307668 | 1.455193 | 2.029665 | 1.390081 | 1.644376 | 1.870603 | 1.819488 | 1.625468 | 0.998737 | 1.222975 | 0.801159 | 1.213358 | 0.792115 | 1.415024 | 1.082965 | 1.044843 | 0.870286 | 0.989447 | 1.350909 | 0.953418 | 0.812485 | 0.922024 | 1.270664 | 0.743329 | 1 | 0.705205 | 1.23386 | 0.833833 | 0.871782 | 1.079212 | 1.288069 | 1.010553 | 0.375198
 | X - 05978 |  |  | 19110 | GC/MS | 1468.6 | 232.1 |  |  |  |  | 1.511449 | 1.027911 | 1.70345 | 0.972089 | 1.838786 | 2.484173 | 1.476083 | 1.959639 | 1.021387 | 0.319635 | 0.878516 | 0.319635 | 0.831601 | 0.319635 | 0.992698 | 0.319635 | 1.061254 | 0.319635 | 0.922884 | 0.319635 | 1.314289 | 0.615347 | 0.897512 | 0.937912 | 0.954875 | 2.222049 | 1.038357 | 0.319635 | 0.823699 | 0.319635 | 1.007302 | 0.319635 | 0.77868 | 1.402718 | 0.650677 | 0.511514 | 0.638962 | 0.319635 | 1.189138 | 0.319635
 | X - 06227 |  |  | 19363 | GC/MS | 1210.5 | 196.1 |  |  |  |  | 1.476227 | 2.136423 | 2.00034 | 2.068329 | 1.134949 | 2.088003 | 1.351326 | 1.465898 | 0.993973 | 0.989657 | 0.894305 | 0.775393 | 0.995248 | 0.776149 | 1.110428 | 1.534088 | 1.143239 | 1.531023 | 0.979553 | 1.010343 | 1.175639 | 0.773948 | 0.999733 | 0.478731 | 0.870084 | 1.557365 | 0.985127 | 0.956485 | 1.037943 | 0.816786 | 0.978161 | 1.177085 | 0.89322 | 0.768211 | 0.856571 | 1.250678 | 1.033738 | 0.857901 | 1.000267 | 0.228316
 | X - 06350 |  |  | 19414 | GC/MS | 1936.4 | 169.1 |  |  |  |  | 0.465691 | 0.88149 | 0.465691 | 0.465691 | 0.903598 | 0.747649 | 1.461795 | 0.465691 | 1.206719 | 1.60059 | 0.911601 | 1.079857 | 1.224953 | 0.465691 | 0.910646 | 0.61525 | 0.956961 | 1.156162 | 1.232735 | 0.465691 | 1.095698 | 1.117368 | 0.85306 | 0.465691 | 0.465691 | 0.465691 | 1.250515 | 1.569187 | 0.718376 | 0.513685 | 1.043039 | 0.465691 | 0.821273 | 1.129312 | 0.924247 | 0.865361 | 1.20503 | 0.920143 | 1.161154 | 0.465691
 | X - 06649 |  |  | 19599 | GC/MS | 1955.2 | 299.2 |  |  |  |  | 0.948113 | 1.157109 | 2.018822 | 1.183241 | 1.261188 | 0.943114 | 1.260319 | 1.041044 | 1.104697 | 0.833465 | 0.816805 | 1.158904 | 1.051887 | 0.880582 | 1.196385 | 1.045699 | 1.222722 | 1.155063 | 0.651999 | 1.211049 | 0.57893 | 1.729216 | 1.268735 | 1.25706 | 1.256457 | 0.662994 | 1.296233 | 1.416927 | 0.556933 | 0.676528 | 0.564962 | 0.65597 | 0.443409 | 0.958956 | 0.797561 | 0.880297 | 0.417635 | 0.472877 | 0.860785 | 0.792181
 | X - 06666 |  |  | 19602 | GC/MS | 2053.1 | 318.2 |  |  |  |  | 1.024638 | 1.103184 | 0.909281 | 0.919463 | 1.240036 | 0.728718 | 0.954094 | 0.846636 | 1.010834 | 0.773444 | 0.989166 | 0.915424 | 0.896912 | 0.80767 | 0.967961 | 1.325422 | 1.367656 | 1.195956 | 0.910775 | 1.146319 | 0.840644 | 0.939795 | 1.314059 | 1.286667 | 1.084124 | 1.043193 | 0.967796 | 1.065928 | 1.295845 | 1.264517 | 0.883842 | 1.256344 | 0.697854 | 0.882374 | 1.243326 | 0.991115 | 1.308806 | 1.008885 | 1.073931 | 0.739423
 | X - 06667 |  |  | 19603 | GC/MS | 2074 | 217.1 |  |  |  |  | 1.634227 | 1.479954 | 2.628144 | 1.565954 | 1.484709 | 1.701311 | 1.967798 | 1.894428 | 1.177653 | 1.034543 | 0.889299 | 0.837829 | 1.068737 | 0.800662 | 1.00481 | 0.800305 | 0.875753 | 0.890654 | 0.959239 | 0.976968 | 0.770018 | 0.829992 | 0.879421 | 1.057546 | 1.300099 | 1.416201 | 0.767228 | 1.182997 | 1.302196 | 0.998125 | 0.989801 | 1.001875 | 0.654663 | 0.740692 | 1.113854 | 1.271923 | 0.92035 | 0.872008 | 0.99519 | 0.93133
 | X - 06989 |  |  | 20018 | GC/MS | 2229 | 332.2 |  |  |  |  | 0.327813 | 0.588608 | 0.327813 | 0.327813 | 0.493517 | 0.327813 | 0.624493 | 1.103285 | 1.779082 | 0.327813 | 1 | 0.327813 | 1.165851 | 0.327813 | 0.810715 | 1.543576 | 1.500451 | 0.327813 | 0.855432 | 0.327813 | 0.712537 | 0.327813 | 0.8595 | 1.137388 | 1.222024 | 0.327813 | 0.327813 | 1.495863 | 0.327813 | 0.745419 | 0.860775 | 0.327813 | 1.073919 | 1.068536 | 1.045899 | 0.931464 | 0.327813 | 0.327813 | 1.095515 | 0.683147
 | X - 07890 |  |  | 21013 | GC/MS | 2752.2 | 129 |  |  |  |  | 1.535883 | 1.205465 | 1.019689 | 0.084202 | 2.104379 | 1.045611 | 1.586497 | 1.54639 | 0.970592 | 0.81031 | 0.674846 | 0.564209 | 0.969672 | 1.586094 | 0.968755 | 0.772632 | 1.162338 | 1.346578 | 1.008113 | 0.829453 | 0.964245 | 1.048934 | 1.10555 | 1.030446 | 1.241027 | 1.127655 | 0.942564 | 1.027968 | 0.95048 | 0.947151 | 1.045546 | 0.992488 | 0.735551 | 0.900871 | 0.980114 | 1.007512 | 1.003522 | 0.901086 | 0.996478 | 0.874725
 | X - 08166 |  |  | 21390 | GC/MS | 1187.2 | 231.2 |  |  |  |  | 0.79265 | 0.848687 | 1.245496 | 1.177805 | 1.222435 | 0.738677 | 1.187484 | 1.28199 | 0.807579 | 1.110874 | 1.008275 | 0.568206 | 1.039755 | 1.127375 | 1.034193 | 0.750444 | 1.193739 | 0.463287 | 0.748781 | 0.958979 | 0.991725 | 1.137225 | 0.952053 | 1.157874 | 0.869218 | 1.017886 | 1.061958 | 0.982114 | 1.154848 | 1.143588 | 0.84582 | 0.771394 | 0.649965 | 1.26419 | 0.876169 | 0.953529 | 1.048422 | 1.288884 | 0.722416 | 0.873967
 | X - 08167 |  |  | 21391 | GC/MS | 1211.8 | 216.1 |  |  |  |  | 1.109306 | 1.01195 | 0.979861 | 1.338509 | 1.36699 | 0.951382 | 0.986675 | 0.904538 | 0.893968 | 1.063605 | 0.987565 | 0.930771 | 1.246742 | 0.963259 | 1.043727 | 1.004114 | 1.148993 | 1.466516 | 0.822995 | 0.624988 | 1.012435 | 1.064581 | 1.151405 | 1.177902 | 1.276301 | 0.995886 | 0.815563 | 1.140495 | 0.965658 | 0.912073 | 1.054784 | 0.836169 | 0.564702 | 1.355907 | 0.774539 | 0.983703 | 1.062753 | 1.147945 | 0.869826 | 0.60774
 | X - 08169 |  |  | 21394 | GC/MS | 1568.4 | 268.1 |  |  |  |  | 0.955904 | 1.036716 | 0.81344 | 0.903123 | 0.627227 | 0.9964 | 0.478796 | 0.827549 | 1.030046 | 1.0036 | 0.768693 | 0.939224 | 0.903896 | 0.917298 | 0.849998 | 0.764874 | 1.118831 | 1.147676 | 0.981502 | 0.92452 | 1.240491 | 1.020609 | 0.876892 | 1.381544 | 1.116653 | 0.873338 | 1.192912 | 1.192681 | 1.020557 | 1.212286 | 1.184417 | 1.330059 | 1.018498 | 1.433055 | 0.841657 | 1.340364 | 1.095514 | 0.908037 | 1.258358 | 0.762062
 | X - 08172 |  |  | 21397 | GC/MS | 1678.1 | 173.1 |  |  |  |  | 0.98132 | 0.893229 | 1.019813 | 0.839442 | 0.699648 | 0.815613 | 0.583226 | 6.376686 | 1.096537 | 0.96237 | 0.659207 | 0.473663 | 0.898134 | 1.03763 | 0.948248 | 3.324849 | 1.280134 | 0.731146 | 0.998737 | 0.925032 | 0.845332 | 1.671218 | 1.001263 | 0.876122 | 1.099984 | 3.281329 | 0.982837 | 3.137921 | 1.129041 | 1.976935 | 1.031975 | 0.697822 | 0.759647 | 1.086895 | 1.114539 | 0.880231 | 1.171311 | 2.232505 | 1.294676 | 4.557894
 | X - 08766 |  |  | 22032 | GC/MS | 2033.9 | 315.1 |  |  |  |  | 1.106427 | 1.580982 | 1.135194 | 1.05644 | 1.319121 | 0.978803 | 1.173553 | 1.262799 | 0.833105 | 0.474401 | 0.73938 | 0.696873 | 0.892703 | 0.689076 | 1.035956 | 1.15525 | 1.310705 | 0.983548 | 0.782317 | 0.798905 | 0.797559 | 1.016452 | 1.115279 | 1.201338 | 0.917826 | 1.308448 | 0.703254 | 1.052236 | 1.206889 | 0.857414 | 0.964044 | 1.100021 | 0.816831 | 0.837268 | 1.125776 | 0.861371 | 1.122117 | 0.758282 | 0.838802 | 1.045462
 | X - 08791 |  |  | 22052 | GC/MS | 2599.5 | 311.3 |  |  |  |  | 0.238781 | 0.676649 | 0.238781 | 0.717566 | 0.238781 | 0.835499 | 0.523002 | 0.684833 | 1.203764 | 1.499439 | 0.860228 | 2.478133 | 1.463662 | 1.194621 | 0.238781 | 1.612756 | 1.433987 | 1.752255 | 1.723953 | 2.208903 | 1.098491 | 1.076241 | 0.901509 | 0.833335 | 1.180894 | 0.34026 | 1.156211 | 0.805376 | 0.594761 | 1.016766 | 0.399602 | 0.391987 | 0.731408 | 0.238781 | 0.701343 | 0.753662 | 0.238781 | 1.259066 | 1.167933 | 1
 | X - 08895 |  |  | 22344 | GC/MS | 1792.3 | 174.1 |  |  |  |  | 1.097991 | 0.459855 | 0.74233 | 1.475454 | 0.955839 | 0.501648 | 0.392666 | 0.534189 | 1.291063 | 1.08461 | 1.005718 | 0.833446 | 1.162527 | 1.465313 | 0.994282 | 0.596685 | 1.342983 | 1.615916 | 0.75525 | 0.585173 | 1.172241 | 0.821095 | 1.098968 | 1.603812 | 1.692811 | 0.687096 | 0.642789 | 1.033401 | 0.961583 | 1.207635 | 0.70908 | 1.290648 | 0.655829 | 1.601342 | 0.862393 | 1.168793 | 1.660515 | 0.966599 | 2.158633 | 0.528872
 | X - 08988 |  |  | 22481 | GC/MS | 1485.9 | 160.1 |  |  |  |  | 1.396495 | 1.54738 | 1.669584 | 0.722094 | 0.504039 | 1.365661 | 0.386736 | 1.131338 | 0.452839 | 0.686171 | 0.587891 | 1.33138 | 1.208246 | 0.628659 | 0.600172 | 0.858213 | 1.160813 | 0.978283 | 1.321693 | 1.022693 | 2.525355 | 0.906566 | 0.386736 | 0.94311 | 0.568473 | 1.033053 | 2.257873 | 1.021717 | 0.839187 | 0.844337 | 2.740168 | 1.208585 | 2.72368 | 0.793143 | 0.710248 | 1.566746 | 0.386736 | 0.882579 | 0.551501 | 1.152963
 | X - 08994 |  |  | 22494 | GC/MS | 1878.7 | 447.2 |  |  |  |  | 1.008036 | 0.812066 | 0.83756 | 0.785136 | 0.85523 | 0.689399 | 1.063141 | 0.906026 | 0.945788 | 0.62046 | 0.964023 | 0.988858 | 0.704048 | 0.28821 | 0.55062 | 1.323091 | 1.25602 | 1.553726 | 1.155989 | 0.979486 | 1.212359 | 1.153085 | 1.083203 | 1.379573 | 1.035738 | 1.45631 | 0.542448 | 0.889224 | 0.733281 | 0.963865 | 1.220826 | 1.182456 | 0.451334 | 1.038118 | 1.14088 | 1.25416 | 1.202106 | 1.228837 | 0.991964 | 1.011142
 | X - 09026 |  |  | 22548 | GC/MS | 1599.5 | 156 |  |  |  |  | 2.383644 | 1.383468 | 1.217253 | 1.572517 | 2.031331 | 1.540998 | 1.254586 | 0.631339 | 0.470246 | 1.287599 | 0.593629 | 0.992474 | 0.958734 | 0.695885 | 0.870624 | 0.813368 | 0.470246 | 1.006148 | 0.906442 | 0.808825 | 1.164825 | 1.134451 | 1.041265 | 1.133822 | 0.470246 | 1.336734 | 1.216977 | 0.993852 | 0.470246 | 0.828327 | 0.470246 | 0.564824 | 0.470246 | 0.5635 | 0.808011 | 0.470246 | 0.765283 | 1.295643 | 0.470246 | 0.470246
 | X - 10358 |  |  | 25400 | GC/MS | 1729.5 | 292.1 |  |  |  |  | 1.445556 | 1.123374 | 1.280749 | 0.803329 | 0.650129 | 0.855162 | 0.994001 | 1.073248 | 0.588854 | 0.323291 | 0.522773 | 0.54525 | 0.431077 | 0.199567 | 0.405026 | 0.473835 | 0.99836 | 0.871616 | 1.190434 | 1.329232 | 1.922227 | 1.438685 | 0.669305 | 0.756765 | 1.00164 | 1.085566 | 0.921563 | 0.771837 | 1.930005 | 1.083593 | 1.914946 | 1.792485 | 2.359078 | 0.926752 | 1.393373 | 1.896907 | 1.321453 | 1.307721 | 0.965526 | 1.486152
 | X - 10445 |  |  | 32894 | LC/MS Pos | 1939 | 250.1 |  |  |  |  | 1.050284 | 0.864298 | 1.261515 | 1.145979 | 1.081271 | 0.701147 | 0.909812 | 0.936107 | 0.623446 | 0.91367 | 0.646211 | 0.561368 | 0.847341 | 1.107666 | 1.260797 | 0.848079 | 1.010014 | 1.339314 | 0.981218 | 0.869887 | 1.001522 | 1.063893 | 1.177467 | 1.397952 | 0.858806 | 0.856263 | 0.734784 | 1.582415 | 0.900649 | 1.314284 | 0.998478 | 0.872972 | 1.047122 | 1.724779 | 1.164678 | 0.836176 | 0.807394 | 1.403462 | 1.018697 | 1.10806
 | X - 10457 |  |  | 33014 | LC/MS Pos | 1515 | 261.2 |  |  |  |  | 2.07197 | 1.598734 | 1.43728 | 1.789682 | 1.31841 | 1.701924 | 1.445814 | 2.27625 | 0.619732 | 0.316096 | 0.5466 | 0.379333 | 0.280225 | 0.362972 | 1.051577 | 0.663734 | 1.053788 | 1.221187 | 0.569798 | 0.867274 | 0.762758 | 0.674631 | 1.351719 | 1.16779 | 0.634568 | 1.636605 | 0.77373 | 1.235898 | 1.271066 | 1.021014 | 0.824376 | 0.978986 | 0.948423 | 0.718968 | 1.339424 | 1.398195 | 1.082036 | 0.770808 | 0.686091 | 0.830755
 | X - 10458 |  |  | 32955 | LC/MS Neg | 3666 | 231.2 |  |  |  |  | 3.993299 | 4.655874 | 5.910494 | 5.561408 | 3.201936 | 4.952186 | 6.217644 | 4.282768 | 0.273732 | 0.215461 | 0.311139 | 0.345268 | 0.215461 | 0.215461 | 0.3022 | 0.293093 | 1 | 0.910331 | 0.929863 | 0.919722 | 1.184662 | 1.021438 | 0.892592 | 0.830038 | 0.819397 | 1.456787 | 0.782147 | 1 | 2.136422 | 1.529857 | 1.052214 | 1.186151 | 0.983244 | 0.630105 | 1.451414 | 2.371867 | 1.222011 | 0.894266 | 0.699323 | 0.974597
 | X - 10460 |  |  | 26418 | GC/MS | 2771.4 | 204 |  |  |  |  | 0.139077 | 1.347069 | 1.448687 | 1 | 0.139077 | 1.280048 | 0.551313 | 0.139077 | 0.139077 | 0.151703 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077 | 0.139077
 | X - 10500 |  |  | 27256 | GC/MS | 1229.9 | 211 |  |  |  |  | 0.754546 | 0.663115 | 0.884364 | 0.808017 | 1.170703 | 0.492588 | 0.497707 | 0.801327 | 1.170275 | 1.073213 | 1.148735 | 1.235605 | 0.971966 | 1.089135 | 1.360876 | 1.390641 | 1.183737 | 1.295932 | 0.850651 | 0.950848 | 1.145796 | 0.988366 | 0.688859 | 1.13819 | 1.075605 | 1.064968 | 1.028034 | 0.650545 | 0.913919 | 0.780527 | 0.86794 | 1.060566 | 0.875182 | 0.946629 | 1.164185 | 1.481753 | 1.121235 | 1.011634 | 0.89134 | 0.872452
