Spreadsheet: e4ce64e7-3477-4192-b3ed-b64446e805cc
Sheet: Sheet1

detected mass | RT (min) | ppm deviation | identification | ESI mode | BPK275/0 cl15 rep.1 | BPK275/0 cl15 rep. 2 | BPK275/0 cl15 rep. 3 | BPK275/0 cl15 rep. 4 | BPK275/0 cl17 rep. 1 | BPK275/0 cl17 rep. 2 | BPK275/0 cl17 rep. 3 | BPK275/0 cl17 rep. 4 | BPK275/0 cl18 rep. 1 | BPK275/0 cl18 rep. 2 | BPK275/0 cl18 rep. 3 | BPK275/0 cl18 rep. 4 | BPK282/0 cl4 rep. 1 | BPK282/0 cl4 rep. 2 | BPK282/0 cl4 rep. 3 | BPK282/0 cl4 rep. 4 | BPK282/0 cl9 rep. 1 | BPK282/0 cl9 rep. 2 | BPK282/0 cl9 rep. 3 | BPK282/0 cl9 rep. 4 | average BPK275/0 cl15 | average BPK275/0 cl17 | average BPK275/0 cl18 | average BPK282/0 cl4 | average BPK282/0 cl9 | average resistant strains | average sensitive strains | average resistant/ average sensitive | average sensitive/ average resistant | Ranked product P-value upregulation in resistant strains | Ranked product P-value downregulation in resistant strains | significantly changed compound (P<0.05 and >3 fold abundance difference and consistent detection) | indicated on Leishmania metabolome map (Figure 1) | compound category | compound sub class | present in KEGG Leishmania pathway or [NAME] | detected in culture medium by ZIC-HILIC /LTQ-orbitrap method
74.0368115913491 | 5.11127248128255 | -0.434301834811529 | propionic acid | - | 431980.34375 | 538371.5 | 637693.625 | 506478.375 | 734669.5 | 532057 | 495679.59375 | 536058.1875 | 368614.71875 | 607871.125 | 543402.125 | 634931.4375 | 783115.5625 | 973648 | 852958.5 | 623440.5 | 798794.5 | 739552.8125 | 719055.3125 | 683816.25 | 528630.9609375 | 574616.0703125 | 538704.8515625 | 808290.640625 | 735304.71875 | 547317.2942708334 | 771797.6796875 | 0.709146073738446 | 1.410146706063312 | 0.98614973262032 | 0.400614973262032 | no | no | fatty acyls | fatty acids | yes | yes
75.0320539196253 | 15.00287326388888 | -0.31666551205674 | glycine | - | 44188.73828125 | 43112.91796875 | 39718.9765625 | 43684.48046875 | 35867.67578125 | 37504.953125 | 32161.2265625 | 44070.31640625 | 21176.646484375 | 30060.408203125 | 21226.708984375 | 28199.98046875 | 19152.783203125 | 0 | 0 | 0 | 19755.373046875 | 18770.265625 | 0 | 0 | 42676.2783203125 | 37401.04296875 | 25165.93603515625 | 4788.19580078125 | 9631.40966796875 | 35081.08577473959 | 7209.802734375 | 4.865748352237085 | 0.20551823226539 | 0 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
88.1001022240431 | 29.390758260091 | -0.582662016455166 | putrescine | + | 236597.671875 | 366551.78125 | 520984.78125 | 353397 | 398938.09375 | 350456.0625 | 288813.625 | 377898.46875 | 163916.171875 | 369634.9375 | 254214.8125 | 345945.46875 | 203767.84375 | 426244.46875 | 273367.3125 | 230932.921875 | 316055.5 | 356148.1875 | 292568.96875 | 291116.4375 | 369382.80859375 | 354026.5625 | 283427.84765625 | 283578.13671875 | 313972.2734375 | 335612.40625 | 298775.205078125 | 1.123294036940725 | 0.8902388574264006 | 0.756818181818182 | 0.857994652406417 | no | yes | amines | polyamines | yes | yes
89.047728269789 | 12.87955093383788 | -0.559198957766361 | alanine | + | 57315768 | 59235428 | 47452596 | 51789880 | 49152548 | 46922676 | 49164208 | 47344300 | 31361954 | 40398960 | 34691088 | 47596764 | 27062402 | 23265352 | 25037156 | 21364924 | 23476604 | 23097382 | 17166950 | 22264244 | 53948418 | 48145933 | 38512191.5 | 24182458.5 | 21501295 | 46868847.5 | 22841876.75 | 2.051882514426053 | 0.487357337941796 | 0.124197860962567 | 0.999358288770054 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
97.9768938783693 | 15.68730072021483 | 0.0124361021650944 | phosphoric acid | - | 3246477.75 | 4122890.25 | 4474170.5 | 4420382.5 | 2979103.5 | 3577777.25 | 3415361.5 | 3650108.5 | 2205381.25 | 3499530.75 | 3903241 | 3836352.25 | 4370757.5 | 4065162 | 4444848.5 | 4000621.75 | 4390180 | 4255168 | 4489534.5 | 4241860.5 | 4065980.25 | 3405587.6875 | 3361126.3125 | 4220347.4375 | 4344185.75 | 3610898.083333333 | 4282266.59375 | 0.8432212250875427 | 1.185928401999345 | 0.959465240641711 | 0.592566844919786 | no | no | inorganic compounds | inorganic ions | yes | yes
103.063384472325 | 11.64423421223958 | -0.542711227547265 | dimethylglycine,  aminobutanoic acid | + | 893452.5 | 934170.25 | 923803.6875 | 837938.4375 | 1221507.375 | 1057059.375 | 1018367.9375 | 958862.875 | 456553.0625 | 757383 | 453175.28125 | 882379.1875 | 202750.71875 | 255160.9375 | 235424.109375 | 163358.8125 | 199800.4375 | 183863.703125 | 159185.046875 | 171498.375 | 897341.21875 | 1063949.390625 | 637372.6328125 | 214173.64453125 | 178586.890625 | 866221.0807291666 | 196380.267578125 | 4.410937470510178 | 0.2267091761526009 | 0.000374331550802139 | 1 | yes | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
105.042565042679 | 14.4710409037272 | 0.267071098316046 | serine | + | 6169135.5 | 5863794 | 5161748 | 5154409 | 5419749 | 5607067 | 5748128.5 | 5182520.5 | 2815688.25 | 3927366.25 | 2605920.25 | 4976428 | 2549531.5 | 3088509.5 | 2733038.5 | 2247295.75 | 2635629.5 | 2481524.25 | 2482708.75 | 2563028 | 5587271.625 | 5489366.25 | 3581350.6875 | 2654593.8125 | 2540722.625 | 4885996.1875 | 2597658.21875 | 1.880923422578338 | 0.5316537547441547 | 0.198743315508021 | 0.995989304812834 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
111.043314400927 | 18.15137664794917 | -0.439081820679524 | cytosine | + | 148994.953125 | 137786.6875 | 128064.15625 | 118242.6796875 | 89199.8515625 | 93771.75 | 108751.53125 | 96251.6171875 | 91421.9453125 | 101862.328125 | 126889.2265625 | 104783.46875 | 205989.28125 | 241245.734375 | 224350.125 | 183074.59375 | 203445.15625 | 187300.796875 | 164036.53125 | 189162.59375 | 133272.119140625 | 96993.6875 | 106239.2421875 | 213664.93359375 | 185986.26953125 | 112168.349609375 | 199825.6015625 | 0.5613312244892295 | 1.78147937683304 | 0.998663101604278 | 0.152727272727273 | no | no | purines/pyrimidines and conjugates | pyrimidine | yes | yes
112.027310214168 | 5.063898315429683 | -0.342266254882227 | uracil | + | 90539.1953125 | 78497.3125 | 74912.84375 | 73132.7421875 | 78079.34375 | 95278.984375 | 52776.39453125 | 73251.4375 | 57804.4765625 | 90593.359375 | 81424.0546875 | 168627.796875 | 697043.125 | 714830.375 | 814330.125 | 601392.25 | 708786.8125 | 715039.375 | 702884.75 | 680095.9375 | 79270.5234375 | 74846.5400390625 | 99612.421875 | 706898.96875 | 701701.71875 | 84576.4951171875 | 704300.34375 | 0.1200858353509607 | 8.327376805744144 | 1 | 0 | yes | yes | purines/pyrimidines and conjugates | pyrimidine | yes | yes
113.058981824148 | 11.65386088053385 | -0.618804365603817 | creatinine | + | 304883.15625 | 288690.25 | 270809.34375 | 240118 | 399279.28125 | 295032.84375 | 310425.21875 | 287639.28125 | 272619.9375 | 426918.3125 | 380989.5 | 501547.09375 | 791457.125 | 753952.4375 | 725987.875 | 518980.1875 | 656891.125 | 710055.6875 | 643554.25 | 629631 | 276125.1875 | 323094.15625 | 395518.7109375 | 697594.40625 | 660033.015625 | 331579.3515625 | 678813.7109375 | 0.4884688482567043 | 2.047213458071888 | 0.99951871657754 | 0.0637700534759358 | no | no | ketones and aldehydes | amino ketones | no | yes
115.063380411526 | 11.9831016031901 | -0.452658606088262 | proline | + | 92497392 | 91672616 | 95588152 | 85310088 | 80478368 | 80550272 | 78780440 | 76559272 | 28983176 | 49737156 | 25757744 | 56663856 | 13689050 | 14744204 | 16281059 | 11523037 | 16111687 | 12200123 | 10796706 | 10789748 | 91267062 | 79092088 | 40285483 | 14059337.5 | 12474566 | 70214877.66666667 | 13266951.75 | 5.292464990435099 | 0.1889478724577806 | 2.67379679144385e-05 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
116.047406496149 | 6.494250009574134 | -0.536028349262703 | 2-keto-isovalerate | - | 22722.521484375 | 0 | 0 | 0 | 21425.24609375 | 20564.611328125 | 17842.2109375 | 20596.669921875 | 38359.9453125 | 32716.50390625 | 45732.953125 | 34141.828125 | 20992.802734375 | 22918.775390625 | 23929.373046875 | 17067.830078125 | 21936.24609375 | 18604.783203125 | 17445.3125 | 15507.98828125 | 5680.63037109375 | 20107.1845703125 | 37737.8076171875 | 21227.1953125 | 18373.58251953125 | 21175.20751953125 | 19800.38891601562 | 1.069433919169315 | 0.9350741378922713 | 0.779010695187166 | 0.117860962566845 | no | yes | organic acids | keto-acids | yes | yes
117.042674859288 | 5.282270812988267 | -0.698572770662765 | acetylglycine | - | 39986.97265625 | 38784.87109375 | 37659.9375 | 31143.46484375 | 26038.291015625 | 23952 | 26375.76171875 | 22204.279296875 | 33906.015625 | 33001.37890625 | 41609.9453125 | 31883.1953125 | 16705.05859375 | 22224.31640625 | 20710.373046875 | 13789.9609375 | 16604.16015625 | 15598.294921875 | 16099.44921875 | 16989.498046875 | 36893.8115234375 | 24642.5830078125 | 35100.1337890625 | 18357.42724609375 | 16322.8505859375 | 32212.17610677083 | 17340.13891601562 | 1.857665400651385 | 0.5383100743811846 | 0.188983957219251 | 0.997245989304813 | no | no | amino acids, peptides and amino acid conjugates | acylglycines | no | no
117.079038281491 | 10.20528579711913 | -0.509728664146246 | [NAME] | + | 69656288 | 73602840 | 70995240 | 67152336 | 67315488 | 67556984 | 66327792 | 64412684 | 47478412 | 56920628 | 57051664 | 70353168 | 40296904 | 41851736 | 47515644 | 33355352 | 41522080 | 39072296 | 39362860 | 40134408 | 70351676 | 66403237 | 57950968 | 40754909 | 40022911 | 64901960.33333334 | 40388910 | 1.606925275609897 | 0.6223064726021296 | 0.361042780748663 | 0.99 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
118.02666671738 | 5.11127248128255 | -0.491720816123704 | methylmalonic acid,  succinic acid | - | 989197.1875 | 1185145.875 | 1360831.75 | 1076055 | 1641178.75 | 1167528 | 1039707.4375 | 1154730.375 | 932856.1875 | 1531372.625 | 1294319.25 | 1445009.25 | 1750463 | 2166126.25 | 1892516.75 | 1307082.375 | 1722755.875 | 1761745.875 | 1541637.125 | 1536003.375 | 1152807.453125 | 1250786.140625 | 1300889.328125 | 1779047.09375 | 1640535.5625 | 1234827.640625 | 1709791.328125 | 0.7222095587413834 | 1.38463966295701 | 0.98355614973262 | 0.429090909090909 | no | yes | organic acids | dicarboxylic acids | yes | yes
119.058312250915 | 13.35561411539713 | -0.544297597182025 | threonine | + | 10083224 | 6332558 | 4517654.5 | 5692618 | 4801256 | 3871982 | 5449136 | 3405735.75 | 3093593.5 | 3171412.75 | 2257632 | 4360585.5 | 2781006.5 | 3393441.75 | 3257697 | 2348790.25 | 2286562 | 1832188.5 | 1889929 | 2252229 | 6656513.625 | 4382027.4375 | 3220805.9375 | 2945233.875 | 2065227.125 | 4753115.666666667 | 2505230.5 | 1.897276784178808 | 0.5270712256318609 | 0.185213903743316 | 0.993983957219251 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
121.019812322824 | 12.44869654337565 | -0.521885105480023 | cysteine | + | 1289098.75 | 1206078.875 | 1103255.625 | 961389.125 | 1364988.5 | 1210259.875 | 1069862.25 | 998517.25 | 503067.96875 | 480111.90625 | 586627.5 | 748630.5 | 1222739.125 | 1019592.8125 | 869376.375 | 671115 | 779603.8125 | 693440.375 | 514320.84375 | 465355.625 | 1139955.59375 | 1160906.96875 | 579609.46875 | 945705.828125 | 613180.1640625 | 960157.34375 | 779442.99609375 | 1.231850627386373 | 0.8117867359630347 | 0.601550802139037 | 0.904625668449198 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
125.014726237655 | 13.32314580281575 | -0.499550479699606 | taurine | + | 38991.94921875 | 41861.76171875 | 38199.34765625 | 38225.828125 | 41865.8984375 | 47376.8359375 | 55258.02734375 | 35462.47265625 | 42489.3359375 | 37070.42578125 | 45331.171875 | 52140.3046875 | 44306.48828125 | 37049.515625 | 47398.90625 | 36162.71875 | 42225.25390625 | 39266.12109375 | 29501.869140625 | 53818.37890625 | 39319.7216796875 | 44990.80859375 | 44257.8095703125 | 41229.4072265625 | 41202.90576171875 | 42856.11328125 | 41216.15649414062 | 1.03978917314482 | 0.9617334223393779 | 0.823288770053476 | 0.82687165775401 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
126.043030557392 | 32.069768721969 | -0.82029826386027 | thymine | - | 35692.34765625 | 31938.943359375 | 36328.39453125 | 35998.3359375 | 24218.81640625 | 0 | 0 | 23229.556640625 | 26532.486328125 | 25414.587890625 | 24470.251953125 | 25472.451171875 | 23540.11328125 | 25201.083984375 | 21838.265625 | 22148.1875 | 25958.4140625 | 23561.08203125 | 24224.908203125 | 21683.060546875 | 34989.50537109375 | 11862.09326171875 | 25472.4443359375 | 23181.91259765625 | 23856.8662109375 | 24108.01432291667 | 23519.38940429688 | 1.025027219393385 | 0.9755838489750583 | 0.867486631016043 | 0.260828877005348 | no | no | purines/pyrimidines and conjugates | pyrimidine | yes | yes
129.079052919706 | 11.04635498046875 | -0.575746158807535 | pipecolic acid, acetylaminobutanal | + | 47761876 | 47314096 | 45709996 | 45181788 | 43667988 | 42426716 | 42538392 | 41718832 | 31590908 | 38988768 | 34375936 | 46759116 | 26069962 | 31671422 | 35174288 | 23544306 | 22458712 | 21894874 | 20244236 | 20568042 | 46491939 | 42587982 | 37928682 | 29114994.5 | 21291466 | 42336201 | 25203230.25 | 1.679792652769182 | 0.595311569169846 | 0.269679144385027 | 0.993823529411765 | no | no | ketones and aldehydes | amino ketones | no | yes
130.063016481993 | 4.8331357828776 | 0.0234759095417472 | 2-keto-3-methyl-valerate,  2-ketoisocaproate | + | 78606.4765625 | 80672.5 | 91996.5546875 | 78646.6484375 | 75931.3125 | 78637.9296875 | 59678.078125 | 50831.55859375 | 77236.046875 | 97825.203125 | 206058.703125 | 83020.9609375 | 234727.125 | 117540.7265625 | 99614.0078125 | 101085.2265625 | 154021.359375 | 94475.8125 | 98388.109375 | 121002.8203125 | 82480.544921875 | 66269.7197265625 | 116035.228515625 | 138241.771484375 | 116972.025390625 | 88261.8310546875 | 127606.8984375 | 0.6916697461925764 | 1.445776695460058 | 0.981791443850267 | 0.320427807486631 | no | no | organic acids | keto-acids | yes | yes
131.058312661421 | 13.01463831583658 | -0.496736560366906 | glutamate-semialdehyde | + | 2014455.375 | 1704382.75 | 1520776 | 1485132.5 | 1768615.625 | 1785056 | 1649942.75 | 1721387.375 | 812728.3125 | 1302694.375 | 766959.9375 | 1590347.875 | 694856.125 | 774356.125 | 766051.9375 | 538408.5 | 426322.90625 | 411525.8125 | 349416.53125 | 438123 | 1681186.65625 | 1731250.4375 | 1118182.625 | 693418.171875 | 406347.0625 | 1510206.572916667 | 549882.6171875 | 2.746416281789307 | 0.3641108620826023 | 0.0151871657754011 | 0.999946524064171 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
131.094690356813 | 9.131686706542968 | -0.470572698986615 | isoleucine,  leucine | - | 124046.671875 | 122938.4375 | 120869.7421875 | 136918.5 | 99331.1796875 | 140743.03125 | 93753.609375 | 122439.75 | 104668.265625 | 147669.671875 | 98602.8984375 | 149609.9375 | 29885.966796875 | 42455.49609375 | 34848.65625 | 30361.873046875 | 35988.421875 | 40940.515625 | 35632.88671875 | 37748.64453125 | 126193.337890625 | 114066.892578125 | 125137.693359375 | 34387.998046875 | 37577.6171875 | 121799.3079427083 | 35982.8076171875 | 3.384930637945268 | 0.29542702848618 | 0.00213903743315508 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
132.053418885195 | 14.43980163574218 | 0.664877602652196 | asparagine | + | 5992096 | 5800074.5 | 5201368.5 | 5372341.5 | 5391230.5 | 5570589 | 5355286.5 | 4973832.5 | 3299766 | 3975207 | 2908983.75 | 6157440 | 2734311.25 | 3066096.5 | 2906465.5 | 2306167.5 | 2231735 | 2051762.5 | 1844700.125 | 2023516 | 5591470.125 | 5322734.625 | 4085349.1875 | 2753260.1875 | 2037928.40625 | 4999851.3125 | 2395594.296875 | 2.087102694735163 | 0.4791331075957871 | 0.105294117647059 | 0.999358288770054 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
132.078726188262 | 9.725750885009766 | -0.579371525745972 | 2-hydroxy-3-methylpentanoic acid | - | 13417.9970703125 | 13867.8330078125 | 14268.048828125 | 14682.068359375 | 11204.4716796875 | 12804.3837890625 | 9257.9892578125 | 12968.4541015625 | 38422.22265625 | 30695.552734375 | 23041.40234375 | 21390.619140625 | 166739.09375 | 249032.640625 | 273842.71875 | 167351.390625 | 389845.09375 | 302405.0625 | 330435.1875 | 284538.21875 | 14058.98681640625 | 11558.82470703125 | 28387.44921875 | 214241.4609375 | 326805.890625 | 18001.75358072917 | 270523.67578125 | 0.06654409647784651 | 15.02762909002626 | 1 | 0 | yes | no | organic acids | hydroxy acids | no | yes
133.037578950667 | 13.81869166056315 | -0.535428303629062 | aspartic acid | + | 27031414 | 20837284 | 13843825 | 18503102 | 12612960 | 18007858 | 17495326 | 16027335 | 10108366 | 10964279 | 8243253 | 14038497 | 3520962.5 | 3440662.25 | 3655835.25 | 2971610.5 | 2608698.5 | 2664917 | 2274946.5 | 2530840.5 | 20053906.25 | 16035869.75 | 10838598.75 | 3397267.625 | 2519850.625 | 15642791.58333333 | 2958559.125 | 5.287300649546199 | 0.1891324262193844 | 2.67379679144385e-05 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
134.021590377952 | 11.8468122515762 | -0.493493734131159 | [NAME] | - | 127110.96875 | 115661.890625 | 0 | 86068.53125 | 115035.609375 | 125373.828125 | 119066.015625 | 107231.3828125 | 109942.859375 | 188335.9375 | 143073.828125 | 212530.203125 | 226927.734375 | 203415.921875 | 326541.71875 | 160844.859375 | 222461.046875 | 131456.15625 | 202739.359375 | 120715.9375 | 82210.34765625 | 116676.708984375 | 163470.70703125 | 229432.55859375 | 169343.125 | 120785.9212239583 | 199387.841796875 | 0.6057837836822977 | 1.650753993316613 | 0.99192513368984 | 0.137860962566845 | no | yes | organic acids | dicarboxylic acids | yes | no
135.035526312711 | 10.92300002154182 | -0.681873017315565 | homocysteine | + | 118581.109375 | 129930.2734375 | 138368.484375 | 112869.828125 | 122935.890625 | 129100.7421875 | 125072.8515625 | 154281.171875 | 68730.46875 | 97539.8515625 | 94014.8125 | 138463.078125 | 28321.916015625 | 30909.783203125 | 27274.1953125 | 29545.392578125 | 21976.837890625 | 0 | 0 | 0 | 124937.423828125 | 132847.6640625 | 99687.052734375 | 29012.82177734375 | 5494.20947265625 | 119157.3802083333 | 17253.515625 | 6.906266687797626 | 0.1447960302151169 | 0 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
135.054583680834 | 28.2561852349175 | -0.691772588065687 | adenine | + | 146892.75 | 197815.078125 | 148204.265625 | 129527.9921875 | 158110 | 167488.34375 | 148995.15625 | 150853.390625 | 102058.203125 | 165898.0625 | 136135.0625 | 166426.421875 | 195434.6875 | 291835.25 | 275627.75 | 0 | 196994.1875 | 203061.015625 | 211057.296875 | 0 | 155610.021484375 | 156361.72265625 | 142629.4375 | 190724.421875 | 152778.125 | 151533.7272135417 | 171751.2734375 | 0.8822859020529157 | 1.133419447905929 | 0.104465240641711 | 0.708850267379679 | no | yes | purines/pyrimidines and conjugates | purine | yes | yes
136.038559173005 | 6.254039154052734 | -0.313692768788434 | hypoxanthine | + | 1177977.125 | 1039520.8125 | 1260536.25 | 926552.8125 | 492806.3125 | 563073.625 | 634602 | 260770.71875 | 187405.9375 | 478866.15625 | 2619121.25 | 485095.03125 | 37903808 | 40620596 | 43162604 | 29621336 | 40436524 | 39090364 | 39101684 | 38093240 | 1101146.75 | 487813.1640625 | 942622.09375 | 37827086 | 39180453 | 843860.6692708334 | 38503769.5 | 0.02191631313580436 | 45.62811243859782 | 1 | 0 | yes | yes | purines/pyrimidines and conjugates | purine | yes | yes
137.047744739426 | 3.750117532830484 | -0.51531702587086 | anthranilate | + | 144727.171875 | 159848.59375 | 160541.96875 | 128428.9765625 | 136634.59375 | 122010.890625 | 0 | 122544.4296875 | 117267.3125 | 147260.21875 | 240526.75 | 222064.3125 | 449113.46875 | 446106.15625 | 449926.03125 | 327506.875 | 453095.84375 | 480795.125 | 455560.375 | 516576.84375 | 148386.677734375 | 95297.478515625 | 181779.6484375 | 418163.1328125 | 476507.046875 | 141821.2682291667 | 447335.08984375 | 0.3170358674046865 | 3.154217244207044 | 1 | 0.00120320855614973 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
141.019203844704 | 16.0419908650716 | -0.777071682583104 | phosphorylethanolamine | + | 348561.125 | 334761.5625 | 279771.34375 | 338014.625 | 351754.0625 | 395864.75 | 359056.90625 | 349498.4375 | 302373.71875 | 339110.53125 | 360215.34375 | 417686.15625 | 273889.90625 | 391788.09375 | 345913.15625 | 253690.046875 | 411015.28125 | 361391.375 | 312517.34375 | 293805.5 | 325277.1640625 | 364043.5390625 | 354846.4375 | 316320.30078125 | 344682.375 | 348055.7135416667 | 330501.337890625 | 1.05311438605084 | 0.9495644663539182 | 0.824946524064171 | 0.84216577540107 | no | yes | glycerophospholipids | precursor | yes | no
143.094734975955 | 11.2024099222819 | -0.742925830736659 | proline betaine | + | 945193 | 964248.9375 | 836143.9375 | 863486.9375 | 1005783.4375 | 1015515.375 | 1029815.3125 | 949462.8125 | 784024.25 | 1006755.125 | 717734.5 | 1285397.25 | 133439.359375 | 185760.5 | 166692.65625 | 114009.015625 | 138515.25 | 107746.3125 | 103523.890625 | 111101.78125 | 902268.203125 | 1000144.234375 | 948477.78125 | 149975.3828125 | 115221.80859375 | 950296.7395833334 | 132598.595703125 | 7.166717977247306 | 0.1395338847119102 | 0 | 1 | yes | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
145.073950569872 | 11.45620157877603 | -0.395279892224969 | N-butyrylglycine | - | 66979.046875 | 63488.140625 | 69297.078125 | 60797.875 | 48536.81640625 | 54910.15234375 | 49075.27734375 | 55259.640625 | 59767.7578125 | 60870.24609375 | 48041.96484375 | 64906.0390625 | 8303.345703125 | 9449.205078125 | 9404.58984375 | 8412.3994140625 | 18189.53125 | 15473.8837890625 | 14324.3291015625 | 15833.8369140625 | 65140.53515625 | 51945.4716796875 | 58396.501953125 | 8892.385009765625 | 15955.39526367188 | 58494.16959635416 | 12423.89013671875 | 4.708200809300053 | 0.2123953587588515 | 2.67379679144385e-05 | 1 | yes | no | amino acids, peptides and amino acid conjugates | acylglycines | no | no
145.085223320849 | 10.18465186225043 | -0.490687185368132 | guanidinobutanoic acid | + | 0 | 49437.49609375 | 56148.88671875 | 50615.69140625 | 45216.0859375 | 0 | 52121.0078125 | 45322.703125 | 33120.3359375 | 62562.28515625 | 48259.203125 | 91333.59375 | 68119.90625 | 79000.2890625 | 66289.0703125 | 51262.3671875 | 69950.9765625 | 71351.4453125 | 48981.15625 | 58018.56640625 | 39050.5185546875 | 35664.94921875 | 58818.8544921875 | 66167.908203125 | 62075.5361328125 | 44511.44075520834 | 64121.72216796875 | 0.6941710117923735 | 1.440567213283605 | 0.98590909090909 | 0.078716577540107 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