 | X - 10510 |  |  | 27278 | GC/MS | 2470 | 297.2 |  |  |  |  | 0.556516 | 0.625928 | 0.213171 | 0.639473 | 0.799829 | 0.293856 | 0.718521 | 0.857375 | 1.3985 | 1.260271 | 1.838959 | 1.347937 | 1.287382 | 1.833694 | 1.447974 | 1.559884 | 1.408596 | 1.330916 | 1.062357 | 0.872529 | 1.151602 | 1.033455 | 0.866579 | 1.061614 | 0.884932 | 0.935295 | 1.165204 | 0.783915 | 1.144532 | 1.066047 | 0.864927 | 0.864624 | 0.543546 | 1.277107 | 0.886286 | 0.966545 | 0.937643 | 1.755886 | 1.138597 | 0.519945
 | X - 10593 |  |  | 33066 | LC/MS Pos | 1256 | 172.2 |  |  |  |  | 2.326261 | 2.546927 | 2.919375 | 2.235764 | 1.401437 | 2.685874 | 2.362431 | 2.560874 | 0.700157 | 0.451277 | 0.834104 | 1.24892 | 0.783263 | 0.430635 | 1.118207 | 1.328522 | 1.234747 | 0.975361 | 0.79101 | 0.842766 | 0.771502 | 0.846324 | 0.965612 | 1.004672 | 1.034388 | 1.904535 | 1.309843 | 0.446216 | 0.673939 | 0.678143 | 1.145037 | 1.450015 | 0.797248 | 0.632966 | 1.558904 | 1.589873 | 0.414791 | 0.995328 | 0.72256 | 0.731263
 | X - 10609 |  |  | 27888 | GC/MS | 1961 | 348.2 |  |  |  |  | 2.396282 | 1.115716 | 0.855196 | 1.317264 | 0.706742 | 0.936305 | 0.450307 | 1.460846 | 0.460796 | 0.937167 | 1.023061 | 1.021312 | 1.49152 | 0.48745 | 0.767469 | 1.311334 | 1.329104 | 2.200518 | 1.704876 | 1.000935 | 2.455455 | 1.079267 | 0.450307 | 0.543862 | 0.879537 | 0.996229 | 2.096219 | 1.34377 | 0.802814 | 0.953345 | 2.487853 | 0.450307 | 1.695863 | 0.725254 | 0.814096 | 0.999065 | 0.855196 | 1.536388 | 0.976939 | 0.823956
 | X - 10611 |  |  | 27890 | GC/MS | 1998 | 369.1 |  |  |  |  | 0.918823 | 1.06252 | 1.434335 | 1.241784 | 1.489105 | 0.788823 | 0.882924 | 0.921879 | 0.887974 | 1.050865 | 0.748039 | 1.067524 | 0.837231 | 0.406961 | 0.89478 | 1.303664 | 1.562733 | 0.761569 | 0.794658 | 0.993568 | 1.032959 | 1.111141 | 0.967041 | 0.895906 | 1.066337 | 1.141006 | 1.317197 | 0.818929 | 1.445111 | 1.212418 | 1.35862 | 0.970122 | 1.176189 | 0.958335 | 0.945906 | 1.207108 | 1.387106 | 1.006432 | 0.720957 | 0.610085
 | X - 10677 |  |  | 28774 | GC/MS | 1438 | 269.1 |  |  |  |  | 0.972043 | 0.640038 | 1.328362 | 1.025738 | 1.214141 | 1.034326 | 1.301762 | 1.058296 | 0.849018 | 0.966732 | 0.819974 | 0.231627 | 0.977449 | 0.883085 | 1.362826 | 0.80271 | 1.058652 | 1.288185 | 0.914933 | 0.692178 | 1.287324 | 0.90882 | 0.962029 | 1.333155 | 1.13466 | 0.945914 | 0.800301 | 1.441859 | 1.022551 | 1.014367 | 0.854101 | 1.015087 | 0.94278 | 1.026589 | 1.106313 | 1.198866 | 1.079393 | 0.985633 | 0.91349 | 0.701198
 | X - 10747 |  |  | 30285 | GC/MS | 1174.9 | 204.1 |  |  |  |  | 1.550264 | 1.346236 | 1.893601 | 1.306281 | 0.481329 | 1.503983 | 1.031445 | 0.242255 | 0.634944 | 0.811047 | 1.008634 | 0.698407 | 0.625356 | 0.242255 | 0.606455 | 0.242255 | 1.116868 | 0.922915 | 1.123172 | 1.079464 | 1.723546 | 0.242255 | 0.631391 | 0.242255 | 0.663747 | 0.242255 | 0.242255 | 1.343481 | 0.508387 | 0.649982 | 1.028578 | 0.504683 | 0.374916 | 1.38204 | 1.28756 | 0.693691 | 1.359055 | 1.077085 | 0.991366 | 0.539525
 | X - 10875 |  |  | 31360 | GC/MS | 1458 | 227 |  |  |  |  | 1.795751 | 0.869019 | 1.393347 | 1.442211 | 1.552553 | 1.205177 | 1.17671 | 0.99659 | 1.052082 | 1.236928 | 0.977321 | 1.2353 | 0.991679 | 0.666451 | 1.232075 | 0.871189 | 1.152495 | 0.680686 | 0.915643 | 0.669035 | 0.966008 | 0.666451 | 1.002934 | 1.438747 | 0.807302 | 1.373906 | 1.200546 | 1.00341 | 0.952483 | 0.666451 | 1.233323 | 0.991836 | 0.98544 | 1.178439 | 0.997066 | 0.962282 | 0.97067 | 0.882608 | 0.955711 | 1.069038
 | X - 10876 |  |  | 31361 | GC/MS | 1485.9 | 70.9 |  |  |  |  | 0.973178 | 0.772099 | 0.829924 | 0.690928 | 0.98047 | 0.758673 | 0.642989 | 0.958189 | 1.136002 | 1.082471 | 0.969302 | 0.812679 | 1.019842 | 1.640419 | 1.01953 | 1.02432 | 1.233009 | 1.098513 | 0.903286 | 1.123555 | 1.16301 | 0.893867 | 0.937654 | 0.97568 | 1.099094 | 0.933531 | 0.96566 | 1.095652 | 1.024647 | 1.069438 | 1.213903 | 0.95399 | 1.109109 | 1.138607 | 0.776615 | 1.164125 | 0.865722 | 1.335956 | 1.062713 | 0.77721
 | X - 11081 |  |  | 32057 | GC/MS | 1596 | 159 |  |  |  |  | 1.615547 | 0.987606 | 1.159299 | 1.38172 | 1.146939 | 0.940476 | 0.619173 | 1.133662 | 0.755111 | 1.13007 | 0.756957 | 0.93956 | 1.399478 | 1.029207 | 1.558206 | 1.42865 | 1.5364 | 0.987659 | 0.767418 | 0.971457 | 1.605927 | 0.791044 | 0.434676 | 1.012341 | 1.064609 | 1.305543 | 1.025987 | 1.13621 | 0.725329 | 1.194613 | 0.974013 | 0.865295 | 0.363776 | 0.839212 | 0.966959 | 0.923417 | 0.697213 | 1.029209 | 1.02833 | 0.805711
 | X - 11204 |  |  | 32518 | LC/MS Pos | 5263 | 229.2 |  |  |  |  | 0.974282 | 0.954681 | 0.65236 | 0.940646 | 1.029321 | 0.848646 | 0.766659 | 1.138699 | 1.060888 | 1.131046 | 1.180257 | 0.904015 | 1.211752 | 0.75424 | 1.405109 | 1.188827 | 1.008799 | 1.097386 | 1.207385 | 1.014995 | 0.879394 | 0.953477 | 0.762441 | 0.978127 | 0.845691 | 0.986357 | 1.056907 | 1.059128 | 1.000717 | 1.04653 | 0.685843 | 1.005406 | 0.607643 | 0.994594 | 0.999283 | 1.044371 | 0.763264 | 0.966305 | 1.071266 | 1.053529
 | X - 11315 |  |  | 32632 | LC/MS Pos | 1210 | 130.2 |  |  |  |  | 1.558325 | 1.565343 | 2.042199 | 1.075205 | 1.719361 | 2.115609 | 1.553896 | 1.747836 | 0.851025 | 0.88663 | 0.4697 | 0.604482 | 1.121057 | 1.005422 | 0.4697 | 0.4697 | 0.724101 | 1.269409 | 0.611102 | 0.7975 | 1.1169 | 0.4697 | 0.860134 | 0.4697 | 0.838704 | 0.938004 | 0.998943 | 1 | 1.152829 | 0.911665 | 0.990352 | 1.027176 | 1.001057 | 1.084643 | 1.047313 | 0.613868 | 0.830389 | 0.909378 | 0.847518 | 0.4697
 | X - 11327 |  |  | 32644 | LC/MS Pos | 5176 | 269.2 |  |  |  |  | 0.990256 | 0.746243 | 0.626878 | 0.701107 | 1.042205 | 0.571566 | 0.849787 | 1.014301 | 1.191777 | 0.957082 | 1.002957 | 0.993367 | 1.023077 | 1.006633 | 1.164184 | 1.148597 | 0.905571 | 1.185993 | 0.901495 | 1.032238 | 0.760081 | 0.874665 | 1.097651 | 0.930704 | 1.180541 | 1.047537 | 0.997043 | 1.255727 | 0.75521 | 0.964552 | 0.744265 | 1.103603 | 0.88524 | 1.202811 | 1.233966 | 0.881765 | 1.08646 | 1.098318 | 1.059814 | 0.971411
 | X - 11334 |  |  | 32651 | LC/MS Pos | 982 | 259.1 |  |  |  |  | 1.433826 | 2.646736 | 2.093126 | 1.749923 | 2.155814 | 1.832203 | 1.694653 | 1.046055 | 1.891988 | 1.217869 | 0.833398 | 0.957527 | 1.698221 | 1.93356 | 2.127234 | 1.097758 | 0.744989 | 0.922174 | 1.599376 | 0.659102 | 0.812331 | 0.520554 | 0.859818 | 1.022246 | 0.449876 | 0.977754 | 0.449876 | 1.096294 | 1.072463 | 1.060333 | 0.926888 | 0.774987 | 0.617928 | 0.604054 | 0.850783 | 0.571325 | 0.927537 | 0.677201 | 0.839444 | 0.449876
 | X - 11342 |  |  | 32659 | LC/MS Neg | 870 | 113.1 |  |  |  |  | 0.672746 | 0.578015 | 0.330758 | 0.858728 | 0.521413 | 0.516805 | 0.479896 | 0.685358 | 0.957133 | 0.814869 | 0.799099 | 0.330758 | 0.965827 | 1.36379 | 1.010023 | 1.270732 | 1.177928 | 0.330758 | 1.119294 | 0.330758 | 0.989977 | 1.353872 | 1.241487 | 0.330758 | 1.033669 | 0.330758 | 1.057883 | 0.330758 | 0.878604 | 0.330758 | 0.919935 | 0.330758 | 1.02664 | 0.330758 | 1.563716 | 1.070938 | 1.121899 | 1.219944 | 1.228079 | 1
 | X - 11412 |  |  | 32729 | LC/MS Pos | 3836 | 204.2 |  |  |  |  | 1.350258 | 1.060015 | 1.032157 | 1.041903 | 1.171184 | 0.987185 | 0.962713 | 1.403877 | 1.094479 | 0.752839 | 0.918503 | 0.624389 | 0.931421 | 1.043715 | 0.849091 | 1.177678 | 1.250594 | 1.069044 | 1.03174 | 0.761061 | 1.05579 | 0.770322 | 0.917345 | 1.012815 | 0.960543 | 1.258114 | 1.440568 | 1.250411 | 1.219541 | 0.840464 | 1.315509 | 0.957169 | 0.742159 | 0.977141 | 0.933575 | 0.956398 | 0.889718 | 1.160232 | 0.96826 | 0.938567
 | X - 11533 |  |  | 32850 | LC/MS Neg | 4904 | 243.2 |  |  |  |  | 0.924658 | 0.838283 | 0.817487 | 0.998893 | 1.215866 | 0.749099 | 0.903265 | 0.932372 | 0.940907 | 0.90882 | 1.07608 | 0.927306 | 1.018269 | 0.903234 | 1.266882 | 1.166959 | 1.054535 | 1.259666 | 1.108202 | 0.897962 | 0.855976 | 1.017266 | 1.219343 | 1.157224 | 1.15271 | 1.042448 | 0.958174 | 1.08687 | 0.895938 | 1.002737 | 0.834259 | 1.001106 | 0.751288 | 1.132759 | 1.155864 | 0.873981 | 0.981731 | 1.026715 | 1.281929 | 0.746414
 | X - 11542 |  |  | 32859 | LC/MS Pos | 5247 | 245.2 |  |  |  |  | 0.906191 | 1.015996 | 0.714072 | 1.154958 | 0.877097 | 1.024951 | 0.752039 | 0.820517 | 0.879864 | 0.927393 | 1.39218 | 0.886874 | 1.048118 | 0.531724 | 1.500149 | 0.843582 | 1.119876 | 0.971786 | 1.083614 | 0.838654 | 0.946965 | 1.048227 | 1.273081 | 1.154856 | 0.939626 | 1.122097 | 1.575892 | 0.89823 | 1.443394 | 1.118167 | 0.839942 | 1.026466 | 0.951882 | 1.046125 | 1.591822 | 0.984004 | 0.768093 | 1.073508 | 1.47167 | 0.971703
 | X - 11575 |  |  | 32892 | LC/MS Pos | 1799 | 264.1 |  |  |  |  | 1.669586 | 0.761895 | 0.634799 | 0.757424 | 1.399749 | 0.623201 | 0.622308 | 1.171295 | 0.722006 | 1.536481 | 0.524886 | 0.766469 | 0.800483 | 0.584383 | 1.292269 | 0.960283 | 1.013966 | 1.228241 | 1.005549 | 0.915243 | 1.165782 | 0.537869 | 1.10042 | 0.925968 | 0.822793 | 1.317559 | 0.951604 | 1.502624 | 0.969754 | 2.027528 | 1.076158 | 1.278145 | 0.672827 | 1.061412 | 0.994451 | 1.039717 | 1.261084 | 1.202343 | 1.102632 | 0.83027
 | X - 11578 |  |  | 32895 | LC/MS Pos | 2146 | 298.1 |  |  |  |  | 1.642037 | 0.694185 | 0.517811 | 0.658233 | 1.421351 | 0.549436 | 0.496106 | 1.187084 | 0.69988 | 1.501002 | 0.52217 | 0.809969 | 0.872406 | 0.585966 | 1.36519 | 0.991668 | 1.00599 | 1.110112 | 0.922309 | 0.870673 | 1.188817 | 0.543063 | 1.202178 | 0.878004 | 0.806834 | 1.369455 | 0.991848 | 1.571345 | 0.99401 | 2.045082 | 1.216126 | 1.382578 | 0.649688 | 1.008332 | 1.050064 | 1.065674 | 1.315032 | 1.150035 | 1.140369 | 0.825551
 | X - 11580 |  |  | 32897 | LC/MS Pos | 2152 | 664.1 |  |  |  |  | 1.332225 | 1.008534 | 1.306515 | 1.262247 | 0.891739 | 1.19764 | 1.347499 | 1.312051 | 0.640143 | 0.345614 | 0.625537 | 0.66032 | 0.802903 | 0.294354 | 0.934534 | 0.723877 | 1.039631 | 1.034619 | 1.048802 | 1.022753 | 1.137225 | 1.076307 | 1.010008 | 0.905187 | 1.01425 | 1.794814 | 1.193074 | 0.678111 | 0.962094 | 0.722088 | 0.741099 | 1.189679 | 0.865764 | 0.714545 | 1.408731 | 1.24306 | 0.886081 | 0.783826 | 0.989992 | 0.991466
 | X - 11581 |  |  | 32898 | LC/MS Pos | 2181 | 468.2 |  |  |  |  | 1.835433 | 1.713521 | 1.456201 | 1.453327 | 1.274271 | 1.482432 | 1.300548 | 1.566964 | 0.767119 | 0.54404 | 0.717434 | 0.8067 | 1.532932 | 0.720399 | 1.388383 | 1.044708 | 0.984935 | 0.963069 | 1.413027 | 0.54404 | 0.889368 | 0.907423 | 0.872665 | 0.774893 | 0.775973 | 0.54404 | 1.204225 | 1.109189 | 0.716266 | 0.54404 | 0.874852 | 1.310503 | 0.597975 | 0.54404 | 1.182097 | 1 | 0.818249 | 0.54404 | 1.015065 | 0.847757
 | X - 11584 |  |  | 32901 | LC/MS Pos | 2859 | 524 |  |  |  |  | 1.126163 | 0.405964 | 0.946048 | 0.517467 | 0.584249 | 0.405964 | 1.180867 | 1.467881 | 1.659839 | 1.919159 | 0.922674 | 1.030313 | 1.154731 | 3.328623 | 1.053952 | 1.91181 | 0.405964 | 0.943043 | 0.405964 | 1.29646 | 0.535948 | 0.676041 | 0.405964 | 0.80949 | 0.405964 | 0.405964 | 0.405964 | 0.969687 | 0.405964 | 0.405964 | 0.405964 | 0.500824 | 0.405964 | 0.405964 | 0.405964 | 0.664928 | 0.405964 | 1.108839 | 0.405964 | 0.405964
 | X - 11585 |  |  | 32902 | LC/MS Pos | 2987 | 332 |  |  |  |  | 1.516858 | 0.6459 | 0.646464 | 0.648515 | 1.036259 | 0.616853 | 0.676101 | 1.065352 | 0.889413 | 1.521019 | 0.655421 | 0.715157 | 0.84322 | 0.585551 | 0.986921 | 0.922063 | 0.945815 | 1.115784 | 0.996692 | 0.844035 | 1.403914 | 0.772479 | 1.13571 | 0.920829 | 0.993751 | 1.058152 | 0.997761 | 1.380234 | 1.308805 | 1.585052 | 1.371399 | 1.163065 | 1.14696 | 1.140922 | 1.106839 | 1.11052 | 1.582133 | 1.143359 | 1.002239 | 0.941848
 | X - 11590 |  |  | 32907 | LC/MS Neg | 838 | 732 |  |  |  |  | 0.373959 | 0.60811 | 1 | 1.029595 | 0.373959 | 0.970405 | 1.203452 | 1.095456 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959 | 0.373959
 | X - 11591 |  |  | 32908 | LC/MS Neg | 767 | 472.1 |  |  |  |  | 0.976278 | 0.939393 | 1.201741 | 1.15767 | 1.067327 | 1.009671 | 1.167858 | 1.316049 | 1.03195 | 1.344984 | 0.848311 | 1.206628 | 1.023722 | 1 | 1.290649 | 1.161567 | 0.422725 | 0.744793 | 0.944611 | 0.872626 | 0.422725 | 0.755629 | 0.422725 | 0.600424 | 0.422725 | 0.422725 | 0.564205 | 1.176796 | 0.422725 | 0.574508 | 0.422725 | 0.427001 | 0.422725 | 0.593489 | 0.469252 | 1.081404 | 0.422725 | 1.18665 | 0.422725 | 0.689493
 | X - 11592 |  |  | 32909 | LC/MS Neg | 802 | 844.8 |  |  |  |  | 1.028419 | 8.473653 | 18.549568 | 6.310171 | 0.396513 | 8.185237 | 13.311378 | 4.426485 | 1.69412 | 1.791199 | 0.607338 | 0.305738 | 0.971581 | 1 | 0.671372 | 1.375501 | 0.169487 | 0.184937 | 0.169487 | 0.51631 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.276055 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.169487 | 0.561827 | 0.169487 | 0.169487
 | X - 11596 |  |  | 32913 | LC/MS Neg | 936 | 178.1 |  |  |  |  | 0.76552 | 0.638339 | 0.730924 | 0.613212 | 0.623219 | 0.638725 | 0.707438 | 0.6241 | 0.327807 | 0.350396 | 0.411038 | 0.481507 | 0.24777 | 0.165735 | 0.200386 | 0.251714 | 0.989499 | 1.032279 | 1.294125 | 1.026076 | 1.216217 | 1.305897 | 0.858935 | 0.921405 | 1.599797 | 1.056926 | 1.010501 | 0.973924 | 2.258557 | 1.628566 | 1.325623 | 1.648672 | 1.488828 | 1.272582 | 1.355048 | 1.940042 | 1.62817 | 1.424246 | 1.306058 | 1.54313
 | X - 11598 |  |  | 32915 | LC/MS Neg | 971 | 817 |  |  |  |  | 1 | 5.633007 | 31.005318 | 6.135613 | 0.143198 | 6.060868 | 26.266541 | 3.387042 | 2.127495 | 2.879559 | 0.644438 | 0.1701 | 0.796099 | 0.172893 | 0.961852 | 1 | 0.143198 | 0.143198 | 0.143198 | 0.230077 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.143198 | 0.383838 | 0.143198 | 0.143198
 | X - 11606 |  |  | 32923 | LC/MS Neg | 1306 | 364.2 |  |  |  |  | 0.559798 | 0.487271 | 1.078538 | 0.446041 | 0.626266 | 0.490788 | 1.215339 | 0.92366 | 0.446041 | 0.446041 | 0.446041 | 0.446041 | 0.446041 | 0.446041 | 0.446041 | 0.446041 | 0.998435 | 0.912032 | 0.840463 | 0.933758 | 1.001565 | 1.103555 | 0.636585 | 0.695273 | 1.191906 | 1.517109 | 0.898916 | 0.772968 | 1.566369 | 1.572393 | 1.137407 | 1.234248 | 1.042896 | 1.066242 | 1.225665 | 2.056036 | 0.777416 | 1.356374 | 0.946078 | 1.517499
 | X - 11611 |  |  | 39413 | LC/MS Pos | 1675.1 | 431.1 |  |  |  |  | 2.938752 | 2.245685 | 4.126881 | 2.005503 | 1.636943 | 2.003008 | 3.345707 | 2.651045 | 1.578249 | 0.73868 | 1.003913 | 0.507925 | 1.034769 | 1.076854 | 1.35366 | 1.040551 | 0.105674 | 1.087695 | 1 | 0.810332 | 0.949629 | 0.918653 | 0.061739 | 0.959449 | 0.061739 | 0.078088 | 1.237333 | 1.295543 | 0.148278 | 0.921198 | 0.069578 | 0.605809 | 0.153887 | 0.742692 | 0.585739 | 1.291319 | 0.348265 | 1.264054 | 0.257709 | 0.945541
 | X - 11612 |  |  | 32974 | LC/MS Pos | 1835 | 285 |  |  |  |  | 1.370298 | 1.480978 | 1.235035 | 1.631947 | 0.934659 | 1.49386 | 0.953144 | 1.135846 | 0.850641 | 0.696112 | 0.7953 | 1.005248 | 1.096056 | 0.541109 | 1.16345 | 1.240805 | 1.054466 | 1.127901 | 1.052564 | 0.98067 | 1.209205 | 0.947395 | 0.764714 | 0.960832 | 0.83196 | 1.139188 | 1.222626 | 0.921509 | 0.914012 | 0.782456 | 1.010262 | 1.056746 | 0.989738 | 0.716987 | 1.326958 | 1.294188 | 0.873081 | 0.876874 | 0.978182 | 0.994752
 | X - 11613 |  |  | 32930 | LC/MS Neg | 1658 | 369.1 |  |  |  |  | 1.374817 | 2.137253 | 1.694849 | 2.221381 | 2.038525 | 1.393193 | 1.270792 | 2.246696 | 0.90935 | 0.823889 | 0.684979 | 0.907861 | 0.679344 | 0.848787 | 1.877907 | 1.651216 | 1.451991 | 1.341233 | 0.752663 | 0.867743 | 0.541579 | 0.841105 | 0.769784 | 1.092139 | 1.090468 | 1.448946 | 0.856326 | 1.384844 | 0.541579 | 0.541579 | 0.684178 | 0.889551 | 0.541579 | 0.846417 | 0.909532 | 1.309257 | 0.541579 | 0.716189 | 1.098493 | 0.588674
 | X - 11615 |  |  | 32932 | LC/MS Neg | 1604 | 228.2 |  |  |  |  | 0.24362 | 0.410612 | 0.24362 | 0.395953 | 0.345323 | 0.338605 | 0.24362 | 0.86465 | 1.75527 | 0.958234 | 1 | 0.999587 | 1.87735 | 2.068847 | 1.548213 | 0.871739 | 1.327133 | 0.564443 | 1.312206 | 1.10332 | 0.24362 | 1.047244 | 0.768701 | 0.345912 | 1.11417 | 1.622458 | 0.993621 | 0.977844 | 0.24362 | 2.921511 | 0.24362 | 1.207316 | 0.24362 | 3.308446 | 0.542689 | 1.000413 | 0.24362 | 2.439516 | 0.823414 | 1.271611
 | X - 11617 |  |  | 32934 | LC/MS Neg | 1705 | 495.3 |  |  |  |  | 1.535268 | 0.523147 | 1.006891 | 0.834534 | 2.410265 | 0.497432 | 1.059118 | 1.08429 | 0.674757 | 1.352584 | 0.993109 | 0.678789 | 0.930759 | 1.108826 | 1.855938 | 0.89729 | 0.82977 | 1.085391 | 1.379824 | 0.821922 | 1.056952 | 0.912912 | 1.091997 | 1.180295 | 0.891682 | 1.146169 | 0.401878 | 1.791605 | 0.637764 | 2.035395 | 0.42178 | 0.91571 | 0.385923 | 1.358596 | 0.887681 | 0.689037 | 1.302606 | 1.305659 | 1.126091 | 0.723664
 | X - 11623 |  |  | 33017 | LC/MS Pos | 2602 | 305.2 |  |  |  |  | 0.982894 | 1.231703 | 1.047952 | 0.768297 | 0.4766 | 0.653135 | 1.017106 | 1.351403 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766 | 0.4766
 | X - 11632 |  |  | 32949 | LC/MS Neg | 3410 | 229.1 |  |  |  |  | 5.694679 | 5.944501 | 9.07287 | 5.849963 | 4.559361 | 5.689166 | 12.145396 | 4.362289 | 0.833338 | 0.470605 | 0.675786 | 1.421797 | 0.470605 | 0.961974 | 0.781906 | 0.540567 | 0.823868 | 0.860911 | 0.802625 | 0.470605 | 1.051464 | 0.664535 | 0.796905 | 1.214745 | 0.708152 | 1.037327 | 0.892478 | 0.638466 | 2.658149 | 0.834102 | 1.057914 | 0.962673 | 1.166682 | 0.470605 | 1.679724 | 1.331279 | 2.051047 | 0.470605 | 0.948536 | 0.600887
 | X - 11639 |  |  | 33346 | LC/MS Pos | 4024 | 434.1 |  |  |  |  | 2.979365 | 2.631392 | 1.719836 | 1.750466 | 1.945188 | 2.178963 | 2.323726 | 2.476435 | 0.711079 | 1.961643 | 1.208663 | 0.849098 | 0.438496 | 0.259828 | 0.666 | 0.692137 | 0.674973 | 0.909581 | 0.84329 | 0.985981 | 2.439241 | 1.320303 | 1.257373 | 1.072815 | 0.388824 | 0.418503 | 0.388539 | 0.626414 | 1.124562 | 1.233273 | 0.507127 | 0.349272 | 1 | 0.996289 | 0.259828 | 1.532764 | 1.146634 | 0.986371 | 0.506526 | 1.003711
 | X - 11641 |  |  | 32958 | LC/MS Neg | 3950 | 325.3 |  |  |  |  | 1.092148 | 0.956205 | 0.845308 | 0.973978 | 1.144735 | 0.786021 | 1.228714 | 0.938945 | 0.804542 | 1.320998 | 0.801701 | 0.729443 | 1.136594 | 0.616922 | 1 | 1.105851 | 0.641301 | 2.836799 | 0.616922 | 1.485444 | 0.616922 | 0.755056 | 0.8459 | 2.179956 | 1.21035 | 1 | 0.732355 | 1.733687 | 0.616922 | 0.763557 | 0.759207 | 1.318518 | 1.314695 | 0.900886 | 1.552243 | 0.789872 | 0.616922 | 1.629965 | 1.930343 | 1.004251
 | X - 11650 |  |  | 32967 | LC/MS Neg | 5013 | 512.3 |  |  |  |  | 1.863616 | 0.426157 | 0.952521 | 1.258819 | 1.810478 | 0.426157 | 0.815473 | 1.545379 | 0.426157 | 0.426157 | 0.818041 | 0.963894 | 0.950651 | 0.426157 | 0.426157 | 0.426157 | 0.426157 | 0.594472 | 0.426157 | 0.426157 | 0.90687 | 0.426157 | 0.426157 | 1.036106 | 0.426157 | 0.426157 | 1.047479 | 0.479434 | 1.273992 | 1.301072 | 0.836082 | 0.500003 | 0.426157 | 0.426157 | 0.426157 | 1.14919 | 3.138403 | 0.426157 | 2.605232 | 0.426157
 | X - 11651 |  |  | 32968 | LC/MS Neg | 5074 | 498.3 |  |  |  |  | 2.438929 | 2.187983 | 2.487942 | 0.902967 | 3.979449 | 1.097033 | 0.318837 | 1.714954 | 0.204246 | 0.758317 | 0.173837 | 2.607199 | 1.433599 | 0.22725 | 0.961738 | 0.173837 | 0.173837 | 0.173837 | 0.173837 | 0.173837 | 0.867622 | 0.902603 | 1.672925 | 0.28894 | 1.456874 | 0.614499 | 2.387405 | 0.474667 | 0.196509 | 0.173837 | 0.214741 | 1.667841 | 0.476567 | 1.952648 | 0.969309 | 3.277344 | 1.317381 | 0.446308 | 1.030691 | 1.889078
 | X - 11672 |  |  | 33010 | LC/MS Pos | 4501 | 181.2 |  |  |  |  | 2.652014 | 3.418174 | 7.037526 | 3.998257 | 2.222625 | 3.545017 | 8.448183 | 3.406775 | 1.781893 | 0.52796 | 0.52796 | 1.896202 | 1.042738 | 1.124516 | 0.800463 | 0.52796 | 0.738617 | 0.977024 | 0.52796 | 0.52796 | 0.970119 | 0.714596 | 0.69586 | 0.899064 | 0.52796 | 0.910758 | 0.52796 | 0.52796 | 0.765396 | 0.729585 | 1.029881 | 0.52796 | 0.52796 | 0.52796 | 0.52796 | 1 | 0.622086 | 0.52796 | 0.834589 | 0.52796
 | X - 11677 |  |  | 33015 | LC/MS Pos | 1878 | 267.1 |  |  |  |  | 1.849125 | 1.550391 | 1.8978 | 1.720217 | 1.667498 | 1.729884 | 1.848126 | 1.889981 | 0.816229 | 0.681867 | 0.751254 | 0.747276 | 0.844617 | 0.738913 | 1.359769 | 1.030428 | 1.135498 | 1.079238 | 0.862479 | 0.863967 | 0.760343 | 0.77687 | 1.121132 | 1.055452 | 0.950311 | 1.352182 | 1.089868 | 1.211092 | 0.882585 | 0.969572 | 0.836739 | 0.891545 | 0.689042 | 0.887346 | 1.327218 | 1.047619 | 0.911802 | 0.895792 | 1.049689 | 0.787405
 | X - 11687 |  |  | 33031 | LC/MS Pos | 2182 | 384.1 |  |  |  |  | 1.066107 | 0.87203 | 1.750886 | 1.685261 | 1.342544 | 1.109335 | 1.069627 | 0.910907 | 1.096276 | 1.904802 | 0.500248 | 1.470508 | 0.939263 | 0.846772 | 1.212313 | 1.089093 | 0.710647 | 0.880038 | 1.011792 | 0.500248 | 1.066757 | 0.700697 | 1.130809 | 0.500248 | 0.750677 | 1.414069 | 0.988208 | 1.220173 | 0.500248 | 0.500248 | 0.723836 | 0.709108 | 0.500248 | 0.644574 | 0.885491 | 1.437036 | 0.673793 | 0.755783 | 0.687859 | 0.500248
 | X - 11693 |  |  | 33037 | LC/MS Pos | 2458 | 494 |  |  |  |  | 1.504506 | 0.994012 | 1.234534 | 1.982378 | 0.975555 | 1.06517 | 1.351161 | 0.906439 | 0.995682 | 1.071304 | 1.068936 | 0.916114 | 0.971231 | 0.888021 | 1.411135 | 1.168993 | 0.931143 | 1.284901 | 0.956504 | 1.036985 | 0.695305 | 0.432757 | 1.033008 | 0.839319 | 1.141854 | 1.319187 | 1.091571 | 0.841188 | 0.612787 | 1.005988 | 0.721801 | 1.158276 | 0.658816 | 0.818804 | 1.305195 | 0.724507 | 0.717024 | 1.050548 | 1.004318 | 0.780019
 | X - 11709 |  |  | 33055 | LC/MS Pos | 784 | 846.7 |  |  |  |  | 0.920804 | 1.079196 | 0.951194 | 0.920804 | 0.920804 | 0.920804 | 1.048806 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804 | 0.920804
 | X - 11715 |  |  | 33060 | LC/MS Pos | 1055 | 946 |  |  |  |  | 0.042069 | 1.49507 | 1.354203 | 1.656829 | 0.042069 | 1.512384 | 0.645797 | 0.147626 | 0.042069 | 0.50493 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069 | 0.042069
 | X - 11761 |  |  | 33106 | GC/MS | 1991 | 469.4 |  |  |  |  | 3.548855 | 1.580056 | 2.585954 | 1.477162 | 2.773922 | 1.921282 | 2.360619 | 1.63618 | 0.595992 | 0.961665 | 0.832273 | 0.952618 | 0.368766 | 1.038335 | 0.971339 | 1.126738 | 1.294914 | 0.368766 | 0.987502 | 1.45613 | 1.012498 | 0.675138 | 0.984404 | 0.694658 | 0.707033 | 2.838096 | 1.458202 | 1.352776 | 0.368766 | 0.663078 | 1.611292 | 1.353942 | 0.409791 | 0.5288 | 1.943588 | 0.77587 | 0.974123 | 0.518923 | 0.738726 | 0.577122
 | X - 11787 |  |  | 33132 | LC/MS Pos | 1126 | 148.1 |  |  |  |  | 1.416899 | 1.541823 | 1.580527 | 1.321153 | 1.161212 | 1.36825 | 1.619682 | 1.28546 | 1.221883 | 1 | 0.568048 | 0.813234 | 1.281515 | 0.977485 | 0.875705 | 1.512421 | 0.898891 | 0.866932 | 1.128903 | 0.742091 | 1.378194 | 0.886056 | 1.056939 | 1.237544 | 0.568048 | 0.740662 | 0.83226 | 1.086474 | 0.706812 | 0.942363 | 0.748879 | 0.629986 | 0.57046 | 1.033777 | 0.943061 | 1.392925 | 0.568048 | 0.568048 | 0.709566 | 0.974004
 | X - 11875 |  |  | 33220 | LC/MS Neg | 5272 | 381.3 |  |  |  |  | 1.057354 | 0.576789 | 0.48918 | 0.847512 | 1.205714 | 0.585268 | 0.938821 | 0.827629 | 1.042952 | 1.007669 | 1.073723 | 0.90854 | 1.163818 | 0.757958 | 1.398237 | 1.12581 | 0.957048 | 1.50691 | 0.912234 | 1.10511 | 0.786574 | 0.992331 | 1.343236 | 1.364041 | 1.298234 | 1.014897 | 0.799351 | 1.127327 | 0.710859 | 0.850777 | 0.735639 | 1.122071 | 0.700389 | 1.064932 | 1.218562 | 0.801953 | 0.914163 | 1.149055 | 1.718304 | 0.844826
 | X - 11905 |  |  | 33250 | LC/MS Neg | 4401 | 283.2 |  |  |  |  | 0.911636 | 0.708324 | 0.563218 | 0.445192 | 0.819325 | 0.571461 | 0.500741 | 1 | 1.652822 | 1.087911 | 1.418053 | 1.135062 | 0.836639 | 2.332119 | 1.508269 | 1.25664 | 1.183452 | 0.889087 | 1.246838 | 1.179799 | 0.73924 | 0.838118 | 0.715735 | 1.165573 | 1.376205 | 1.522291 | 1.014874 | 1.212424 | 0.987692 | 0.776945 | 1.012308 | 1.26178 | 0.725841 | 0.690571 | 1.317476 | 0.905392 | 0.445192 | 0.704443 | 1.107464 | 0.714106
 | X - 12051 |  |  | 33403 | LC/MS Pos | 5739 | 456.4 |  |  |  |  | 0.101375 | 1.657333 | 0.117173 | 1.49866 | 0.575824 | 1.74842 | 0.209221 | 0.75952 | 0.90242 | 0.813463 | 1.908839 | 0.719678 | 2.042591 | 0.044019 | 2.254724 | 0.979509 | 1.647253 | 0.977315 | 2.18159 | 0.914261 | 0.594316 | 1.235315 | 1.09758 | 1.059686 | 0.836945 | 1.372939 | 1.671123 | 1.169257 | 1.848843 | 1.23151 | 0.624422 | 0.919496 | 0.145191 | 1.221731 | 1.903572 | 0.997847 | 0.304899 | 1.002153 | 2.27843 | 0.842612