145.15799191074 | 31.45564188639317 | -0.665998788041099 | spermidine | + | 319645.0625 | 329887.53125 | 297721.9375 | 290175.59375 | 325340.90625 | 302054.53125 | 456590.875 | 290834.6875 | 149700.625 | 282042.3125 | 202402.59375 | 186350.0625 | 209235.53125 | 256843.140625 | 207270.84375 | 313454.8125 | 97773.015625 | 309552.65625 | 228978.671875 | 128202.765625 | 309357.53125 | 343705.25 | 205123.8984375 | 246701.08203125 | 191126.77734375 | 286062.2265625 | 218913.9296875 | 1.3067337787543 | 0.7652668173568552 | 0.46379679144385 | 0.934839572192513 | no | yes | amines | polyamines | yes | no
146.069217488986 | 14.06024759928385 | -0.508498819146258 | glutamine | + | 23623834 | 20363186 | 17538888 | 18849262 | 18418292 | 19715300 | 18743430 | 18416982 | 9916165 | 14894005 | 6652246 | 19994430 | 4545521 | 5137640.5 | 5353024 | 3553220.25 | 3625239 | 3602121.5 | 2943694 | 3231591.25 | 20093792.5 | 18823501 | 12864211.5 | 4647351.4375 | 3350661.4375 | 17260501.66666667 | 3999006.4375 | 4.316197519666201 | 0.2316854118569941 | 0.000401069518716578 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
146.105603980326 | 24.57519999186183 | -0.522058867669305 | lysine | + | 6417242 | 6958579.5 | 7646720 | 6392901 | 7493599.5 | 7098819 | 6769733 | 7116219 | 4973901 | 7187744 | 6662639 | 9086900 | 6975121.5 | 9173784 | 7870619 | 6120797 | 9352863 | 9686053 | 9107165 | 9113263 | 6853860.625 | 7119592.625 | 6977796 | 7535080.375 | 9314836 | 6983749.75 | 8424958.1875 | 0.8289358350005461 | 1.206365990920565 | 0.957941176470588 | 0.587807486631016 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
147.05321007625 | 13.03855407714843 | -0.355608483807581 | glutamic acid | + | 70150312 | 64627860 | 48970312 | 50460424 | 53693036 | 53843504 | 51716744 | 54331612 | 32100492 | 41101412 | 29732678 | 51146304 | 18525054 | 18638444 | 18873980 | 14678402 | 16291345 | 14690640 | 13535818 | 15077125 | 58552227 | 53396224 | 38520221.5 | 17678970 | 14898732 | 50156224.16666666 | 16288851 | 3.07917508525719 | 0.3247623055888926 | 0.00788770053475936 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
148.073621224509 | 5.117369130452468 | -0.421077401699091 | mevalonate | - | 115795.96875 | 110449.8984375 | 109036.4453125 | 102964.140625 | 72747.296875 | 68918.921875 | 77090.546875 | 80619.5390625 | 88228.5234375 | 93113.2265625 | 108985.0625 | 89843.59375 | 100431.3828125 | 91169.9609375 | 85670 | 68511.6796875 | 108786.765625 | 132192.6875 | 98354.4296875 | 115472.609375 | 109561.61328125 | 74844.076171875 | 95042.6015625 | 86445.755859375 | 113701.623046875 | 93149.43033854167 | 100073.689453125 | 0.930808395768933 | 1.074334959316636 | 0.91475935828877 | 0.69524064171123 | no | yes | organic acids | hydroxy acids | yes | yes
149.051132879275 | 9.458057607014968 | -0.560789718287089 | [NAME] | + | 14288978 | 14385391 | 13605668 | 12891374 | 13223278 | 13100460 | 11910502 | 11598902 | 5821673.5 | 7720259 | 6007381 | 9507197 | 13283674 | 14730106 | 14782850 | 10514719 | 12573089 | 11876278 | 10761911 | 11350766 | 13792852.75 | 12458285.5 | 7264127.625 | 13327837.25 | 11640511 | 11171755.29166667 | 12484174.125 | 0.8948733956934188 | 1.117476510993067 | 0.937673796791444 | 0.60572192513369 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
151.049302724922 | 10.9864499605619 | -0.227834180159497 | guanine | - | 5289.71728515625 | 0 | 12818.60546875 | 0 | 0 | 4354.00341796875 | 0 | 0 | 0 | 0 | 8625.1943359375 | 4468.72412109375 | 38295.4375 | 34840.46875 | 31759.052734375 | 37662.4375 | 25694.72265625 | 24029.53515625 | 22801.84765625 | 22160.33984375 | 4527.080688476562 | 1088.500854492188 | 3273.479614257812 | 35639.34912109375 | 23671.611328125 | 2963.020385742188 | 29655.48022460938 | 0.09991476662324786 | 10.00853060860098 | 1 | 0 | yes | yes | purines/pyrimidines and conjugates | purine | yes | no
152.033280875845 | 5.8311692047119 | 0.811279478788795 | xanthine | + | 595688.5625 | 615739.625 | 632194.625 | 532638.6875 | 458258 | 528081.6875 | 446963.25 | 386251.4375 | 208666 | 291551.09375 | 642669.5625 | 288422.0625 | 3305963.25 | 3469388.25 | 3465514.5 | 2542251.25 | 3864552.5 | 3929353.5 | 3708895.25 | 3912177 | 594065.375 | 454888.59375 | 357827.1796875 | 3195779.3125 | 3853744.5625 | 468927.0494791667 | 3524761.9375 | 0.1330379349851246 | 7.516653051716516 | 1 | 0 | yes | yes | purines/pyrimidines and conjugates | purine | yes | yes
152.068561527978 | 10.33784998575845 | -0.578895785301924 | arabitol,  xylitol | - | 48125.1015625 | 53921.09765625 | 50772.62890625 | 47825.55078125 | 45876.2265625 | 45905.89453125 | 42807.9921875 | 48807.16796875 | 37286.59765625 | 42192.28515625 | 40639.55078125 | 51644.70703125 | 79957.2109375 | 80848.3203125 | 82798.3359375 | 62490.375 | 71471.6953125 | 73208.8671875 | 66011.3125 | 70666.109375 | 50161.0947265625 | 45849.3203125 | 42940.78515625 | 76523.560546875 | 70339.49609375 | 46317.06673177084 | 73431.5283203125 | 0.6307517736759224 | 1.585409731267432 | 0.995641711229946 | 0.265160427807487 | no | no | carbohydrates | sugar alcohols | yes | yes
155.069545915781 | 21.640708618164 | -0.447325953835516 | histidine | + | 11225166 | 11472194 | 10916330 | 10533575 | 13065367 | 13021925 | 12991524 | 12301008 | 8014504 | 12428178 | 7662085.5 | 15666083 | 3320797.25 | 4155675.25 | 3817185.75 | 2696168.75 | 2648530.75 | 2636288.5 | 2237911.25 | 2220948.75 | 11036816.25 | 12844956 | 10942712.625 | 3497456.75 | 2435919.8125 | 11608161.625 | 2966688.28125 | 3.912834960911012 | 0.2555691742662137 | 0.000481283422459893 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
156.053539691753 | 16.65 | -0.304753533186189 | 4-imidazolone-5-propionic acid,  imidazolelactic acid | - | 48469.4921875 | 46920.28515625 | 44779.98046875 | 40954.48828125 | 40569 | 56555.66015625 | 38473.2109375 | 51029.45703125 | 113969.09375 | 100351.625 | 91839.28125 | 117477.1875 | 135669.015625 | 154043.5 | 141319.015625 | 100553.7109375 | 219169.40625 | 211225.5625 | 188729.515625 | 185488.359375 | 45281.0615234375 | 46656.83203125 | 105909.296875 | 132896.310546875 | 201153.2109375 | 65949.0634765625 | 167024.7607421875 | 0.3948460287176148 | 2.532632791693032 | 0.999839572192513 | 0.0108823529411765 | no | no | organic acids | hydroxy acids | no | yes
157.073973742275 | 9.599039154052734 | -0.512607119134196 | tiglylglycine,  methylcrotonylglycine | + | 189165.265625 | 204170.25 | 183049.109375 | 175447.796875 | 170462.375 | 164636.5625 | 162609.46875 | 163762.78125 | 172286.265625 | 155533.40625 | 111944.8359375 | 219050.09375 | 37329.28125 | 40604.3828125 | 50249.49609375 | 31565.275390625 | 71413.8046875 | 63773.03125 | 48550.3359375 | 64020.59765625 | 187958.10546875 | 165367.796875 | 164703.650390625 | 39937.10888671875 | 61939.4423828125 | 172676.517578125 | 50938.27563476562 | 3.389916824358939 | 0.2949924885514287 | 0.00171122994652406 | 1 | yes | no | amino acids, peptides and amino acid conjugates | acylglycines | no | no
158.044039065298 | 10.74649408976237 | -0.309946608036134 | allantoin | - | 26455 | 40312.5 | 33401.765625 | 25951.708984375 | 31554.671875 | 30965.470703125 | 28953.34375 | 33629.20703125 | 43847.34375 | 54469.265625 | 49584.98828125 | 57319.58203125 | 55153.18359375 | 60902.9921875 | 56597.61328125 | 41066.265625 | 47403.34765625 | 57097.81640625 | 42822.4453125 | 47388.7578125 | 31530.24365234375 | 31275.67333984375 | 51305.294921875 | 53430.013671875 | 48678.091796875 | 38037.07063802084 | 51054.052734375 | 0.74503528321093 | 1.342218311715696 | 0.980267379679144 | 0.419438502673797 | no | no | ketones and aldehydes | amino ketones | no | yes
159.089608014554 | 9.08183486938475 | -0.406847574336744 | valerylglycine | + | 7403672.5 | 7230679.5 | 6987449 | 6581441 | 6791938.5 | 6569139 | 6457890.5 | 6242967 | 6490730.5 | 6584816 | 5285977.5 | 8466542 | 1323458.5 | 1607019.875 | 1642821.875 | 1047229.875 | 2806669 | 2691119.5 | 2410470.25 | 2550953.25 | 7050810.5 | 6515483.75 | 6707016.5 | 1405132.53125 | 2614803 | 6757770.25 | 2009967.765625 | 3.362128669709621 | 0.29743061561245 | 0.00149732620320856 | 1 | yes | no | amino acids, peptides and amino acid conjugates | acylglycines | no | no
161.068928876353 | 5.118865814208983 | -0.751412856968029 | N-acetyl-homoserine | - | 45465.65234375 | 46791.8125 | 42683.63671875 | 40448.484375 | 33191.9375 | 31133.853515625 | 31887.09765625 | 35527.66796875 | 40920.16015625 | 38309.375 | 40572.23828125 | 47562.28515625 | 29898.7890625 | 32604.294921875 | 26215.078125 | 22474.7109375 | 24935.791015625 | 28716.6484375 | 22489.97265625 | 26188.138671875 | 43847.396484375 | 32935.13916015625 | 41841.0146484375 | 27798.21826171875 | 25582.6376953125 | 39541.18343098959 | 26690.42797851562 | 1.481474312169821 | 0.675003266533433 | 0.44524064171123 | 0.981550802139037 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | no
161.105271974405 | 11.36937840779622 | -0.488008883415879 | carnitine | + | 138119.484375 | 135306.515625 | 134979.828125 | 127146.5390625 | 177713.84375 | 138393.46875 | 132242.015625 | 129854.7578125 | 102620.90625 | 138241.90625 | 115914.3671875 | 184818.4375 | 232851.796875 | 238363.5 | 246438.84375 | 170758.328125 | 180026.078125 | 217440.5625 | 182737.53125 | 190460.84375 | 133888.091796875 | 144551.021484375 | 135398.904296875 | 222103.1171875 | 192666.25390625 | 137946.005859375 | 207384.685546875 | 0.665169684519425 | 1.503375790077512 | 0.99192513368984 | 0.324064171122995 | no | no | vitamins and cofactors | vitamin | yes | yes
164.068574998386 | 11.08237004597982 | -0.618657588596671 | rhamnose,  deoxygalactopyranose,  3, 4, 5-trihydroxy-hexanoic acid,  fucose,  1, 5-Anhydrosorbitol | + | 943513.6875 | 950622.8125 | 928715.9375 | 863468.0625 | 884306.8125 | 941839.4375 | 868458.0625 | 869388.5 | 584892.25 | 753349.6875 | 607798.8125 | 872903.125 | 1973302.375 | 2370512.75 | 2447686.25 | 1704806 | 1196168.875 | 1201288.375 | 1132511 | 1196854.75 | 921580.125 | 890998.203125 | 704735.96875 | 2124076.84375 | 1181705.75 | 839104.765625 | 1652891.296875 | 0.5076587717603896 | 1.969827087853396 | 0.99885026737968 | 0.117139037433155 | no | no | carbohydrates | monosaccharides | yes | yes
165.079015790606 | 7.42581418355305 | -0.225271728129384 | phenylalanine | + | 73815912 | 77872760 | 72711624 | 68230344 | 69308752 | 68173568 | 66894956 | 65109484 | 42090476 | 54615584 | 48822828 | 67820024 | 40372108 | 45067124 | 45198820 | 33020008 | 36198308 | 35289488 | 33747320 | 35851916 | 73157660 | 67371690 | 53337228 | 40914515 | 35271758 | 64622192.66666666 | 38093136.5 | 1.696426144029034 | 0.5894745276826416 | 0.292620320855615 | 0.992994652406417 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
166.062994841738 | 4.38066078186035 | -0.00393849295771573 | phenyllactic acid | - | 13619.255859375 | 13632.9833984375 | 10744.8056640625 | 9890.796875 | 12670.359375 | 12623.646484375 | 8104.24853515625 | 13650.0126953125 | 52384.3828125 | 30455.8828125 | 30549.34375 | 28836.095703125 | 503728.71875 | 516966.09375 | 459913.53125 | 269546.40625 | 745755.8125 | 806867.5 | 665589.4375 | 811231.375 | 11971.96044921875 | 11762.06677246094 | 35556.42626953125 | 437538.6875 | 757361.03125 | 19763.48449707031 | 597449.859375 | 0.0330797374657434 | 30.22998598569824 | 1 | 0 | yes | yes | organic acids | hydroxy acids | no | no
167.982466647973 | 16.20681660970052 | -0.549121141191933 | phosphoenolpyruvate | + | 108498.453125 | 83279.6875 | 73334.3984375 | 96562.9765625 | 75262.34375 | 93498.4296875 | 84519.9296875 | 84919.5859375 | 77972.203125 | 100914.125 | 101351.203125 | 136002.828125 | 63506.203125 | 96612.6953125 | 85436.4609375 | 67739.1015625 | 95037.15625 | 75029.5078125 | 80297.2578125 | 75038.6953125 | 90418.87890625 | 84550.072265625 | 104060.08984375 | 78323.615234375 | 81350.654296875 | 93009.68033854167 | 79837.134765625 | 1.164992714375169 | 0.8583744667762481 | 0.738983957219251 | 0.900106951871658 | no | yes | organic acids | hydroxy acids | yes | no
169.9980183291 | 15.8185649617513 | 0.0994504296460451 | dihydroxyacetone phosphate,  glyceraldehyde-3-phosphate | - | 16717.58203125 | 13734.46484375 | 7667.8154296875 | 13567.1083984375 | 8610.0654296875 | 17091.306640625 | 15166.6630859375 | 11824.4072265625 | 7038.81494140625 | 11716.6142578125 | 13697.5517578125 | 17744.6875 | 6736.572265625 | 8085.89501953125 | 8241.84375 | 10740.677734375 | 7583.42919921875 | 8085.36669921875 | 7855.3740234375 | 8299.9404296875 | 12921.74267578125 | 13173.11059570312 | 12549.41711425781 | 8451.247192382812 | 7956.027587890625 | 12881.42346191406 | 8203.637390136719 | 1.570208780485773 | 0.6368579850194392 | 0.380614973262032 | 0.979839572192513 | no | yes | carbohydrates | sugar phosphates | yes | no
172.013680009742 | 15.64687423706053 | -0.0318339978398097 | glycerol-3-phosphate | - | 571521.125 | 554065.75 | 322913.3125 | 577688.75 | 330444.84375 | 520309.46875 | 470717.53125 | 494513.5 | 133783.78125 | 194848.859375 | 201834.875 | 261004.734375 | 667470.5 | 723732.6875 | 867183.0625 | 691163.125 | 577306.6875 | 545734.3125 | 558697.0625 | 614964.3125 | 506547.234375 | 453996.3359375 | 197868.0625 | 737387.34375 | 574175.59375 | 386137.2109375 | 655781.46875 | 0.5888199489282991 | 1.698312025297517 | 0.99692513368984 | 0.113609625668449 | no | yes | carbohydrates | sugar phosphates | yes | yes
172.048349752237 | 14.3068558247884 | 0.331323976927307 | hydantoin-5-propionic acid | - | 272288.25 | 285683.84375 | 231647.703125 | 255679.234375 | 234138.640625 | 253200.65625 | 244561.34375 | 251789.984375 | 225042.640625 | 266680.34375 | 264756.75 | 325034.84375 | 64607.96484375 | 57381.54296875 | 56367.15234375 | 43534.90234375 | 66129.6328125 | 66942.765625 | 52317.66015625 | 66434.7109375 | 261324.7578125 | 245922.65625 | 270378.64453125 | 55472.890625 | 62956.1923828125 | 259208.6861979167 | 59214.54150390625 | 4.377449856313035 | 0.2284435077098206 | 0.000267379679144385 | 1 | yes | no | amino acids, peptides and amino acid conjugates | amino acids | no | no
173.105258464466 | 3.397817497253417 | -0.401232346017494 | isovalerylsarcosine,  isovalerylalanine,  caproylglycine | + | 240276.8125 | 224827.140625 | 248571.125 | 266083.0625 | 226759.5625 | 267899.8125 | 201144.609375 | 207397.65625 | 201251.125 | 291220.5 | 327591.53125 | 410035.40625 | 135243.5625 | 283614.65625 | 287521.375 | 130942.953125 | 236827.84375 | 175883.515625 | 275152.25 | 201013.546875 | 244939.53515625 | 225800.41015625 | 307524.640625 | 209330.63671875 | 222219.2890625 | 259421.5286458333 | 215774.962890625 | 1.202278175236357 | 0.83175426502557 | 0.64716577540107 | 0.913930481283422 | no | no | amino acids, peptides and amino acid conjugates | acylglycines | no | yes
174.100573852315 | 11.15438415527343 | -0.755458019424735 | N-acetylornithine | + | 136414.984375 | 136199.96875 | 161914.25 | 94363.796875 | 108999.5703125 | 111964.375 | 109621.6953125 | 103828.484375 | 100664.0625 | 131908.765625 | 144263.765625 | 146103.265625 | 263827.78125 | 269589.8125 | 288419.1875 | 205403.953125 | 294152.09375 | 316847.5625 | 276298.1875 | 278789.6875 | 132223.25 | 108603.53125 | 130734.96484375 | 256810.18359375 | 291521.8828125 | 123853.9153645833 | 274166.033203125 | 0.4517478475272028 | 2.213624271756565 | 0.999732620320856 | 0.0407486631016043 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | no
174.111750693747 | 23.57951670328767 | -0.430635263272685 | arginine | + | 8112790 | 8806004 | 9066773 | 7746490 | 10329401 | 9570089 | 9284686 | 9479377 | 6331047.5 | 9661476 | 5696875.5 | 11716358 | 3119332 | 3622638.5 | 3353701.75 | 2583914.25 | 3640065 | 4109265.25 | 3104592.75 | 3273300.5 | 8433014.25 | 9665888.25 | 8351439.25 | 3169896.625 | 3531805.875 | 8816780.583333334 | 3350851.25 | 2.631206199718156 | 0.3800538323857384 | 0.0243048128342246 | 0.999946524064171 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
175.095690867737 | 15.22716588338215 | 0.00246780689284833 | citrulline | - | 277471.625 | 299976.65625 | 272336.3125 | 270267.625 | 271411.8125 | 284216 | 257874.796875 | 271392.6875 | 278108.5625 | 373754.78125 | 281055 | 432146.03125 | 243508.34375 | 286911.5 | 258676.65625 | 207733.890625 | 329159.40625 | 335601.28125 | 287751.59375 | 327373.84375 | 280013.0546875 | 271223.82421875 | 341266.09375 | 249207.59765625 | 319971.53125 | 297500.9908854167 | 284589.564453125 | 1.045368587063628 | 0.9566003918378054 | 0.832727272727273 | 0.826497326203209 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
180.063504509465 | 12.41018742879232 | -0.699002650852491 | tagatose,  deoxyarabinohexonic acid,  myoinositol,  galactose,  allose,  glucose,  sorbose,  scyllytol,  fructose,  gulose,  mannose | - | 129793.5625 | 220966.171875 | 188673.765625 | 88433.1796875 | 140949.859375 | 87924.6875 | 76357.4453125 | 155757.53125 | 112855.8203125 | 359776.21875 | 281575.1875 | 204028.328125 | 87039.2265625 | 56431.94921875 | 52346.51953125 | 56338.234375 | 37873.59765625 | 123237.1015625 | 56087.36328125 | 73047.984375 | 156966.669921875 | 115247.380859375 | 239558.888671875 | 63038.982421875 | 72561.51171875 | 170590.9798177083 | 67800.2470703125 | 2.516081978887132 | 0.3974433299038618 | 0.0302139037433155 | 0.99951871657754 | no | no | carbohydrates | monosaccharides | yes | yes
181.073951352612 | 10.66408416748047 | -0.321015533836845 | tyrosine | + | 24048894 | 23987834 | 23736218 | 21143830 | 23614604 | 22852102 | 23378144 | 23125984 | 14958518 | 18071068 | 15504781 | 21570790 | 15354450 | 18281846 | 20554394 | 13136706 | 13587329 | 14281556 | 12392388 | 13249043 | 23229194 | 23242708.5 | 17526289.25 | 16831849 | 13377579 | 21332730.58333333 | 15104714 | 1.412322708217669 | 0.7080534740264751 | 0.500267379679144 | 0.970053475935829 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
182.078896017374 | 11.66107920328775 | 0.780788316580728 | hexitol | - | 7951655 | 7996369.5 | 8048310 | 7573270 | 6356250 | 6457084 | 6023856 | 6231078 | 5094399.5 | 5988199 | 5040186.5 | 6407889.5 | 9411375 | 10023605 | 9743554 | 8480219 | 7041085 | 7139358.5 | 6570213 | 6830002 | 7892401.125 | 6267067 | 5632668.625 | 9414688.25 | 6895164.625 | 6597378.916666667 | 8154926.4375 | 0.8090053254593405 | 1.236085806273544 | 0.963582887700535 | 0.568128342245989 | no | no | carbohydrates | sugar alcohols | yes | no
187.120928323066 | 3.118682138717767 | -0.453744995943629 | 8-amino-7-oxo-nonanoic acid | + | 906692.9375 | 874310.125 | 809968.4375 | 761936.125 | 917181.5 | 872831.4375 | 782589.3125 | 772976.875 | 895997.0625 | 942440.0625 | 612086.5625 | 1234833 | 119370.71875 | 127744.1171875 | 149370.328125 | 85493.2109375 | 207228.09375 | 201094.984375 | 205662.046875 | 183096.234375 | 838226.90625 | 836394.78125 | 921339.171875 | 120494.59375 | 199270.33984375 | 865320.2864583334 | 159882.466796875 | 5.412227518091099 | 0.1847668075034476 | 0 | 1 | yes | yes | vitamins and cofactors | precursor cofactor | no | yes
188.116209244408 | 12.14848093668618 | -0.621176990648015 | acetyl-lysine,  glycyl-leucine | + | 479593.5 | 508384.03125 | 523712.0625 | 453728.625 | 489213.6875 | 444145.75 | 551880.5625 | 518463.78125 | 750383.1875 | 641054.375 | 1222756.75 | 754854.8125 | 2213793 | 2478566.75 | 2967210.75 | 1946227.25 | 3092866.75 | 3487355.25 | 3674082 | 3353534 | 491354.5546875 | 500925.9453125 | 842262.28125 | 2401449.4375 | 3401959.5 | 611514.2604166666 | 2901704.46875 | 0.2107431225344928 | 4.745113330264562 | 1 | 0.000106951871657754 | yes | no | amino acids, peptides and amino acid conjugates | polypeptides | yes | yes
188.152597821711 | 25.28004994710284 | -0.637377903853624 | trimethyl-lysine | + | 174165.984375 | 202260 | 173657.390625 | 181296.421875 | 303333.28125 | 239632.9375 | 248571.109375 | 200386.6875 | 204234.8125 | 228011.828125 | 226109.515625 | 361695.9375 | 531683.6875 | 702772.875 | 691282.25 | 393274.71875 | 620789.4375 | 595012.0625 | 583164.0625 | 557347.1875 | 182844.94921875 | 247981.00390625 | 255013.0234375 | 579753.3828125 | 589078.1875 | 228612.9921875 | 584415.78515625 | 0.3911820967094135 | 2.556354210511945 | 0.999866310160428 | 0.014144385026738 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | no
190.059079070367 | 13.79463495890298 | -0.566287328550733 | aspartyl-glycine | + | 1836465.5 | 1515440.625 | 1218908.75 | 1352629 | 1186719.375 | 1685127.75 | 1501391.875 | 1399804.375 | 1298139.625 | 1361613.25 | 1466497.75 | 1938223.25 | 307934.5625 | 350337.5625 | 340465.78125 | 266434.625 | 412837.90625 | 350354.8125 | 321740.53125 | 378503.59375 | 1480860.96875 | 1443260.84375 | 1516118.46875 | 316293.1328125 | 365859.2109375 | 1480080.09375 | 341076.171875 | 4.33944149664149 | 0.230444401836953 | 0.000267379679144385 | 1 | yes | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
190.095360200761 | 13.61596588134765 | 0.0360252065656591 | diaminopimelic acid | - | 9312.185546875 | 11473.083984375 | 23334.70703125 | 13379.5654296875 | 14531.216796875 | 19749.125 | 9683.125 | 19373.15234375 | 10208.0888671875 | 23449.505859375 | 22412.123046875 | 24390.015625 | 29685.8359375 | 47648.6953125 | 27393.275390625 | 34766.921875 | 39977.74609375 | 57892.14453125 | 30166.56640625 | 44564.35546875 | 14374.88549804688 | 15834.15478515625 | 20114.93334960938 | 34873.68212890625 | 43150.203125 | 16774.65787760417 | 39011.94262695312 | 0.4299877613891151 | 2.325647587664839 | 0.999732620320856 | 0.0241711229946524 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
196.058334339407 | 20.49368316650384 | -0.161171584874543 | galactonic acid,  gulonic acid,  gluconic acid | - | 70384.7578125 | 68704.296875 | 58150.55859375 | 51784.25 | 45990.2578125 | 66499.828125 | 48105.66015625 | 58780.8828125 | 70040.296875 | 69841.875 | 53318.97265625 | 80186.8125 | 31480.283203125 | 34856.3203125 | 30773.595703125 | 24248.072265625 | 25864.56640625 | 22947.751953125 | 24432.318359375 | 21376.873046875 | 62255.9658203125 | 54844.1572265625 | 68346.9892578125 | 30339.56787109375 | 23655.37744140625 | 61815.7041015625 | 26997.47265625 | 2.289684848972408 | 0.4367413272830066 | 0.055427807486631 | 0.999866310160428 | no | no | fatty acyls | hydroxy fatty acids | yes | yes
199.024680895411 | 16.88831824100367 | -0.503672332113712 | O-phosphohomoserine | + | 49411.12109375 | 35570.07421875 | 43961.29296875 | 46593.98828125 | 53968.06640625 | 55172.421875 | 46464.640625 | 48698.5234375 | 35344.28515625 | 46799.87890625 | 0 | 54043.046875 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43884.119140625 | 51075.9130859375 | 34046.802734375 | 0 | 0 | 43002.2783203125 | 0 |  |  | 0 | 1 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | no
200.008635133612 | 18.36759185791 | -0.229878390572543 | erythrose 4-phosphate | - | 19095.439453125 | 18968.248046875 | 20561.037109375 | 21841.94921875 | 16623.296875 | 15911.5693359375 | 14966.189453125 | 14682.0517578125 | 16734.140625 | 19421.45703125 | 18100.01171875 | 17786.328125 | 12616.712890625 | 12608.40625 | 14055.0166015625 | 11704.921875 | 12433.59765625 | 12482.4345703125 | 12065.134765625 | 11350.544921875 | 20116.66845703125 | 15545.77685546875 | 18010.484375 | 12746.26440429688 | 12082.92797851562 | 17890.9765625 | 12414.59619140625 | 1.441124325484276 | 0.6939026580263706 | 0.497299465240642 | 0.975828877005348 | no | yes | carbohydrates | sugar phosphates | yes | no
201.057208700304 | 14.81358744303385 | -0.0566845866171633 | ovothiol | + | 29693452 | 26263926 | 21709226 | 22296402 | 21081240 | 25344760 | 25159560 | 22413454 | 16081800 | 18343710 | 19754628 | 25606884 | 15346796 | 16308999 | 15906477 | 12135519 | 14069071 | 14264636 | 13909455 | 14707999 | 24990751.5 | 23499753.5 | 19946755.5 | 14924447.75 | 14237790.25 | 22812420.16666667 | 14581119 | 1.564517796382203 | 0.6391745765451847 | 0.397700534759358 | 0.985989304812834 | no | yes | amino acids, peptides and amino acid conjugates | thiols | yes | no
202.12050912622 | 3.234759979248033 | -0.000293386758003874 | sebacic acid | - | 10170.2978515625 | 9775.548828125 | 9448.60546875 | 8448.4189453125 | 6747.41455078125 | 6511.2802734375 | 6909.52978515625 | 8484.7763671875 | 14574.8076171875 | 13778.2890625 | 12439.9501953125 | 12283.2041015625 | 30782.033203125 | 37849.71875 | 33073.69140625 | 26549.41796875 | 39345.18359375 | 37862.20703125 | 35777.3828125 | 38447.33203125 | 9460.7177734375 | 7163.250244140625 | 13269.06274414062 | 32063.71533203125 | 37858.0263671875 | 9964.343587239584 | 34960.87084960938 | 0.2850141699874423 | 3.508597484974378 | 1 | 0.000935828877005348 | yes | no | fatty acyls | dicarboxylic acids | no | yes
202.142785454003 | 19.06426656087233 | 0.941856499342556 | dimethylarginine | + | 281906.71875 | 225575.875 | 236428.328125 | 274578.96875 | 241671.734375 | 201489.890625 | 163251.890625 | 176116.484375 | 231968.1875 | 223753.734375 | 292652.34375 | 292205.40625 | 572181 | 657768 | 626189.75 | 472701.4375 | 601495 | 424705.3125 | 481160.625 | 478792.15625 | 254622.47265625 | 195632.5 | 260144.91796875 | 582210.046875 | 496538.2734375 | 236799.9635416667 | 539374.16015625 | 0.4390272672184901 | 2.277762851350031 | 0.999839572192513 | 0.035427807486631 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
204.089977854016 | 8.251654154459633 | -0.491027079325096 | tryptophan | + | 6378530.5 | 6538024.5 | 5994742 | 5865005 | 4997721.5 | 4727097 | 4660478 | 4356150 | 3013412.75 | 3636816.5 | 2721848.25 | 4814441 | 1728488.875 | 2053548 | 2108436.75 | 1474753.375 | 1238707.875 | 1173963.75 | 1021015.4375 | 1150526.25 | 6194075.5 | 4685361.625 | 3546629.625 | 1841306.75 | 1146053.328125 | 4808688.916666667 | 1493680.0390625 | 3.219356750381972 | 0.3106210580363147 | 0.00417112299465241 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
204.111013566241 | 11.98306503295898 | -0.0244746146072459 | Val-Ser | - | 120895.03125 | 149414.859375 | 146905.53125 | 138188.203125 | 98815.8671875 | 213478.765625 | 88696.28125 | 187208.96875 | 93886.6953125 | 130178.9453125 | 107146.65625 | 166756.359375 | 47784.08203125 | 72513.7421875 | 50990.640625 | 48523.578125 | 41297.8828125 | 69619.921875 | 44468.4296875 | 59635.73046875 | 138850.90625 | 147049.970703125 | 124492.1640625 | 54953.0107421875 | 53755.4912109375 | 136797.6803385417 | 54354.2509765625 | 2.516779789634645 | 0.397333133442385 | 0.0367914438502674 | 0.999919786096257 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
204.187929359128 | 3.01926414489745 | -0.629752452338121 | 3-Copene | + | 151482.671875 | 144397.46875 | 153841.859375 | 175605.96875 | 64927.546875 | 81700.71875 | 96907.03125 | 76842.1328125 | 87400.5078125 | 70244.8203125 | 120398.5859375 | 94298.8359375 | 2355167.75 | 2107440.25 | 2114360.75 | 1975323.25 | 1742912.5 | 1523814.625 | 1667797.375 | 1574597.625 | 156331.9921875 | 80094.357421875 | 93085.6875 | 2138073 | 1627280.53125 | 109837.345703125 | 1882676.765625 | 0.05834105339195698 | 17.14058869115075 | 1 | 0 | yes | no | sterol and prenol lipids | isoprenoids | no | yes
206.090263721082 | 15.42398005167642 | 0.0380894139600137 | [NAME] | - | 142441.171875 | 165459.125 | 170954.984375 | 144444.875 | 127821.96875 | 182061.71875 | 115643 | 162572.296875 | 138308.828125 | 133256.375 | 126952.78125 | 151191.71875 | 33735.19921875 | 54653.8515625 | 44510.734375 | 39085.9609375 | 59393.859375 | 68526.1171875 | 53814.16015625 | 61118.4296875 | 155825.0390625 | 147024.74609375 | 137427.42578125 | 42996.4365234375 | 60713.1416015625 | 146759.0703125 | 51854.7890625 | 2.8301931791799 | 0.3533327715423892 | 0.0103208556149733 | 1 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
210.162145768421 | 3.0976633453369 | -0.788996853719854 | tridecynoic acid,  tridecadienoic acid | + | 99830.859375 | 94640.3515625 | 103125.7265625 | 135981.65625 | 79443.5859375 | 98777.75 | 149588.8125 | 82401.1484375 | 119419.71875 | 152298.015625 | 115960.1484375 | 130083.421875 | 76330.015625 | 89262.8515625 | 79236.5234375 | 74363.265625 | 74058.7421875 | 91035.453125 | 86626.15625 | 68955.7578125 | 108394.6484375 | 102552.82421875 | 129440.326171875 | 79798.1640625 | 80169.02734375 | 113462.599609375 | 79983.595703125 | 1.418573378852758 | 0.7049335726352972 | 0.513689839572192 | 0.965080213903743 | no | no | fatty acyls | fatty acids | no | yes
212.11622720752 | 9.901495869954418 | -0.635578846718739 | prolyl-proline | + | 108681.953125 | 128103.1015625 | 107017.703125 | 84022.1484375 | 112109.9609375 | 93496.9140625 | 68683.1875 | 95992.8046875 | 63999.20703125 | 102251 | 100575.421875 | 107642.6328125 | 203927.375 | 208905.859375 | 202750.359375 | 164069.046875 | 253399.078125 | 294433.78125 | 229491.765625 | 266342.46875 | 106956.2265625 | 92570.716796875 | 93617.0654296875 | 194913.16015625 | 260916.7734375 | 97714.66959635417 | 227914.966796875 | 0.4287330093746786 | 2.332453947174567 | 0.999839572192513 | 0.0297058823529412 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
215.055894225005 | 15.01858835856118 | -0.0954412716136323 | glycerophosphoethanolamine | - | 379374.15625 | 366821 | 328471.40625 | 347968.8125 | 361758.9375 | 374716.5 | 365722.125 | 339272.71875 | 424660.375 | 469277.28125 | 600007.8125 | 574962.9375 | 70286.8046875 | 71968.375 | 66437.65625 | 57995.52734375 | 125197.078125 | 118293.0859375 | 108330.4140625 | 116491.28125 | 355658.84375 | 360367.5703125 | 517227.1015625 | 66672.0908203125 | 117077.96484375 | 411084.5052083333 | 91875.02783203125 | 4.474387816892863 | 0.223494261320966 | 5.3475935828877e-05 | 1 | yes | no | glycerophospholipids | PE breakdown product | yes | yes
216.122378099641 | 11.75380589803058 | -0.637130828890011 | N-acetyl-arginine | + | 125450.6328125 | 110713.1171875 | 95536.640625 | 89502.9453125 | 105342 | 79736.796875 | 106495.5625 | 81845.4140625 | 155267.125 | 143805.09375 | 232516.96875 | 255496.671875 | 295443.375 | 333302.15625 | 347471.03125 | 224301.421875 | 456865.125 | 406375 | 340683.09375 | 373658.90625 | 105300.833984375 | 93354.943359375 | 196771.46484375 | 300129.49609375 | 394395.53125 | 131809.0807291667 | 347262.513671875 | 0.3795661078860697 | 2.634587175260019 | 0.999866310160428 | 0.00906417112299465 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
218.090385698452 | 12.61870494169347 | -0.85142949104915 | glutamylalanine | + | 46478.8125 | 54391.36328125 | 0 | 45512.80078125 | 46999.54296875 | 0 | 52544.125 | 0 | 37725.66015625 | 55277.33203125 | 51675.51953125 | 47785.73828125 | 103416.9765625 | 122042.7890625 | 112538.4453125 | 85941.640625 | 67184.1796875 | 86171.875 | 69693.359375 | 62418.109375 | 36595.744140625 | 24885.9169921875 | 48116.0625 | 105984.962890625 | 71366.880859375 | 36532.57454427084 | 88675.921875 | 0.4119785142551791 | 2.427311049965584 | 0.999732620320856 | 0.00245989304812834 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
218.126692149246 | 11.63667170206705 | -0.163561110993743 | [NAME],  Thr-Val | - | 18499.462890625 | 33557.875 | 28049.728515625 | 21267.4375 | 15841.9384765625 | 24511.755859375 | 13866.6552734375 | 30091.001953125 | 22494.125 | 32056.6015625 | 34702.9453125 | 32845.0625 | 69574.6015625 | 97270.21875 | 59872.88671875 | 67426.1171875 | 59762.3828125 | 108836.5234375 | 56297.76171875 | 75289.9375 | 25343.6259765625 | 21077.837890625 | 30524.68359375 | 73535.9560546875 | 75046.6513671875 | 25648.7158203125 | 74291.3037109375 | 0.34524519747439 | 2.896492137516784 | 0.999973262032086 | 0.00556149732620321 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
218.126808199299 | 10.10982503255208 | -0.692817199166729 | Thr-Val | + | 182926.9375 | 191035.984375 | 175795.953125 | 176300.984375 | 280370.78125 | 272551.8125 | 208803.8125 | 228151.625 | 140645.6875 | 210353.71875 | 155139.53125 | 247799.609375 | 390881.84375 | 384121.59375 | 383367.78125 | 312643.46875 | 393937.9375 | 541613.375 | 370347.09375 | 390102.875 | 181514.96484375 | 247469.5078125 | 188484.63671875 | 367753.671875 | 424000.3203125 | 205823.0364583333 | 395876.99609375 | 0.519916636958595 | 1.923385267780223 | 0.999224598930481 | 0.0923529411764706 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
219.085689262341 | 16.56525919596353 | -0.77010247305944 | Gly-Gly-Ser,  Asn-Ser | + | 212848.15625 | 235319.75 | 185774.28125 | 192538.265625 | 219057.265625 | 221774.875 | 209234.640625 | 215330.59375 | 171058.109375 | 178704.03125 | 156463.671875 | 255755.203125 | 82757.5546875 | 87161.1171875 | 87325.7265625 | 64323.48828125 | 95031.3203125 | 103835.765625 | 107565.1953125 | 106762.390625 | 206620.11328125 | 216349.34375 | 190495.25390625 | 80391.9716796875 | 103298.66796875 | 204488.2369791667 | 91845.31982421875 | 2.226441558160321 | 0.4491472036779113 | 0.0738502673796791 | 0.999839572192513 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
219.110703175756 | 4.004670804341633 | -0.139261292973201 | pantothenate | - | 17369.71875 | 18097.998046875 | 22386.017578125 | 15702.697265625 | 11283.8984375 | 11707.166015625 | 6904.1767578125 | 11219.7529296875 | 14800.9208984375 | 21484.869140625 | 24609.953125 | 20005.740234375 | 26568.634765625 | 36593.51953125 | 25313.130859375 | 17111.90234375 | 25478.220703125 | 27738.853515625 | 22492.31640625 | 26820.00390625 | 18389.10791015625 | 10278.74853515625 | 20225.37084960938 | 26396.796875 | 25632.3486328125 | 16297.74243164062 | 26014.57275390625 | 0.6264851083973085 | 1.596207135007929 | 0.9948128342246 | 0.212299465240642 | no | yes | vitamins and cofactors | vitamin | yes | yes
220.069697150549 | 14.3568883260091 | -0.731685958184943 | aspartyl-serine | + | 1371756.125 | 1257493.75 | 1169785 | 1146896.625 | 1373748.875 | 1454091 | 1298704.125 | 1303446 | 1132131 | 1298571.5 | 1357671.375 | 1742372.25 | 495718.875 | 640348.8125 | 573031.875 | 418677.6875 | 550892.0625 | 563020.8125 | 548955.1875 | 605586.6875 | 1236482.875 | 1357497.5 | 1382686.53125 | 531944.3125 | 567113.6875 | 1325555.635416667 | 549529 | 2.412166847275879 | 0.41456502112585 | 0.0423529411764706 | 0.999919786096257 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
222.067526502969 | 19.18290028889967 | -0.445198696470504 | cystathionine | + | 24504960 | 25939992 | 25721476 | 25622356 | 25613188 | 25245124 | 25558570 | 25389524 | 12137137 | 18017472 | 11063312 | 22318510 | 1194838 | 1603176.5 | 1381061.625 | 1089379.125 | 1666343 | 1048398.5625 | 1025989.5625 | 1032862.125 | 25447196 | 25451601.5 | 15884107.75 | 1317113.8125 | 1193398.3125 | 22260968.41666667 | 1255256.0625 | 17.73420506118183 | 0.05638820553557753 | 0 | 1 | yes | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
224.214124045127 | 3.052231852213533 | -0.8528688393154 | 10-pentadecenal | + | 0 | 0 | 61196.3125 | 0 | 0 | 0 | 0 | 0 | 60878.8828125 | 0 | 0 | 65323.96875 | 2789685.5 | 2529818.75 | 2559544.25 | 2370894.5 | 1912033.375 | 1604311.375 | 1814000.875 | 1784610 | 15299.078125 | 0 | 31550.712890625 | 2562485.75 | 1778738.90625 | 15616.59700520833 | 2170612.328125 | 0.007194558329399212 | 138.9939387819941 | 1 | 0 | yes | no | fatty acyls | [NAME] | no | no
226.095465877727 | 5.1947700246175 | -0.481782949315106 | porphobilinogen | - | 296942.3125 | 310384.4375 | 311697.53125 | 267291.9375 | 286337.21875 | 319104 | 274884.03125 | 282651.9375 | 329878.9375 | 362961.9375 | 376041.40625 | 388723.9375 | 130839.2734375 | 122967.28125 | 112640.765625 | 97229.6484375 | 176915.109375 | 171498.09375 | 134145.65625 | 164491.90625 | 296579.0546875 | 290744.296875 | 364401.5546875 | 115919.2421875 | 161762.69140625 | 317241.6354166667 | 138840.966796875 | 2.284928164471749 | 0.4376505202872271 | 0.0553208556149733 | 0.999866310160428 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
226.106649975933 | 26.94653704607917 | -0.335646014159581 | carnosine | - | 6777.623046875 | 0 | 0 | 6189.61767578125 | 7952.396484375 | 4903.609375 | 7335.22802734375 | 4783.93603515625 | 4257.7041015625 | 6157.6318359375 | 4525.99462890625 | 7109.44091796875 | 8461.7158203125 | 7518.25732421875 | 7747.0546875 | 6543.17041015625 | 9890.841796875 | 11368.873046875 | 8868.728515625 | 7579.333984375 | 3241.810180664062 | 6243.79248046875 | 5512.69287109375 | 7567.549560546875 | 9426.9443359375 | 4999.431844075521 | 8497.246948242188 | 0.5883590149289171 | 1.699642522042117 | 0.995802139037433 | 0.0401604278074866 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
227.090748108888 | 12.98953740437825 | -0.626124309037143 | deoxycytidine | + | 153512.421875 | 122908.4453125 | 162093.3125 | 153621.609375 | 201738.90625 | 134804.59375 | 151300.203125 | 156122.28125 | 130869.15625 | 170292.03125 | 148170.328125 | 206941.625 | 53605.71484375 | 58097.27734375 | 57915.32421875 | 37020.5625 | 108880.5 | 89321.5546875 | 84550.375 | 88482.4140625 | 148033.947265625 | 160991.49609375 | 164068.28515625 | 51659.7197265625 | 92808.7109375 | 157697.9095052083 | 72234.21533203125 | 2.183146986235475 | 0.4580543620310042 | 0.0585026737967914 | 0.99975935828877 | no | no | purines/pyrimidines and conjugates | pyrimidine | yes | yes
227.225096446194 | 3.103561668395983 | -0.800470293146618 | 1-deoxy-tetradecasphing-13-enine | + | 252330.15625 | 299734.25 | 266328.15625 | 270526.28125 | 134356.046875 | 219358.765625 | 214460.078125 | 217296.265625 | 139957.390625 | 153559.90625 | 208613.796875 | 150932.875 | 117335.2109375 | 122721.890625 | 144038.9375 | 161680.71875 | 165588.453125 | 120752.9296875 | 163767.359375 | 175030.015625 | 272229.7109375 | 196367.7890625 | 163265.9921875 | 136444.189453125 | 156284.689453125 | 210621.1640625 | 146364.439453125 | 1.439018690943397 | 0.6949180064814978 | 0.480695187165775 | 0.96355614973262 | no | no | SL and sphingoid bases | [NAME] | no | yes
228.111177185933 | 11.14969502766927 | -0.726522263261084 | prolylhydroxyproline | + | 134025.6875 | 139987.890625 | 130073.140625 | 145511.21875 | 204898.375 | 168295.609375 | 162953.109375 | 164408.375 | 137037.703125 | 153942.296875 | 136702.421875 | 215852.96875 | 93926.21875 | 101218.078125 | 107150.5546875 | 78187.6953125 | 111467.53125 | 100523.3125 | 108704.3203125 | 93355 | 137399.484375 | 175138.8671875 | 160883.84765625 | 95120.63671875 | 103512.541015625 | 157807.3997395833 | 99316.5888671875 | 1.588932942014486 | 0.6293531800858614 | 0.375026737967914 | 0.986176470588235 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
228.147560674343 | 8.632847569783516 | -0.737044421293069 | (iso)leucyl-proline | + | 154057.984375 | 185872.25 | 147609.359375 | 146194.5625 | 211256.328125 | 165523.453125 | 169168.171875 | 187985.828125 | 103710.890625 | 123388.828125 | 92143.125 | 160194.40625 | 200438.390625 | 178741.421875 | 174176.875 | 162340.859375 | 204110.09375 | 235409.703125 | 185677.984375 | 210919.1875 | 158433.5390625 | 183483.4453125 | 119859.3125 | 178924.38671875 | 209029.2421875 | 153925.4322916667 | 193976.814453125 | 0.7935249000022275 | 1.260199900465874 | 0.968021390374332 | 0.487459893048128 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
230.019229991522 | 17.75932830810534 | -0.33105583346973 | ribose-1/5-phosphate,  ribulose 5-phosphate,  arabinose-1-phosphate,  xylulose-1/5-phosphate,  arabinose 5-phosphate | - | 20257.689453125 | 18616.150390625 | 17574.482421875 | 22062.927734375 | 19787.896484375 | 18061.9453125 | 17040.150390625 | 18561.765625 | 17967.7734375 | 21856.61328125 | 11980.55859375 | 22708.837890625 | 13745.6044921875 | 15752.474609375 | 21720.5234375 | 21105.037109375 | 11875.619140625 | 15147.904296875 | 13104.1611328125 | 12271.96875 | 19627.8125 | 18362.939453125 | 18628.44580078125 | 18080.90991210938 | 13099.91333007812 | 18873.06591796875 | 15590.41162109375 | 1.210555973546817 | 0.8260667179809065 | 0.655828877005348 | 0.923181818181818 | no | no | carbohydrates | sugar phosphates | yes | yes
232.106044801927 | 9.536346791585284 | -0.530648708692452 | N2-succinyl-ornithine | + | 1708743.75 | 1636351.625 | 1562504.875 | 1466265 | 1819507.75 | 1713454.375 | 1620094.625 | 1581428.625 | 1513798.375 | 1838393 | 1721963.25 | 2142471.5 | 616518.625 | 646913.8125 | 739828.625 | 472187.90625 | 696975.3125 | 608966.5 | 640006.3125 | 591678.125 | 1593466.3125 | 1683621.34375 | 1804156.53125 | 618862.2421875 | 634406.5625 | 1693748.0625 | 626634.40234375 | 2.70292862339669 | 0.3699690740421142 | 0.0165508021390374 | 1 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | yes
232.142371562974 | 9.453324178059884 | -0.277507766112788 | [NAME] | - | 8349.828125 | 10021.7236328125 | 9778.6982421875 | 9463.17578125 | 7181.2158203125 | 10623.2841796875 | 5866.998046875 | 11150.9853515625 | 7719.4052734375 | 13239.5224609375 | 7431.14453125 | 10896.888671875 | 12913.42578125 | 19577.08203125 | 11462.1103515625 | 11061.9072265625 | 18940.76953125 | 19162.73046875 | 14328.58984375 | 15705.2802734375 | 9403.3564453125 | 8705.620849609375 | 9821.740234375 | 13753.63134765625 | 17034.34252929688 | 9310.239176432291 | 15393.98693847656 | 0.6047971336887247 | 1.653446989572998 | 0.995828877005348 | 0.199171122994652 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
234.085325461976 | 13.93509251912433 | -0.613130631979636 | aspartyl-threonine | + | 741110.375 | 521725.59375 | 224276.640625 | 478037.71875 | 266511.84375 | 487651.65625 | 478305.1875 | 431280.53125 | 453293.875 | 277275.15625 | 493013.1875 | 597261.375 | 245143.796875 | 283933.25 | 279596.21875 | 205685.640625 | 361326.25 | 330185.5 | 308721.5 | 372613.15625 | 491287.58203125 | 415937.3046875 | 455210.8984375 | 253589.7265625 | 343211.6015625 | 454145.26171875 | 298400.6640625 | 1.521931136264594 | 0.6570599524327926 | 0.417860962566845 | 0.968101604278075 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
240.245512432918 | 3.02762166341145 | -0.819089181462266 | palmitaldehyde | + | 1626965.75 | 1511988.375 | 1497738.5 | 1592890.75 | 859275.375 | 1185132.875 | 1119205.25 | 1099536.75 | 848675.875 | 703962.875 | 1180368 | 987840.5625 | 1043080.625 | 964956.9375 | 961184.0625 | 925269.9375 | 1170365.375 | 1031638.8125 | 1018218.625 | 979289.4375 | 1557395.84375 | 1065787.5625 | 930211.828125 | 973622.890625 | 1049878.0625 | 1184465.078125 | 1011750.4765625 | 1.170708693065617 | 0.8541834582105992 | 0.759946524064171 | 0.880320855614973 | no | yes | fatty acyls | [NAME] | yes | no
242.019325174377 | 18.09797495524083 | -0.707927593712192 | inositol cyclic phosphate | + | 227628.421875 | 217864.03125 | 216258.046875 | 225775.09375 | 212671.484375 | 204615.15625 | 207143.84375 | 205869.671875 | 204097.296875 | 231075.484375 | 220891.421875 | 236543.03125 | 105370.8203125 | 136811.640625 | 126287.4921875 | 103167.390625 | 142478.921875 | 110277.140625 | 122268.796875 | 108452.453125 | 221881.3984375 | 207575.0390625 | 223151.80859375 | 117909.3359375 | 120869.328125 | 217536.08203125 | 119389.33203125 | 1.822073030564491 | 0.5488254220469927 | 0.209411764705882 | 0.997379679144385 | no | no | carbohydrates | sugar phosphates | yes | no
243.085705049713 | 14.21105374936703 | -0.700502673429421 | cytidine | + | 72141.765625 | 103056.7421875 | 56941.296875 | 58305.47265625 | 67057.5 | 66037.265625 | 56222.9453125 | 76794.5 | 53786.8125 | 72034.6796875 | 63365.3046875 | 94917.546875 | 23386.58203125 | 0 | 28267.578125 | 25332.998046875 | 26656.48046875 | 25841.814453125 | 0 | 21931.2734375 | 72611.3193359375 | 66528.052734375 | 71026.0859375 | 19246.78955078125 | 18607.39208984375 | 70055.15266927083 | 18927.0908203125 | 3.701316453455585 | 0.2701741427881397 | 0.000240641711229947 | 1 | yes | no | purines/pyrimidines and conjugates | pyrimidine | yes | yes
243.122024288586 | 20.1391248575845 | -0.486332506698986 | [NAME],  Gln-Pro | - | 90588.078125 | 99567.5546875 | 97908.796875 | 90314.390625 | 84337.4296875 | 87609.2421875 | 85695.3125 | 90520.0234375 | 70451.9296875 | 83462.546875 | 74888.9375 | 102861.7578125 | 37992.37890625 | 44229.015625 | 40005.66015625 | 33314.16015625 | 46500.140625 | 51821.26953125 | 46783.5 | 47803.921875 | 94594.705078125 | 87040.501953125 | 82916.29296875 | 38885.3037109375 | 48227.2080078125 | 88183.83333333333 | 43556.255859375 | 2.024596274253742 | 0.4939256348125979 | 0.132272727272727 | 0.999358288770054 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
244.105959964011 | 12.13155832926432 | -0.157017051166309 | Glu-Pro | - | 19849.849609375 | 16321.62109375 | 13464.724609375 | 17524.083984375 | 13296.6689453125 | 15896.9423828125 | 13335.9892578125 | 14552.8857421875 | 13057.5498046875 | 14974.107421875 | 16284.9775390625 | 20287.51171875 | 12663.365234375 | 13253.0673828125 | 10218.541015625 | 10660.1845703125 | 15255.388671875 | 14094.6162109375 | 12120.896484375 | 12892.1064453125 | 16790.06982421875 | 14270.62158203125 | 16151.03662109375 | 11698.78955078125 | 13590.751953125 | 15737.24267578125 | 12644.77075195312 | 1.244565281924978 | 0.8034934081186109 | 0.665160427807487 | 0.935213903743315 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