 | X - 12095 |  |  | 33510 | LC/MS Pos | 1638 | 153.1 |  |  |  |  | 0.726915 | 0.644112 | 0.865477 | 1.314022 | 1.186699 | 0.757295 | 1.092034 | 1.066368 | 1.014697 | 0.957837 | 0.929313 | 0.891462 | 1.03677 | 0.888285 | 1.190242 | 0.919368 | 1.194422 | 0.982309 | 1.084126 | 0.977837 | 0.857811 | 0.672484 | 1.070412 | 1.073446 | 0.975592 | 1.367824 | 1.221818 | 1.047901 | 0.944058 | 0.793807 | 0.66862 | 1.13317 | 0.954133 | 1.333197 | 1.202636 | 1.182834 | 0.81301 | 1.191359 | 0.985303 | 1.017691
 | X - 12104 |  |  | 33519 | LC/MS Pos | 1755 | 271.1 |  |  |  |  | 0.990031 | 1.883906 | 1.843376 | 1.177065 | 0.849561 | 1.834786 | 1.453724 | 0.885737 | 1.106202 | 0.878167 | 0.605936 | 0.632212 | 0.77555 | 0.886978 | 0.979807 | 0.700524 | 0.858082 | 1.70495 | 1.009969 | 1.200589 | 1.358645 | 0.963844 | 1.083743 | 1.021716 | 0.878382 | 1.024208 | 0.821447 | 1.464639 | 1.399874 | 1.068158 | 1.515616 | 0.79506 | 1.086887 | 0.978284 | 1.213951 | 0.933941 | 0.971937 | 1.245092 | 0.972622 | 0.838652
 | X - 12205 |  |  | 33626 | LC/MS Pos | 3859 | 190.1 |  |  |  |  | 4.192961 | 4.798396 | 9.174317 | 5.722504 | 2.105893 | 3.842033 | 10.045447 | 3.080213 | 0.273868 | 0.665992 | 0.631801 | 1.027505 | 0.888102 | 0.812485 | 0.672065 | 0.844425 | 1.210597 | 1.044394 | 0.996448 | 0.447919 | 1.055699 | 0.666373 | 0.844783 | 0.558598 | 0.686408 | 1.257132 | 0.665951 | 1.246346 | 1.168836 | 0.273868 | 0.814362 | 1.175076 | 0.954215 | 0.755736 | 1.572584 | 0.841638 | 1.059413 | 1 | 1.003552 | 0.894612
 | X - 12206 |  |  | 33627 | LC/MS Neg | 654 | 255.1 |  |  |  |  | 1.220108 | 1.213396 | 0.983165 | 1.089188 | 0.731174 | 0.592337 | 0.864264 | 0.995397 | 1.963265 | 1.039675 | 1.144479 | 0.830892 | 1.171671 | 1.208826 | 0.957204 | 1.182394 | 1.052265 | 1.650839 | 1.687345 | 0.8321 | 0.858934 | 0.880198 | 1.067567 | 0.982628 | 0.887805 | 0.893254 | 0.708309 | 1.509699 | 0.898979 | 0.978863 | 0.877723 | 0.796455 | 0.632951 | 1.004603 | 1.072058 | 1.185062 | 1.016835 | 1.138634 | 1.121151 | 0.989718
 | X - 12421 |  |  | 33849 | LC/MS Pos | 5876 | 370 |  |  |  |  | 0.100247 | 1.550551 | 0.038686 | 1.157979 | 0.501324 | 1.485868 | 0.038686 | 0.507615 | 0.502834 | 0.909524 | 0.891931 | 0.600985 | 1.108069 | 0.038686 | 4.28695 | 0.814316 | 2.168776 | 0.901097 | 5.703981 | 0.789218 | 0.280399 | 1.096802 | 1.327916 | 1 | 0.637618 | 1.845039 | 1.853127 | 1.168561 | 3.117705 | 1.532193 | 0.344739 | 0.92078 | 0.038686 | 1.375935 | 1.803011 | 1.001959 | 0.110627 | 0.951129 | 3.205671 | 0.658073
 | X - 12450 |  |  | 33892 | LC/MS Neg | 5397 | 251.4 |  |  |  |  | 2.170494 | 0.349936 | 0.310863 | 0.609829 | 2.142616 | 0.420882 | 0.525292 | 1.729943 | 1.738654 | 1.33854 | 1.56926 | 1.293139 | 2.365423 | 2.96326 | 2.411837 | 1.418142 | 0.754732 | 1.212482 | 1.836731 | 1.230737 | 0.664608 | 0.96347 | 0.992342 | 1.328295 | 1.481528 | 0.708399 | 0.651869 | 1.023509 | 0.466149 | 1.072963 | 0.523111 | 0.940286 | 0.730442 | 0.976491 | 1.007658 | 0.837939 | 0.863699 | 0.926314 | 1.526074 | 0.784769
 | X - 12465 |  |  | 33910 | LC/MS Pos | 1475 | 248.2 |  |  |  |  | 3.796494 | 1.321525 | 1.98542 | 1.091631 | 1.446179 | 1.033679 | 2.045172 | 1.051871 | 0.717397 | 1.786475 | 0.905907 | 1.104137 | 1.398146 | 1.386867 | 0.687117 | 0.812439 | 0.358895 | 0.482621 | 0.533497 | 0.591256 | 1.385886 | 0.959953 | 0.676189 | 0.353035 | 0.633697 | 0.720669 | 0.901229 | 0.826911 | 2.117645 | 2.0635 | 1.094093 | 0.966321 | 1.980341 | 1.299189 | 0.860954 | 1.730677 | 1.758125 | 0.795077 | 0.485613 | 0.613592
 | X - 12505 |  |  | 34031 | LC/MS Pos | 1848 | 406.8 |  |  |  |  | 0.864526 | 0.545157 | 0.917344 | 0.414275 | 0.515394 | 0.574808 | 0.64212 | 0.450973 | 0.80181 | 1.982263 | 1.079447 | 1.056193 | 1.007455 | 0.993198 | 0.763714 | 1.454572 | 0.969358 | 0.84643 | 1.308397 | 1.177547 | 1.50455 | 1.219493 | 1.572016 | 0.7468 | 0.859996 | 1.01329 | 0.986173 | 1.004188 | 1.057423 | 1.841717 | 0.992545 | 0.995812 | 1.07086 | 0.759237 | 1.187282 | 1.044644 | 1.674109 | 0.700776 | 1.055548 | 1.115894
 | X - 12602 |  |  | 34170 | LC/MS Pos | 1456 | 204.2 |  |  |  |  | 1.847886 | 0.469127 | 1 | 0.955157 | 1.22954 | 0.947246 | 0.653927 | 0.710842 | 0.469127 | 0.860169 | 0.469127 | 0.469127 | 1.138407 | 1.134718 | 0.469127 | 0.652492 | 0.482123 | 1.119834 | 0.469127 | 1.060921 | 0.806661 | 1 | 0.631616 | 0.956304 | 1.59299 | 0.469127 | 0.571102 | 1.441391 | 0.872137 | 1.187771 | 0.548291 | 1.2221 | 1.186141 | 1.445346 | 1.234081 | 0.805019 | 1.119828 | 1.099701 | 1.119705 | 0.748628
 | X - 12610 |  |  | 34204 | LC/MS Pos | 1771 | 655.1 |  |  |  |  | 0.995635 | 1.088103 | 1.558722 | 1.492654 | 0.957631 | 1.053884 | 1.300374 | 0.879088 | 0.727173 | 0.842454 | 0.74091 | 0.722751 | 0.952634 | 0.430712 | 1.350314 | 0.636445 | 1.247786 | 1.473413 | 1.524841 | 1.044842 | 1.590133 | 1.250146 | 0.958376 | 1.586437 | 0.92559 | 0.835358 | 1.004365 | 1.033344 | 0.914896 | 0.855461 | 0.71507 | 0.693652 | 1.063504 | 1.253921 | 1.268457 | 1.334563 | 0.902956 | 0.966656 | 1.228455 | 0.888115
 | X - 12627 |  |  | 34221 | LC/MS Neg | 5732 | 357.4 |  |  |  |  | 1.211905 | 0.844017 | 0.547735 | 0.495861 | 0.997365 | 0.923339 | 0.478248 | 0.996866 | 0.478681 | 0.717266 | 0.75295 | 0.746915 | 1.002635 | 1.126287 | 0.970321 | 0.645853 | 1.702919 | 2.124019 | 4.275812 | 2.105986 | 1.508412 | 1.979736 | 1.894042 | 2.123868 | 0.891564 | 1.205898 | 0.733182 | 0.89791 | 0.478136 | 0.80155 | 0.440615 | 0.810277 | 1.197598 | 1.14052 | 2.227503 | 1.105538 | 1.045366 | 1.656029 | 1.84251 | 1.003134
 | X - 12660 |  |  | 34265 | LC/MS Pos | 5667 | 442.2 |  |  |  |  | 0.115108 | 1.499094 | 0.084538 | 1.32848 | 0.449681 | 1.596736 | 0.146295 | 0.805162 | 0.757803 | 0.656001 | 1.329062 | 0.681649 | 1.529919 | 0.090357 | 1.947785 | 0.74381 | 1.728283 | 0.946455 | 1.952691 | 0.98956 | 0.397442 | 1.184781 | 1.090065 | 1.01044 | 0.909934 | 1.428933 | 1.244272 | 1.22749 | 1.495507 | 1.346112 | 0.568296 | 0.864061 | 0.115782 | 1.126563 | 1.821711 | 0.946282 | 0.208897 | 1.238916 | 2.172753 | 0.864024
 | X - 12661 |  |  | 34266 | LC/MS Pos | 3351 | 462 |  |  |  |  | 1.715402 | 1.040696 | 1.758904 | 0.959304 | 1.192388 | 0.830725 | 1.197627 | 1.264416 | 0.255439 | 0.225831 | 0.317457 | 0.163955 | 0.163955 | 0.163955 | 0.163955 | 0.163955 | 0.842426 | 0.917143 | 0.738616 | 0.723742 | 1.121313 | 0.935882 | 0.163955 | 0.726582 | 0.737301 | 1.135185 | 0.912353 | 1.16496 | 1.282661 | 1.250313 | 1 | 0.763019 | 1.647398 | 1.167015 | 0.883683 | 1.999642 | 1.525441 | 1.253718 | 0.825219 | 1.207274
 | X - 12665 |  |  | 34270 | LC/MS Pos | 2359 | 392.1 |  |  |  |  | 0.986993 | 0.686102 | 0.856237 | 0.611028 | 0.605135 | 0.616886 | 1.066437 | 0.879726 | 0.074824 | 0.1607 | 0.172664 | 0.19351 | 0.040456 | 0.040456 | 0.10599 | 0.118145 | 0.988886 | 0.960977 | 0.865469 | 1.09548 | 1.614573 | 1.617626 | 0.961691 | 0.784318 | 1.259738 | 1.979054 | 1.157402 | 1 | 2.061595 | 2.699057 | 1.165159 | 1.616171 | 1.66034 | 1.449732 | 1.509193 | 2.601377 | 1.370595 | 2.162476 | 1.011114 | 2.020189
 | X - 12671 |  |  | 34276 | LC/MS Neg | 5027 | 281.3 |  |  |  |  | 1.089631 | 1 | 1.737772 | 0.89795 | 1.303981 | 0.967862 | 1.416823 | 1.798428 | 0.470458 | 0.717767 | 0.878195 | 0.470458 | 0.54067 | 0.470458 | 0.470458 | 0.533197 | 0.910369 | 0.733958 | 1.218722 | 1.221499 | 0.808248 | 1.593209 | 0.470458 | 0.487985 | 0.470458 | 1.381402 | 0.809267 | 0.884339 | 0.470458 | 1.421767 | 0.739948 | 1.233329 | 0.674664 | 0.768048 | 1.252685 | 1.462874 | 0.470458 | 1.307222 | 1.110244 | 1.546213
 | X - 12800 |  |  | 34483 | LC/MS Pos | 2263 | 417.3 |  |  |  |  | 1.400853 | 1.127308 | 1.260795 | 1.29983 | 1.533997 | 1.083109 | 1.397541 | 1.321976 | 0.757437 | 0.793823 | 0.833267 | 0.837046 | 1.186812 | 0.701973 | 1.206076 | 1.171851 | 1.092537 | 1.050856 | 0.916212 | 1.016362 | 1.019389 | 0.818937 | 0.90891 | 0.959882 | 0.980611 | 1.317419 | 0.881999 | 0.760728 | 0.607381 | 1.004199 | 0.638297 | 0.995802 | 0.520879 | 0.733757 | 1.260498 | 0.909843 | 0.749302 | 1.045532 | 1.173008 | 0.855191
 | X - 12854 |  |  | 34538 | LC/MS Pos | 1380 | 405.2 |  |  |  |  | 1.030972 | 0.822822 | 1 | 0.995607 | 0.895958 | 0.736455 | 1.204911 | 0.96316 | 0.985768 | 1.14361 | 1.122591 | 0.994689 | 1.333906 | 1.5204 | 1.888246 | 1.990099 | 1.148615 | 1.348495 | 0.836134 | 1.216598 | 0.97859 | 0.696187 | 0.934402 | 1.15044 | 0.806215 | 0.898988 | 0.947655 | 0.975814 | 0.696187 | 1.051787 | 0.696187 | 0.781549 | 0.696187 | 1.10343 | 1.233 | 1.004393 | 0.789039 | 1.56074 | 1.351416 | 0.731771
 | X - 12855 |  |  | 34539 | LC/MS Pos | 1404 | 248.2 |  |  |  |  | 1.579157 | 1.169614 | 1.348497 | 0.868285 | 0.646817 | 1.210134 | 1.478196 | 1.002167 | 0.629053 | 1.171974 | 0.929331 | 0.91463 | 1.453337 | 0.907976 | 0.5226 | 0.740405 | 0.658693 | 0.847165 | 0.853747 | 0.997833 | 1.40684 | 1.232959 | 0.692047 | 0.527154 | 0.834629 | 1.15492 | 0.957186 | 0.709363 | 1.377564 | 1.843966 | 1.047944 | 0.98859 | 2.080218 | 1.422783 | 1.167479 | 1.689477 | 1.042814 | 1.10578 | 0.755209 | 0.950095
 | X - 12860 |  |  | 34544 | LC/MS Pos | 2264 | 276.2 |  |  |  |  | 1.398731 | 1.32163 | 1.287551 | 0.617294 | 0.931157 | 1.684008 | 1 | 0.649723 | 0.687436 | 1.265513 | 0.617294 | 0.633101 | 1.440867 | 1 | 0.713765 | 0.94941 | 0.762853 | 0.883631 | 1.327814 | 1.093098 | 1.617281 | 1.755715 | 0.728976 | 0.683577 | 1.191797 | 0.617294 | 0.882786 | 0.617294 | 1.031023 | 0.617294 | 0.727211 | 0.617294 | 1.656791 | 0.970234 | 1.035956 | 1.60112 | 0.947512 | 0.617294 | 0.901934 | 1.525345
 | X - 12896 |  |  | 34580 | LC/MS Neg | 1541 | 535.3 |  |  |  |  | 1.214105 | 0.272891 | 0.87458 | 0.401391 | 2.752955 | 0.317833 | 1.075054 | 0.978854 | 0.988832 | 0.718006 | 0.991328 | 0.583569 | 0.944241 | 0.489328 | 2.37149 | 1.011441 | 1.008672 | 1.715175 | 0.927819 | 0.786235 | 0.965833 | 0.988559 | 1.320173 | 1.888932 | 1.37042 | 1.902932 | 0.455043 | 2.061204 | 0.926299 | 1.657354 | 0.438092 | 0.889907 | 0.561955 | 1.641034 | 1.329675 | 1.019399 | 1.109481 | 1.48701 | 1.438369 | 1.045888
 | X - 12953 |  |  | 34637 | LC/MS Pos | 1536 | 388.2 |  |  |  |  | 1.443409 | 1.5434 | 1.102949 | 1.002856 | 1.172273 | 0.824215 | 1.258274 | 1.01816 | 0.989182 | 0.961963 | 0.920633 | 1.020958 | 1.398069 | 0.738025 | 1.397838 | 1.122203 | 0.872092 | 1.211733 | 1.115408 | 0.820771 | 1.122929 | 0.95375 | 0.700754 | 1.006227 | 0.811169 | 0.845086 | 0.988275 | 1.32049 | 0.674256 | 0.997144 | 0.747043 | 0.733979 | 0.674399 | 0.915538 | 1.119866 | 1.057362 | 0.66522 | 1.077969 | 1.010818 | 0.857634
 | X - 12986 |  |  | 34670 | LC/MS Pos | 3856 | 464 |  |  |  |  | 3.801032 | 4.585971 | 3.030824 | 2.695313 | 2.310122 | 2.718495 | 3.024653 | 1.787754 | 1.049268 | 2.650761 | 1 | 0.763688 | 0.573848 | 0.611893 | 0.81196 | 0.732002 | 0.753448 | 1.876161 | 0.956456 | 0.789515 | 1.341769 | 1 | 0.791323 | 2.310324 | 0.573848 | 0.888501 | 0.573848 | 1.470749 | 0.573848 | 0.989881 | 0.573848 | 0.573848 | 0.581593 | 0.729614 | 0.573848 | 1.100692 | 0.573848 | 0.702987 | 0.573848 | 0.982141
 | X - 12991 |  |  | 34675 | GC/MS | 1709 | 146 |  |  |  |  | 0.859669 | 0.7914 | 0.746075 | 1.0851 | 0.587922 | 0.859508 | 0.288697 | 0.74733 | 1.282428 | 1.009571 | 1.203986 | 0.889843 | 1.607885 | 1.002488 | 0.681789 | 0.970487 | 1.206117 | 0.997512 | 0.970863 | 0.902866 | 1.627626 | 1.053416 | 1.029136 | 1.026208 | 1.583058 | 1.03307 | 0.820991 | 1.029985 | 1.144924 | 1.015154 | 0.742606 | 0.947111 | 0.740393 | 1.002536 | 0.61943 | 0.883669 | 1.67049 | 1.005765 | 2.078723 | 0.75226
 | X - 12992 |  |  | 34676 | LC/MS Pos | 1480 | 429 |  |  |  |  | 1.618066 | 1.696694 | 1.640594 | 1.307894 | 1.032629 | 1.885886 | 1.697546 | 1.90717 | 1.016712 | 1.176479 | 0.91127 | 0.892302 | 1.145668 | 0.874945 | 0.983288 | 0.76467 | 0.811752 | 0.911005 | 1.187705 | 1.097376 | 0.750006 | 0.754589 | 0.916704 | 0.988833 | 1.040308 | 1.134974 | 1.065386 | 1.110256 | 1.13254 | 0.854318 | 0.912356 | 0.952314 | 0.764107 | 0.703462 | 0.892034 | 1.093429 | 0.665497 | 0.918289 | 0.933679 | 1.011167
 | X - 13007 |  |  | 34692 | LC/MS Neg | 4584 | 329.3 |  |  |  |  | 3.690916 | 2.011227 | 3.544291 | 1.55697 | 2.367066 | 2.220583 | 3.551219 | 3.518249 | 0.529028 | 0.389322 | 0.77477 | 1.37669 | 0.572383 | 0.114487 | 0.720436 | 0.425548 | 0.760869 | 0.57024 | 1.182578 | 1.092639 | 1.288909 | 1.682345 | 0.710663 | 0.48877 | 0.7554 | 0.863214 | 0.727111 | 0.414659 | 1.730983 | 0.839466 | 0.949012 | 1.61674 | 1.378184 | 0.711214 | 1.050988 | 1.670377 | 1.253155 | 0.907361 | 0.782851 | 1.310058
 | X - 13073 |  |  | 34765 | LC/MS Neg | 5182 | 293.3 |  |  |  |  | 5.35113 | 2.941168 | 4.095368 | 2.993438 | 5.340684 | 2.551856 | 4.488914 | 6.02795 | 0.180965 | 0.180965 | 0.180965 | 0.180965 | 0.384188 | 0.295489 | 0.180965 | 0.180965 | 1.008593 | 1.119091 | 0.85774 | 0.904239 | 0.991407 | 0.767636 | 1.00918 | 1.142293 | 0.691682 | 1.121255 | 0.528735 | 0.685841 | 0.91041 | 0.963552 | 0.38041 | 0.893689 | 0.578283 | 0.727698 | 1.071037 | 1 | 1.873939 | 1.000243 | 1.013523 | 0.511778
 | X - 13084 |  |  | 34776 | LC/MS Neg | 760 | 337.2 |  |  |  |  | 1.102196 | 1.82036 | 1.226894 | 1.495553 | 0.860535 | 1.874013 | 1 | 1.141127 | 0.852755 | 0.972845 | 1.409297 | 0.844418 | 0.937891 | 0.932157 | 1.102369 | 1.171791 | 1.116451 | 0.956333 | 1.276475 | 1.07801 | 1.132763 | 0.717436 | 0.60925 | 1.229607 | 0.797033 | 1.008561 | 1.050117 | 1.109557 | 0.888526 | 0.938494 | 0.723906 | 1.389584 | 0.889232 | 0.821756 | 1.032704 | 0.798543 | 0.929917 | 0.782792 | 0.60925 | 0.991439
 | X - 13149 |  |  | 34841 | LC/MS Neg | 6333 | 311.3 |  |  |  |  | 1.674329 | 1.376206 | 0.509124 | 0.683114 | 0.629952 | 1.05212 | 0.438215 | 0.909577 | 1.036239 | 0.891312 | 0.963761 | 1.000231 | 1.783717 | 3.400338 | 1.462219 | 1.086268 | 0.396699 | 0.795511 | 2.020477 | 0.968225 | 0.518265 | 0.794789 | 0.498882 | 0.868943 | 1.738024 | 1.613855 | 1.130686 | 1.27397 | 0.641697 | 0.999769 | 0.846567 | 1.570968 | 1.084658 | 0.715897 | 1.167916 | 1.515334 | 0.628504 | 0.854139 | 1.39724 | 1.249251
 | X - 13176 |  |  | 34868 | LC/MS Pos | 5448 | 500.1 |  |  |  |  | 0.100638 | 0.364802 | 0.100638 | 0.666748 | 0.100638 | 0.36619 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 0.100638 | 1.212783 | 1.041525 | 1.8227 | 1 | 0.474974 | 1.06868 | 0.823798 | 0.837875 | 0.634917 | 0.982107 | 1.353576 | 1.193801 | 1.176202 | 1.194173 | 0.659219 | 0.863419 | 0.254863 | 1.185197 | 1.522946 | 0.818862 | 0.100638 | 1.358113 | 1.980444 | 1.032074
 | X - 13215 |  |  | 34912 | LC/MS Neg | 5179 | 149.2 |  |  |  |  | 1.708355 | 0.945014 | 0.607028 | 0.990673 | 1.806609 | 1.202813 | 0.927134 | 1.216394 | 0.958992 | 1.080921 | 1.041008 | 0.864401 | 1.506612 | 0.629267 | 1.927348 | 0.850626 | 0.774635 | 1.303336 | 1.559071 | 0.824441 | 0.600019 | 1.009327 | 1.285151 | 1.36143 | 2.302259 | 1.346535 | 0.742403 | 1.29437 | 0.656642 | 1.503116 | 0.57114 | 0.85807 | 0.80265 | 1.059514 | 1.352134 | 0.786822 | 0.938198 | 0.853932 | 2.026033 | 0.988398
 | X - 13230 |  |  | 34927 | LC/MS Neg | 674 | 161 |  |  |  |  | 0.386612 | 0.913602 | 0.430688 | 0.711362 | 1.341177 | 0.386612 | 2.176008 | 0.647733 | 1.027186 | 1.135346 | 1.828732 | 0.604443 | 1.607231 | 1.551299 | 0.774457 | 1.49114 | 0.57788 | 0.893619 | 0.820866 | 0.965259 | 0.592553 | 0.719979 | 1.74066 | 1.687178 | 1.867434 | 1.38151 | 0.583929 | 0.939978 | 0.582794 | 1.555914 | 0.972814 | 1.128999 | 1.045896 | 0.631448 | 0.470509 | 1 | 1.672108 | 1.578731 | 1.559733 | 1.210405
 | X - 13387 |  |  | 35087 | LC/MS Pos | 3151 | 778.2 |  |  |  |  | 1.149594 | 1.436463 | 3.140609 | 4.51861 | 1.957729 | 3.072346 | 3.627193 | 1.460336 | 0.604535 | 0.851727 | 1.466906 | 0.999823 | 1.282688 | 0.24469 | 1.748013 | 0.952236 | 0.466021 | 0.987631 | 0.557109 | 0.839933 | 0.678432 | 1.1439 | 0.971102 | 0.24469 | 1.378413 | 3.086961 | 0.680088 | 0.9857 | 0.927527 | 1.062147 | 0.512093 | 1.147431 | 0.24469 | 0.976055 | 1.475784 | 0.9203 | 0.564103 | 1.000177 | 1.028898 | 0.695179
 | X - 13404 |  |  | 35113 | LC/MS Pos | 2894 | 770.9 |  |  |  |  | 0.189718 | 1.340968 | 0.189718 | 1.36826 | 0.659381 | 1.142733 | 0.189718 | 0.351676 | 0.442733 | 3.816895 | 3.052666 | 1.57001 | 2.331587 | 0.601395 | 2.044942 | 2.598122 | 1 | 0.627921 | 1.122501 | 0.858156 | 0.412026 | 0.414284 | 0.507183 | 0.629294 | 0.500945 | 1.073784 | 1.102683 | 1.408854 | 1.188506 | 1.240947 | 0.189718 | 0.831626 | 0.189718 | 1.064507 | 0.750713 | 0.604605 | 0.189718 | 0.935493 | 1.38358 | 0.429929
 | X - 13409 |  |  | 35124 | LC/MS Pos | 2897 | 792.3 |  |  |  |  | 0.497378 | 1.415983 | 0.486946 | 1.719068 | 0.521402 | 1.449721 | 0.486946 | 0.533942 | 0.686371 | 3.25329 | 3.146774 | 1.813197 | 2.017993 | 0.563121 | 0.897465 | 2.217052 | 1 | 0.621528 | 1.192311 | 1.053399 | 0.49014 | 0.721683 | 0.508392 | 0.888217 | 0.500669 | 0.977485 | 1.111499 | 1.273852 | 3.401955 | 1.000712 | 0.486946 | 0.861608 | 0.486946 | 0.999288 | 1.052074 | 0.486946 | 0.486946 | 1.10796 | 1.493692 | 0.545559
 | X - 13411 |  |  | 35134 | LC/MS Neg | 3216 | 743.4 |  |  |  |  | 0.893252 | 0.911961 | 0.931991 | 1.190168 | 0.723497 | 1.042767 | 1.227147 | 1.111784 | 0.723497 | 0.768855 | 0.909572 | 0.943519 | 1.078693 | 0.796734 | 0.723497 | 0.999371 | 0.723497 | 1.117042 | 0.807562 | 0.864891 | 1 | 1.0803 | 0.723497 | 1.084189 | 0.723497 | 1.04741 | 0.723497 | 0.723497 | 1.188014 | 0.819134 | 0.723497 | 0.962281 | 0.723497 | 0.862509 | 0.723497 | 1.074674 | 1.12124 | 1.019144 | 0.723497 | 1.000629
 | X - 13414 |  |  | 35140 | LC/MS Pos | 2999 | 745.4 |  |  |  |  | 1.689147 | 1.075503 | 1.316008 | 1.280993 | 0.857927 | 1.026091 | 2.038233 | 1.222035 | 0.514351 | 0.660192 | 1.132868 | 1.075164 | 1.617191 | 0.611267 | 0.976362 | 0.904218 | 0.612098 | 1.149342 | 1.020576 | 0.855229 | 1.751119 | 1.004028 | 0.979424 | 1.120697 | 0.638683 | 1.081366 | 0.695645 | 0.77661 | 1.579118 | 0.886752 | 0.977426 | 0.889066 | 1.096632 | 0.875435 | 0.908308 | 0.995972 | 1.201096 | 1.073076 | 0.802537 | 0.952169
 | X - 13418 |  |  | 35148 | LC/MS Pos | 3181 | 759.2 |  |  |  |  | 1.574571 | 1.68605 | 2.889857 | 4.361054 | 2.029494 | 2.26461 | 3.946334 | 1.400896 | 0.620545 | 0.733108 | 1.128546 | 0.791383 | 1.266755 | 0.22138 | 1.720903 | 1.243699 | 0.76226 | 1.073315 | 0.633221 | 0.433761 | 0.612633 | 1.027717 | 0.871455 | 1.117321 | 0.85467 | 1.891127 | 1.181664 | 1.52524 | 1.281647 | 0.759667 | 0.567899 | 0.921174 | 0.557881 | 0.795198 | 1.435311 | 0.823183 | 0.555724 | 0.972283 | 0.761515 | 0.547719
 | X - 13420 |  |  | 35152 | LC/MS Pos | 4125 | 769.2 |  |  |  |  | 0.205277 | 4.335008 | 0.205277 | 5.463831 | 0.205277 | 5.619153 | 0.205277 | 0.380851 | 0.925055 | 0.925583 | 1.482603 | 0.533503 | 1.247064 | 0.510277 | 1.533615 | 1.89486 | 0.844679 | 1.237095 | 1.672469 | 1.131278 | 0.205277 | 0.641079 | 0.712744 | 0.205277 | 0.543925 | 1.114024 | 0.390779 | 1.280885 | 2.072645 | 0.89761 | 1.074945 | 0.778884 | 0.205277 | 1.074417 | 0.853483 | 0.792785 | 0.205277 | 0.918593 | 1.627677 | 0.205277
 | X - 13496 |  |  | 35270 | GC/MS | 2103.4 | 372.2 |  |  |  |  | 1.637906 | 1.816978 | 1.883094 | 1.624899 | 1.631184 | 1.480236 | 1.993354 | 1.780663 | 0.852409 | 0.882132 | 0.742901 | 0.739278 | 0.996967 | 1.036564 | 0.869786 | 1.262371 | 1.079031 | 1.289036 | 0.78531 | 0.9139 | 0.978255 | 0.837961 | 1.003033 | 0.963435 | 0.71691 | 1.251773 | 0.76794 | 1.181378 | 1.041449 | 1.182337 | 1.143003 | 0.826978 | 0.61534 | 0.802524 | 1.121569 | 0.92385 | 1.041287 | 0.622001 | 0.896672 | 0.770593
 | X - 13502 |  |  | 35276 | LC/MS Pos | 874 | 306.1 |  |  |  |  | 1.145921 | 1.40242 | 3.893564 | 1.765235 | 1.42458 | 1.283583 | 3.033576 | 1.137308 | 1.167182 | 0.577162 | 1.268237 | 1.683342 | 1.427547 | 0.837333 | 1.458187 | 1.105398 | 0.694384 | 0.859602 | 0.854079 | 0.504408 | 0.82457 | 0.775724 | 0.666325 | 0.926656 | 0.791399 | 1.235613 | 1.37143 | 0.957025 | 0.775891 | 1.124438 | 0.547578 | 1.042975 | 0.380873 | 0.602789 | 1.217977 | 1.235832 | 0.629171 | 0.619671 | 0.685722 | 0.72397
 | X - 13543 |  |  | 35321 | LC/MS Pos | 1096 | 484.1 |  |  |  |  | 0.829187 | 0.699528 | 0.759219 | 0.446369 | 0.734757 | 0.446369 | 1.05017 | 0.446369 | 0.831244 | 0.755585 | 1.562657 | 3.310227 | 2.278568 | 1.877382 | 1.406094 | 2.183597 | 1.139861 | 0.446369 | 1.48968 | 1.782605 | 1.207106 | 1.546041 | 0.499103 | 0.446369 | 0.980284 | 0.446369 | 1.019716 | 0.446369 | 0.446369 | 0.856712 | 0.761349 | 1 | 0.79619 | 0.710293 | 1.327574 | 0.913897 | 0.69144 | 1.366023 | 1.024953 | 0.6868
 | X - 13555 |  |  | 35333 | LC/MS Neg | 1543 | 258 |  |  |  |  | 0.455392 | 0.455392 | 0.455392 | 0.455392 | 0.455392 | 0.455392 | 0.455392 | 0.455392 | 1.172319 | 0.455392 | 0.973022 | 0.961023 | 1.888345 | 0.455392 | 1.140393 | 0.455392 | 1.263062 | 0.455392 | 1.328493 | 0.911762 | 0.455392 | 0.787148 | 0.838854 | 0.455392 | 0.971452 | 1.729569 | 0.89746 | 0.455392 | 0.455392 | 1.601078 | 0.455392 | 1.30437 | 0.455392 | 1.009695 | 0.625293 | 0.736172 | 0.455392 | 1 | 1 | 1.098066
 | X - 13557 |  |  | 35335 | LC/MS Neg | 3611 | 252 |  |  |  |  | 0.959538 | 0.54986 | 0.671655 | 0.540176 | 0.70448 | 0.538199 | 0.839848 | 1.011254 | 0.307783 | 0.700994 | 0.546874 | 0.636238 | 0.194878 | 0.196329 | 0.267866 | 0.328207 | 1.035259 | 0.924319 | 1.444292 | 1.428373 | 1.514832 | 2.101332 | 0.89665 | 0.772557 | 1.464599 | 1.677384 | 1.421981 | 0.988746 | 2.823287 | 2.105492 | 1.669414 | 2.237184 | 2.211341 | 1.429523 | 1.649873 | 2.398623 | 2.143126 | 1.935901 | 0.964741 | 2.615097
 | X - 13560 |  |  | 35338 | LC/MS Neg | 5220 | 367.3 |  |  |  |  | 0.964548 | 0.560415 | 0.447716 | 0.882927 | 1.193329 | 0.586262 | 0.812 | 0.915763 | 1.136392 | 1.006794 | 1.203882 | 0.851593 | 0.624157 | 0.751178 | 1.34932 | 0.397219 | 1.131863 | 3.016446 | 1.071641 | 1.849702 | 0.8837 | 0.952943 | 1.45598 | 2.843332 | 1.500868 | 2.158756 | 0.478118 | 1.078958 | 0.782408 | 1 | 0.397219 | 1.234804 | 0.816312 | 2.173162 | 0.607677 | 0.895407 | 1.035452 | 1.08391 | 1.601505 | 0.918243
 | X - 13709 |  |  | 35518 | LC/MS Pos | 1938 | 302.1 |  |  |  |  | 0.201865 | 0.14426 | 0.215255 | 0.14426 | 0.170648 | 0.14426 | 0.181751 | 0.14426 | 0.51605 | 1.090365 | 0.611183 | 0.506789 | 0.772091 | 0.583035 | 1.562238 | 0.706547 | 1.129731 | 0.889841 | 1.05585 | 1 | 1.491324 | 0.911327 | 0.906687 | 1.104239 | 0.94415 | 1.023589 | 1.221833 | 1.274044 | 1.808937 | 1.041141 | 1.383701 | 1.395528 | 1.10166 | 1.293411 | 1.730305 | 1.782712 | 1.422132 | 0.872473 | 0.781664 | 0.589657
 | X - 13743 |  |  | 35553 | LC/MS Pos | 2363 | 276.2 |  |  |  |  | 1.090306 | 0.945093 | 1.387713 | 0.751553 | 0.861464 | 0.662127 | 1.430827 | 1.558406 | 0.826466 | 0.917837 | 0.640814 | 0.744742 | 0.900866 | 1.10433 | 0.931839 | 0.981866 | 1.430136 | 1.109171 | 1.496321 | 1.018134 | 1.908772 | 1.250777 | 0.736392 | 0.980411 | 1.052804 | 1.026159 | 0.976761 | 0.882968 | 1.023239 | 1.111413 | 0.798019 | 0.772148 | 1.854049 | 1.361237 | 1.19783 | 1.390728 | 0.841537 | 1.498412 | 0.852089 | 0.904379
 | X - 13819 |  |  | 35646 | LC/MS Neg | 4636 | 327.3 |  |  |  |  | 2.390765 | 0.443391 | 3.570432 | 0.443391 | 1.487875 | 1.254538 | 3.266561 | 1.480413 | 0.443391 | 0.443391 | 0.443391 | 0.608059 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.845098 | 0.925347 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 0.443391 | 1.076614 | 0.443391 | 0.60838 | 0.675453 | 1 | 0.443391 | 0.544962 | 1.074654 | 0.924428 | 0.443391 | 0.443391 | 0.443391
 | X - 13859 |  |  | 35754 | LC/MS Neg | 721 | 286.1 |  |  |  |  | 0.892247 | 0.737974 | 0.642384 | 0.749319 | 0.835746 | 0.719642 | 0.619866 | 0.780027 | 1.126005 | 1.072077 | 1.057184 | 1.005616 | 1.037124 | 0.883901 | 0.99234 | 0.920673 | 1.065498 | 1.245085 | 1.231332 | 1.008524 | 1.066057 | 0.966597 | 0.883957 | 1.334687 | 1.096103 | 0.722701 | 0.992404 | 1.144169 | 0.864056 | 1.005009 | 0.784702 | 0.994991 | 0.833102 | 1.146236 | 1.007596 | 1.030774 | 1.01716 | 1.094639 | 1.082657 | 0.881726