244.167606045442 | 3.166075846354167 | -0.601168074903311 | tridecanedioic acid,  methyl-dodecanedioic acid | - | 8355.1142578125 | 9514.5498046875 | 10125.662109375 | 13426.6083984375 | 7836.32568359375 | 6940.3310546875 | 7083.001953125 | 7347.8486328125 | 8684.3984375 | 13730.580078125 | 7974.9970703125 | 7894.888671875 | 6728.8056640625 | 7076.10595703125 | 6104.7353515625 | 6246.29052734375 | 8326.197265625 | 8106.7158203125 | 7282.14306640625 | 6468.09716796875 | 10355.48364257812 | 7301.876831054688 | 9571.216064453125 | 6538.984375 | 7545.788330078125 | 9076.192179361979 | 7042.386352539062 | 1.288794980140453 | 0.7759186025779057 | 0.637860962566845 | 0.93596256684492 | no | no | fatty acyls | dicarboxylic acids | no | yes
246.12172690495 | 7.574214172363267 | -0.63060482304904 | aspartyl-leucine,  gamma-glutamyl-valine | + | 4479771.5 | 4226167 | 4678060 | 4472675 | 5398940 | 4850380 | 4287015.5 | 4503354 | 4042170 | 4813313.5 | 3513746.5 | 5158936 | 707407.25 | 1249409.25 | 1042113.875 | 829725.4375 | 1021528.625 | 760374.75 | 882614.3125 | 801491.5 | 4464168.375 | 4759922.375 | 4382041.5 | 957163.953125 | 866502.296875 | 4535377.416666667 | 911833.125 | 4.973911664666347 | 0.2010490067814826 | 2.67379679144385e-05 | 1 | yes | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
247.024502471515 | 14.22816665649413 | 0.28782446503977 | pyridoxal phosphate | - | 7923.7265625 | 8992.412109375 | 10067.5908203125 | 11399.2587890625 | 5750.46630859375 | 7274.26953125 | 8431.0517578125 | 9447.6240234375 | 5653.6455078125 | 10511.2568359375 | 6994.5322265625 | 10101.16796875 | 4534.255859375 | 5852.07275390625 | 6522.7451171875 | 5033.7568359375 | 5386.12109375 | 8700.701171875 | 5639.32470703125 | 5155.328125 | 9595.7470703125 | 7725.852905273438 | 8315.150634765625 | 5485.707641601562 | 6220.368774414062 | 8545.583536783854 | 5853.038208007812 | 1.460025243828452 | 0.684919664387321 | 0.454893048128342 | 0.972941176470588 | no | yes | vitamins and cofactors | vitamin | yes | no
247.08060312265 | 14.83161738077798 | -0.679764507273714 | Asp-Gly-Gly,  Asn-Asp | + | 1403145.5 | 1301034.375 | 1131421.625 | 1207908.75 | 995660.6875 | 1386255.625 | 1284434.125 | 1199467.25 | 1114990.625 | 1239880.625 | 1329768.875 | 1770830.125 | 626427.9375 | 684601.3125 | 664199.6875 | 536130.8125 | 763186.3125 | 698638 | 701779.3125 | 726314.6875 | 1260877.5625 | 1216454.421875 | 1363867.5625 | 627839.9375 | 722479.578125 | 1280399.848958333 | 675159.7578125 | 1.896439819083405 | 0.5273038405633794 | 0.188823529411765 | 0.997914438502674 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
248.056337152699 | 21.20439158121733 | -0.520454214760409 | pyridoxamine-5-phosphate | + | 45733.19921875 | 42024.40625 | 39463.75390625 | 42856.9296875 | 55476.1328125 | 43726.20703125 | 39964.171875 | 43130.109375 | 35080.73046875 | 44247.234375 | 32593.611328125 | 63556.109375 | 40943.0078125 | 46640.359375 | 41329.12109375 | 34107.5078125 | 36486.8515625 | 35457.5234375 | 33994.796875 | 27542.1015625 | 42519.572265625 | 45574.1552734375 | 43869.42138671875 | 40754.9990234375 | 33370.318359375 | 43987.71630859375 | 37062.65869140625 | 1.186847297568353 | 0.8425683759392035 | 0.710026737967914 | 0.913235294117647 | no | yes | vitamins and cofactors | vitamin | yes | no
248.064648142653 | 13.99175837198893 | -0.795727854235869 | aspartyl-aspartic acid | + | 318711.78125 | 298265.3125 | 270858.84375 | 298154.8125 | 285058.03125 | 317487.15625 | 294280.5625 | 288672.71875 | 348039.78125 | 362313.71875 | 436876.09375 | 434510.28125 | 137786.890625 | 169020.46875 | 138102.109375 | 114160.0546875 | 156294.25 | 159657.203125 | 168134.953125 | 164902.84375 | 296497.6875 | 296374.6171875 | 395434.96875 | 139767.380859375 | 162247.3125 | 329435.7578125 | 151007.3466796875 | 2.181587618457331 | 0.4583817727692878 | 0.0816042780748663 | 0.999786096256684 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
250.062448970522 | 11.58763580322265 | -0.426731914551136 | [NAME] | + | 131473.71875 | 137932.78125 | 123108.9921875 | 114590.875 | 144298.40625 | 133999 | 117562.625 | 134267.3125 | 74138.3515625 | 68347.109375 | 106877.734375 | 105360.421875 | 413357.53125 | 434341.5 | 460335.875 | 331584 | 341616.875 | 295804.28125 | 304078.375 | 291858.40625 | 126776.591796875 | 132531.8359375 | 88680.904296875 | 409904.7265625 | 308339.484375 | 115996.4440104167 | 359122.10546875 | 0.3230000109823661 | 3.095975126931479 | 1 | 0.00302139037433155 | yes | yes | amino acids, peptides and amino acid conjugates | polypeptides | yes | no
252.085940174331 | 19.67765014648433 | -0.338294631086206 | deoxyinosine | - | 48804.32421875 | 48090.40234375 | 47128.8828125 | 47853.6015625 | 45167.65234375 | 50685.12109375 | 46497.92578125 | 42553.328125 | 51975.91015625 | 52414.5703125 | 46566.6953125 | 65077.44921875 | 50644.828125 | 57288.5078125 | 52738.67578125 | 39401.5234375 | 73283.1640625 | 61479.22265625 | 63518.5703125 | 62481.10546875 | 47969.302734375 | 46226.0068359375 | 54008.65625 | 50018.3837890625 | 65190.515625 | 49401.32194010416 | 57604.44970703125 | 0.8575955883851486 | 1.166050774448361 | 0.946951871657754 | 0.624117647058824 | no | no | purines/pyrimidines and conjugates | purine | yes | no
254.224805145115 | 3.040690828959133 | -0.884795308640556 | palmitoleic acid | + | 148979.0625 | 145710.625 | 129095.28125 | 128419.46875 | 67988.8359375 | 86884.8125 | 77563.3984375 | 109297.8125 | 61831.73046875 | 92283.1171875 | 88363.046875 | 78737.6953125 | 172071.625 | 194858.921875 | 239276.890625 | 222275.796875 | 183107.296875 | 202735.265625 | 150617.390625 | 168083.5625 | 138051.109375 | 85433.71484375 | 80303.8974609375 | 207120.80859375 | 176135.87890625 | 101262.9072265625 | 191628.34375 | 0.52843386967155 | 1.892384378430462 | 0.999171122994652 | 0.0913636363636364 | no | no | fatty acyls | fatty acids | yes | no
255.25637947893 | 3.066770846048983 | -0.645590435982714 | palmitic amide | + | 1574501.25 | 1153430.125 | 1632922.125 | 1678753.125 | 515184.25 | 1012726.25 | 893126.1875 | 766033.4375 | 656147.25 | 584969.1875 | 1084046.375 | 844342.9375 | 540734.8125 | 535288.9375 | 612443.5625 | 626480.25 | 667052.4375 | 613570 | 607976.3125 | 789015.4375 | 1509901.65625 | 796767.53125 | 792376.4375 | 578736.890625 | 669403.546875 | 1033015.208333333 | 624070.21875 | 1.655286820772255 | 0.6041249090193694 | 0.336631016042781 | 0.980320855614973 | no | no | fatty acyls | fatty amides | no | yes
257.101174249487 | 7.46369992574055 | 0.0485434522202884 | 5-methylcytidine | - | 14541.4365234375 | 18582.263671875 | 23690.044921875 | 10572.591796875 | 8000.072265625 | 7779.287109375 | 5137.49658203125 | 14923.962890625 | 16666.341796875 | 30391.3515625 | 21341.943359375 | 17293.921875 | 16961.36328125 | 15277.291015625 | 11985.5625 | 13112.9208984375 | 13705.7685546875 | 39227.26171875 | 16175.5517578125 | 21448.1953125 | 16846.58422851562 | 8960.204711914062 | 21423.3896484375 | 14334.28442382812 | 22639.1943359375 | 15743.39286295573 | 18486.73937988281 | 0.8516046307272346 | 1.174253830848761 | 0.910347593582888 | 0.496951871657754 | no | no | purines/pyrimidines and conjugates | pyrimidine | no | yes
257.102890422875 | 16.29948247273762 | -0.258768979914645 | [NAME] | + | 7705028.5 | 7428597 | 6243328 | 6556475 | 6871640 | 7574684 | 6751905 | 7084402.5 | 7810355 | 7344228 | 10675639 | 10747204 | 9446627 | 9932757 | 9934724 | 8049290.5 | 11757070 | 11340186 | 10442921 | 10991740 | 6983357.125 | 7070657.875 | 9144356.5 | 9340849.625 | 11132979.25 | 7732790.5 | 10236914.4375 | 0.7553829376235812 | 1.323831860891615 | 0.979465240641711 | 0.448262032085561 | no | no | glycerophospholipids | PC breakdown product | yes | no
260.029775594875 | 18.246375020345 | -0.219460127761656 | glucose-6-phosphate | - | 745832.125 | 763390.75 | 753704.8125 | 798040.4375 | 643314.3125 | 643308.8125 | 561596.125 | 605443.1875 | 728615.625 | 806844.875 | 687138.625 | 714669.5625 | 382887.875 | 491921.71875 | 456175.125 | 366173.5 | 458535.84375 | 401764.1875 | 407838.84375 | 390345.125 | 765242.03125 | 613415.609375 | 734317.171875 | 424289.5546875 | 414621 | 704324.9375 | 419455.27734375 | 1.679141914628469 | 0.5955422774502429 | 0.305294117647059 | 0.993208556149733 | no | yes | carbohydrates | sugar phosphates | yes | yes
261.09630460145 | 14.16592997233072 | -0.840192719768736 | Asp-Gln,  [NAME],  Ala-Asp-Gly | + | 1382259.875 | 1207149 | 1067759.875 | 1185702.625 | 1271565.25 | 1327529.625 | 1245497.5 | 1202622.5 | 1176111.625 | 1314635.25 | 1330531 | 1710450 | 413877 | 488778.78125 | 481288.6875 | 315169.4375 | 447298.25 | 434566.78125 | 406504 | 436747.8125 | 1210717.84375 | 1261803.71875 | 1382931.96875 | 424778.4765625 | 431279.2109375 | 1285151.177083333 | 428028.84375 | 3.002487322639301 | 0.3330571931011392 | 0.00647058823529412 | 1 | yes | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
261.132646592408 | 18.97192515055333 | -0.673434168766484 | aspartyl-lysine,  glutamyl-ornithine | + | 1403927.75 | 1397491.125 | 1344889.375 | 1354817.125 | 1431055.625 | 1519582.25 | 1378685.375 | 1458817.625 | 917170.125 | 1121397.875 | 1142699.5 | 1510200.375 | 483105.03125 | 527319 | 435860.21875 | 428361.5 | 633587.75 | 617469.0625 | 510167.875 | 544492.875 | 1375281.34375 | 1447035.21875 | 1172866.96875 | 468661.4375 | 576429.390625 | 1331727.84375 | 522545.4140625 | 2.548539912342846 | 0.3923815338958967 | 0.0299197860962567 | 0.999946524064171 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
267.096769708495 | 8.323515853881833 | 0.0146025069102021 | adenosine | + | 262735.3125 | 316245.78125 | 451869.90625 | 238463.078125 | 795881.5625 | 536204.3125 | 540385 | 454439.625 | 851529.125 | 719322.0625 | 1339689.25 | 1023361.75 | 3062843.5 | 1716789 | 3129914 | 4406868.5 | 1829318.625 | 2346243.5 | 2094313.375 | 1574011.375 | 317328.51953125 | 581727.625 | 983475.546875 | 3079103.75 | 1960971.71875 | 627510.5638020834 | 2520037.734375 | 0.2490083998514862 | 4.015928782307829 | 1 | 0.000374331550802139 | yes | yes | purines/pyrimidines and conjugates | purine | yes | no
271.251321149131 | 3.852871653238917 | -0.707237873696787 | sphingosine (C16) | + | 331230.53125 | 331730.90625 | 457756.375 | 358321.3125 | 335818.34375 | 344467.96875 | 315869.5625 | 362584.90625 | 453833.34375 | 422593 | 477151.25 | 546736.4375 | 1617821.125 | 1451537.25 | 1381848.125 | 1459176.5 | 1352774.375 | 1394718.5 | 1626321.375 | 957415.8125 | 369759.78125 | 339685.1953125 | 475078.5078125 | 1477595.75 | 1332807.515625 | 394841.1614583333 | 1405201.6328125 | 0.2809854132236253 | 3.558903604736731 | 1 | 0.000935828877005348 | yes | no | SL and sphingoid bases | [NAME] | yes | yes
272.235262871952 | 3.077171656290683 | -0.393490925193144 | hydroxy-hexadecanoic acid | - | 18746.044921875 | 28591.451171875 | 32529.1171875 | 26227.837890625 | 21637.39453125 | 13998.4130859375 | 10654.2919921875 | 15599.908203125 | 14261.77734375 | 29026.94921875 | 14698.6416015625 | 17362.89453125 | 20835.572265625 | 25688.310546875 | 18006.439453125 | 21251.8125 | 17939.125 | 20319.78515625 | 17723.037109375 | 20493.822265625 | 26523.61279296875 | 15472.501953125 | 18837.56567382812 | 21445.53369140625 | 19118.9423828125 | 20277.89347330729 | 20282.23803710938 | 0.9997857946547056 | 1.000214251239055 | 0.886149732620321 | 0.71903743315508 | no | no | fatty acyls | hydroxy fatty acids | no | yes
273.266919371092 | 3.899646644592283 | -0.512307982856919 | sphinganine (C16) | + | 1126683.25 | 1147808.625 | 1385940.625 | 1354013.25 | 845629.625 | 1031163.375 | 767766.125 | 1056123.5 | 963091.8125 | 1087528.625 | 816984.5625 | 1352105 | 4512618 | 4262817.5 | 4704756 | 4036263.75 | 2905439.5 | 2438968 | 3453115.5 | 2093568 | 1253611.4375 | 925170.65625 | 1054927.5 | 4379113.8125 | 2722772.75 | 1077903.197916667 | 3550943.28125 | 0.3035540453738884 | 3.294306286606384 | 1 | 0.00245989304812834 | yes | no | SL and sphingoid bases | [NAME] | yes | yes
275.148204680647 | 11.64523249308267 | -0.300061697218388 | glutamyl-lysine | - | 28567.8125 | 32657.44140625 | 35230.20703125 | 33850.46875 | 23403.158203125 | 42383.08984375 | 19563.4609375 | 41698.6953125 | 38543.05078125 | 38482.68359375 | 43662.515625 | 53622.69921875 | 50632.16796875 | 78687.3046875 | 67894.9375 | 51417.98046875 | 65215.921875 | 59284.4296875 | 52872.8046875 | 63966.640625 | 32576.482421875 | 31762.10107421875 | 43577.7373046875 | 62158.09765625 | 60334.94921875 | 35972.10693359375 | 61246.5234375 | 0.5873330421816034 | 1.702611513708776 | 0.997058823529412 | 0.176737967914438 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | no
276.024822581515 | 30.348433227539 | -0.686281848245409 | 6-phosphogluconic acid | - | 82560.4375 | 89702.8125 | 94182.40625 | 91077.1796875 | 87854.7734375 | 88148.8125 | 75525.7265625 | 84341.7890625 | 94122.4140625 | 132241.34375 | 86540.0390625 | 95252.6640625 | 53425.8984375 | 75101.0859375 | 70808.8671875 | 56810.515625 | 66112.390625 | 56407.91015625 | 63533.203125 | 52979.65625 | 89380.708984375 | 83967.775390625 | 102039.115234375 | 64036.591796875 | 59758.2900390625 | 91795.86653645833 | 61897.44091796875 | 1.48303169202283 | 0.6742944236316469 | 0.444572192513369 | 0.980026737967914 | no | yes | carbohydrates | sugar phosphates | yes | no
280.105995615789 | 7.516714248657217 | -0.264116406166891 | aspartyl-phenylalanine | + | 2816889.75 | 2653279.75 | 2618027.5 | 2372373 | 2745879.5 | 2776634 | 2576454.5 | 2380619.25 | 1688153.625 | 2066776 | 1498834.5 | 2552343.25 | 461597.59375 | 521950.8125 | 527704.9375 | 363260.75 | 471520.90625 | 436470.59375 | 392331 | 461788.75 | 2615142.5 | 2619896.8125 | 1951526.84375 | 468628.5234375 | 440527.8125 | 2395522.052083333 | 454578.16796875 | 5.269769251760489 | 0.1897616294424897 | 0 | 1 | yes | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
281.27198471698 | 3.048990008036284 | -0.406894892345072 | oleamide | + | 11902679 | 7065490 | 11467724 | 11460541 | 3233906.75 | 6835907.5 | 6317958.5 | 3470641.25 | 4381963.5 | 3266902 | 8767687 | 5728917 | 2479661.25 | 2589241.5 | 3970087 | 3377017.75 | 2752885 | 2700519 | 2319850.25 | 6097878.5 | 10474108.5 | 4964603.5 | 5536367.375 | 3104001.875 | 3467783.1875 | 6991693.125 | 3285892.53125 | 2.127791173480729 | 0.4699709315760337 | 0.0911229946524064 | 0.99524064171123 | no | no | fatty acyls | fatty amides | no | yes
283.091611308776 | 9.481976318359367 | -0.0705269134283972 | guanosine | + | 0 | 35978.2265625 | 40085.640625 | 37727.28515625 | 43175.3515625 | 34859.4609375 | 34398.3359375 | 26235.353515625 | 32928.16796875 | 37564.7734375 | 45530.09375 | 59850.14453125 | 134538.921875 | 92674.046875 | 104158.46875 | 114036.6640625 | 65602.4609375 | 79129.0546875 | 62981.71484375 | 58359.84765625 | 28447.7880859375 | 34667.12548828125 | 43968.294921875 | 111352.025390625 | 66518.26953125 | 35694.40283203125 | 88935.1474609375 | 0.4013531640874504 | 2.491571238197866 | 0.999839572192513 | 0.0116844919786096 | no | yes | purines/pyrimidines and conjugates | purine | yes | yes
283.28761560828 | 3.0430200322469 | -0.355793160970873 | octadecanamide | + | 1138237.25 | 1013865 | 1171572.125 | 1310533.25 | 577161.5625 | 757088.0625 | 756571.6875 | 655322.5 | 610180.875 | 579401.125 | 788552.125 | 657502.25 | 389289.8125 | 499000.46875 | 586929.6875 | 526554.375 | 636366.3125 | 583688 | 618177.5 | 579062.3125 | 1158551.90625 | 686535.953125 | 658909.09375 | 500443.5859375 | 604323.53125 | 834665.6510416666 | 552383.55859375 | 1.511025514891403 | 0.661802193374524 | 0.423770053475936 | 0.97542780748663 | no | no | fatty acyls | fatty amides | no | yes
285.132512771866 | 9.413505808512365 | -0.147422659052601 | glycylprolylhydroxyproline | - | 15979.884765625 | 20493.5859375 | 18770.8203125 | 19815.701171875 | 16555.55859375 | 18089.412109375 | 12883.6962890625 | 18076.330078125 | 19761.46875 | 21079.767578125 | 17782.134765625 | 22779.265625 | 7698.8984375 | 8706.705078125 | 7318.63525390625 | 7209.71240234375 | 8669.4833984375 | 7128.0927734375 | 6941.11376953125 | 10085.1279296875 | 18764.998046875 | 16401.24926757812 | 20350.6591796875 | 7733.48779296875 | 8205.954467773438 | 18505.63549804688 | 7969.721130371094 | 2.321992852111903 | 0.4306645470895736 | 0.0559358288770054 | 0.999893048128342 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | no
285.303258392189 | 3.599621709187816 | -0.327761487291498 | 1-deoxy-sphinganine | + | 2118045.75 | 2135124.75 | 2243774 | 2475731.75 | 1966071.5 | 2159990 | 1540369.375 | 1794797 | 1506002.875 | 1737503.625 | 1597943.875 | 1774337.125 | 3622142.75 | 4508231.5 | 3377989.5 | 3757305.75 | 3254517.75 | 2616300 | 3204502.25 | 3091103.5 | 2243169.0625 | 1865306.96875 | 1653946.875 | 3816417.375 | 3041605.875 | 1920807.635416667 | 3429011.625 | 0.560163640569946 | 1.785192625109578 | 0.998422459893048 | 0.153422459893048 | no | no | SL and sphingoid bases | [NAME] | no | no
286.214496549523 | 3.136108347574867 | -0.299518233597706 | hydroxy-oxo-hexadecanoic acid,  hexadecanedioic acid | - | 15165.607421875 | 18998.76171875 | 20981.919921875 | 28280.43359375 | 11378.6806640625 | 32297.01953125 | 30051.61328125 | 10656.68359375 | 12383.1240234375 | 17467.525390625 | 8991.0595703125 | 9688.099609375 | 8776.4140625 | 7956.845703125 | 6838.908203125 | 7620.3349609375 | 8689.62890625 | 6925.48486328125 | 9145.8369140625 | 7164.51220703125 | 20856.6806640625 | 21095.99926757812 | 12132.4521484375 | 7798.125732421875 | 7981.36572265625 | 18028.37736002604 | 7889.745727539062 | 2.285039085239238 | 0.4376292757790192 | 0.0952139037433155 | 0.99836898395722 | no | no | fatty acyls | dicarboxylic acids | no | no
287.282514410468 | 3.63183334350585 | -0.227613839675651 | heptadecasphinganine | + | 107151.296875 | 59217.87890625 | 83810.2734375 | 67774.9375 | 76523.25 | 72889.6484375 | 38423.94921875 | 100537.6875 | 93184.203125 | 137467.734375 | 90844.375 | 143599 | 124678.515625 | 119946.7734375 | 92008.28125 | 79208.984375 | 110608.28125 | 63532.1640625 | 120723.5546875 | 63994.5546875 | 79488.5966796875 | 72093.6337890625 | 116273.828125 | 103960.638671875 | 89714.638671875 | 89285.35286458333 | 96837.638671875 | 0.9220108429855269 | 1.084585943438517 | 0.89451871657754 | 0.657032085561497 | no | no | SL and sphingoid bases | [NAME] | no | yes
289.127464548274 | 10.25320999145507 | -0.27389067347856 | ophthalmic acid | + | 187649.890625 | 235829.28125 | 185171.8125 | 191904.796875 | 190620.609375 | 215719.453125 | 202511.359375 | 193529.265625 | 185160.609375 | 178663.375 | 165227.765625 | 238934.796875 | 96053.65625 | 110723.8984375 | 113240.8125 | 72968.03125 | 102733.125 | 96198.0703125 | 89930.5859375 | 89303.4453125 | 200138.9453125 | 200595.171875 | 191996.63671875 | 98246.599609375 | 94541.306640625 | 197576.91796875 | 96393.953125 | 2.049681661177852 | 0.4878806396820415 | 0.120614973262032 | 0.999545454545455 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
289.138747480057 | 19.4093248494465 | -0.445228306966524 | Asp-Arg | + | 622364.3125 | 640336.625 | 608561.5 | 738154.1875 | 598114 | 632544.1875 | 584904.3125 | 585617.5625 | 484686.90625 | 475574.0625 | 460671.5 | 691673.5625 | 440881.875 | 455601.46875 | 392710.03125 | 391219.15625 | 546956.8125 | 479494.40625 | 477461.96875 | 527195.25 | 652354.15625 | 600295.015625 | 528151.5078125 | 420103.1328125 | 507777.109375 | 593600.2265625 | 463940.12109375 | 1.279475948669999 | 0.7815699865554244 | 0.635855614973262 | 0.94211229946524 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | no
290.040432185913 | 17.74709991455067 | -0.513621114393975 | sedoheptulose-7-phosphate | - | 146347.890625 | 151937.75 | 146387.21875 | 150746.859375 | 127106.0390625 | 129820.8671875 | 112713.859375 | 119240.25 | 157332.8125 | 159778.4375 | 146022.4375 | 149264.828125 | 136705.28125 | 181210.546875 | 203318.328125 | 180396.15625 | 170259.375 | 154933.8125 | 159362.734375 | 142510.109375 | 148854.9296875 | 122220.25390625 | 153099.62890625 | 175407.578125 | 156766.5078125 | 141391.6041666667 | 166087.04296875 | 0.8513102626149477 | 1.174659867165616 | 0.951363636363636 | 0.624358288770054 | no | yes | carbohydrates | sugar phosphates | yes | no
290.111644786427 | 5.178659210205067 | -0.840514115338357 | N-Succinyl-L, L-2, 6-diaminopimelate | - | 131820.765625 | 126870.25 | 110194.984375 | 105489.078125 | 72371.421875 | 81038.5 | 69712.421875 | 71377.234375 | 62912.66015625 | 77858.8828125 | 87177.1953125 | 64862.08984375 | 75759.0625 | 75673.625 | 63708.26953125 | 62245.296875 | 76037.078125 | 65893.140625 | 53884.9375 | 67205.0703125 | 118593.76953125 | 73624.89453125 | 73202.70703125 | 69346.5634765625 | 65755.056640625 | 88473.79036458333 | 67550.81005859375 | 1.309736926734719 | 0.7635121065824123 | 0.614919786096257 | 0.943181818181818 | no | no | amino acids, peptides and amino acid conjugates | amino acids | no | no
290.122766274335 | 20.24511678059883 | -0.454780979412483 | argininosuccinic acid | + | 541811.3125 | 550050.1875 | 487248.46875 | 519288.9375 | 434779.46875 | 443247.75 | 464350.40625 | 403472.625 | 313750.6875 | 391100.15625 | 355015.90625 | 529987.75 | 452665.9375 | 515062.96875 | 504274.84375 | 380775.3125 | 311265.53125 | 279844.90625 | 283309.53125 | 274178.46875 | 524599.7265625 | 436462.5625 | 397463.625 | 463194.765625 | 287149.609375 | 452841.9713541667 | 375172.1875 | 1.20702436492355 | 0.8284836901890852 | 0.647486631016043 | 0.929598930481283 | no | yes | amino acids, peptides and amino acid conjugates | amino acids | yes | yes
291.106783731151 | 13.89883682250977 | -0.459674662476613 | Thr-Asp-Gly,  Ala-Asp-Ser | - | 64266.10546875 | 62093.94921875 | 55620.71484375 | 59966.15625 | 47970.3359375 | 54681.0234375 | 55066.41015625 | 50670.75390625 | 54541.359375 | 54553.42578125 | 55485.75390625 | 73321.2265625 | 22660.947265625 | 22905.294921875 | 20911.939453125 | 17773.1875 | 24296.5625 | 21042.3359375 | 22863.69140625 | 22632.787109375 | 60486.7314453125 | 52097.130859375 | 59475.44140625 | 21062.84228515625 | 22708.84423828125 | 57353.10123697916 | 21885.84326171875 | 2.620557067467323 | 0.3815982534455795 | 0.0225935828877005 | 0.999973262032086 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