 | X - 13872 |  |  | 35767 | LC/MS Neg | 5125 | 339.2 |  |  |  |  | 0.844382 | 0.331345 | 0.455127 | 0.595368 | 1.244711 | 0.51002 | 0.705571 | 0.962033 | 0.97572 | 0.804328 | 1.108046 | 1.080309 | 1.182217 | 0.963299 | 1.262817 | 1.197209 | 1.307811 | 1.466912 | 1.092945 | 0.800008 | 0.987483 | 1.036701 | 1.364459 | 1.14001 | 1.528237 | 1.078631 | 0.982027 | 0.892884 | 0.620322 | 1.044988 | 0.756324 | 1.058827 | 0.788927 | 1.263253 | 1.012517 | 0.816871 | 0.900428 | 1.147116 | 1.428747 | 0.958157
 | X - 14092 |  |  | 36016 | LC/MS Pos | 970 | 245.2 |  |  |  |  | 0.869953 | 0.854948 | 1.013971 | 0.904611 | 1.03606 | 0.772198 | 0.902307 | 1.164653 | 0.860808 | 0.94814 | 0.914722 | 0.601098 | 1.013441 | 1.012646 | 1.393024 | 1.142936 | 1.188891 | 1.417254 | 0.862979 | 0.987354 | 1.105855 | 0.88693 | 1.392414 | 1.689172 | 0.986559 | 1.137385 | 0.780943 | 1.537573 | 0.69788 | 1.354909 | 0.733769 | 0.701122 | 0.617256 | 1.169397 | 1.194547 | 0.959166 | 1.074464 | 1.445172 | 1.038283 | 0.955359
 | X - 14567 |  |  | 36494 | LC/MS Neg | 5924 | 219.3 |  |  |  |  | 2.668517 | 0.975708 | 0.831362 | 1.04132 | 1.559766 | 0.890244 | 0.835791 | 1.064409 | 0.739905 | 0.795117 | 1.640531 | 0.758632 | 2.027943 | 0.717846 | 2.300488 | 0.892442 | 0.719006 | 1.189214 | 2.322563 | 0.930798 | 0.620534 | 0.989207 | 0.986837 | 1.345456 | 2.282502 | 1.370162 | 0.724926 | 1.255928 | 0.624716 | 1.133199 | 0.643196 | 0.915616 | 1.013163 | 1.17678 | 2.374419 | 1.049058 | 0.827963 | 1.010793 | 2.656614 | 0.72535
 | X - 14619 |  |  | 36546 | LC/MS Pos | 849 | 160.2 |  |  |  |  | 2.076456 | 0.67777 | 0.654941 | 0.955258 | 1.18658 | 0.786079 | 0.955516 | 1.527619 | 0.515365 | 0.128582 | 0.723383 | 0.932306 | 0.700276 | 0.422064 | 1.047795 | 1.168964 | 1.832378 | 1.233891 | 0.837843 | 1.202675 | 0.668834 | 1.992869 | 1.07321 | 1.358943 | 1.144098 | 3.077549 | 1.415016 | 0.549203 | 0.941267 | 0.75672 | 1.549068 | 2.329607 | 1.044484 | 0.933882 | 2.207305 | 1.990276 | 0.327102 | 0.952419 | 0.883395 | 1.044742
 | X - 14625 |  |  | 36552 | LC/MS Neg | 742 | 308.1 |  |  |  |  | 1.019766 | 1.288976 | 1.450884 | 1.088313 | 1.165472 | 1.12282 | 1.315505 | 1.156517 | 0.761145 | 0.773769 | 0.908822 | 0.698453 | 1.04273 | 0.498117 | 0.498117 | 1.024619 | 0.956687 | 1.144032 | 1.197233 | 0.738381 | 0.915544 | 1 | 0.498117 | 0.498117 | 0.653548 | 0.94207 | 1.043561 | 1.390437 | 1 | 0.498117 | 0.498117 | 0.919751 | 0.966656 | 0.498117 | 1.040585 | 1.012771 | 0.81115 | 0.637104 | 0.758925 | 0.600505
 | X - 14629 |  |  | 36556 | LC/MS Neg | 4565 | 296.8 |  |  |  |  | 0.619056 | 0.781982 | 1.058881 | 1.346318 | 1.004923 | 1.140282 | 1.130569 | 1.012811 | 1.002321 | 1.651371 | 0.969455 | 1.764437 | 1.113544 | 1.506209 | 0.872728 | 0.866573 | 0.84753 | 1.319201 | 0.969755 | 0.690695 | 0.523017 | 0.798521 | 0.577472 | 0.987189 | 0.997679 | 0.702593 | 0.958823 | 1.179963 | 1.332171 | 0.983774 | 1.12629 | 1.412203 | 0.470814 | 0.965712 | 1.0273 | 1.450567 | 1.211682 | 0.637118 | 1.100282 | 0.966702
 | X - 14837 |  |  | 36854 | LC/MS Pos | 1497 | 233.1 |  |  |  |  | 0.614507 | 0.930948 | 0.56261 | 0.976386 | 1 | 0.809603 | 0.932435 | 0.966572 | 1.258406 | 0.980007 | 1.151802 | 1.227312 | 1.350661 | 1.357427 | 1.637653 | 1.869534 | 1.026008 | 1.019993 | 0.649342 | 0.920878 | 0.731774 | 0.764788 | 1.289558 | 1.362514 | 1.129725 | 1.907827 | 1.461081 | 1.382505 | 0.880904 | 1.837934 | 0.584986 | 1.127609 | 0.56261 | 0.826394 | 2.018161 | 0.863561 | 0.955922 | 1.219543 | 0.800668 | 0.909996
 | X - 14839 |  |  | 36860 | LC/MS Pos | 1919 | 144.2 |  |  |  |  | 2.118906 | 1.714652 | 1.066995 | 2.486708 | 1.404748 | 0.920393 | 1.03806 | 2.454015 | 0.801036 | 0.82562 | 0.256123 | 0.256123 | 0.984395 | 0.256123 | 0.256123 | 0.910162 | 0.645773 | 1 | 0.256123 | 0.256123 | 1.016876 | 0.256123 | 1.144602 | 0.256123 | 0.256123 | 1.417017 | 0.256123 | 0.717926 | 0.607616 | 0.722613 | 0.654775 | 1.741204 | 0.256123 | 0.256123 | 1.015605 | 1.232213 | 0.874425 | 0.675769 | 0.256123 | 0.256123
 | X - 15124 |  |  | 37265 | LC/MS Pos | 1776 | 300 |  |  |  |  | 0.970839 | 1.619315 | 1.33468 | 1.947918 | 1.229542 | 1.544644 | 1.262859 | 1.288835 | 0.977165 | 0.613838 | 0.577447 | 0.623334 | 0.979822 | 0.609547 | 1.753024 | 1.107563 | 1.337924 | 1.723326 | 1.095444 | 0.892437 | 0.622136 | 0.873694 | 1.020178 | 1.446069 | 1.215789 | 1.511773 | 1.330497 | 1.373981 | 0.397106 | 0.637055 | 0.698743 | 0.835422 | 0.254539 | 0.686229 | 1.203143 | 1.129081 | 0.305443 | 0.668902 | 0.887416 | 0.577471
 | X - 15136 |  |  | 37277 | LC/MS Pos | 4063 | 243.1 |  |  |  |  | 1.136642 | 1.103008 | 1.519379 | 1.17413 | 0.779256 | 1.141117 | 1.041163 | 0.991233 | 0.797409 | 0.704317 | 0.826854 | 0.754294 | 1.035653 | 0.603719 | 1.029541 | 0.857007 | 1.156668 | 1.008767 | 1.132016 | 0.895119 | 1.253224 | 0.75583 | 0.895612 | 1.08172 | 0.851609 | 1.111771 | 1.121564 | 1.073509 | 0.919552 | 1.158093 | 0.837967 | 0.981196 | 0.970459 | 0.801793 | 1.077578 | 1.14208 | 0.932479 | 1.043784 | 0.961129 | 0.911515
 | X - 15197 |  |  | 37338 | LC/MS Pos | 1788 | 323.3 |  |  |  |  | 1.108748 | 1.056719 | 1.004994 | 0.96482 | 0.983843 | 0.773045 | 0.995809 | 0.728183 | 0.618746 | 1.284754 | 1.31866 | 1.091521 | 1.454615 | 1.03518 | 1.944225 | 1.284001 | 0.968707 | 2.495081 | 0.9295 | 0.747768 | 1.136932 | 0.764702 | 1.094053 | 3.420225 | 1.013883 | 1.161992 | 0.805241 | 2.573439 | 0.85385 | 1.153327 | 0.702877 | 0.803709 | 0.647735 | 0.647835 | 1.00419 | 0.93242 | 0.683823 | 0.732283 | 1.084588 | 0.667337
 | X - 15222 |  |  | 37364 | LC/MS Neg | 5138 | 211.2 |  |  |  |  | 1.36752 | 0.703166 | 0.735425 | 1.084696 | 1.796589 | 0.765056 | 0.871678 | 0.974401 | 0.823265 | 0.671424 | 0.982209 | 0.68421 | 1.095409 | 0.806383 | 1.678717 | 0.86882 | 0.952287 | 1.119484 | 1.442021 | 1.268477 | 0.792222 | 1.237282 | 1.250526 | 1.458132 | 1.763709 | 1.235689 | 0.71306 | 1.029817 | 0.813655 | 1.170694 | 0.544831 | 1.02193 | 0.898743 | 1.465316 | 1.266744 | 0.934843 | 1.017791 | 0.978069 | 2.029353 | 0.916763
 | X - 15255 |  |  | 37397 | LC/MS Pos | 1267 | 250.1 |  |  |  |  | 1.688181 | 0.69767 | 0.55217 | 0.750774 | 1.566801 | 0.61606 | 0.578612 | 1.011341 | 0.71496 | 1.495537 | 0.579315 | 0.767739 | 0.902643 | 0.704594 | 1.349781 | 1.021866 | 0.968447 | 1.10155 | 0.915537 | 0.838138 | 1.031554 | 0.735229 | 1.324889 | 0.988658 | 0.92677 | 1.414433 | 1.039516 | 1.514545 | 0.929726 | 2.101225 | 1.342394 | 1.409119 | 0.594946 | 1.100303 | 1.073045 | 0.913489 | 1.454884 | 1.182587 | 1.205574 | 0.884225
 | X - 15301 |  |  | 37548 | LC/MS Neg | 4991 | 311.1 |  |  |  |  | 1.010138 | 0.206187 | 0.27839 | 0.558076 | 1.347522 | 0.466511 | 0.643976 | 1.067613 | 0.736555 | 0.710524 | 0.98374 | 0.797339 | 0.803246 | 0.526768 | 0.989862 | 1.028482 | 1.200121 | 1.285076 | 1.061026 | 0.868171 | 1.15542 | 1.107382 | 1.115948 | 1.33482 | 1.116663 | 1.375017 | 0.748223 | 1.002627 | 0.912105 | 0.997373 | 0.964559 | 1.15835 | 0.979082 | 1.156672 | 1.062245 | 0.754539 | 1.063509 | 1.034839 | 1.164893 | 0.833063
 | X - 15312 |  |  | 37559 | LC/MS Pos | 3079 | 331.9 |  |  |  |  | 1.536345 | 0.658032 | 0.556538 | 0.555814 | 1.044524 | 0.638246 | 0.680777 | 1.126028 | 0.885319 | 1.550354 | 0.660927 | 0.780796 | 0.843296 | 0.707486 | 1.12241 | 0.979509 | 0.922199 | 1.04872 | 0.957958 | 0.883259 | 1.37176 | 0.742861 | 1.078144 | 0.88474 | 0.81423 | 0.947526 | 0.909049 | 1.471387 | 1.202084 | 1.407431 | 1.189919 | 1.244895 | 1.15218 | 1.129481 | 1.026497 | 1.205956 | 1.362602 | 1.191746 | 0.973503 | 1.020491
 | X - 15317 |  |  | 37564 | LC/MS Pos | 1595 | 314 |  |  |  |  | 1.199148 | 0.837196 | 0.444151 | 0.785189 | 1.369993 | 0.56291 | 0.481722 | 1.012756 | 0.737819 | 1.372315 | 0.592054 | 0.812519 | 1.073964 | 0.839255 | 1.397734 | 0.987244 | 1.002155 | 1.365362 | 0.920512 | 0.808433 | 1.026516 | 0.655551 | 1.209011 | 1.223655 | 0.84388 | 1.396211 | 0.804529 | 1.667885 | 0.964438 | 1.724854 | 1.133793 | 1.214446 | 0.536721 | 1.256532 | 0.997845 | 0.904464 | 1.101281 | 1.254684 | 1.164303 | 0.956855
 | X - 15321 |  |  | 37568 | LC/MS Pos | 3379 | 516.1 |  |  |  |  | 1.581332 | 1.265023 | 1.919068 | 1.661226 | 0.998193 | 1.162852 | 2.085459 | 1.575509 | 0.689119 | 0.533764 | 1.289394 | 1.008843 | 1.074077 | 0.625073 | 1.109346 | 1.588197 | 1.001807 | 1.148455 | 0.825641 | 0.991157 | 1.057797 | 0.823212 | 0.70126 | 1.08674 | 0.83766 | 1.522071 | 1.104851 | 0.645519 | 0.759052 | 0.809101 | 0.814757 | 0.950146 | 0.900302 | 0.79084 | 1.794319 | 0.944318 | 0.614467 | 1.195346 | 0.884044 | 0.880397
 | X - 15346 |  |  | 37593 | LC/MS Pos | 4148 | 366.1 |  |  |  |  | 0.770106 | 0.400076 | 0.26444 | 0.442335 | 1.269776 | 0.331828 | 0.344663 | 0.991267 | 0.976935 | 1.128603 | 1.572885 | 1.150821 | 1.711638 | 2.392157 | 2.041131 | 1.685918 | 1.296281 | 1.250982 | 1.321762 | 1.175815 | 0.771212 | 0.817033 | 1.231392 | 1.107174 | 0.922659 | 1.198861 | 1.372392 | 0.969446 | 0.872557 | 0.798346 | 0.727098 | 1.133855 | 0.521074 | 0.930493 | 1.023065 | 0.864371 | 0.477043 | 1.008733 | 1.462063 | 0.882812
 | X - 15347 |  |  | 37594 | LC/MS Pos | 4228 | 312.2 |  |  |  |  | 1.066457 | 0.3681 | 0.428475 | 0.53927 | 0.927483 | 0.448033 | 0.701351 | 1.119655 | 0.993022 | 0.279812 | 0.895643 | 1.520157 | 1.451195 | 0.879855 | 1.421825 | 1.589601 | 1.578968 | 1.298682 | 1.210888 | 1.387928 | 0.810009 | 1.220993 | 0.853495 | 1.157046 | 1.083902 | 1.947658 | 1.405204 | 0.632139 | 0.847265 | 0.432461 | 1.006978 | 1.574484 | 0.888947 | 0.832185 | 1.180195 | 1.13514 | 0.321868 | 0.880345 | 1.212822 | 0.799048
 | X - 15415 |  |  | 37663 | LC/MS Neg | 3086 | 330 |  |  |  |  | 1.087439 | 0.681147 | 0.73759 | 0.617811 | 1.627085 | 0.610368 | 0.775721 | 1.039522 | 1.007119 | 1.391905 | 0.766679 | 0.750146 | 0.98545 | 0.622814 | 1.205414 | 0.78183 | 0.992881 | 1.041866 | 0.977891 | 0.721233 | 0.929388 | 0.650099 | 1.347728 | 0.88056 | 1.100204 | 1.076371 | 0.752218 | 1.193654 | 1.234716 | 1.390151 | 1.228082 | 1.045994 | 0.758708 | 1.101349 | 0.955184 | 1.123282 | 1.794042 | 1.05904 | 1.225615 | 0.960478
 | X - 15494 |  |  | 37742 | LC/MS Neg | 2038 | 572.2 |  |  |  |  | 1.190027 | 1.262108 | 1.595011 | 1.587104 | 1.749184 | 0.877289 | 1.311162 | 1.306055 | 0.729835 | 0.991441 | 0.729835 | 0.801725 | 0.729835 | 0.863057 | 1.100614 | 0.879522 | 0.792083 | 0.890858 | 0.899386 | 0.798357 | 0.729835 | 1.084643 | 0.830359 | 1.099838 | 0.729835 | 2.364862 | 0.729835 | 1.202198 | 1.163941 | 0.86252 | 0.890385 | 1.678033 | 0.729835 | 0.916607 | 0.816635 | 1.407848 | 0.729835 | 1.008559 | 0.729835 | 0.903812
 | X - 15507 |  |  | 37755 | LC/MS Pos | 1194 | 148.1 |  |  |  |  | 1.307783 | 0.867239 | 1.425981 | 1.185201 | 0.968966 | 1.136216 | 1.407887 | 1.292052 | 1.031034 | 0.358847 | 0.709304 | 1.031131 | 1.440515 | 0.646926 | 1.272635 | 1.452465 | 1.205478 | 1.258432 | 1.194792 | 0.987902 | 0.840434 | 1.003543 | 0.730423 | 1.08786 | 0.818635 | 1.146515 | 1.286954 | 0.817287 | 0.596431 | 0.536247 | 0.702233 | 1.073161 | 0.785582 | 0.781841 | 1.118311 | 0.996457 | 0.336785 | 0.772687 | 0.904303 | 0.67997
 | X - 15513 |  |  | 37761 | LC/MS Neg | 1280 | 248.1 |  |  |  |  | 1.187605 | 0.458373 | 0.661626 | 0.677197 | 1.529565 | 0.574148 | 0.491926 | 1.002507 | 0.689429 | 1.126507 | 0.458373 | 0.458373 | 0.717775 | 0.458373 | 1.263796 | 0.831578 | 1.184588 | 1.146321 | 0.971289 | 0.458373 | 1.028711 | 0.458373 | 1.304703 | 0.820601 | 0.841392 | 1.831442 | 0.95599 | 1.413094 | 0.896751 | 1.686795 | 1.436935 | 1.616079 | 0.512482 | 0.885213 | 1.15868 | 1 | 1.277205 | 0.890589 | 1.106274 | 0.992717
 | X - 15515 |  |  | 37763 | LC/MS Neg | 1754 | 262.1 |  |  |  |  | 1.425398 | 0.653242 | 0.610325 | 0.694345 | 1.821375 | 0.600356 | 0.582272 | 1.184965 | 0.937796 | 1.702502 | 0.567367 | 0.767186 | 0.85135 | 0.795663 | 1.586079 | 1.005443 | 1.064671 | 1.139881 | 1.152239 | 0.800209 | 0.953158 | 0.521538 | 1.374881 | 0.994557 | 1.010034 | 1.376731 | 0.989966 | 1.398244 | 0.811124 | 2.085716 | 1.322762 | 1.499937 | 0.544513 | 1.005856 | 0.956196 | 0.972704 | 1.480739 | 1.03867 | 1.20394 | 0.954432
 | X - 15520 |  |  | 37768 | LC/MS Pos | 1859 | 478.1 |  |  |  |  | 0.993626 | 0.780251 | 0.774669 | 0.772009 | 0.720121 | 0.870162 | 1.006374 | 1.106271 | 0.770714 | 0.331275 | 1.03976 | 1.555664 | 1.163061 | 0.394624 | 1.05814 | 0.981496 | 0.872306 | 0.660697 | 1.189262 | 1.274899 | 1.05397 | 1.018504 | 0.744467 | 0.340007 | 0.837444 | 1.773576 | 1.364625 | 0.798778 | 1.243284 | 1.491442 | 0.96429 | 1.870263 | 1.254081 | 0.950375 | 1.496081 | 1.743532 | 0.932605 | 1.119235 | 0.887075 | 1.140835
 | X - 15523 |  |  | 37771 | LC/MS Neg | 4203 | 309.1 |  |  |  |  | 8.168196 | 3.738565 | 4.177156 | 5.288236 | 13.391742 | 2.758415 | 2.382738 | 5.124706 | 0.643299 | 1.028818 | 2.179223 | 0.917388 | 1.17839 | 0.514629 | 1.917712 | 1.245818 | 0.91387 | 1.113461 | 1.209474 | 0.816017 | 0.844498 | 0.980498 | 0.819844 | 1.242453 | 0.757177 | 0.772163 | 0.804478 | 0.799263 | 0.947123 | 0.950305 | 1.052877 | 1.130862 | 0.659808 | 0.667672 | 1.062009 | 0.521794 | 0.800394 | 1.019502 | 0.86508 | 0.848333
 | X - 15528 |  |  | 37776 | LC/MS Pos | 2175 | 170.1 |  |  |  |  | 1.460156 | 1.42146 | 0.615229 | 0.685073 | 0.449813 | 0.48345 | 0.681666 | 0.881688 | 0.29631 | 0.29631 | 0.29631 | 0.849683 | 0.29631 | 0.29631 | 0.29631 | 0.29631 | 0.849129 | 0.85658 | 0.987856 | 1.06031 | 1.391738 | 0.93969 | 1.16104 | 0.29631 | 0.990256 | 1.19932 | 1.203793 | 0.861435 | 1.708767 | 1.22057 | 1.378741 | 1.280424 | 1.1643 | 0.912356 | 1.138909 | 1.504555 | 1 | 1.234238 | 0.657735 | 1.237283
 | X - 15552 |  |  | 37801 | LC/MS Pos | 3258 | 789.1 |  |  |  |  | 2.477133 | 1.011207 | 1.562614 | 1.165386 | 2.262409 | 0.855097 | 2.333418 | 1.108527 | 1.028939 | 1.030962 | 1.607695 | 1.207311 | 1.325225 | 0.601908 | 2.104747 | 0.888696 | 0.919479 | 1.021994 | 0.971061 | 0.773867 | 0.721903 | 0.670702 | 0.590533 | 0.750664 | 1.146906 | 1.00929 | 0.58712 | 1.074435 | 0.774052 | 0.990711 | 0.388345 | 0.768898 | 0.519089 | 1.061908 | 1.106186 | 0.881245 | 0.784339 | 1.322685 | 0.763924 | 0.721831
 | X - 15555 |  |  | 37804 | LC/MS Pos | 3695 | 464 |  |  |  |  | 2.994517 | 2.528594 | 4.821686 | 1.956429 | 1.706904 | 2.144491 | 3.661396 | 2.77653 | 0.594308 | 1.588751 | 1.460828 | 0.949259 | 0.416427 | 0.416427 | 0.821165 | 0.911069 | 1 | 1.379737 | 1.282458 | 0.989856 | 1.84625 | 1.495289 | 0.753858 | 1.191491 | 0.447449 | 0.601759 | 0.416427 | 0.917348 | 0.644163 | 0.706054 | 0.768379 | 0.505037 | 1.187417 | 1.032108 | 0.954863 | 0.976048 | 0.736334 | 1.009464 | 0.416427 | 0.990536
 | X - 15598 |  |  | 37847 | LC/MS Neg | 2468 | 188.1 |  |  |  |  | 0.599046 | 0.240439 | 0.240439 | 0.282732 | 0.650829 | 0.240439 | 0.240439 | 0.715127 | 1.145902 | 0.903716 | 0.8738 | 0.94432 | 1.027235 | 1.291702 | 1.04678 | 0.819741 | 1.347249 | 1.672263 | 1.133531 | 1 | 0.760939 | 0.932206 | 1.134183 | 1.804629 | 1.30581 | 0.831884 | 1.11859 | 1.210317 | 0.722131 | 1.139986 | 0.972765 | 1.07356 | 0.539994 | 1.288861 | 0.842361 | 1.016231 | 0.955174 | 1.164586 | 1.092565 | 0.750977
 | X - 15650 |  |  | 37899 | LC/MS Neg | 4146 | 150.2 |  |  |  |  | 1.326103 | 0.867385 | 0.817353 | 1.331984 | 1.24707 | 0.980677 | 0.991695 | 1.203757 | 0.903509 | 0.854653 | 0.836595 | 0.647447 | 0.996354 | 0.699563 | 1.249119 | 0.956676 | 1.003646 | 1.23579 | 1.301218 | 1.019323 | 0.867835 | 0.78445 | 1.40341 | 1.332464 | 1.57866 | 1.129567 | 0.834972 | 1.097087 | 0.871722 | 1.043066 | 0.873358 | 0.967011 | 0.668002 | 1.145437 | 1.146435 | 1.188604 | 1.00575 | 0.85419 | 1.407665 | 0.75363
 | X - 15675 |  |  | 37924 | LC/MS Neg | 5116 | 311.2 |  |  |  |  | 4.708746 | 1.334756 | 5.685832 | 1.711773 | 3.592591 | 1.199681 | 3.975005 | 2.916406 | 0.269607 | 0.470856 | 0.444737 | 0.606301 | 0.286588 | 0.51438 | 0.482944 | 0.840838 | 0.718741 | 0.688146 | 0.873271 | 0.986791 | 1.636441 | 2.432426 | 1.147058 | 0.920422 | 0.529509 | 0.951642 | 0.459432 | 0.753579 | 1.308652 | 0.965228 | 0.960206 | 1.451021 | 1.414682 | 1.013209 | 1.039794 | 1.234389 | 3.198406 | 1.201758 | 0.861617 | 1.240831
 | X - 15928 |  |  | 38358 | LC/MS Pos | 2139 | 422 |  |  |  |  | 0.775221 | 0.55012 | 1.394987 | 0.893693 | 0.668636 | 0.510116 | 1.35533 | 0.83616 | 0.29517 | 0.29517 | 0.29517 | 0.29517 | 0.29517 | 0.29517 | 0.29517 | 0.29517 | 0.641607 | 1.00026 | 0.911163 | 0.794949 | 1.569521 | 1.192712 | 0.704648 | 0.907002 | 0.881593 | 1.213918 | 1.116651 | 1 | 1.504753 | 1.295876 | 0.884082 | 0.950076 | 1.302644 | 1.138086 | 1.311446 | 1.413672 | 0.895972 | 1.599765 | 1.088837 | 1.332239
 | X - 15931 |  |  | 38361 | LC/MS Pos | 3583 | 460.1 |  |  |  |  | 0.644153 | 0.416078 | 0.994334 | 0.442212 | 0.495962 | 0.320809 | 1.274441 | 0.816786 | 0.119071 | 0.119071 | 0.177681 | 0.119071 | 0.119071 | 0.119071 | 0.119071 | 0.119071 | 0.917386 | 1 | 1.115504 | 1.130779 | 1.284201 | 1.458977 | 0.409889 | 0.625256 | 1.292893 | 1.125522 | 1 | 0.38411 | 1.719096 | 0.67164 | 0.752052 | 1.173343 | 2.607885 | 1.066338 | 1.317357 | 2.075238 | 0.58579 | 1.344432 | 1.122903 | 1.737536
 | X - 15933 |  |  | 38363 | LC/MS Pos | 4224 | 254.1 |  |  |  |  | 1.18985 | 0.645378 | 0.688855 | 0.4932 | 0.600653 | 0.527231 | 0.933484 | 0.993353 | 0.282499 | 0.648743 | 0.542768 | 0.688584 | 0.306412 | 0.167869 | 0.375028 | 0.373826 | 0.949969 | 0.893833 | 1.274842 | 1.786368 | 2.316206 | 1.828481 | 0.825929 | 0.777695 | 1.050031 | 1.518984 | 1.916782 | 1.006647 | 2.973074 | 1.939882 | 1.587325 | 2.129733 | 3.10048 | 1.193668 | 1.664968 | 2.269075 | 1.861853 | 1.663639 | 0.758404 | 2.481091
 | X - 16063 |  |  | 38505 | LC/MS Neg | 4770 | 341.1 |  |  |  |  | 1.02214 | 0.569542 | 0.480644 | 0.60786 | 1.283424 | 0.530069 | 0.488866 | 1.019855 | 1.163033 | 1.4431 | 1.287445 | 1.308149 | 1.540493 | 1.84819 | 1.934227 | 1.795837 | 1.071893 | 1.141328 | 1.413601 | 1.258689 | 1.078548 | 0.919705 | 0.905677 | 0.961826 | 0.901525 | 0.831809 | 0.97786 | 0.839854 | 0.681244 | 1.074982 | 0.930638 | 1.214567 | 0.674834 | 0.794554 | 0.924299 | 0.980145 | 0.927208 | 1.281445 | 1.134005 | 0.820852
 | X - 16065 |  |  | 38508 | LC/MS Neg | 1364 | 442.2 |  |  |  |  | 1.075233 | 0.281806 | 0.475576 | 0.281806 | 1.358389 | 0.281806 | 0.822976 | 0.627016 | 1.033566 | 0.632741 | 1.361891 | 1.651227 | 1.199 | 0.892095 | 2.062986 | 1.3036 | 0.885937 | 0.528237 | 1.072993 | 1.160692 | 0.716321 | 1 | 0.729913 | 0.281806 | 0.88853 | 1.534119 | 0.426675 | 0.520584 | 1.002575 | 1.6686 | 0.52458 | 1.495585 | 0.742046 | 1.249068 | 1.129417 | 0.794926 | 0.997425 | 1.368385 | 1.098698 | 0.850602
 | X - 16103 |  |  | 38546 | LC/MS Neg | 659.1 | 99.3 |  |  |  |  | 0.897846 | 1.009143 | 0.897208 | 1.284945 | 1.241481 | 1.015646 | 1.283213 | 0.802281 | 1.141077 | 0.880778 | 1.287812 | 0.827371 | 0.796073 | 1.194032 | 0.995257 | 0.990857 | 0.940484 | 0.977001 | 1.094464 | 0.951326 | 0.669207 | 1.253008 | 1.413933 | 0.961262 | 0.85825 | 0.902378 | 0.896981 | 1.010702 | 1.2389 | 1.109509 | 0.924189 | 1.03205 | 0.788432 | 1.118798 | 1.004743 | 0.872979 | 1.220448 | 1.085345 | 1.465954 | 0.902666
 | X - 16186 |  |  | 38744 | LC/MS Pos | 2264.8 | 549.3 |  |  |  |  | 1.094398 | 0.437385 | 0.83755 | 1.04434 | 2.446065 | 0.317731 | 1.219203 | 0.572612 | 0.905602 | 3.40819 | 2.440573 | 1.524595 | 1.744828 | 2.54057 | 2.45792 | 2.106239 | 0.317731 | 0.317731 | 0.350405 | 0.512879 | 0.317731 | 0.317731 | 0.404872 | 1 | 0.317731 | 0.732051 | 0.317731 | 0.814909 | 0.317731 | 1.602157 | 0.317731 | 0.317731 | 0.317731 | 0.87126 | 0.317731 | 0.53155 | 0.317731 | 1.231155 | 0.348374 | 0.317731
 | X - 16209 |  |  | 38775 | LC/MS Neg | 5168.9 | 271.2 |  |  |  |  | 0.977447 | 0.883395 | 0.904612 | 1.029451 | 1.419504 | 0.917778 | 0.980743 | 0.828225 | 1.012145 | 1.023739 | 1.024861 | 0.852135 | 1.048921 | 0.992159 | 1.246638 | 1.26287 | 0.962799 | 1.26934 | 1.050215 | 0.878504 | 0.987855 | 0.917322 | 1.1057 | 1.106572 | 1.060307 | 0.860727 | 0.834613 | 1.021356 | 0.942437 | 1.007841 | 0.825699 | 1.037996 | 0.885902 | 1.132983 | 1.098986 | 0.947173 | 0.858655 | 1.152501 | 1.40803 | 0.809223
 | X - 16247 |  |  | 38815 | LC/MS Neg | 1086.6 | 208.1 |  |  |  |  | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.621955 | 1.008348 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.393833 | 0.991138 | 0.686967 | 0.393833 | 0.991652 | 1.259738 | 0.897678 | 0.773265 | 0.633076 | 0.393833 | 1.124205 | 1.008862 | 0.862481 | 1.242484 | 1.23411 | 1.161033 | 1.108794 | 0.393833 | 0.931751 | 0.393833 | 1.257762 | 0.534886 | 1.060435 | 0.393833 | 1.489168
 | X - 16249 |  |  | 38817 | LC/MS Neg | 3505.5 | 245.2 |  |  |  |  | 1.787171 | 1.851722 | 2.335516 | 1.099992 | 1.235177 | 1.753507 | 2.203929 | 1.634458 | 0.708719 | 1.015095 | 1.416906 | 1.230539 | 0.258599 | 0.390738 | 0.805214 | 0.655035 | 0.930361 | 0.890036 | 1.884337 | 1.530383 | 1.573025 | 1.823322 | 1.082701 | 0.676318 | 0.68843 | 0.730553 | 0.633046 | 0.505221 | 1.005133 | 0.892644 | 0.828279 | 0.876468 | 1.147736 | 0.984905 | 0.956249 | 1.665764 | 0.994868 | 1.050127 | 0.824011 | 0.916545
 | X - 16261 |  |  | 38830 | LC/MS Neg | 2251.2 | 415.4 |  |  |  |  | 1.04213 | 1.018341 | 1.074852 | 1.190598 | 1.60398 | 1.057255 | 1.025258 | 1.04553 | 0.974797 | 1 | 1.010918 | 0.743911 | 1.233445 | 0.700947 | 1.108951 | 1.186699 | 0.850867 | 0.700947 | 0.964051 | 0.805033 | 0.923411 | 0.700947 | 0.700947 | 1.015129 | 1 | 1.089407 | 0.845421 | 0.823025 | 0.700947 | 0.944205 | 0.846193 | 0.846421 | 0.874533 | 0.876237 | 1.162274 | 1.055406 | 0.865712 | 0.867875 | 1.156209 | 0.888438
 | X - 16277 |  |  | 38846 | GC/MS | 1938.6 | 327.2 |  |  |  |  | 0.247821 | 0.106147 | 0.106147 | 0.106147 | 0.279547 | 0.106147 | 0.18376 | 0.106147 | 1.601524 | 1.665383 | 1.46869 | 1.235279 | 1.699805 | 3.920516 | 1.855911 | 1.318217 | 1.109758 | 1.149455 | 0.989371 | 1.0772 | 1.299097 | 0.9228 | 1.190733 | 1.113433 | 0.892791 | 0.791039 | 0.880896 | 0.658713 | 0.909216 | 0.860023 | 0.548662 | 0.736963 | 1.201646 | 0.599126 | 0.97711 | 0.713985 | 1.010629 | 1.10115 | 1.179267 | 0.463895
 | X - 16397 |  |  | 38966 | LC/MS Pos | 2200.8 | 248.1 |  |  |  |  | 2.362842 | 0.650784 | 1.656215 | 1.594746 | 1.902857 | 0.724485 | 2.057195 | 1.497254 | 1.362462 | 1.385849 | 0.842588 | 1.121456 | 1.306936 | 1.381563 | 1.913912 | 1.092826 | 1.236569 | 0.907174 | 0.88243 | 0.700752 | 0.77072 | 0.846464 | 1.135144 | 1.11195 | 0.719532 | 1.675909 | 0.785909 | 1.333417 | 1.000614 | 0.785783 | 0.719946 | 0.871183 | 0.760559 | 0.422357 | 0.999386 | 1.463298 | 0.899839 | 0.586327 | 0.723741 | 0.560011
 | X - 16566 |  |  | 39139 | LC/MS Neg | 3027 | 404.2 |  |  |  |  | 0.813909 | 1.153224 | 1.141493 | 2.133428 | 0.630923 | 1 | 1.634641 | 1.364448 | 0.858507 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.723019 | 0.630923 | 0.672216 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923 | 0.630923
 | X - 16580 |  |  | 39153 | LC/MS Pos | 1681.8 | 222 |  |  |  |  | 0.617586 | 0.185125 | 0.458664 | 0.325739 | 0.385843 | 0.245886 | 0.46945 | 0.587016 | 1.114161 | 0.935662 | 0.972205 | 1.051908 | 1.322073 | 1.225425 | 1.782577 | 1.159606 | 1.397647 | 1.368691 | 1.089628 | 0.807199 | 0.947641 | 0.948092 | 1.156578 | 1.452817 | 0.782409 | 1.349122 | 1.168825 | 1.221857 | 1.051016 | 1.12403 | 0.99679 | 1.059247 | 0.909717 | 0.835883 | 1.486346 | 1.547151 | 1.003209 | 0.835693 | 0.799636 | 0.619336
 | X - 16581 |  |  | 39154 | LC/MS Pos | 2233.2 | 304.1 |  |  |  |  | 1.536083 | 1.021052 | 1.697711 | 1.895447 | 0.710392 | 0.994766 | 1.476985 | 1.185454 | 1.197884 | 0.965352 | 0.513529 | 0.728215 | 1.001362 | 0.652352 | 1.163925 | 0.622382 | 0.861156 | 0.728003 | 0.690388 | 1.166995 | 0.646504 | 0.772342 | 0.697107 | 1.50329 | 0.71508 | 1.672638 | 0.993098 | 2.201518 | 1.864922 | 1.005234 | 1.702586 | 1.109919 | 0.583862 | 0.983481 | 1.401716 | 1.975167 | 0.998638 | 0.702841 | 1.108504 | 0.854644