291.143167648075 | 13.50258748372395 | -0.454157571638333 | Val-Ser-Ser,  [NAME] | - | 14800.400390625 | 25828.005859375 | 28620.6171875 | 22911.361328125 | 15402.330078125 | 23746.44140625 | 11681.7119140625 | 17704.984375 | 32753.525390625 | 34456.109375 | 31291.53515625 | 32833.22265625 | 21074.525390625 | 41587.13671875 | 24419.705078125 | 29621.6328125 | 32583.38671875 | 42841.6953125 | 34343.69140625 | 41002.1171875 | 23040.09619140625 | 17133.86694335938 | 32833.59814453125 | 29175.75 | 37692.72265625 | 24335.85375976562 | 33434.236328125 | 0.7278722780126495 | 1.373867408071037 | 0.978181818181818 | 0.354304812834225 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
295.251320623221 | 3.118999989827467 | -0.647967586913583 | sphinga-4E, 8E, 10E-trienine | + | 517953.4375 | 474774.09375 | 509402.125 | 545005.1875 | 270002.46875 | 375809.125 | 368586.09375 | 331241.03125 | 290347.6875 | 242185.125 | 364993.34375 | 352111.6875 | 1688169 | 1443374.125 | 1763561.625 | 1527779.25 | 1124560.75 | 1076662.375 | 993996.6875 | 1141033 | 511783.7109375 | 336409.6796875 | 312409.4609375 | 1605721 | 1084063.203125 | 386867.6171875 | 1344892.1015625 | 0.2876569925111732 | 3.476362563865567 | 1 | 0.00112299465240642 | yes | no | SL and sphingoid bases | [NAME] | no | yes
296.235310021148 | 3.05253664652505 | -0.557416538470434 | epoxy/oxo - octadecenoic acid,  hydroxy-octadecadienoic acid | + | 189402.1875 | 123025.59375 | 110679.15625 | 103446.5078125 | 87101.6640625 | 94045.984375 | 110131.0078125 | 83623.1796875 | 99065.5 | 80538.8515625 | 107760.5625 | 103704.2734375 | 115764.90625 | 102759.40625 | 107171.0546875 | 142309.453125 | 121139.5390625 | 91242.171875 | 121205.4140625 | 91912.2421875 | 131638.361328125 | 93725.458984375 | 97767.296875 | 117001.205078125 | 106374.841796875 | 107710.3723958333 | 111688.0234375 | 0.9643860557359354 | 1.036929136472102 | 0.893368983957219 | 0.732914438502674 | no | no | fatty acyls | epoxy/oxo/hydroxy fatty acids | no | yes
298.250897631082 | 3.054378344217933 | -0.44407015137122 | epoxy/oxo-octadecanoic acid, hydroxy-octadecenoic acid | - | 58009.1484375 | 338237.28125 | 900076.1875 | 1034908.8125 | 122166.0625 | 780938.8125 | 2210581.5 | 280309.96875 | 285328.78125 | 359529.53125 | 75246.203125 | 149077.765625 | 50005.84375 | 152419.453125 | 71081.984375 | 198880.65625 | 61585.25390625 | 53250.328125 | 86699.6171875 | 104587.3515625 | 582807.857421875 | 848499.0859375 | 217295.5703125 | 118096.984375 | 76530.6376953125 | 549534.1712239584 | 97313.81103515625 | 5.64703165335319 | 0.1770841853535925 | 0.0013903743315508 | 0.998743315508021 | yes | no | fatty acyls | epoxy/oxo/hydroxy fatty acids | no | yes
298.287407581342 | 3.025235837300616 | -0.761399877123523 | nonadecanoic acid, methyl-octadecanoic acid, dimethyl-heptadecanoic acid, pristanic acid | + | 1342316.25 | 1283137.875 | 1313516 | 1306304.125 | 699238.75 | 934952.5625 | 954266.9375 | 981100.75 | 749630.25 | 575958.625 | 979979.375 | 872828.5625 | 808182.1875 | 724851.375 | 807325.5 | 708920 | 940602.125 | 794548.5625 | 843905.4375 | 782827.6875 | 1311318.5625 | 892389.75 | 794599.203125 | 762319.765625 | 840470.953125 | 999435.8385416666 | 801395.359375 | 1.247119573191834 | 0.8018477309602599 | 0.685534759358289 | 0.916310160427807 | no | no | fatty acyls | fatty acids | yes | no
299.28254696714 | 3.54808334350585 | -0.392701037885302 | dehydrosphinganine | + | 192808.796875 | 253981.578125 | 309363.625 | 304407.875 | 202886.46875 | 236456.625 | 156743.625 | 157872.484375 | 187865.28125 | 227418.078125 | 208941.6875 | 252895.78125 | 848346.8125 | 1098180.25 | 693471.375 | 843146.875 | 748249.8125 | 559755.625 | 890482.0625 | 660854.1875 | 265140.46875 | 188489.80078125 | 219280.20703125 | 870786.328125 | 714835.421875 | 224303.4921875 | 792810.875 | 0.2829218156064017 | 3.534545393244581 | 1 | 0.0010427807486631 | yes | yes | SL and sphingoid bases | [NAME] | yes | yes
300.266547643076 | 3.044321683247884 | -0.259376180897034 | hydroxy-octadecanoic acid,  hydroxy-methyl-heptadecanoic acid | - | 237456.328125 | 245545.125 | 247655.71875 | 340811.78125 | 341670.3125 | 85516.3359375 | 97154.734375 | 64204.67578125 | 112459.0234375 | 186115.96875 | 74569.0546875 | 166675.09375 | 55801.52734375 | 112847.8359375 | 50074.72265625 | 45847.9921875 | 69606.59375 | 173033.34375 | 97390.328125 | 83036.4765625 | 267867.23828125 | 147136.5146484375 | 134954.78515625 | 66143.01953125 | 105766.685546875 | 183319.5126953125 | 85954.8525390625 | 2.132741867156392 | 0.4688799968714972 | 0.0836363636363636 | 0.99120320855615 | no | no | fatty acyls | hydroxy fatty acids | no | yes
301.056410301132 | 15.60255243937173 | -0.473900621273303 | N-acetyl-D-glucosamine-1/6-phosphate | - | 145141.640625 | 144332.546875 | 90727.609375 | 154693.078125 | 68365.390625 | 98675.234375 | 91846.5859375 | 99640.828125 | 51528.86328125 | 63833.6640625 | 65838.546875 | 104516.8203125 | 35530.93359375 | 36126.71875 | 45875 | 38986.7734375 | 37290.8828125 | 33030 | 36861.8125 | 43935.28125 | 133723.71875 | 89632.009765625 | 71429.4736328125 | 39129.8564453125 | 37779.494140625 | 98261.73404947917 | 38454.67529296875 | 2.555261052157313 | 0.3913494471164645 | 0.0379144385026738 | 0.999893048128342 | no | no | carbohydrates | sugar phosphates | yes | no
301.298207686079 | 3.560002517700183 | -0.425436429211641 | sphinganine (C18) | + | 890834.75 | 877441.875 | 1158455.875 | 1073973.375 | 612092.9375 | 699355.25 | 481542 | 663777.1875 | 503710.84375 | 542310.4375 | 395808.15625 | 698380.25 | 7356547 | 9331323 | 5624223 | 7016146.5 | 4456450 | 3714627.25 | 5676359 | 4421341.5 | 1000176.46875 | 614191.84375 | 535052.421875 | 7332059.875 | 4567194.4375 | 716473.578125 | 5949627.15625 | 0.1204232734772892 | 8.30404265823742 | 1 | 0 | yes | yes | SL and sphingoid bases | [NAME] | yes | yes
302.224750735529 | 3.040664990743 | -0.56423977699647 | eicosapentaenoic acid | + | 248206.953125 | 293395.5 | 213588.796875 | 238790.71875 | 161056.46875 | 209809.515625 | 217990.21875 | 205181.6875 | 166093.984375 | 139474.421875 | 218540.703125 | 210761.03125 | 239173.65625 | 215662.59375 | 244557.203125 | 224497.78125 | 237817.09375 | 254090.515625 | 279160.125 | 205321.703125 | 248495.4921875 | 198509.47265625 | 183717.53515625 | 230972.80859375 | 244097.359375 | 210240.8333333333 | 237535.083984375 | 0.8850938135402471 | 1.129823736989128 | 0.940748663101604 | 0.647780748663102 | no | yes | fatty acyls | fatty acids | yes | no
303.143204031616 | 8.6043133799235 | -0.556200659995458 | Leu-Asp-Gly,  Thr-Pro-Ser,  Val-Ala-Asp | + | 420967.96875 | 386181.40625 | 387812.09375 | 400845.75 | 469307.96875 | 441234.34375 | 405004.1875 | 429810.78125 | 429434.8125 | 506825.4375 | 415426.875 | 552648.25 | 178727.84375 | 248992.765625 | 257752.40625 | 176466.09375 | 266946.4375 | 199080.921875 | 219169.71875 | 182997.0625 | 398951.8046875 | 436339.3203125 | 476083.84375 | 215484.77734375 | 217048.53515625 | 437124.9895833333 | 216266.65625 | 2.02123155350414 | 0.4947478670943634 | 0.125909090909091 | 0.999304812834225 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
304.240449677393 | 3.022855822245267 | -0.721156151390955 | eicosatetraenoic acid | + | 356410.3125 | 322969.5625 | 482733.78125 | 315252.09375 | 245233.375 | 276903.5 | 276997.1875 | 239987.375 | 235117.6875 | 203552.375 | 327826.4375 | 259173.453125 | 326834.78125 | 301422.96875 | 328774.84375 | 372718.1875 | 326651.09375 | 318598.65625 | 341098.375 | 336926.3125 | 369341.4375 | 259780.359375 | 256417.48828125 | 332437.6953125 | 330818.609375 | 295179.76171875 | 331628.15234375 | 0.8900925920570841 | 1.12347862337435 | 0.94283422459893 | 0.632620320855615 | no | yes | fatty acyls | fatty acids | yes | no
305.158860271242 | 12.54967071533202 | -0.572763324085629 | [NAME],  Thr-Val-Ser | - | 103579.1953125 | 106751.546875 | 101377.8125 | 101432.7421875 | 66658.78125 | 125166.4375 | 74410.53125 | 111024.171875 | 76715.8359375 | 115450.7890625 | 108309.5703125 | 159758.953125 | 73642.046875 | 83997.7421875 | 74294.4375 | 59120.21484375 | 80144.59375 | 83579.0546875 | 84046.03125 | 77168.2421875 | 103285.32421875 | 94314.98046875 | 115058.787109375 | 72763.6103515625 | 81234.48046875 | 104219.697265625 | 76999.04541015625 | 1.35351934183691 | 0.7388147099862379 | 0.582085561497326 | 0.951256684491979 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
307.083868273474 | 12.25291920979817 | -0.202839658016513 | glutathione | + | 11375823 | 12001675 | 11786212 | 10775292 | 12167063 | 11436742 | 11033845 | 10706494 | 8502770 | 8114798 | 9473024 | 14090725 | 21874750 | 23372112 | 24726134 | 18907664 | 16471180 | 16098796 | 16591721 | 15128562 | 11484750.5 | 11336036 | 10045329.25 | 22220165 | 16072564.75 | 10955371.91666667 | 19146364.875 | 0.5721906998111915 | 1.747669090619569 | 0.99764705882353 | 0.189090909090909 | no | yes | amino acids, peptides and amino acid conjugates | thiols | yes | no
312.022480120671 | 16.93472233525016 | 0.0646290536200993 | glutamyl[NAME] | + | 0 | 49630.8125 | 0 | 28144.5859375 | 38295.86328125 | 30962.58984375 | 40268.078125 | 28744.837890625 | 31507.865234375 | 34481.71484375 | 30273.755859375 | 34940.89453125 | 40658.06640625 | 57708.109375 | 56834.3671875 | 37750.09765625 | 52833.765625 | 41408.98828125 | 51250.83203125 | 40283.15234375 | 19443.849609375 | 34567.84228515625 | 32801.0576171875 | 48237.66015625 | 46444.1845703125 | 28937.58317057292 | 47340.92236328125 | 0.6112593867207285 | 1.635966697157452 | 0.994385026737968 | 0.0611497326203209 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | no
313.334587976703 | 3.830762519836417 | -0.392447550251101 | 2-amino-14, 16-dimethyloctadecan-3-ol | + | 256632.34375 | 252246.546875 | 300191.4375 | 312632 | 182214.953125 | 186239.390625 | 140774.09375 | 189110.671875 | 181458.59375 | 176146.4375 | 154158.234375 | 254440.875 | 714677.25 | 908797.125 | 817531.9375 | 814912.375 | 526638 | 495723.125 | 549759.75 | 543283.9375 | 280425.58203125 | 174584.77734375 | 191551.03515625 | 813979.671875 | 528851.203125 | 215520.46484375 | 671415.4375 | 0.3209942053853208 | 3.115321034532702 | 1 | 0.0031283422459893 | yes | no | SL and sphingoid bases | [NAME] | no | no
314.245834712881 | 3.119255841573067 | -0.33002544963326 | octadecanedioic acid,  dihydroxy-octadecenoic acid,  hydroxy-epoxy-octadecanoic acid | - | 19003.185546875 | 31751.9296875 | 41094.56640625 | 52760.25 | 20070.80078125 | 50276.2265625 | 47859.57421875 | 19818.48828125 | 22025.796875 | 30495.603515625 | 16210.2041015625 | 20502.341796875 | 13472.7333984375 | 11932.9453125 | 8584.8720703125 | 11322.4384765625 | 11385.0546875 | 13842.0947265625 | 14742.1552734375 | 14477.865234375 | 36152.48291015625 | 34506.2724609375 | 22308.48657226562 | 11328.24731445312 | 13611.79248046875 | 30989.08064778646 | 12470.01989746094 | 2.48508670415965 | 0.4024004467635495 | 0.0503475935828877 | 0.999652406417112 | no | no | fatty acyls | dicarboxylic acids | no | yes
317.158915012273 | 8.322061716715483 | -0.723690518615002 | [NAME],  [NAME] | + | 43995.45703125 | 49594.4375 | 65976.734375 | 61223.2890625 | 60120.19140625 | 53504.5859375 | 51924.625 | 61933.85546875 | 47688.75 | 67381.359375 | 59991.328125 | 75117.9453125 | 55805.44140625 | 62825.078125 | 66506.5703125 | 53609.75390625 | 60277.8515625 | 63460.47265625 | 56536.29296875 | 50104.8984375 | 55197.4794921875 | 56870.814453125 | 62544.845703125 | 59686.7109375 | 57594.87890625 | 58204.3798828125 | 58640.794921875 | 0.992557825322049 | 1.007497975924512 | 0.875427807486631 | 0.790053475935829 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
317.195202955694 | 7.178525797526033 | -0.416026941772764 | Leu-Val-Ser,  Thr-Val-Val | + | 89810.9921875 | 103041.3125 | 97135.296875 | 101102.4765625 | 139339.15625 | 119932.765625 | 95886.109375 | 107399.8828125 | 141900.625 | 150515.1875 | 170430.5625 | 173850.03125 | 237569.0625 | 315781 | 306410.90625 | 203976.375 | 409274.8125 | 320973.125 | 351155.875 | 336269.15625 | 97772.51953125 | 115639.478515625 | 159174.1015625 | 265934.3359375 | 354418.2421875 | 124195.3665364583 | 310176.2890625 | 0.4004025159751433 | 2.497486804159041 | 0.999866310160428 | 0.0190641711229947 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
317.293021184047 | 4.100564168294267 | -0.0852809550115848 | 4-hydroxysphinganine | + | 55430.9375 | 53049.48046875 | 68580.3203125 | 47064.44140625 | 39190.4375 | 45611.46484375 | 38548.80078125 | 50232.09375 | 66035.875 | 76096.2265625 | 84876.640625 | 40932.8984375 | 294013.09375 | 306379.03125 | 300784.75 | 257461 | 187641.125 | 176971.296875 | 283601.75 | 152923.8125 | 56031.294921875 | 43395.69921875 | 66985.41015625 | 289659.46875 | 200284.49609375 | 55470.80143229166 | 244971.982421875 | 0.2264373292157281 | 4.416232974764044 | 1 | 0.000213903743315508 | yes | no | SL and sphingoid bases | [NAME] | no | no
319.101771867508 | 13.48910252888997 | -0.635331874973113 | Ala-Asp-Asp | + | 487670.5 | 458555.125 | 152408.4375 | 342975.71875 | 201315.703125 | 391283.90625 | 395255.84375 | 347554.125 | 481776.78125 | 338955.90625 | 613355.6875 | 709153.375 | 218647.734375 | 113368.359375 | 214122.40625 | 175743.515625 | 183926.09375 | 209718.6875 | 150698.65625 | 234734.765625 | 360402.4453125 | 333852.39453125 | 535810.4375 | 180470.50390625 | 194769.55078125 | 410021.7591145833 | 187620.02734375 | 2.185383750975356 | 0.4575855382624178 | 0.0825401069518717 | 0.997727272727273 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
319.174538295444 | 10.53894088745117 | -0.63521280325654 | [NAME],  [NAME] | + | 273280.84375 | 253940.390625 | 262971.21875 | 249459.75 | 308757.71875 | 295579.875 | 285326.4375 | 275499.96875 | 265119 | 268346.53125 | 311340.71875 | 355935.40625 | 239730.859375 | 289397.40625 | 286110.625 | 196426.265625 | 282410.4375 | 274650.0625 | 280459.75 | 278370.03125 | 259913.05078125 | 291291 | 300185.4140625 | 252916.2890625 | 278972.5703125 | 283796.48828125 | 265944.4296875 | 1.067127025802824 | 0.9370955620280328 | 0.812994652406417 | 0.853502673796791 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
323.052121280721 | 17.82647539105317 | -0.605438807439371 | CMP | + | 42262.80859375 | 53810.48046875 | 38950.84375 | 0 | 44699.91796875 | 46485.22265625 | 46575.4609375 | 36128.265625 | 23835.0078125 | 35883.06640625 | 31685.5625 | 37443.125 | 105627.2578125 | 113932.8515625 | 97006.0859375 | 88210.1875 | 80850.390625 | 68874.7109375 | 85388.828125 | 68993.5625 | 33756.033203125 | 43472.216796875 | 32211.6904296875 | 101194.095703125 | 76026.873046875 | 36479.98014322916 | 88610.484375 | 0.4116892081172439 | 2.429016792966826 | 0.999866310160428 | 0.0100534759358289 | no | yes | purines/pyrimidines and conjugates | pyrimidine | yes | yes
324.036033212871 | 15.17760833740233 | -0.537885559658468 | UMP | - | 102526.234375 | 106329.140625 | 181441.109375 | 108507.203125 | 302074.65625 | 200106.265625 | 152244.609375 | 187878.59375 | 170084.015625 | 253631.34375 | 272613.5625 | 403972.59375 | 119072.375 | 124603.625 | 117276.921875 | 106560.3359375 | 99627.140625 | 88467.46875 | 96167.828125 | 88032.03125 | 124700.921875 | 210576.03125 | 275075.37890625 | 116878.314453125 | 93073.6171875 | 203450.77734375 | 104975.9658203125 | 1.938070069219434 | 0.5159772166559252 | 0.17879679144385 | 0.992245989304813 | no | yes | purines/pyrimidines and conjugates | pyrimidine | yes | yes
327.314136989457 | 3.464171317771616 | -0.875395188072472 | N, N-dimethylsphing-4-enine | + | 34403.9140625 | 74444.8046875 | 62487.0703125 | 77693.1015625 | 50699.08984375 | 57411.18359375 | 53705.67578125 | 0 | 64936.43359375 | 0 | 74685.2421875 | 55866.20703125 | 202379.421875 | 265252.6875 | 181897.390625 | 211900.59375 | 189944.390625 | 148272.234375 | 175691.375 | 179995.375 | 62257.22265625 | 40453.9873046875 | 48871.970703125 | 215357.5234375 | 173475.84375 | 50527.72688802084 | 194416.68359375 | 0.2598939862260112 | 3.847722736956182 | 1 | 0.000133689839572193 | yes | no | SL and sphingoid bases | [NAME] | no | no
328.225114242561 | 3.16214349534775 | -0.542909680299507 | trihydroxy-octadecadienoic acid,  hydroperoxy-epoxy-octadecenoic acid | - | 6227.86181640625 | 9316.8994140625 | 0 | 8585.9677734375 | 5200.44580078125 | 5192.33837890625 | 5059.3017578125 | 5927.2861328125 | 7905.109375 | 11745.9228515625 | 6613.55908203125 | 8495.130859375 | 7269.25927734375 | 8977.7353515625 | 6310.09765625 | 0 | 5859.16015625 | 6487.39599609375 | 6660.1787109375 | 7603.97802734375 | 6032.682250976562 | 5344.843017578125 | 8689.930541992188 | 5639.273071289062 | 6652.67822265625 | 6689.151936848958 | 6145.975646972656 | 1.088379180308639 | 0.9187974357580262 | 0.377727272727273 | 0.655775401069519 | no | no | fatty acyls | hydroxy fatty acids | no | no
328.240375639471 | 3.011741676330566 | -0.442867079105946 | docosahexaenoic acid | - | 22968.046875 | 28977.08203125 | 38342.046875 | 34893.78515625 | 30310.5078125 | 22754.427734375 | 21723.734375 | 27875.732421875 | 22296.765625 | 40088.41796875 | 25297.7109375 | 37425.93359375 | 47092.578125 | 48631.60546875 | 35583.15234375 | 38138.40234375 | 33928.984375 | 33188.6796875 | 35138.02734375 | 36166.53125 | 31295.240234375 | 25666.1005859375 | 31277.20703125 | 42361.4345703125 | 34605.5556640625 | 29412.84928385417 | 38483.4951171875 | 0.7642977643867331 | 1.308390586229691 | 0.976470588235294 | 0.48168449197861 | no | yes | fatty acyls | fatty acids | yes | no
329.329585983859 | 3.691625022888183 | -0.626583633097125 | 2S-dimethylaminooctadecane-1, 3R-diol | + | 313622.71875 | 353784.0625 | 389744.0625 | 378899.4375 | 98778.984375 | 90980.1796875 | 72858.921875 | 101395.3203125 | 102846.4921875 | 83601.1640625 | 70293.0078125 | 130462.828125 | 2798482 | 3666131 | 2877135.5 | 2825025 | 1490716.75 | 1472603.75 | 1982427.125 | 1778824.25 | 359012.5703125 | 91003.3515625 | 96800.873046875 | 3041693.375 | 1681142.96875 | 182272.2649739583 | 2361418.171875 | 0.07718762697130917 | 12.95544427569593 | 1 | 0 | yes | no | SL and sphingoid bases | [NAME] | no | no
330.240731259841 | 3.221418317159016 | -0.324177508984018 | trihydroxy-octadecenoic acid | - | 10313.404296875 | 11648.212890625 | 15153.21875 | 11204.828125 | 7231.46337890625 | 6921.54248046875 | 6663.1787109375 | 8049.5302734375 | 14196.892578125 | 14195.716796875 | 10945.3515625 | 12339.8603515625 | 17051.55859375 | 15426.4833984375 | 13621.83203125 | 12984.322265625 | 12181.501953125 | 15978.6103515625 | 11154.669921875 | 11491.59765625 | 12079.916015625 | 7216.4287109375 | 12919.45532226562 | 14771.04907226562 | 12701.59497070312 | 10738.60001627604 | 13736.32202148438 | 0.7817667640202575 | 1.279153893493082 | 0.973877005347594 | 0.466069518716578 | no | no | fatty acyls | hydroxy fatty acids | no | yes
330.255846593168 | 3.0086758550008 | 0.102174697724229 | docosapentaenoic acid | - | 9631.4853515625 | 11790.255859375 | 15308.7802734375 | 18718.64453125 | 10888.4443359375 | 9409.158203125 | 7123.328125 | 11403.4384765625 | 10864.6005859375 | 18524.79296875 | 10585.4375 | 14440.3544921875 | 24272.431640625 | 23576.44921875 | 19896.390625 | 19644.2578125 | 20265.248046875 | 16211.0810546875 | 16980.27734375 | 17993.197265625 | 13862.29150390625 | 9706.09228515625 | 13603.79638671875 | 21847.38232421875 | 17862.45092773438 | 12390.72672526042 | 19854.91662597656 | 0.6240633974281914 | 1.602401301087469 | 0.99596256684492 | 0.211524064171123 | no | yes | fatty acyls | fatty acids | yes | no
331.138113813084 | 12.34892745971678 | -0.494560423851547 | Thr-Asp-Pro | - | 35144.17578125 | 40962.0625 | 38741.40625 | 35960.60546875 | 36758.6640625 | 35589.03125 | 30739.07421875 | 33454.4375 | 38823.0859375 | 45244.75390625 | 46461.609375 | 50442.84375 | 21065.068359375 | 24823.462890625 | 20919.90625 | 16486.943359375 | 22988.88671875 | 24525.806640625 | 22725.748046875 | 21491.46484375 | 37702.0625 | 34135.3017578125 | 45243.0732421875 | 20823.84521484375 | 22932.9765625 | 39026.8125 | 21878.41088867188 | 1.783804715003646 | 0.5605994824371546 | 0.242272727272727 | 0.995561497326203 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | no
333.153838076215 | 9.732880859375 | -0.714284870790734 | Leu-Asp-Ser,  Thr-Val-Asp | + | 174351.3125 | 188947.59375 | 187358.96875 | 187310.921875 | 208895.171875 | 191131.921875 | 203207.59375 | 176309.578125 | 158540.1875 | 184734.109375 | 172899.328125 | 199006.796875 | 101749.078125 | 121091.03125 | 134071.484375 | 92590.09375 | 132922.765625 | 108679.734375 | 106052.8203125 | 109698.4453125 | 184492.19921875 | 194886.06640625 | 178795.10546875 | 112375.421875 | 114338.44140625 | 186057.7903645833 | 113356.931640625 | 1.641344624203852 | 0.6092565724794442 | 0.329705882352941 | 0.991497326203209 | no | no | amino acids, peptides and amino acid conjugates | polypeptides | no | yes
334.066684548511 | 17.46685811360667 | -0.558519792930386 | [NAME] | - | 340586.6875 | 332343.90625 | 277868.78125 | 301204.6875 | 255896 | 299377.3125 | 279085.21875 | 271931.875 | 319111.65625 | 285743.8125 | 300058.40625 | 349153.53125 | 291822.15625 | 285911.34375 | 265452.625 | 225906.71875 | 254219.3125 | 273064.03125 | 224862.171875 | 257601.546875 | 313001.015625 | 276572.6015625 | 313516.8515625 | 267273.2109375 | 252436.765625 | 301030.15625 | 259854.98828125 | 1.158454406594591 | 0.863219125679373 | 0.743903743315508 | 0.907620320855615 | no | no | glycerophospholipids | PI breakdown product | no | yes
335.133117873779 | 15.62916819254557 | -0.755540103501226 | aspartylglycosamine | + | 621969.6875 | 485150.5 | 402140.0625 | 421610.90625 | 498673.125 | 383528.15625 | 304835.78125 | 319074.46875 | 582323.8125 | 516407.0625 | 566730.0625 | 661478.5 | 440433.625 | 434019.6875 | 346508.53125 | 314490.78125 | 361260.8125 | 341004.125 | 256152.171875 | 322002.3125 | 482717.7890625 | 376527.8828125 | 581734.859375 | 383863.15625 | 320104.85546875 | 480326.84375 | 351984.005859375 | 1.364626902797114 | 0.7328010300473135 | 0.540802139037433 | 0.957486631016043 | no | no | carbohydrates | sugar amino acids | yes | yes