 | X - 16595 |  |  | 39168 | LC/MS Pos | 4049.8 | 152.1 |  |  |  |  | 0.714089 | 0.857738 | 1 | 1.019394 | 1.108714 | 0.669779 | 0.91837 | 0.922224 | 0.69638 | 0.58649 | 0.58649 | 0.626508 | 0.58649 | 0.901364 | 1.125027 | 1.037781 | 1.201596 | 1.264641 | 1.01932 | 0.858726 | 0.798076 | 1.357503 | 0.947334 | 1.099759 | 1.112299 | 1.148651 | 1.107798 | 0.865172 | 0.716328 | 0.980606 | 0.83671 | 1.303519 | 0.950425 | 2.130304 | 1.106809 | 0.96059 | 1.052612 | 0.58649 | 1.143486 | 3.172435
 | X - 16606 |  |  | 39179 | LC/MS Neg | 2143.6 | 253.1 |  |  |  |  | 0.715373 | 0.623543 | 0.875442 | 0.415766 | 0.64778 | 0.476441 | 0.858064 | 1 | 0.165044 | 0.165044 | 0.165044 | 0.165044 | 0.165044 | 0.165044 | 0.165044 | 0.165044 | 0.165044 | 0.469012 | 0.584389 | 0.849574 | 0.959543 | 1.156451 | 0.165044 | 0.385878 | 1.186875 | 1.600236 | 1.078532 | 0.834468 | 2.365858 | 2.133333 | 1.040457 | 2.168686 | 1.17309 | 1.265541 | 1.283303 | 2.191592 | 1.393287 | 1.619678 | 0.870679 | 1.910733
 | X - 16607 |  |  | 39180 | LC/MS Neg | 4776.5 | 244.2 |  |  |  |  | 0.776561 | 0.144385 | 0.144385 | 0.246677 | 0.816873 | 0.198284 | 0.144385 | 0.668802 | 1.22534 | 1.008497 | 1.303574 | 1.243796 | 1.710382 | 1.492176 | 1.41946 | 0.718721 | 1.33591 | 1.546855 | 1.562719 | 1.111958 | 0.893736 | 0.998902 | 0.947384 | 1.67739 | 1.592345 | 0.737319 | 0.610573 | 0.858088 | 0.834828 | 1.120323 | 0.726735 | 0.99927 | 0.924779 | 1.170875 | 1.022226 | 1.000729 | 0.977774 | 1.13227 | 1.889274 | 0.915651
 | X - 16613 |  |  | 39186 | LC/MS Neg | 1914.2 | 170.1 |  |  |  |  | 0.970697 | 0.674447 | 0.745554 | 0.511398 | 0.871948 | 0.470258 | 0.820009 | 1 | 0.174148 | 0.397011 | 0.361411 | 1.016798 | 0.174148 | 0.174148 | 0.280728 | 0.306091 | 0.913223 | 0.713797 | 1.097337 | 1.032756 | 1.240486 | 1.074615 | 1 | 0.63182 | 1.141493 | 1.973857 | 1.085503 | 0.773027 | 1.851994 | 1.626129 | 1.240156 | 1.803216 | 1.041112 | 0.684001 | 1.346524 | 1.78499 | 1.435184 | 1.291446 | 0.929684 | 1.79704
 | X - 16614 |  |  | 39187 | LC/MS Neg | 1985.1 | 202.1 |  |  |  |  | 0.962654 | 0.651324 | 0.946301 | 0.68691 | 0.865532 | 0.69655 | 0.834428 | 1.137131 | 0.260195 | 0.521295 | 0.42736 | 0.417537 | 0.260195 | 0.260195 | 0.260195 | 0.260195 | 0.904556 | 0.647912 | 1.169506 | 1.11176 | 1.17685 | 1.068511 | 0.738865 | 0.705592 | 1 | 1.828536 | 1.334673 | 1 | 1.671411 | 2.004157 | 1.279118 | 1.911773 | 1.047564 | 0.906021 | 1.24263 | 1.855317 | 1.049409 | 1.322418 | 0.903571 | 1.789552
 | X - 16617 |  |  | 39190 | LC/MS Neg | 2805.1 | 218.1 |  |  |  |  | 0.956624 | 0.579292 | 0.742299 | 0.619602 | 0.842727 | 0.538215 | 0.786887 | 1.050844 | 0.213656 | 0.552539 | 0.379033 | 0.519189 | 0.212953 | 0.212953 | 0.281777 | 0.312688 | 1 | 0.749288 | 1.176971 | 1.408329 | 1.272946 | 1.22778 | 0.922228 | 0.669961 | 1.049489 | 1.897639 | 1.313866 | 1.049067 | 2.013154 | 2.222644 | 1.416744 | 2.184245 | 1.068572 | 0.950933 | 1.427056 | 1.886327 | 1.593859 | 1.475839 | 0.934109 | 1.843104
 | X - 16619 |  |  | 39192 | LC/MS Pos | 1649 | 455.1 |  |  |  |  | 1.09289 | 0.504813 | 1.212138 | 1.49301 | 1.292986 | 1.238035 | 0.858855 | 0.504813 | 1.241191 | 1.259443 | 1.245014 | 1.573125 | 2.009845 | 1.770325 | 1.669668 | 2.213391 | 0.90711 | 1.097959 | 1.418684 | 1.668513 | 0.773845 | 0.504813 | 0.504813 | 0.844953 | 0.540688 | 0.902041 | 0.787165 | 0.870625 | 0.504813 | 0.604473 | 0.593372 | 0.504813 | 0.568437 | 0.868786 | 0.504813 | 0.753924 | 0.677648 | 0.864029 | 0.504813 | 0.504813
 | X - 16820 |  |  | 39401 | LC/MS Neg | 1378.2 | 899.4 |  |  |  |  | 0.640798 | 5.195881 | 7.702127 | 4.60878 | 0.930632 | 6.259823 | 3.194902 | 2.122425 | 1.562874 | 1.802958 | 1.069368 | 1.010404 | 1.355334 | 3.228512 | 1.201624 | 1.414373 | 0.32962 | 0.641062 | 0.778119 | 1.252453 | 0.403756 | 0.519715 | 0.32962 | 0.422442 | 0.32962 | 0.32962 | 0.32962 | 0.668759 | 0.32962 | 0.384088 | 0.32962 | 0.380152 | 0.32962 | 0.579145 | 0.423429 | 0.536443 | 0.32962 | 1 | 0.32962 | 0.598302
 | X - 16830 |  |  | 39411 | LC/MS Pos | 1332.2 | 991 |  |  |  |  | 1.118138 | 5.615366 | 4.996046 | 4.433261 | 0.464694 | 6.554778 | 4.029269 | 3.570952 | 1.154454 | 2.132458 | 0.881862 | 1 | 1.200526 | 3.440877 | 0.531217 | 1.231259 | 0.171894 | 0.678605 | 0.419531 | 1.58122 | 0.367253 | 0.9654 | 0.171894 | 0.472568 | 0.171894 | 0.171894 | 0.171894 | 1.576889 | 0.171894 | 0.679901 | 0.171894 | 0.171894 | 0.171894 | 0.518315 | 0.171894 | 0.735719 | 0.171894 | 0.907588 | 0.171894 | 0.642997
 | X - 16869 |  |  | 39450 | LC/MS Neg | 5179.8 | 330.2 |  |  |  |  | 0.340287 | 0.688278 | 0.452704 | 0.749369 | 0.838914 | 0.177663 | 0.177663 | 0.740179 | 0.904461 | 5.508083 | 1.257323 | 0.897749 | 1.427626 | 3.115085 | 1.42607 | 1.95951 | 1.545039 | 6.299129 | 1.232563 | 0.898117 | 0.57659 | 0.900414 | 0.903916 | 11.539703 | 1.394 | 1.124859 | 0.754724 | 8.016645 | 0.177663 | 1.236012 | 1 | 0.734307 | 0.315317 | 0.961978 | 1.358046 | 1.038022 | 0.177663 | 1.255792 | 1.393255 | 0.725594
 | X - 16972 |  |  | 39558 | LC/MS Neg | 4447.6 | 369.3 |  |  |  |  | 0.13627 | 0.266019 | 0.13627 | 0.13627 | 0.220884 | 0.413016 | 0.13627 | 0.468931 | 0.926596 | 1.351257 | 1.073404 | 3.27652 | 2.073855 | 1 | 1.920066 | 2.830803 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627 | 0.13627
 | X - 17001 |  |  | 39632 | LC/MS Pos | 1729.5 | 288.2 |  |  |  |  | 0.103093 | 0.082212 | 0.109452 | 0.088429 | 0.097398 | 0.070172 | 0.103554 | 0.098888 | 0.830748 | 0.807521 | 0.592077 | 0.52011 | 0.834592 | 0.786812 | 1.191787 | 0.841372 | 1.274365 | 1.217894 | 0.978643 | 1.093952 | 1.131968 | 1.020489 | 1.029218 | 1.098976 | 0.951505 | 1.174613 | 1.021357 | 1.3699 | 1.345222 | 0.980146 | 1.341015 | 1.139357 | 1.041104 | 1.321526 | 1.365957 | 1.68619 | 1.223123 | 1.019854 | 0.848744 | 0.804915
 | X - 17002 |  |  | 39633 | LC/MS Pos | 2206.5 | 450.2 |  |  |  |  | 1.400706 | 1.038426 | 1.265043 | 0.677439 | 0.629117 | 0.946057 | 1.24215 | 1.181633 | 0.230272 | 0.446029 | 0.437773 | 0.476376 | 0.067691 | 0.100715 | 0.261762 | 0.23503 | 1.130968 | 1.180501 | 1.000466 | 1.207427 | 1.973469 | 1.628957 | 1.081902 | 0.852067 | 0.999534 | 0.961574 | 0.72732 | 0.746265 | 0.872829 | 1.26165 | 0.899306 | 0.834631 | 1.249026 | 1.101074 | 1.143718 | 1.524196 | 1.149878 | 1.398236 | 0.84801 | 1.277671
 | X - 17005 |  |  | 39636 | LC/MS Pos | 3443.9 | 478.2 |  |  |  |  | 1.089625 | 0.683276 | 0.910375 | 0.614056 | 0.562825 | 0.523993 | 0.858095 | 0.964748 | 0.092541 | 0.158101 | 0.129665 | 0.141134 | 0.092541 | 0.092541 | 0.092541 | 0.108194 | 0.88915 | 0.871186 | 0.84359 | 1 | 1.368707 | 1.226282 | 0.802601 | 0.759048 | 1.276319 | 1.581611 | 1.259542 | 1.037691 | 1.766644 | 1.922798 | 1.278909 | 1.549528 | 1.668066 | 1.334924 | 1.545843 | 2.234074 | 1.348046 | 1.702828 | 0.906962 | 1.63678
 | X - 17006 |  |  | 39637 | LC/MS Pos | 4283.4 | 250.1 |  |  |  |  | 4.855816 | 4.451534 | 6.391163 | 5.259854 | 2.609348 | 4.882774 | 6.438972 | 3.878584 | 0.5596 | 0.5596 | 0.5596 | 0.5596 | 0.5596 | 0.5596 | 0.5596 | 0.5596 | 0.795976 | 0.803362 | 0.727802 | 0.952084 | 0.998367 | 1 | 0.829913 | 0.845809 | 0.646679 | 1.412114 | 0.852174 | 0.914723 | 2.460021 | 1.144167 | 1.06043 | 0.963214 | 1.001633 | 0.5596 | 1.523847 | 1.716019 | 0.907529 | 0.910906 | 0.5596 | 0.693486
 | X - 17010 |  |  | 39641 | LC/MS Neg | 3169.5 | 189 |  |  |  |  | 1.804046 | 1.966541 | 2.512147 | 1.602442 | 1.160509 | 1.948019 | 2.169763 | 2.091156 | 0.626189 | 0.74311 | 0.950042 | 0.999968 | 0.175491 | 0.285142 | 0.46279 | 0.645217 | 1.017803 | 1.000032 | 1.469591 | 1.369108 | 1.488411 | 1.933233 | 1.013996 | 0.886327 | 0.625454 | 0.705134 | 0.586373 | 0.527573 | 0.993572 | 0.852625 | 0.650241 | 0.979701 | 1.059056 | 1.03645 | 0.877035 | 1.603424 | 1.006428 | 0.951345 | 0.602268 | 1.132715
 | X - 17014 |  |  | 39645 | LC/MS Neg | 2768.7 | 169.1 |  |  |  |  | 1.37414 | 5.105333 | 3.35782 | 3.952992 | 1.132056 | 4.872839 | 3.758842 | 3.249717 | 0.234543 | 0.89696 | 0.234543 | 0.467912 | 0.234543 | 0.655676 | 0.234543 | 1 | 0.234543 | 0.496738 | 0.234543 | 0.234543 | 0.234543 | 0.234543 | 0.234543 | 0.986272 | 0.234543 | 0.871967 | 0.234543 | 1.063044 | 0.867944 | 0.234543 | 0.234543 | 1.157768 | 0.234543 | 0.234543 | 0.598234 | 1.471017 | 0.234543 | 0.234543 | 0.343798 | 0.892806
 | X - 17017 |  |  | 39648 | LC/MS Neg | 4605.1 | 229.1 |  |  |  |  | 1.323879 | 1.176791 | 1.424245 | 0.938268 | 1.242627 | 1.392335 | 1.360554 | 1.582376 | 0.489249 | 1.053127 | 1.041238 | 1.09098 | 0.497648 | 0.543422 | 0.91386 | 0.876003 | 1.10436 | 0.970203 | 1.105963 | 1.022139 | 1.192314 | 1.478775 | 1.184735 | 0.839697 | 0.957833 | 0.866804 | 0.515829 | 0.977861 | 0.958762 | 1.330369 | 0.783327 | 0.850416 | 0.923169 | 0.89689 | 1.05106 | 1.056017 | 0.891923 | 0.976399 | 0.933156 | 1.070668
 | X - 17018 |  |  | 39649 | LC/MS Neg | 4030.9 | 227.1 |  |  |  |  | 1.443321 | 1.66925 | 1.931769 | 1.105483 | 1.315886 | 1.658827 | 2.025292 | 2.165966 | 0.530139 | 1.257495 | 0.984037 | 0.912761 | 0.530139 | 0.530139 | 0.530139 | 0.555911 | 1.095479 | 0.708371 | 0.988374 | 1.281371 | 1.541065 | 1.776246 | 0.6779 | 0.671484 | 0.643179 | 0.621198 | 0.530139 | 0.530139 | 1.183442 | 1.065583 | 0.530139 | 0.754564 | 0.799843 | 0.787237 | 0.530139 | 1.903519 | 1 | 0.934417 | 0.655255 | 0.814313
 | X - 17019 |  |  | 39650 | LC/MS Neg | 4177.3 | 227.1 |  |  |  |  | 0.729307 | 0.627683 | 0.878991 | 0.4511 | 0.454591 | 0.578063 | 0.806564 | 0.802422 | 0.106581 | 0.150226 | 0.209345 | 0.209989 | 0.071508 | 0.071508 | 0.074395 | 0.071508 | 0.645455 | 0.553572 | 1 | 1 | 1.058991 | 1.138688 | 0.583545 | 0.515331 | 1.407753 | 1.849711 | 1.208264 | 1.13373 | 2.3601 | 2.251894 | 1.547347 | 2.291584 | 1.537614 | 1.303655 | 1.344742 | 2.330538 | 1.533104 | 1.566185 | 1.016375 | 1.80763
 | X - 17022 |  |  | 39653 | LC/MS Neg | 4682.1 | 329.2 |  |  |  |  | 3.127845 | 1.743483 | 3.094594 | 1.634023 | 3.465909 | 1.958982 | 2.932501 | 3.149125 | 0.441827 | 0.324327 | 0.60427 | 0.861449 | 0.492605 | 0.324327 | 0.504188 | 0.45834 | 1.003748 | 0.726097 | 1.087207 | 1 | 1.190107 | 1.459667 | 0.953742 | 0.558006 | 1.067158 | 0.847274 | 0.722393 | 0.569633 | 1.46865 | 0.861513 | 0.871566 | 1.509313 | 0.969928 | 0.863963 | 0.996252 | 1.562678 | 1.193443 | 1.04493 | 0.693518 | 1.091997
 | X - 17029 |  |  | 39660 | LC/MS Pos | 1616 | 366.2 |  |  |  |  | 0.807741 | 0.568057 | 1.089083 | 0.465152 | 0.680218 | 0.546363 | 1.387565 | 1.039773 | 0.13772 | 0.038261 | 0.281194 | 0.162682 | 0.038261 | 0.038261 | 0.201665 | 0.115034 | 0.980582 | 1.028919 | 0.854572 | 0.895294 | 1.151175 | 1.142818 | 0.733596 | 0.774029 | 1.49027 | 1.344218 | 1.072523 | 0.836277 | 1.503563 | 1.520361 | 1.041321 | 1.230214 | 1.459423 | 0.971081 | 1.330799 | 1.995368 | 0.939049 | 1.32088 | 1.019418 | 1.599006
 | X - 17115 |  |  | 39752 | LC/MS Neg | 1308.7 | 316 |  |  |  |  | 0.697431 | 0.569146 | 0.422355 | 0.790422 | 1.236472 | 0.422355 | 0.422355 | 0.968196 | 0.422355 | 0.999228 | 0.422355 | 0.997649 | 0.422355 | 0.629638 | 0.982807 | 1.399348 | 1.42229 | 1.257665 | 0.791165 | 1.000772 | 0.947499 | 0.930542 | 1.218266 | 1.272695 | 1.017193 | 1.89716 | 1.032237 | 1.341306 | 0.916468 | 1.532934 | 0.971824 | 1.452568 | 0.422355 | 0.98886 | 1.043302 | 0.985921 | 0.907447 | 1.075247 | 1.085436 | 1.103397
 | X - 17434 |  |  | 40259 | GC/MS | 1887.2 | 292.3 |  |  |  |  | 1.019435 | 0.999405 | 0.95595 | 0.905625 | 1.281563 | 1.022689 | 0.917148 | 1.151983 | 0.906446 | 0.823685 | 1.20483 | 1.035908 | 0.794719 | 0.619696 | 0.840306 | 0.981006 | 1.426013 | 1.000595 | 0.995076 | 1.082957 | 0.962507 | 0.808428 | 1.239423 | 1.356332 | 0.96325 | 2.558882 | 1.138254 | 1.1514 | 2.059189 | 0.810517 | 0.993166 | 1.432234 | 1.004924 | 0.656955 | 1.211014 | 1.492259 | 1.255109 | 0.76739 | 0.547698 | 0.920774
 | X - 17501 |  |  | 40331 | LC/MS Neg | 5051.6 | 287.3 |  |  |  |  | 0.614977 | 0.308615 | 0.411758 | 0.308615 | 0.536545 | 0.308615 | 0.466303 | 0.505665 | 0.490962 | 0.58432 | 0.647799 | 0.732822 | 0.308615 | 0.827345 | 0.308615 | 0.455137 | 1.388072 | 1.534638 | 1.783605 | 1.62742 | 1.23241 | 1.537121 | 0.874044 | 0.996388 | 0.678848 | 1.003612 | 1.037541 | 0.704465 | 1.201303 | 1.033693 | 1.078904 | 1.674385 | 1.198126 | 0.945961 | 0.962459 | 1.379194 | 1.122109 | 1.339512 | 1.451385 | 1.546446