339.996330916086 | 30.52830830891917 | -0.829353538656524 | hexose diphosphate,  myoinositol diphosphate | - | 22463.42578125 | 21658.21484375 | 28527.818359375 | 23266.150390625 | 16834.810546875 | 21969.689453125 | 12710.0380859375 | 24260.09765625 | 13250.4189453125 | 24778.626953125 | 17398.78125 | 24045.458984375 | 19225.0859375 | 23538.05078125 | 20219.453125 | 28497.982421875 | 15263.4833984375 | 20550.125 | 18255.3203125 | 21261.458984375 | 23978.90234375 | 18943.65893554688 | 19868.32153320312 | 22870.14306640625 | 18832.59692382812 | 20930.29427083333 | 20851.36999511719 | 1.003785088257253 | 0.9962291846117937 | 0.859652406417112 | 0.775 | no | no | carbohydrates | sugar phosphates | yes | no
342.116459075865 | 13.02937840779622 | -0.682531690085222 | trehalose,  sucrose,  maltose | - | 75713.7109375 | 45205.41015625 | 32737.6640625 | 70125.328125 | 27233.25 | 17177.859375 | 21452.88671875 | 20857.693359375 | 54621.40625 | 92486.7890625 | 66790.109375 | 74202.375 | 38247.421875 | 66486.484375 | 24620.86328125 | 44746.40625 | 25403.169921875 | 73455.53125 | 21015.529296875 | 30220.923828125 | 55945.5283203125 | 21680.42236328125 | 72025.169921875 | 43525.2939453125 | 37523.78857421875 | 49883.70686848959 | 40524.54125976562 | 1.230950562740018 | 0.8123803102003244 | 0.532887700534759 | 0.821122994652406 | no | no | carbohydrates | polysaccharides | yes | yes
344.32921197247 | 2.98840914408365 | -0.484106736343277 | MAG(18:0) | + | 1978822.375 | 1791003.5 | 1795660.75 | 1789101.25 | 936357.9375 | 1266720.625 | 1358810.625 | 1211097.25 | 1010013.5625 | 971427.8125 | 1313123 | 1081573.75 | 1056099.625 | 1002553.5625 | 1216123.5 | 1021699.9375 | 1353030.875 | 1069655.125 | 1186964.125 | 1106311.5 | 1838646.96875 | 1193246.609375 | 1094034.53125 | 1074119.15625 | 1178990.40625 | 1375309.369791667 | 1126554.78125 | 1.22081002422772 | 0.8191282674244061 | 0.716363636363636 | 0.900775401069519 | no | no | glycerolipids | alkylglycerol | yes | no
346.251089763834 | 3.054271068907617 | -0.965074298841312 | (5Z, 7E)-(1S, 3R)-23, 24-dinor-9, 10-seco-5, 7, 10(19)-cholatriene-1, 3, 22-triol | - | 17172.017578125 | 16661.232421875 | 23885.806640625 | 15967.876953125 | 20675.6796875 | 13763.705078125 | 12095.5234375 | 23398.150390625 | 12702.7509765625 | 23413.322265625 | 14148.97265625 | 15749.5654296875 | 8173.35546875 | 8250.99609375 | 6376.77197265625 | 5233.19091796875 | 10038.9970703125 | 0 | 5357.201171875 | 7403.41015625 | 18421.7333984375 | 17483.2646484375 | 16503.65283203125 | 7008.57861328125 | 5699.902099609375 | 17469.55029296875 | 6354.240356445312 | 2.749274392059913 | 0.3637323371170468 | 0.00550802139037433 | 0.999946524064171 | no | no | sterol and prenol lipids | vitamin [NAME] and derivatives | no | no
347.063213366325 | 14.88803995768228 | -0.371757962494502 | AMP | + | 561752.5625 | 560786 | 748237.3125 | 611292.5625 | 892264.5625 | 965698.625 | 816435.0625 | 887986 | 670278.5 | 1067234.75 | 1122670.5 | 1410313.875 | 904751.75 | 1051587.375 | 1200067.25 | 910038.6875 | 858681.1875 | 770787.125 | 916785 | 821722.3125 | 620517.109375 | 890596.0625 | 1067624.40625 | 1016611.265625 | 841993.90625 | 859579.1927083334 | 929302.5859375 | 0.9249723456232201 | 1.081113402721493 | 0.904572192513369 | 0.693342245989305 | no | yes | purines/pyrimidines and conjugates | purine | yes | yes
348.046970439872 | 15.63123575846353 | 0.470717434753957 | IMP | - | 53533.33203125 | 48008.41796875 | 43318.53125 | 51123.21875 | 39936.60546875 | 44871.578125 | 49246.13671875 | 46486.171875 | 36280.0234375 | 48173.89453125 | 77262.6328125 | 93418.5625 | 16942.9609375 | 21087.58203125 | 26867.994140625 | 27318.201171875 | 26135.904296875 | 25501.587890625 | 26016.474609375 | 28796.044921875 | 48995.875 | 45135.123046875 | 63783.7783203125 | 23054.1845703125 | 26612.5029296875 | 52638.2587890625 | 24833.34375 | 2.11966053862813 | 0.4717736551566942 | 0.100187165775401 | 0.999251336898396 | no | yes | purines/pyrimidines and conjugates | purine | yes | no
351.313995773552 | 3.0608366648356 | -0.594515851040115 | N-(11Z, 14Z-eicosadienoyl)-ethanolamine | + | 375724.03125 | 169481.453125 | 243118.0625 | 169160.9375 | 190673.390625 | 115024.453125 | 126422.8203125 | 124938.8984375 | 473056.46875 | 388883.3125 | 380559.25 | 400646.15625 | 231437.359375 | 135249.6875 | 92783.0390625 | 133840.234375 | 143843.15625 | 333409.625 | 130827.1875 | 123579.828125 | 239371.12109375 | 139264.890625 | 410786.296875 | 148327.580078125 | 182914.94921875 | 263140.76953125 | 165621.2646484375 | 1.588810290090564 | 0.6294017644756059 | 0.27048128342246 | 0.957433155080214 | no | no | fatty acyls | fatty amides | no | yes
353.32972516781 | 3.035315771270217 | -0.535758537837033 | N-(11Z-eicosaenoyl)-ethanolamine | + | 283505.03125 | 119598.140625 | 209622.453125 | 94955.453125 | 174356.890625 | 74174.109375 | 71195.96875 | 66986.53125 | 282275.4375 | 186640.28125 | 166774.109375 | 197594.609375 | 136233.09375 | 99125.109375 | 0 | 125724.875 | 121052.0546875 | 194767.546875 | 95430.6484375 | 87318.890625 | 176920.26953125 | 96678.375 | 208321.109375 | 90270.76953125 | 124642.28515625 | 160639.91796875 | 107456.52734375 | 1.49492936296804 | 0.6689279271460659 | 0.132085561497326 | 0.929598930481283 | no | no | fatty acyls | fatty amides | no | yes
363.058250285359 | 16.8829034637985 | -0.720845494989263 | GMP | + | 0 | 59319.35546875 | 67005.078125 | 43871.75390625 | 160316.828125 | 105032.25 | 74843.6953125 | 91801.0234375 | 68085.375 | 121338.8984375 | 103789.671875 | 119940.8125 | 71153.9921875 | 78144.15625 | 71665.859375 | 67098.7578125 | 68172.0859375 | 52231.859375 | 64366.61328125 | 53008.34765625 | 42549.046875 | 107998.44921875 | 103288.689453125 | 72015.69140625 | 59444.7265625 | 84612.06184895833 | 65730.208984375 | 1.287262936727796 | 0.7768420665804188 | 0.599385026737968 | 0.697540106951872 | no | yes | purines/pyrimidines and conjugates | purine | yes | yes
394.323813102912 | 3.111878356933583 | -0.626721185639629 | ergostatetraenol, ergosta-5,7,24(28)-trienol | + | 298590.75 | 362732.0625 | 350858.90625 | 344693.5 | 273385.1875 | 356047.28125 | 477471.28125 | 351118.28125 | 259840.5 | 264782.40625 | 388617.78125 | 438161.375 | 1016249.75 | 720255.6875 | 836032.375 | 824412.25 | 595836.3125 | 488193.34375 | 565760.5 | 593214.4375 | 339218.8046875 | 364505.5078125 | 337850.515625 | 849237.515625 | 560751.1484375 | 347191.609375 | 704994.33203125 | 0.4924743272398538 | 2.030562700810517 | 0.999358288770054 | 0.083903743315508 | no | yes | sterol and prenol lipids | ergosterol and C24-methyl derivatives | yes | no
398.137462740269 | 28.23541666666667 | -0.56312554378819 | S-adenosylmethionine | + | 336363.28125 | 307896.90625 | 360010.9375 | 273858.125 | 484108.3125 | 399114.8125 | 398613.90625 | 367265.59375 | 265437.5 | 424344.65625 | 296154.53125 | 436036.21875 | 629215.5 | 877589.125 | 772524 | 430504.0625 | 564674.8125 | 504711.875 | 500769.53125 | 496070.65625 | 319532.3125 | 412275.65625 | 355493.2265625 | 677458.171875 | 516556.71875 | 362433.7317708333 | 597007.4453125 | 0.6070841069345786 | 1.647218216680746 | 0.995561497326203 | 0.225802139037433 | no | yes | purines/pyrimidines and conjugates | [NAME] donor | yes | no
403.018408201201 | 31.13189992268867 | -0.562843771718822 | CDP | - | 7767.5751953125 | 7134.14453125 | 9100.8291015625 | 8125.06884765625 | 6725.90625 | 5406.4111328125 | 6800.28857421875 | 4936.88232421875 | 7302.59814453125 | 10042.8251953125 | 6656.95263671875 | 7784.96142578125 | 7044.82763671875 | 6962.94189453125 | 7938.400390625 | 5980.142578125 | 6943.482421875 | 7201.7490234375 | 7129.94580078125 | 6491.52734375 | 8031.904418945312 | 5967.3720703125 | 7946.834350585938 | 6981.578125 | 6941.676147460938 | 7315.370279947917 | 6961.627136230469 | 1.05081328499719 | 0.9516438498421482 | 0.847860962566845 | 0.81860962566845 | no | yes | purines/pyrimidines and conjugates | pyrimidine | yes | no
404.002476249222 | 30.75644999186183 | -0.691331841286008 | UDP | - | 27584.611328125 | 27195.6953125 | 34389.51953125 | 24770.2421875 | 24958.013671875 | 19749.03515625 | 17217.826171875 | 17379.044921875 | 41535.8359375 | 66190.2734375 | 37127.5078125 | 51101.6796875 | 24537.28515625 | 24128.86328125 | 20673.373046875 | 20345.609375 | 20456.26171875 | 20987.947265625 | 19301.25390625 | 19729.5859375 | 28485.01708984375 | 19825.97998046875 | 48988.82421875 | 22421.28271484375 | 20118.76220703125 | 32433.27376302083 | 21270.0224609375 | 1.52483495598487 | 0.655808680195237 | 0.450267379679144 | 0.959251336898396 | no | yes | purines/pyrimidines and conjugates | pyrimidine | yes | no
408.375331742588 | 2.962865796005516 | 0.264464444964576 | dehydrosqualene | + | 0 | 110338.6015625 | 114911.390625 | 96688.40625 | 60868.84765625 | 85222.7578125 | 69519.9375 | 90758.3984375 | 107162 | 86456.484375 | 139746.5 | 107711.21875 | 591303.875 | 456888.28125 | 513799.3125 | 542185.9375 | 494547.3125 | 491104.90625 | 438186.3125 | 516181.78125 | 80484.599609375 | 76592.4853515625 | 110269.05078125 | 526044.3515625 | 485005.078125 | 89115.37858072917 | 505524.71484375 | 0.1762829313068766 | 5.672698953815225 | 1 | 0 | yes | no | sterol and prenol lipids | isoprenoids | no | no
410.318677714867 | 3.059641672770167 | -0.4804092358853 | (22E)-(8S)-3-hydroxy-22-methyl-9, 10-seco-1, 3, 5(10), 22-cholestatetraen-9-one, AKA calicoferol D | + | 111328.1640625 | 118039.4921875 | 122888.8984375 | 101788.90625 | 110333.6328125 | 144022.484375 | 131602.125 | 134229.3125 | 76567.6328125 | 112423.203125 | 144114.9375 | 150399.484375 | 234778.84375 | 189829.640625 | 212994.09375 | 182256.96875 | 151242.53125 | 151001.296875 | 158603.5 | 168255.296875 | 113511.365234375 | 130046.888671875 | 120876.314453125 | 204964.88671875 | 157275.65625 | 121478.189453125 | 181120.271484375 | 0.6707045459768138 | 1.490969467850558 | 0.989812834224599 | 0.347593582887701 | no | no | sterol and prenol lipids | vitamin [NAME] and derivatives | no | yes
422.082626212622 | 17.0692668151855 | -0.199610252437966 | lactose phosphate,  sucrose phosphate | - | 364477.875 | 339801.4375 | 232406.8125 | 262800.53125 | 180324.625 | 240765.15625 | 211630.46875 | 203354.171875 | 352357.5625 | 259360.6875 | 233456.015625 | 273868.90625 | 219294.25 | 237049.0625 | 214993.71875 | 155092.984375 | 225947.71875 | 249608.578125 | 178995.671875 | 221099.953125 | 299871.6640625 | 209018.60546875 | 279760.79296875 | 206607.50390625 | 218912.98046875 | 262883.6875 | 212760.2421875 | 1.235586521227624 | 0.8093322343840753 | 0.683342245989305 | 0.920508021390374 | no | no | carbohydrates | sugar phosphates | yes | yes
424.2974100589 | 3.0694086261824 | 0.689217914808311 | (5Z, 7E, 22E, 24E, 26E)-(1S, 3R)-26a, 26b-dihomo-27-nor-9, 10-seco-5, 7, 10(19), 22, 24, 26(26a)-cholestahexaene-1, 3, 26b-triol | + | 0 | 68548.078125 | 54668.23828125 | 59242.32421875 | 55483.73046875 | 48827.71484375 | 51041.05078125 | 88566.0859375 | 0 | 0 | 28333.583984375 | 75912.296875 | 163274.96875 | 151550.484375 | 125658.7265625 | 142071 | 89880.453125 | 85790.5703125 | 102139.3359375 | 92653.4296875 | 45614.66015625 | 60979.6455078125 | 26061.47021484375 | 145638.794921875 | 92615.947265625 | 44218.59195963541 | 119127.37109375 | 0.3711875075698312 | 2.694056183482605 | 0.999866310160428 | 0.00072192513368984 | no | no | sterol and prenol lipids | vitamin [NAME] and derivatives | no | yes
424.370538758641 | 2.981289978027333 | -0.0532407916249792 | 4alpha, 14alpha-dimethyl-24-methylene-cholest-7, 9(11)-dien-3beta-ol,  24-isopropenyl-22E-dehydrocholesterol | + | 102900.328125 | 138022.953125 | 134801.453125 | 143887.765625 | 96418.8671875 | 118923.4609375 | 162749.6875 | 118323.40625 | 106842.546875 | 124460.140625 | 165636 | 179852.3125 | 971660.25 | 839569.5625 | 934694.125 | 826362.9375 | 710504 | 543670.5 | 691668.875 | 630310.9375 | 129903.125 | 124103.85546875 | 144197.75 | 893071.71875 | 644038.578125 | 132734.91015625 | 768555.1484375 | 0.1727070730397224 | 5.790150816637378 | 1 | 0 | yes | no | sterol and prenol lipids | ergosterol and C24-methyl derivatives | no | no
427.029628085384 | 30.7890334065755 | -0.499572340589857 | ADP,  dGDP | - | 182895.921875 | 178439.40625 | 209738.515625 | 170239.4375 | 192742.265625 | 154257.921875 | 123197.2421875 | 142238.015625 | 190260.125 | 295611.875 | 184420.3125 | 235829.53125 | 130948.9609375 | 158416.140625 | 140136.046875 | 114073.7890625 | 129626.765625 | 131686.40625 | 123359.9609375 | 108030.34375 | 185328.3203125 | 153108.861328125 | 226530.4609375 | 135893.734375 | 123175.869140625 | 188322.5475260417 | 129534.8017578125 | 1.453837462754935 | 0.6878347997066052 | 0.477807486631016 | 0.973422459893048 | no | yes | purines/pyrimidines and conjugates | purine | yes | no
434.231128722742 | 29.83991673787433 | -0.10210062341489 | glutathionylspermidine | + | 0 | 50217.11328125 | 0 | 0 | 46062.3046875 | 53466.01171875 | 34842.51953125 | 47342.23828125 | 26500.078125 | 0 | 44999.109375 | 44041.74609375 | 80003.8671875 | 123498.234375 | 105801.265625 | 56047.6171875 | 74009.9375 | 91545.390625 | 79240.9609375 | 68097.859375 | 12554.2783203125 | 45428.2685546875 | 28885.2333984375 | 91337.74609375 | 78223.537109375 | 28955.9267578125 | 84780.6416015625 | 0.341539368077616 | 2.927920156404185 | 0.999866310160428 | 0.000213903743315508 | no | yes | amines | polyamines | yes | no
437.290687996644 | 3.501670850118 | -0.153768771173387 | GPE(16:1) | - | 13249.5546875 | 19041.421875 | 20988.03515625 | 33121.74609375 | 18210.83984375 | 10306.578125 | 18191.798828125 | 21955.642578125 | 14921.8369140625 | 25053.935546875 | 13816.9912109375 | 25571.7421875 | 70899.3203125 | 84642.6796875 | 86619.8671875 | 83255.3515625 | 73384.9375 | 71433.5234375 | 84178.7890625 | 75473.6171875 | 21600.189453125 | 17166.21484375 | 19841.12646484375 | 81354.3046875 | 76117.716796875 | 19535.84358723958 | 78736.0107421875 | 0.2481182803534151 | 4.030335848594543 | 1 | 0.000240641711229947 | yes | no | glycerophospholipids | PE | yes | no
439.270300610162 | 5.9323616027832 | -0.936527531110284 | GPC(12:0/1) | + | 110118.59375 | 108534.640625 | 112279.140625 | 103671.421875 | 133148.671875 | 145758.734375 | 129252.140625 | 127453.796875 | 115722.90625 | 129410.0703125 | 136373.3125 | 212410.03125 | 4289003.5 | 2988836 | 2762018 | 2562137.5 | 1346221.5 | 1171925.75 | 1270010.375 | 840717.3125 | 108650.94921875 | 133903.3359375 | 148479.080078125 | 3150498.75 | 1157218.734375 | 130344.455078125 | 2153858.7421875 | 0.06051671473392201 | 16.52436032584995 | 1 | 0 | yes | no | glycerophospholipids | PC | yes | no
443.024670828672 | 31.02497528076167 | -0.770732553782918 | GDP | - | 23174.310546875 | 23823.099609375 | 24729.814453125 | 20443.2109375 | 15114.59765625 | 15979.65234375 | 10972.3203125 | 15281.7236328125 | 15636.0615234375 | 29079.896484375 | 15787.6865234375 | 21848.02734375 | 15966.1171875 | 16650.0234375 | 12356.7880859375 | 15478.4697265625 | 14637.6455078125 | 16247.861328125 | 12956.92578125 | 13374.7685546875 | 23042.60888671875 | 14337.07348632812 | 20587.91796875 | 15112.849609375 | 14304.30029296875 | 19322.53344726562 | 14708.57495117188 | 1.313691741818003 | 0.761213584715172 | 0.618930481283422 | 0.94066844919786 | no | yes | purines/pyrimidines and conjugates | purine | yes | no
446.060593530194 | 19.67767496744784 | -0.477512335691773 | CDP-ethanolamine | - | 57367.66015625 | 51813.14453125 | 48805.06640625 | 47477.8515625 | 59174.83984375 | 53017.609375 | 50272.5859375 | 49140.16015625 | 41745.95703125 | 53243.03125 | 35813.80859375 | 46646.33984375 | 126597.8203125 | 148360.03125 | 126002.640625 | 89208.84375 | 96492.8125 | 88487.875 | 80503.890625 | 87859.484375 | 51365.9306640625 | 52901.298828125 | 44362.2841796875 | 122542.333984375 | 88336.015625 | 49543.17122395834 | 105439.1748046875 | 0.4698744211127476 | 2.128228213895575 | 0.99957219251337 | 0.0573529411764706 | no | yes | glycerophospholipids | precursor | yes | no
451.306360092363 | 5.713206736246733 | -0.189148896302023 | GPC(14:1) | + | 236694.03125 | 254803.296875 | 244794.65625 | 230498.75 | 209396.21875 | 181462.109375 | 197406.234375 | 179522.859375 | 151346.34375 | 187925.09375 | 171793.71875 | 195975.15625 | 330430.625 | 305352.21875 | 307584.6875 | 259424.609375 | 260333.796875 | 247369.953125 | 221967.21875 | 211527.96875 | 241697.68359375 | 191946.85546875 | 176760.078125 | 300698.03515625 | 235299.734375 | 203468.2057291667 | 267998.884765625 | 0.759212882199518 | 1.31715362508457 | 0.978689839572192 | 0.48355614973262 | no | no | glycerophospholipids | PC | yes | no
453.285482051829 | 3.644535840352367 | 0.126265379598792 | GPE(16:0/1) | - | 15375.439453125 | 19697.224609375 | 17771.01953125 | 20345.556640625 | 25956.673828125 | 19898.9921875 | 17243.779296875 | 22997.98828125 | 21478.150390625 | 24346.39453125 | 17316.287109375 | 21467.955078125 | 9806.8984375 | 7640.12548828125 | 9356.94921875 | 6254.6240234375 | 11249.8837890625 | 7882.29931640625 | 9392.8095703125 | 6799.9912109375 | 18297.31005859375 | 21524.3583984375 | 21152.19677734375 | 8264.649291992188 | 8831.245971679688 | 20324.62174479167 | 8547.947631835938 | 2.377719497145109 | 0.4205710560899571 | 0.0447058823529412 | 0.999919786096257 | no | no | glycerophospholipids | PE | yes | no
453.28576240072 | 4.960431671142567 | -0.492216487928521 | GPC(13:0/1) | + | 79118.6640625 | 64266.7265625 | 108997.5859375 | 70701.828125 | 60828.2421875 | 85412.0703125 | 58084.18359375 | 50806.453125 | 58934.1328125 | 61991.4375 | 104838.859375 | 98926.4453125 | 444991.1875 | 291912 | 297454.59375 | 258927.515625 | 225795.8125 | 193323.265625 | 250757.453125 | 156025.078125 | 80771.201171875 | 63782.7373046875 | 81172.71875 | 323321.32421875 | 206475.40234375 | 75242.21907552083 | 264898.36328125 | 0.2840418420993944 | 3.520608064674046 | 1 | 0.0013903743315508 | yes | no | glycerophospholipids | PC | yes | no
459.187086159387 | 11.27508717072315 | -0.354300630629934 | 5-methyl-THF | + | 107291.265625 | 103731.453125 | 84117.1640625 | 90006.5390625 | 138669.171875 | 136168.9375 | 123371.5 | 117900.75 | 113494.7265625 | 165253.234375 | 82208.765625 | 197503.421875 | 0 | 0 | 25544.962890625 | 0 | 0 | 0 | 0 | 0 | 96286.60546875 | 129027.58984375 | 139615.037109375 | 6386.24072265625 | 0 | 121643.0774739583 | 3193.120361328125 | 38.09536243831501 | 0.02624991432012822 | 0 | 1 | yes | yes | vitamins and cofactors | vitamins | yes | no
465.321809840811 | 3.51975167592365 | 0.247037043566311 | GPE(18:1) | - | 10397.666015625 | 11201.865234375 | 14308.859375 | 14591.4384765625 | 8416.03125 | 9638.83203125 | 6162.30029296875 | 13261.5126953125 | 7132.12109375 | 10052.490234375 | 6379.787109375 | 10496.2998046875 | 40513.78125 | 47526.8828125 | 45750.19921875 | 48104.16796875 | 40300.5625 | 40016.015625 | 41199.9296875 | 36000.0703125 | 12624.95727539062 | 9369.669067382812 | 8515.174560546875 | 45473.7578125 | 39379.14453125 | 10169.9336344401 | 42426.451171875 | 0.2397073842740322 | 4.171753002222099 | 1 | 0.000213903743315508 | yes | no | glycerophospholipids | PE | yes | no
465.322093841467 | 5.595300827026366 | -0.363294525512932 | [NAME]) | + | 652871.5625 | 657803.9375 | 706058 | 644482.9375 | 621462.25 | 560775.4375 | 599535.3125 | 538699 | 418900.75 | 453273.96875 | 468609.90625 | 546868.125 | 798527 | 733910 | 752716.375 | 593107.25 | 665325.8125 | 572886.8125 | 538747.5 | 557296.4375 | 665304.109375 | 580118 | 471913.1875 | 719565.15625 | 583564.140625 | 572445.0989583334 | 651564.6484375 | 0.878569916785846 | 1.138213340673436 | 0.93903743315508 | 0.665802139037433 | no | no | glycerophospholipids | PC | yes | no
467.301289618814 | 5.680788294474283 | -0.214569182684876 | [NAME]) | + | 618239.1875 | 650529.75 | 699192.4375 | 678440.3125 | 840791.1875 | 840354.125 | 840625.4375 | 829702.4375 | 714829.3125 | 849500.125 | 1072279.375 | 1271206.75 | 2952746.25 | 2000338.625 | 1946011.5 | 1654586.375 | 1394428.25 | 1138187.375 | 1259675.5 | 955014.5625 | 661600.421875 | 837868.296875 | 976953.890625 | 2138420.6875 | 1186826.421875 | 825474.203125 | 1662623.5546875 | 0.4964889380988908 | 2.014143565472187 | 0.99885026737968 | 0.104652406417112 | no | no | glycerophospholipids | PC | yes | yes
475.269897603662 | 3.501430829366034 | -0.017635964429381 | GPE(18:3/1) | - | 31960.138671875 | 43178.3125 | 41243.36328125 | 36273.07421875 | 40106.29296875 | 41070.453125 | 36776.60546875 | 41448.7578125 | 44855.67578125 | 40963.10546875 | 40777.71484375 | 44990.015625 | 8857.8955078125 | 7188.12353515625 | 8424.9296875 | 9888.2265625 | 9652.1083984375 | 8307.0419921875 | 11776.1513671875 | 6611.5693359375 | 38163.72216796875 | 39850.52734375 | 42896.6279296875 | 8589.793823242188 | 9086.7177734375 | 40303.62581380209 | 8838.255798339844 | 4.560133439606107 | 0.2192918284615762 | 5.3475935828877e-05 | 1 | yes | no | glycerophospholipids | PE | yes | no
477.285697460939 | 3.963414141337067 | -0.331405052043509 | GPE(18:2/1) | + | 367860.5 | 345118.90625 | 312386.125 | 373204.65625 | 353301.8125 | 336101.71875 | 366608.3125 | 323886.3125 | 470144.15625 | 371176.53125 | 533537.0625 | 489922.15625 | 222996.765625 | 208955.328125 | 176931.1875 | 184964.078125 | 227020.859375 | 188219.609375 | 180312.921875 | 198563.328125 | 349642.546875 | 344974.5390625 | 466194.9765625 | 198461.83984375 | 198529.1796875 | 386937.3541666667 | 198495.509765625 | 1.949350666035447 | 0.5129913347164886 | 0.15451871657754 | 0.998395721925134 | no | no | glycerophospholipids | PE | yes | no
477.322209563495 | 5.560466715494783 | -0.596601406948259 | GPC(16:2) | + | 71292.25 | 64638.1796875 | 82467.5703125 | 69013.1953125 | 63979.796875 | 52938.796875 | 49061.12109375 | 58798.34375 | 51230.26953125 | 55544.1328125 | 60851.4609375 | 83231.7734375 | 126333.3984375 | 138861.578125 | 141438.28125 | 114346.671875 | 111744.28125 | 105690.59375 | 78868.1640625 | 84536.2265625 | 71852.798828125 | 56194.5146484375 | 62714.4091796875 | 130244.982421875 | 95209.81640625 | 63587.24088541666 | 112727.3994140625 | 0.5640797287609944 | 1.772799037108651 | 0.998021390374332 | 0.170935828877005 | no | no | glycerophospholipids | PC | yes | no
479.301483106755 | 3.4999149831136 | -0.612884723582644 | GPE(18:1/1) | - | 30075.330078125 | 33339.02734375 | 33673.90625 | 33513.8046875 | 27724.19921875 | 29168.65234375 | 29660.70703125 | 27863.681640625 | 36698.640625 | 37969.71484375 | 36450.16015625 | 36316.8203125 | 55695.390625 | 42718.47265625 | 44416.94921875 | 52092.83203125 | 54866.8828125 | 49082.76171875 | 52558.3828125 | 43433.4921875 | 32650.51708984375 | 28604.31005859375 | 36858.833984375 | 48730.9111328125 | 49985.3798828125 | 32704.5537109375 | 49358.1455078125 | 0.6625968900262057 | 1.509213241191715 | 0.992486631016043 | 0.308850267379679 | no | no | glycerophospholipids | PE | yes | no
479.337553431208 | 5.488868357340484 | 0.044698419699572 | GPC(16:1) | + | 768562.875 | 829853.6875 | 831675.125 | 744065.9375 | 753042.9375 | 702164.25 | 651416.75 | 646886.9375 | 459622.375 | 564723.5 | 531776.5625 | 711743.875 | 923518.875 | 832781.0625 | 788966 | 672524.75 | 704566.6875 | 637952.0625 | 593263.75 | 627493.75 | 793539.40625 | 688377.71875 | 566966.578125 | 804447.671875 | 640819.0625 | 682961.234375 | 722633.3671875 | 0.9451006075641033 | 1.058088410901982 | 0.901310160427808 | 0.746256684491979 | no | no | glycerophospholipids | PC | yes | yes
481.316933834044 | 3.513652509053534 | -0.196168872249382 | GPE(18:0/1) | - | 21377.076171875 | 20854.765625 | 26576.35546875 | 27467.62109375 | 20394.9921875 | 20048.42578125 | 17399 | 22568.033203125 | 27957.912109375 | 26031.052734375 | 20117.984375 | 20502.078125 | 20311.080078125 | 22529.705078125 | 21362.83203125 | 23941.72265625 | 22275.369140625 | 25163.138671875 | 24424.91796875 | 21604.494140625 | 24068.95458984375 | 20102.61279296875 | 23652.2568359375 | 22036.3349609375 | 23366.97998046875 | 22607.94140625 | 22701.65747070312 | 0.995871840433939 | 1.00414527190995 | 0.876577540106952 | 0.777754010695187 | no | no | glycerophospholipids | PE | yes | yes
481.353386092772 | 6.055294719495267 | -0.347405529274248 | GPC(16:0) | - | 12131.7236328125 | 12847.7509765625 | 11788.1220703125 | 11843.9248046875 | 10921.34765625 | 7883.84033203125 | 8372.2099609375 | 5006.22509765625 | 0 | 7540.75439453125 | 6339.5693359375 | 6897.837890625 | 10242.6767578125 | 7886.9619140625 | 9891.7021484375 | 6391.6435546875 | 4884.830078125 | 5950.43798828125 | 7080.32177734375 | 7283.85791015625 | 12152.88037109375 | 8045.90576171875 | 5194.540405273438 | 8603.24609375 | 6299.861938476562 | 8464.442179361979 | 7451.554016113281 | 1.135929788747209 | 0.8803360999123695 | 0.747566844919786 | 0.583743315508021 | no | no | glycerophospholipids | PC | yes | yes
486.444199395107 | 2.917054883171517 | -0.884161520425331 | 30,32-dihydroxy-2b-methyl-bishomohopane | + | 463268.375 | 482581.5 | 527985.875 | 545760.4375 | 30606.576171875 | 67101.9765625 | 55260.51953125 | 67345.890625 | 0 | 0 | 43882.43359375 | 0 | 2677180.25 | 2128128 | 2861324.5 | 2708890.75 | 2140488.75 | 2157409 | 1846935.875 | 2053812.125 | 504899.046875 | 55078.74072265625 | 10970.6083984375 | 2593880.875 | 2049661.4375 | 190316.1319986979 | 2321771.15625 | 0.08197023702632532 | 12.19954993760532 | 1 | 0 | yes | no | sterol and prenol lipids | hopanoids | no | no
488.107353117217 | 25.61900008764017 | -0.236653215365204 | CDP-choline | + | 0 | 0 | 0 | 0 | 0 | 33712.01953125 | 0 | 21976.685546875 | 22793.478515625 | 34588.33203125 | 0 | 30945.654296875 | 678862.9375 | 805477.6875 | 740121.0625 | 526045.3125 | 591534.125 | 579131.3125 | 551727 | 548029.5 | 0 | 13922.17626953125 | 22081.8662109375 | 687626.75 | 567605.484375 | 12001.34749348958 | 627616.1171875 | 0.01912211488014446 | 52.29547078175723 | 1 | 0 | yes | no | glycerophospholipids | precursor | yes | no
488.220202113606 | 3.11425168355305 | -0.641826630563003 | Euchrenone a12 | + | 787401.9375 | 872329.6875 | 820930.5625 | 1188747 | 552346.6875 | 670926.1875 | 731146.5625 | 735220.4375 | 522732.34375 | 532548.0625 | 860173.5 | 756044.4375 | 683248.25 | 442990.09375 | 463729.59375 | 294092.1875 | 407700.09375 | 307042.5 | 396131.4375 | 367510.6875 | 917352.296875 | 672409.96875 | 667874.5859375 | 471015.03125 | 369596.1796875 | 752545.6171875 | 420305.60546875 | 1.790472473828219 | 0.5585117976496421 | 0.198636363636364 | 0.995534759358289 | no | no | vitamins and cofactors | flavonoids | no | no
493.317057566827 | 5.48606168111165 | -0.442215117274937 | GPC(16:1/1) | + | 78507.6796875 | 79785.296875 | 74839.6953125 | 59905.3203125 | 99955.3125 | 98591.609375 | 85275.3046875 | 99119.78125 | 92237.7265625 | 87714.3203125 | 127992.5546875 | 107947.1640625 | 227889.65625 | 164004.484375 | 177183.65625 | 164571.59375 | 160679.25 | 124179.984375 | 131180.375 | 105370.6796875 | 73259.498046875 | 95735.501953125 | 103972.94140625 | 183412.34765625 | 130352.572265625 | 90989.31380208333 | 156882.4599609375 | 0.5799839817959188 | 1.724185548889648 | 0.99639037433155 | 0.195133689839572 | no | no | glycerophospholipids | PC | yes | yes
495.332607982186 | 5.516992467244466 | -0.239239802810331 | GPC(16:0/1) | + | 1154523.75 | 1214133.5 | 1210252.5 | 1118585.875 | 1445882 | 1274837.625 | 1352721.75 | 1315457.125 | 1367316 | 1379324.5 | 1646265.375 | 1768961.625 | 3433766.5 | 3079398.75 | 3049136.25 | 2896463.75 | 2261849.5 | 2064419.375 | 2415006.25 | 2001028.875 | 1174373.90625 | 1347224.625 | 1540466.875 | 3114691.3125 | 2185576 | 1354021.802083333 | 2650133.65625 | 0.5109258542074082 | 1.957231155489842 | 0.999304812834225 | 0.100828877005348 | no | no | glycerophospholipids | PC | yes | yes
503.301281348286 | 6.134597473144516 | -0.182788968411077 | GPE(20:3/1) | - | 13891.5478515625 | 13263.2470703125 | 18397.693359375 | 19956.05078125 | 17322.8125 | 16101.4208984375 | 18585.916015625 | 18556.54296875 | 17295.837890625 | 17103.556640625 | 22120.822265625 | 23129.87109375 | 21390.306640625 | 13237.1826171875 | 13567.7431640625 | 12906.1396484375 | 10662.2568359375 | 8873.4208984375 | 12199.7314453125 | 9267.0537109375 | 16377.134765625 | 17641.67309570312 | 19912.52197265625 | 15275.34301757812 | 10250.61572265625 | 17977.10994466146 | 12762.97937011719 | 1.408535532600833 | 0.70995724059124 | 0.429545454545455 | 0.973422459893048 | no | no | glycerophospholipids | PE | yes | no
504.169419143234 | 14.32445587158202 | -0.761968960880894 | maltotriose | + | 53559.25390625 | 60973.51171875 | 54637.078125 | 44698.78125 | 41545.43359375 | 56931.40234375 | 49500.34375 | 50331.54296875 | 65363.9453125 | 48432.8671875 | 84232 | 84323.3046875 | 115629.5234375 | 128673.21875 | 135794.015625 | 110127.59375 | 165490.6875 | 156285.90625 | 137321.625 | 126885.4765625 | 53467.15625 | 49577.1806640625 | 70588.029296875 | 122556.087890625 | 146495.923828125 | 57877.45540364584 | 134526.005859375 | 0.4302324672015259 | 2.324324815615527 | 0.999839572192513 | 0.0299465240641711 | no | no | carbohydrates | polysaccharides | yes | yes
505.316917361945 | 6.003644129435217 | -0.154254274991345 | GPE(20:2/1) | - | 11478.345703125 | 13545.115234375 | 16221.234375 | 19119.29296875 | 14890.0009765625 | 14944.78515625 | 17905.939453125 | 20418.8515625 | 16785.197265625 | 16652.291015625 | 22079.181640625 | 24108.984375 | 33674.6640625 | 21135.921875 | 23636.349609375 | 19167.193359375 | 19161.482421875 | 24368.78515625 | 19122.93359375 | 16153.8134765625 | 15090.9970703125 | 17039.89428710938 | 19906.41357421875 | 24403.5322265625 | 19701.75366210938 | 17345.76831054688 | 22052.64294433594 | 0.7865618807836369 | 1.271355788312191 | 0.96216577540107 | 0.53783422459893 | no | no | glycerophospholipids | PE | yes | no
506.99601942401 | 29.243025004069 | -0.54095182163621 | ATP,  dGTP | - | 14079.3779296875 | 13298.41796875 | 16787.88671875 | 11225.3095703125 | 14074.7412109375 | 11830.806640625 | 7866.177734375 | 7525.251953125 | 16542.826171875 | 19570.00390625 | 12902.5810546875 | 14080.294921875 | 10162.8115234375 | 10555.9140625 | 8499.4638671875 | 9089.150390625 | 9766.2080078125 | 8937.57421875 | 6881.2587890625 | 6280.24267578125 | 13847.748046875 | 10324.24438476562 | 15773.92651367188 | 9576.8349609375 | 7966.320922851562 | 13315.30631510417 | 8771.577941894531 | 1.518005814154375 | 0.6587590051867246 | 0.400427807486631 | 0.978689839572192 | no | no | purines/pyrimidines and conjugates | purine | yes | no
507.333033423742 | 5.367811737060533 | -0.0333203159772042 | GPC(17:1/1) | + | 0 | 0 | 0 | 0 | 0 | 24220.66796875 | 0 | 0 | 0 | 0 | 27429.109375 | 0 | 101213.7734375 | 58309.52734375 | 56575.91015625 | 57042.6875 | 47928.44140625 | 52227.43359375 | 48678.46484375 | 44834.2734375 | 0 | 6055.1669921875 | 6857.27734375 | 68285.474609375 | 48417.1533203125 | 4304.148111979167 | 58351.31396484375 | 0.07376265964760255 | 13.55699489114751 | 1 | 0 | yes | no | glycerophospholipids | PC | yes | yes
507.36914440135 | 5.27909576416015 | -0.531006068206314 | GPC(18:1) | + | 283237.84375 | 242526 | 257781.734375 | 244748.96875 | 220132.578125 | 214406.140625 | 237690.40625 | 190086.15625 | 161485.46875 | 162462.6875 | 168593.578125 | 218170.15625 | 218663.484375 | 230138.515625 | 202637.71875 | 204387.546875 | 219113.140625 | 185470.84375 | 166261.203125 | 150308.734375 | 257073.63671875 | 215578.8203125 | 177677.97265625 | 213956.81640625 | 180288.48046875 | 216776.8098958333 | 197122.6484375 | 1.099705242467686 | 0.9093345756505151 | 0.79264705882353 | 0.868101604278075 | no | no | glycerophospholipids | PC | yes | no
509.348465431191 | 5.430739212036117 | -0.639813806280072 | GPC(17:0/1) | + | 114425.890625 | 112126.8203125 | 114644.4296875 | 107197.734375 | 122593.671875 | 106868.0390625 | 98556.09375 | 128670.2265625 | 117348.890625 | 124506.1953125 | 158223.5625 | 171995.921875 | 435562.3125 | 413553.25 | 402640 | 384832.40625 | 344397.09375 | 295698.1875 | 338340.25 | 295887.96875 | 112098.71875 | 114172.0078125 | 143018.642578125 | 409146.9921875 | 318580.875 | 123096.4563802083 | 363863.93359375 | 0.3383035388103184 | 2.95592533118811 | 1 | 0.00457219251336898 | no | no | glycerophospholipids | PC | yes | yes
515.301590690378 | 5.548268356323233 | -0.778845472593896 | GPC(18:4/1) | + | 223796.40625 | 231159.375 | 217018.734375 | 201035.921875 | 376005.75 | 359040.5625 | 335553.59375 | 344162.875 | 228601.25 | 270514.03125 | 273027.03125 | 409902.25 | 67277.9453125 | 56169.59375 | 62000.41015625 | 47890.75390625 | 58006.8046875 | 38624.0390625 | 52384.48828125 | 37022.2578125 | 218252.609375 | 353690.6953125 | 295511.140625 | 58334.67578125 | 46509.3974609375 | 289151.4817708333 | 52422.03662109375 | 5.515838384166929 | 0.1812961023061289 | 0 | 1 | yes | no | glycerophospholipids | PC | yes | no
517.317101620189 | 5.445059153238916 | -0.506856745838922 | GPC(18:3/1) | + | 3162902.25 | 3245020.25 | 2936437.25 | 2843420.75 | 4289009 | 4117551.75 | 3837087 | 3691139.75 | 4202879 | 4245656 | 5281546.5 | 5726472.5 | 7353512 | 5096334.5 | 4990243 | 4544255.5 | 4039796 | 3377988.25 | 3703964.75 | 2770149.75 | 3046945.125 | 3983696.875 | 4864138.5 | 5496086.25 | 3472974.6875 | 3964926.833333333 | 4484530.46875 | 0.8841342167173415 | 1.131049993419383 | 0.896657754010695 | 0.697272727272727 | no | no | glycerophospholipids | PC | yes | yes
519.33290705544 | 5.3310824839274 | -0.804063887200794 | GPC(18:2/1) | + | 4242499.5 | 4255947 | 4234451.5 | 3248625 | 5252603 | 5267744.5 | 4817043 | 4126330 | 5556337 | 4425369 | 7695081 | 5924221 | 12202860 | 9007184 | 8857064 | 8019155.5 | 8242092.5 | 7258531 | 7144371.5 | 5587469.5 | 3995380.75 | 4865930.125 | 5900252 | 9521565.875 | 7058116.125 | 4920520.958333333 | 8289841 | 0.5935603539722092 | 1.684748641495049 | 0.99596256684492 | 0.204491978609626 | no | no | glycerophospholipids | PC | yes | yes
523.364067186291 | 5.349843368530267 | -0.530374467374112 | GPC(18:0/1) | + | 1503806.375 | 1423792 | 1537372.375 | 1295277 | 1393391.875 | 1312521.125 | 1234894 | 1284189.125 | 1383092.625 | 1403321.625 | 1740438.875 | 1635411.875 | 12647169 | 13058081 | 12889122 | 11758642 | 9119692 | 8522613 | 8304813 | 7344370.5 | 1440061.9375 | 1306249.03125 | 1540566.25 | 12588253.5 | 8322872.125 | 1428959.072916667 | 10455562.8125 | 0.1366697420829699 | 7.31690851800186 | 1 | 0 | yes | no | glycerophospholipids | PC | yes | yes
528.454571877768 | 3.154495424212817 | -0.948679335111677 | 32,35-anhydrobacteriohopaneterol | + | 73074.8515625 | 55018.6015625 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19302.83203125 | 0 | 270496.25 | 179678.484375 | 198308.734375 | 170950.640625 | 189817.375 | 128832.8203125 | 139698.03125 | 140966.15625 | 32023.36328125 | 0 | 4825.7080078125 | 204858.52734375 | 149828.595703125 | 12283.02376302083 | 177343.5615234375 | 0.06926117676619191 | 14.43810294150423 | 1 | 0 | yes | no | sterol and prenol lipids | hopanoids | no | no
537.379606843164 | 5.246612421671533 | -0.311086305276234 | [NAME]) | + | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 174709.296875 | 162561.15625 | 176899.6875 | 178928.65625 | 159728.625 | 100720.3125 | 123535.5390625 | 115358.859375 | 0 | 0 | 0 | 173274.69921875 | 124835.833984375 | 0 | 149055.2666015625 | only in S | only in S | 1.00001336898396 | 1.33689839572193e-05 | yes | no | glycerophospholipids | PC | yes | no
537.512179735635 | 2.959908307393383 | -0.157597784729724 | SP(34:1) | + | 12847485 | 13640311 | 14572863 | 13649721 | 11242285 | 13226893 | 11877290 | 12642822 | 10037582 | 12067141 | 13907608 | 14163323 | 27162654 | 29014698 | 31539878 | 30785738 | 26519380 | 24421050 | 24547986 | 23552078 | 13677595 | 12247322.5 | 12543913.5 | 29625742 | 24760123.5 | 12822943.66666667 | 27192932.75 | 0.4715542742136435 | 2.120646667168025 | 0.999679144385027 | 0.0563368983957219 | no | yes | SL and sphingoid bases | ceramides | yes | no
543.332568785327 | 5.263839975992834 | -0.145962902719453 | GPC(20:4/1) | + | 269533.8125 | 244194.9375 | 216976.75 | 191163.5 | 304142.25 | 309906.28125 | 260871.125 | 222879.625 | 252940.921875 | 199412.6875 | 329116.75 | 242954.953125 | 564214.9375 | 424715.71875 | 414429.28125 | 405283.84375 | 347114.1875 | 294907.4375 | 281213.875 | 213038.65625 | 230467.25 | 274449.8203125 | 256106.328125 | 452160.9453125 | 284068.5390625 | 253674.4661458333 | 368114.7421875 | 0.6891179218696537 | 1.451130449904551 | 0.980374331550802 | 0.402620320855615 | no | no | glycerophospholipids | PC | yes | yes
545.348321147648 | 5.220980834960934 | -0.333006413407299 | GPC(20:3/1) | + | 499591.625 | 473163.375 | 441758.03125 | 325563.8125 | 584410.5 | 612951.1875 | 485305.96875 | 429462.46875 | 544434.5 | 496034.5 | 754281 | 536114.0625 | 2575646.5 | 1881928.25 | 1832133.375 | 1625753 | 1295183.125 | 1125234.25 | 1182369.875 | 885296.6875 | 435019.2109375 | 528032.53125 | 582716.015625 | 1978865.28125 | 1122020.984375 | 515255.9192708333 | 1550443.1328125 | 0.3323281637141766 | 3.009073888964957 | 0.999946524064171 | 0.00566844919786096 | yes | no | glycerophospholipids | PC | yes | no
547.364196364368 | 5.1666941833496 | -0.743119797982424 | GPC(20:2/1) | + | 328474.375 | 313803.59375 | 342098.28125 | 249861.59375 | 342214.46875 | 339271.84375 | 315684.15625 | 237246.4375 | 397393.65625 | 300188.53125 | 523408.59375 | 378301.90625 | 2883652.75 | 2075621.375 | 1959055.125 | 1907482.5 | 1627575.625 | 1291782.375 | 1353410.5 | 1137197.125 | 308559.4609375 | 308604.2265625 | 399823.171875 | 2206452.9375 | 1352491.40625 | 338995.6197916667 | 1779472.171875 | 0.1905034679100785 | 5.249248273380621 | 1 | 8.02139037433155e-05 | yes | no | glycerophospholipids | PC | yes | no
555.522881847515 | 2.97297583262125 | -0.399868863477355 | N-hexadecanoyl-4S-hydroxysphinganine | + | 455291.65625 | 580513 | 631449.9375 | 647624.875 | 552762.3125 | 594618.125 | 593262.3125 | 653217.625 | 471418.625 | 644284.375 | 667773.5 | 691476.4375 | 1214926.5 | 1285847.5 | 1282080 | 1315819.125 | 1053437.875 | 950372.8125 | 972008.625 | 980395 | 578719.8671875 | 598465.09375 | 618738.234375 | 1274668.28125 | 989053.578125 | 598641.0651041666 | 1131860.9296875 | 0.5288998404330891 | 1.890717152005852 | 0.999197860962567 | 0.116871657754011 | no | yes | SL and sphingoid bases | ceramides | yes | no
565.071259235059 | 17.5724498494465 | -0.450276578184636 | CDP-glucose | - | 24726.416015625 | 24430.47265625 | 18799.193359375 | 25379.29296875 | 19200.763671875 | 20139.603515625 | 20388.568359375 | 18411.763671875 | 21160.50390625 | 18302.294921875 | 17377.076171875 | 21314.611328125 | 30099.939453125 | 23945.408203125 | 25181.443359375 | 18101.99609375 | 25956.7734375 | 23712.904296875 | 20795.98046875 | 22389.1796875 | 23333.84375 | 19535.1748046875 | 19538.62158203125 | 24332.19677734375 | 23213.70947265625 | 20802.54671223958 | 23772.953125 | 0.8750510129245704 | 1.142790517615457 | 0.943743315508021 | 0.654973262032086 | no | no | purines/pyrimidines and conjugates | pyrimidine conjugate | yes | no
565.543571490942 | 2.971799977620433 | -0.311801824711716 | SP(36:1) | + | 9538721 | 10207315 | 11439725 | 10387318 | 6412937 | 7422353.5 | 6481300 | 7460856.5 | 5681734.5 | 6286887.5 | 7873808.5 | 7993659 | 22551594 | 24791934 | 27570088 | 27056146 | 22205904 | 19795724 | 20880994 | 19387856 | 10393269.75 | 6944361.75 | 6959022.375 | 25492440.5 | 20567619.5 | 8098884.625 | 23030030 | 0.3516662646553217 | 2.843605146430889 | 1 | 0.00582887700534759 | no | yes | SL and sphingoid bases | ceramides | yes | no
567.332459541598 | 5.148171615600583 | 0.052768600787373 | GPC(22:6/1) | + | 3060774.75 | 2844592.25 | 2691369.5 | 2064581.875 | 3712060.75 | 3870460.5 | 3365076.5 | 2828336.5 | 3070721.25 | 2571218 | 3708497.5 | 2823758.5 | 5507219 | 3710935.5 | 3612153 | 3449631 | 2883524.75 | 2209477.75 | 2418487.25 | 1699201.625 | 2665329.59375 | 3443983.5625 | 3043548.8125 | 4069984.625 | 2302672.84375 | 3050953.989583333 | 3186328.734375 | 0.9575138800553734 | 1.044371283622718 | 0.815053475935829 | 0.789679144385027 | no | no | glycerophospholipids | PC | yes | yes
579.426463260586 | 4.995875091552733 | -0.0800829856532402 | GPC(22:0/1) | + | 40733.2578125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26610.8828125 | 0 | 511766.75 | 414744.84375 | 457170.40625 | 424035.9375 | 285952.84375 | 263611.21875 | 203899.296875 | 193176.09375 | 10183.314453125 | 0 | 6652.720703125 | 451929.484375 | 236659.86328125 | 5612.01171875 | 344294.673828125 | 0.01630002479083242 | 61.34959994431588 | 1 | 0 | yes | no | glycerophospholipids | PC | yes | no
593.575184742945 | 2.976539980570466 | -0.824598671773764 | SP(38:1) | + | 931353.25 | 1052781.125 | 1054682.25 | 1023991.4375 | 291682.5 | 335958.9375 | 318055.3125 | 347730.21875 | 300436.59375 | 270018.71875 | 391718.875 | 391674.625 | 2869410 | 3034684.25 | 3544188.25 | 3533382.75 | 2535687.75 | 2495077.5 | 2451041.75 | 2459548.25 | 1015702.015625 | 323356.7421875 | 338462.203125 | 3245416.3125 | 2485338.8125 | 559173.6536458334 | 2865377.5625 | 0.1951483326190223 | 5.124307169727382 | 1 | 5.3475935828877e-05 | yes | yes | SL and sphingoid bases | ceramides | yes | no
598.31198848195 | 5.159510803222649 | -0.292265013796157 | GPI(18:1/1) | - | 973579.0625 | 979628.25 | 1071466.625 | 846909.625 | 952764.125 | 923836.6875 | 839567.25 | 824915.25 | 1218812.75 | 1094783 | 1343663.5 | 1112702.25 | 3964747.5 | 3246795.5 | 3021586.5 | 2934668.25 | 2655010.25 | 2656831.25 | 2426882.5 | 2277114.25 | 967895.890625 | 885270.828125 | 1192490.375 | 3291949.4375 | 2503959.5625 | 1015219.03125 | 2897954.5 | 0.3503226262696671 | 2.85451159877476 | 1 | 0.00647058823529412 | no | no | glycerophospholipids | PI | yes | yes
607.081941382505 | 31.907466430664 | -0.621319765137368 | UDP-N-acetylglucosamine | - | 121055.375 | 122864.8203125 | 136250.609375 | 131677.171875 | 136660.671875 | 127418.984375 | 112082.5546875 | 106878.515625 | 78125.875 | 128086.9375 | 71495.390625 | 158755.078125 | 39022.40234375 | 42803.01953125 | 41333.953125 | 29370.92578125 | 35479.2890625 | 29618.3359375 | 28347.875 | 29960.978515625 | 127961.994140625 | 120760.181640625 | 109115.8203125 | 38132.5751953125 | 30851.61962890625 | 119279.33203125 | 34492.09741210938 | 3.458164071790363 | 0.2891707794194621 | 0.00213903743315508 | 1 | yes | no | purines/pyrimidines and conjugates | pyrimidine conjugate | yes | no
607.457836181324 | 4.846850050541383 | -0.40622171087864 | GPC(24:0/1) | + | 99648.03125 | 86102.59375 | 86611.078125 | 73088.40625 | 52362.22265625 | 36562.06640625 | 34734.88671875 | 0 | 53036.4609375 | 54908.16796875 | 88895.96875 | 51985.7265625 | 981475.8125 | 762148.3125 | 850438.875 | 753494.875 | 528911.6875 | 492524.34375 | 480828.3125 | 389192.625 | 86362.52734375 | 30914.7939453125 | 62206.5810546875 | 836889.46875 | 472864.2421875 | 59827.96744791666 | 654876.85546875 | 0.09135758417526116 | 10.9459987260783 | 1 | 0 | yes | no | glycerophospholipids | PC | yes | no
612.152241817346 | 12.7731982421875 | -0.212102458722475 | glutathione disulfide | - | 13462.619140625 | 15507.517578125 | 0 | 0 | 6476.6337890625 | 7649.54248046875 | 0 | 0 | 11809.240234375 | 0 | 11373.0341796875 | 0 | 0 | 0 | 0 | 0 | 8058.2021484375 | 8202.765625 | 7627.01513671875 | 10006.4150390625 | 7242.5341796875 | 3531.544067382812 | 5795.568603515625 | 0 | 8473.599487304688 | 5523.215616861979 | 4236.799743652344 | 1.303629142523663 | 0.7670893257756767 | 0.0154010695187166 | 0.0590909090909091 | no | no | amino acids, peptides and amino acid conjugates | thiols | yes | no
614.490681384558 | 2.8872475306193 | 0.559564201963204 | DAG(36:5/2) | + | 120849.78125 | 141729.125 | 151382.921875 | 160308.71875 | 112333.15625 | 103598.2578125 | 146068.5 | 96270.484375 | 128994.5546875 | 95564.265625 | 166598.71875 | 156064.90625 | 250704.8125 | 164589.09375 | 198412.90625 | 205220.0625 | 188909.921875 | 155033.484375 | 174925.65625 | 163291.203125 | 143567.63671875 | 114567.599609375 | 136805.611328125 | 204731.71875 | 170540.06640625 | 131646.94921875 | 187635.892578125 | 0.7016085643845398 | 1.425296170489613 | 0.987058823529412 | 0.371363636363636 | no | yes | glycerolipids | acylglycerols | yes | no
616.507088608102 | 2.90636081695555 | -0.670409746464272 | DAG(36:4/2) | + | 101600.703125 | 124005.6640625 | 123356.921875 | 129941.328125 | 76528.0625 | 96865.765625 | 85443.140625 | 75188.234375 | 75218.8125 | 52391.71875 | 112336.3203125 | 104269.3359375 | 226238.765625 | 232926.515625 | 222406.484375 | 179475.625 | 194540.703125 | 207599.890625 | 216233.859375 | 218776.796875 | 119726.154296875 | 83506.30078125 | 86054.046875 | 215261.84765625 | 209287.8125 | 96428.833984375 | 212274.830078125 | 0.4542640969204197 | 2.201362614345428 | 0.999732620320856 | 0.0383155080213904 | no | yes | glycerolipids | acylglycerols | yes | yes
622.553695652884 | 2.93611497243245 | -0.112703577212001 | DAG(36:1/2) | + | 105226.265625 | 83691.234375 | 91026.09375 | 73752.7734375 | 52688.39453125 | 91159.40625 | 104720.4140625 | 75254.9375 | 68550.5859375 | 47660.08984375 | 81060.3671875 | 73274.171875 | 120615.890625 | 145169.078125 | 118504.4296875 | 135366.984375 | 111095.796875 | 90355.0546875 | 86223.171875 | 74445.1953125 | 88424.091796875 | 80955.7880859375 | 67636.3037109375 | 129914.095703125 | 90529.8046875 | 79005.39453125 | 110221.9501953125 | 0.7167845823019191 | 1.395119293426413 | 0.98048128342246 | 0.40927807486631 | no | yes | glycerolipids | acylglycerols | yes | no
635.452419812904 | 4.737108885936234 | -0.276838048431515 | GPC(25:0/2) | + | 0 | 51966.62109375 | 0 | 29564.689453125 | 45269.875 | 49641.3203125 | 0 | 0 | 0 | 0 | 0 | 41438.41796875 | 109608.9921875 | 136505.3125 | 96339.4921875 | 131145.09375 | 100774.421875 | 81942.28125 | 85569.03125 | 92254.859375 | 20382.82763671875 | 23727.798828125 | 10359.6044921875 | 118399.72265625 | 90135.1484375 | 18156.74365234375 | 104267.435546875 | 0.1741362828874899 | 5.742628609145766 | 1 | 0 | yes | yes | glycerophospholipids | PC | yes | no
663.109503073229 | 19.48866689046217 | -0.575222625162937 | NAD | - | 481694.875 | 461195.78125 | 435001.28125 | 434455.53125 | 479938.3125 | 464791.21875 | 446195.78125 | 424690.15625 | 398656.65625 | 440137.84375 | 469574.375 | 533719.0625 | 457867.25 | 463131.5 | 424175.34375 | 341848.78125 | 454187.28125 | 418730.125 | 412087.6875 | 391911.59375 | 453086.8671875 | 453903.8671875 | 460521.984375 | 421755.71875 | 419229.171875 | 455837.5729166667 | 420492.4453125 | 1.084056510403889 | 0.922461135930477 | 0.805935828877005 | 0.87096256684492 | no | yes | vitamins and cofactors | cofactor | yes | no
663.483708895798 | 4.838145751953117 | 0.295181302137206 | GPC(27:0/2) | + | 136812.171875 | 119286.078125 | 122707.03125 | 127728.625 | 105924.7734375 | 89305.546875 | 121681.1484375 | 86651.0859375 | 89214.578125 | 98885.984375 | 122930.0234375 | 105226.3203125 | 194818.375 | 181912.703125 | 160755.9375 | 165596.234375 | 157356.03125 | 140768.609375 | 157509.6875 | 192370.34375 | 126633.4765625 | 100890.638671875 | 104064.2265625 | 175770.8125 | 162001.16796875 | 110529.447265625 | 168885.990234375 | 0.6544619071850513 | 1.527972810978664 | 0.993770053475936 | 0.287085561497326 | no | yes | glycerophospholipids | PC | yes | no
666.222139608032 | 14.52755004882812 | -0.422072692737355 | glycogen,  stachyose,  maltotetraose | + | 137135.390625 | 121659.7421875 | 121738.359375 | 117984.7265625 | 107473.3125 | 107545.765625 | 104091.390625 | 100518.953125 | 125109.6484375 | 138548.09375 | 186566.265625 | 182229.546875 | 240779.6875 | 246886.53125 | 243919.0625 | 213106.21875 | 290828.75 | 267485.9375 | 277840.03125 | 268409.84375 | 124629.5546875 | 104907.35546875 | 158113.388671875 | 236172.875 | 276141.140625 | 129216.7662760417 | 256157.0078125 | 0.5044436120624303 | 1.982382125747366 | 0.999385026737968 | 0.0842245989304813 | no | no | carbohydrates | polysaccharides | yes | yes
677.499656993396 | 4.847479960123683 | -0.150827075058421 | GPC(28:0/2) | + | 834282.1875 | 851743.6875 | 923294.875 | 849137.0625 | 770470.1875 | 651408.75 | 641772.3125 | 662414.75 | 590481.875 | 729092.1875 | 653704.875 | 799772.5 | 5414015 | 5169659.5 | 4923537.5 | 5041995.5 | 3231235.5 | 3152354 | 2985504.25 | 2835814.25 | 864614.453125 | 681516.5 | 693262.859375 | 5137301.875 | 3051227 | 746464.6041666666 | 4094264.4375 | 0.182319587696799 | 5.484874185120577 | 1 | 5.3475935828877e-05 | yes | yes | glycerophospholipids | PC | yes | no
685.468583144556 | 3.580467823573517 | 0.0217771938789715 | GPE(32:3/2) | - | 92688.2890625 | 101369.5703125 | 119954.3125 | 103146.5546875 | 121018.4765625 | 71328.9375 | 73429.4140625 | 87941.0703125 | 45883.53515625 | 122976.3515625 | 55400.16015625 | 77303.7109375 | 4687.7216796875 | 0 | 0 | 0 | 0 | 0 | 0 | 6386.19580078125 | 104289.681640625 | 88429.474609375 | 75390.939453125 | 1171.930419921875 | 1596.548950195312 | 89370.03190104167 | 1384.239685058594 | 64.56254134720803 | 0.01548885745717698 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
687.484289871996 | 3.430306650797517 | -0.683810570450374 | GPE(32:2/2) | - | 191137.171875 | 202134.015625 | 255333.890625 | 213149.8125 | 246411.8125 | 151128.078125 | 154011.8125 | 177642.890625 | 120210.5625 | 291574.625 | 149255.1875 | 188169.546875 | 15123.4912109375 | 16126.8564453125 | 10506.9052734375 | 11665.8955078125 | 24336.6484375 | 15884.548828125 | 15390.0712890625 | 14555.9482421875 | 215438.72265625 | 182298.6484375 | 187302.48046875 | 13355.787109375 | 17541.80419921875 | 195013.2838541667 | 15448.79565429688 | 12.62320301323465 | 0.07921919650278632 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
691.515663318274 | 4.846534093221016 | -0.662958488480119 | GPC(29:0/2) | + | 235601.734375 | 194333.703125 | 171929.25 | 146056.1875 | 116494.1484375 | 108975.6015625 | 132194.75 | 128518.4375 | 119777.875 | 143293.421875 | 117952.7109375 | 114244.6015625 | 790078.5 | 634215.75 | 654988.125 | 710168.125 | 654618 | 661660.9375 | 534196.0625 | 548759 | 186980.21875 | 121545.734375 | 123817.15234375 | 697362.625 | 599808.5 | 144114.3684895833 | 648585.5625 | 0.2221979285725827 | 4.500492000191362 | 1 | 0.000133689839572193 | yes | yes | glycerophospholipids | PC | yes | no
697.504029421286 | 3.393957494099934 | 0.875642538380748 | GPE(34:4/1) | - | 258285.234375 | 257520.140625 | 308674.46875 | 279292.5625 | 237930.265625 | 181353.84375 | 187539.6875 | 209378.6875 | 176614.34375 | 234899.265625 | 167251.078125 | 179037.21875 | 106657.859375 | 106463.171875 | 94110 | 81609.734375 | 101584.3046875 | 92207.53125 | 101674.0546875 | 82076.109375 | 275943.1015625 | 204050.62109375 | 189450.4765625 | 97210.19140625 | 94385.5 | 223148.06640625 | 95797.845703125 | 2.329364139333362 | 0.4293017064674949 | 0.058716577540107 | 0.999866310160428 | no | yes | glycerophospholipids | PE | yes | no
699.520241232794 | 3.344072494506833 | 0.0700730285383618 | GPE(34:3/1) | + | 46664844 | 43770392 | 49661016 | 49483996 | 38603896 | 41317284 | 39156840 | 40024384 | 34940684 | 35006096 | 39494320 | 42956712 | 27993568 | 28433674 | 25646634 | 25648054 | 29909138 | 25394150 | 26828868 | 25409824 | 47395062 | 39775601 | 38099453 | 26930482.5 | 26885495 | 41756705.33333334 | 26907988.75 | 1.551833015885787 | 0.644399229661446 | 0.399705882352941 | 0.98663101604278 | no | yes | glycerophospholipids | PE | yes | no
700.600634450245 | 2.987899182637517 | -0.0838830913498103 | DAG(42:4) | - | 8118.57080078125 | 17605.296875 | 14995.333984375 | 15522.302734375 | 10884.3232421875 | 13977.03125 | 9399.4453125 | 14313.09375 | 10393.6103515625 | 19676.767578125 | 14618.212890625 | 16676.52734375 | 19804.75 | 20129.3515625 | 13110.8544921875 | 16319.10546875 | 13412.6689453125 | 13823.6630859375 | 12244.185546875 | 13468.53515625 | 14060.37609863281 | 12143.47338867188 | 15341.27954101562 | 17341.01538085938 | 13237.26318359375 | 13848.37634277344 | 15289.13928222656 | 0.9057655952465555 | 1.104038401599691 | 0.91668449197861 | 0.685267379679144 | no | yes | glycerolipids | acylglycerols | yes | no
701.535828647514 | 3.354813346862783 | 0.159175116903883 | GPnE(34:1/2) | + | 6498709.5 | 5992732.5 | 6825369 | 6941231 | 4904283 | 5863252 | 5342449.5 | 5856373 | 4841580.5 | 4628170 | 5335371.5 | 5897138 | 7542936.5 | 7850656 | 7110394.5 | 7402951 | 9940618 | 8953233 | 9407995 | 8906261 | 6564510.5 | 5491589.375 | 5175565 | 7476734.5 | 9302026.75 | 5743888.291666667 | 8389380.625 | 0.6846617823668797 | 1.460575171207884 | 0.990133689839572 | 0.336604278074866 | no | no | glycerophospholipids | PE | yes | no
702.616532107017 | 3.057156144526966 | -0.36840099339815 | DAG(42:3) | + | 153578.46875 | 114540.546875 | 130390.7578125 | 115039.109375 | 89018.90625 | 140268.890625 | 117592.28125 | 119853.1953125 | 80334.34375 | 0 | 119166.2265625 | 136951.578125 | 163080.28125 | 127074.296875 | 147118.265625 | 139688.4375 | 110110.6796875 | 110073.578125 | 118187.2109375 | 124831.9765625 | 128387.220703125 | 116683.318359375 | 84113.037109375 | 144240.3203125 | 115800.861328125 | 109727.8587239583 | 130020.5908203125 | 0.8439267813788158 | 1.18493691877652 | 0.94572192513369 | 0.386310160427807 | no | yes | glycerolipids | acylglycerols | yes | no
703.552132146413 | 3.383476384480784 | -0.770046659107493 | GPE(34:1/1) | + | 672513.0625 | 531939.625 | 637793.0625 | 660691.1875 | 618529.3125 | 682385.5 | 602181.3125 | 645824.3125 | 644056.25 | 609384.9375 | 698964.125 | 760553.8125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 625734.234375 | 637230.109375 | 678239.78125 | 0 | 0 | 647068.0416666666 | 0 | only in R | only in R | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
704.631986141091 | 3.056105842590317 | -0.15657939376851 | DAG(42:2) | + | 2564903.75 | 2460690.75 | 2610280.25 | 2376280 | 1995698.75 | 2844030.75 | 2554320.5 | 2708402.5 | 1700986.625 | 1676440.75 | 2507263.75 | 2775084.25 | 1123387 | 1078271.125 | 1126647.125 | 1082468.875 | 1024195.875 | 897087.9375 | 879792.6875 | 889055.6875 | 2503038.6875 | 2525613.125 | 2164943.84375 | 1102693.53125 | 922533.046875 | 2397865.21875 | 1012613.2890625 | 2.367996988238222 | 0.4222978344005391 | 0.0498395721925134 | 0.999919786096257 | no | yes | glycerolipids | acylglycerols | yes | no
705.5308508522 | 4.843847452799467 | 0.00578922927980323 | GPC(30:0/2) | + | 1604517.875 | 1591746.125 | 1633575.875 | 1583085.75 | 997821.4375 | 747466.5625 | 814913.625 | 848233.375 | 903603.1875 | 909641.9375 | 1010347.875 | 991930.75 | 12661283 | 13113470 | 11423870 | 12368820 | 8391422 | 8575930 | 8019459.5 | 7311349 | 1603231.40625 | 852108.75 | 953880.9375 | 12391860.75 | 8074540.125 | 1136407.03125 | 10233200.4375 | 0.1110509891984122 | 9.00487251143097 | 1 | 0 | yes | yes | glycerophospholipids | PC | yes | yes
713.500176852657 | 3.418040822347 | -0.871821900956085 | [NAME]) | - | 129300.3203125 | 132063.59375 | 151690.53125 | 128954.796875 | 137409.375 | 91907.9453125 | 91205.796875 | 112683.4296875 | 82477.7734375 | 137831.5 | 86054.6171875 | 98146.1640625 | 11786.58984375 | 8978.650390625 | 11806.3134765625 | 8788.681640625 | 15299.2294921875 | 12827.150390625 | 13077.548828125 | 11033.0458984375 | 135502.310546875 | 108301.63671875 | 101127.513671875 | 10340.05883789062 | 13059.24365234375 | 114977.1536458333 | 11699.65124511719 | 9.827400085435768 | 0.1017563130946508 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
713.535777849017 | 3.3297583134969 | 0.227690790516006 | GPC(32:3/1) | + | 12316007 | 12132784 | 13419530 | 13278363 | 9222260 | 9404377 | 9096830 | 9440041 | 8025788 | 7623417 | 9490941 | 10110060 | 6066892 | 5525363.5 | 5115985.5 | 5376328 | 6710421 | 5787562.5 | 6086732 | 6004289.5 | 12786671 | 9290877 | 8812551.5 | 5521142.25 | 6147251.25 | 10296699.83333333 | 5834196.75 | 1.764887314321947 | 0.5666084128346689 | 0.256122994652406 | 0.99475935828877 | no | yes | glycerophospholipids | PC | yes | yes
715.55167562505 | 3.358379987080883 | -0.119133534702875 | GPC(32:2/1) | + | 7272849.5 | 6539807 | 7183028.5 | 7107322 | 3761058.75 | 4211570 | 3956378.25 | 4280272.5 | 4424152 | 4014777 | 5045943 | 5405479.5 | 17582096 | 18056720 | 16880966 | 17081056 | 15136862 | 14494373 | 14476469 | 13971182 | 7025751.75 | 4052319.875 | 4722587.875 | 17400209.5 | 14519721.5 | 5266886.5 | 15959965.5 | 0.3300061331586212 | 3.030246712170464 | 1 | 0.00334224598930481 | yes | yes | glycerophospholipids | PC | yes | yes
719.546520131815 | 4.851531600952133 | -0.021028322731028 | GPC(31:0/2) | + | 264056.90625 | 285013.09375 | 243964.25 | 266349.53125 | 136811.78125 | 112157.2578125 | 114786.1328125 | 143030.765625 | 188294.59375 | 139008.609375 | 184627.53125 | 124183.4765625 | 1307422.875 | 1119874.25 | 1158616 | 1077149.875 | 1163387.875 | 1152497.625 | 1052704.875 | 983881.375 | 264845.9453125 | 126696.484375 | 159028.552734375 | 1165765.75 | 1088117.9375 | 183523.6608072917 | 1126941.84375 | 0.1628510484592534 | 6.140580668414963 | 1 | 0 | yes | yes | glycerophospholipids | PC | yes | yes
721.288929722566 | 27.809175008138 | -0.276676757204044 | trypanothione-disulfide | - | 6827924 | 7293828.5 | 8084365.5 | 7202537.5 | 5836821.5 | 6085164.5 | 6346239.5 | 6320077.5 | 4167571.5 | 5930915 | 5692891 | 7012671 | 4244947 | 5299222 | 5463662.5 | 4206559.5 | 4289811 | 4384322.5 | 4428001 | 4664815.5 | 7352163.875 | 6147075.75 | 5701012.125 | 4803597.75 | 4441737.5 | 6400083.916666667 | 4622667.625 | 1.384500127600385 | 0.7222823458551787 | 0.54620320855615 | 0.965641711229947 | no | no | amino acids, peptides and amino acid conjugates | thiols | yes | no
723.304208803564 | 24.18684189110467 | 0.248478704078005 | trypanothione | + | 1445996.625 | 1690961.375 | 1530867 | 957903.75 | 2130257.75 | 2014636.5 | 1554067 | 1518585.25 | 631324.25 | 0 | 805593.1875 | 722778.625 | 1246806.625 | 1807243.375 | 1470524.25 | 631412.625 | 1672447.875 | 1575235.5 | 1333937.25 | 1340445.125 | 1406432.1875 | 1804386.625 | 539924.015625 | 1288996.71875 | 1480516.4375 | 1250247.609375 | 1384756.578125 | 0.9028645388837011 | 1.107585863585247 | 0.902379679144385 | 0.337406417112299 | no | yes | amino acids, peptides and amino acid conjugates | thiols | yes | no
725.499098633779 | 4.582989947001134 | 0.628772735002309 | GPC(32:4/2) | + | 622971.0625 | 575462 | 537582.0625 | 630720.4375 | 697632.5 | 616927.25 | 601969.875 | 624598.8125 | 339970.03125 | 438242.0625 | 291629.875 | 470276.5 | 131258.828125 | 94230.375 | 105628.296875 | 59370.609375 | 80889.3359375 | 56679.4375 | 85079.9453125 | 76189.71875 | 591683.890625 | 635282.109375 | 385029.6171875 | 97622.02734375 | 74709.609375 | 537331.8723958334 | 86165.818359375 | 6.236021227753716 | 0.1603586587469349 | 0 | 1 | yes | yes | glycerophospholipids | PC | yes | no
725.535382262484 | 3.353253339131667 | 0.769158445231511 | GPE(36:4/1) | - | 156234.265625 | 161138.171875 | 183337.828125 | 155320.046875 | 90926.9921875 | 114786 | 104979.9375 | 108029.8125 | 124526.171875 | 111833.1953125 | 108113.90625 | 101514.78125 | 66004.1875 | 64245.484375 | 59720.96875 | 51753.90625 | 65821.765625 | 65431.5390625 | 65022.05859375 | 54921.40625 | 164007.578125 | 104680.685546875 | 111497.013671875 | 60431.13671875 | 62799.1923828125 | 126728.42578125 | 61615.16455078125 | 2.056773307434803 | 0.4861984528801547 | 0.123101604278075 | 0.99933155080214 | no | yes | glycerophospholipids | PE | yes | no
727.515322043171 | 4.836640752156566 | -0.161056114156854 | GPC(32:3/2) | + | 7906443 | 7749441.5 | 7415280 | 7917351.5 | 7847396.5 | 7316443 | 7227951.5 | 7341848.5 | 6150189.5 | 7234206 | 6522917 | 8173312 | 2333920.25 | 1787337.875 | 1742140 | 1768890.875 | 1860103.375 | 1882989.25 | 1789412 | 1805756.625 | 7747129 | 7433409.875 | 7020156.125 | 1908072.25 | 1834565.3125 | 7400231.666666667 | 1871318.78125 | 3.95455426451899 | 0.2528729998655447 | 0.000427807486631016 | 1 | yes | yes | glycerophospholipids | PC | yes | yes
727.551488964916 | 3.315436642964667 | 0.13939072419322 | GPE(36:3/1) | + | 18612538 | 18105070 | 20975188 | 20248664 | 14074708 | 15243636 | 14811046 | 15625991 | 12660624 | 11327981 | 14532206 | 15696478 | 11568720 | 12274154 | 11199249 | 11806686 | 12260538 | 10897927 | 11114993 | 10856010 | 19485365 | 14938845.25 | 13554322.25 | 11712202.25 | 11282367 | 15992844.16666667 | 11497284.625 | 1.39101054625467 | 0.7189018104086448 | 0.54711229946524 | 0.964839572192513 | no | yes | glycerophospholipids | PE | yes | yes
729.531558808647 | 4.837831598917633 | -0.964828234883745 | GPC(32:2/2) | + | 6890929.5 | 6753360 | 6315347 | 6539805.5 | 6114511 | 6079739.5 | 6047321 | 5990758 | 6616953 | 6238406 | 7690396.5 | 7384076.5 | 3420351.75 | 2637897.25 | 2620547.5 | 2759106.5 | 3275883 | 3399141.25 | 3045042.5 | 3087115 | 6624860.5 | 6058082.375 | 6982458 | 2859475.75 | 3201795.4375 | 6555133.625 | 3030635.59375 | 2.162956720536933 | 0.4623301014325242 | 0.088235294117647 | 0.999839572192513 | no | yes | glycerophospholipids | PC | yes | no
729.567121480751 | 3.3464533106486 | 0.163058841501481 | [NAME]) | + | 4144219.25 | 3711443.75 | 4389396.5 | 4533739.5 | 2282641.25 | 2977933 | 2562874.75 | 2982545.5 | 2434146.25 | 2052807.25 | 2619914.75 | 2924971.25 | 7952764.5 | 8207349.5 | 7531643 | 7891629 | 8026418 | 7695861.5 | 7426431 | 7489226.5 | 4194699.75 | 2701498.625 | 2507959.875 | 7895846.5 | 7659484.25 | 3134719.416666667 | 7777665.375 | 0.4030411782361705 | 2.481136057551988 | 0.999866310160428 | 0.0157486631016043 | no | yes | glycerophospholipids | PE | yes | yes
731.546674457323 | 4.843869120279933 | -0.231641271895204 | GPC(32:1/2) | + | 907218.1875 | 874989.625 | 780338.9375 | 821794.125 | 722916.875 | 714988.125 | 717967.6875 | 721524.5625 | 864559.4375 | 724036.125 | 1012898.5 | 850873.125 | 2364798 | 1838498.125 | 1804179.375 | 1850430.5 | 1954766.75 | 2046816.375 | 1677280.5 | 1816554.25 | 846085.21875 | 719349.3125 | 863091.796875 | 1964476.5 | 1873854.46875 | 809508.7760416666 | 1919165.484375 | 0.4218024879210941 | 2.370777860814961 | 0.999866310160428 | 0.0272192513368984 | no | yes | glycerophospholipids | PC | yes | yes
735.48341774833 | 3.34884749094645 | 0.662142986746287 | GPE(36:6/2) | + | 1063947.125 | 1103172.125 | 1133630.5 | 1051573.375 | 1019844.8125 | 1051143.125 | 993934.0625 | 1009564.1875 | 842924.4375 | 960652.5 | 849600.25 | 1085422.25 | 126545.7890625 | 121061.734375 | 99804.8359375 | 143413.421875 | 97134.2421875 | 67848.9140625 | 90194.5234375 | 72876.3359375 | 1088080.78125 | 1018621.546875 | 934649.859375 | 122706.4453125 | 82013.50390625 | 1013784.0625 | 102359.974609375 | 9.904106232624533 | 0.1009682223223696 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
737.499368885014 | 3.339304148356117 | 0.252099277825785 | GPE(36:5/2) | + | 2605323.75 | 2710542.75 | 2723389.5 | 2712835.75 | 2380034.25 | 2432543 | 2403242.5 | 2438244 | 2522814.5 | 2710321.25 | 2848497.75 | 3109304 | 391308.28125 | 392423.125 | 349431.125 | 372205.3125 | 380013.09375 | 277593.28125 | 305745.34375 | 346654.90625 | 2688022.9375 | 2413515.9375 | 2797734.375 | 376341.9609375 | 327501.65625 | 2633091.083333333 | 351921.80859375 | 7.482034415130294 | 0.1336534884118928 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
739.51527129919 | 3.341688321431467 | -0.0898247802849577 | GPE(36:4/2) | + | 2256209.5 | 2320660 | 2344277.25 | 2459017.75 | 1886849.75 | 2124119.5 | 2242461.25 | 2214162 | 2127375.5 | 2346783.5 | 2659238.25 | 2656710 | 577613.125 | 691679.875 | 550782.3125 | 551861.25 | 740538.4375 | 574827.375 | 648489.5 | 616137.9375 | 2345041.125 | 2116898.125 | 2447526.8125 | 592984.140625 | 644998.3125 | 2303155.354166667 | 618991.2265625 | 3.720820676178219 | 0.2687579131137096 | 0.000828877005347594 | 1 | yes | yes | glycerophospholipids | PE | yes | no
739.551193757114 | 4.2597191619873 | 0.536300308487926 | GPC(34:4/1) | + | 209268.609375 | 196827.25 | 226762.921875 | 181197.46875 | 172514.21875 | 173051.546875 | 166410.1875 | 191355.171875 | 148266.296875 | 141453.71875 | 237341.015625 | 152046.640625 | 91851.9765625 | 68532.046875 | 55816.296875 | 75736.390625 | 65788.03125 | 64318.671875 | 106373.859375 | 83757.9453125 | 203514.0625 | 175832.78125 | 169776.91796875 | 72984.177734375 | 80059.626953125 | 183041.25390625 | 76521.90234375 | 2.392011284350932 | 0.4180582284633111 | 0.0381818181818182 | 0.999919786096257 | no | yes | glycerophospholipids | PC | yes | no
741.530965611216 | 3.344079971313467 | -0.149251424583996 | GPE(36:3/2) | + | 2332246.75 | 2126421.25 | 2691185.5 | 2435170.75 | 1761201 | 2155768.5 | 1958616.125 | 2041189.5 | 1899231.625 | 2074587.5 | 2096213 | 2410997.5 | 843138.5625 | 831245.3125 | 757878.125 | 766045.625 | 943626.75 | 729296.0625 | 783311.6875 | 729704.125 | 2396256.0625 | 1979193.78125 | 2120257.40625 | 799576.90625 | 796484.65625 | 2165235.75 | 798030.78125 | 2.713223350368104 | 0.3685653080732664 | 0.0171390374331551 | 1 | no | yes | glycerophospholipids | PE | yes | no
741.567188678327 | 4.240862464904783 | 0.0698046103528061 | GPC(34:3/1) | + | 1383346.75 | 1563835.375 | 1400589 | 1457640.625 | 1281095.5 | 1139179.25 | 1218908.25 | 1185576.125 | 1030037.5625 | 917196.375 | 1306287.5 | 1020186.875 | 565487.9375 | 493265.125 | 533171.8125 | 510071.84375 | 442515.9375 | 427827.8125 | 425309 | 434935.65625 | 1451352.9375 | 1206189.78125 | 1068427.078125 | 525499.1796875 | 432647.1015625 | 1241989.932291667 | 479073.140625 | 2.592485002752114 | 0.3857302931119858 | 0.024144385026738 | 0.999946524064171 | no | yes | glycerophospholipids | PC | yes | no
743.07619076771 | 29.3525666300455 | -0.994137820363367 | NADP | - | 129772.84375 | 134908.84375 | 155351.234375 | 158402.9375 | 129803.78125 | 144405.890625 | 124266.2734375 | 150577.109375 | 106835.75 | 179591.34375 | 116443.75 | 172852.90625 | 124390.78125 | 183022.78125 | 170526.046875 | 132737.921875 | 158957.21875 | 130547.421875 | 149328.203125 | 132619.8125 | 144608.96484375 | 137263.263671875 | 143930.9375 | 152669.3828125 | 142863.1640625 | 141934.388671875 | 147766.2734375 | 0.9605330456676118 | 1.041088596077355 | 0.897326203208556 | 0.752860962566845 | no | yes | vitamins and cofactors | cofactor | yes | no
753.531375569421 | 4.83667742411295 | -0.690924251135317 | GPC(34:4/2) | + | 1837442.125 | 1755279 | 1750075.25 | 1821716.125 | 1893849.5 | 1897471.25 | 1834949.75 | 1736096.625 | 1597068.875 | 1683370.75 | 1779283.875 | 1948003.375 | 324376.84375 | 314552.9375 | 295115.75 | 336571.84375 | 362399.8125 | 330724.09375 | 339443.3125 | 331157.3125 | 1791128.125 | 1840591.78125 | 1751931.71875 | 317654.34375 | 340931.1328125 | 1794550.541666667 | 329292.73828125 | 5.449711861346712 | 0.183495939866605 | 0 | 1 | yes | yes | glycerophospholipids | PC | yes | no
755.546280116263 | 4.837834091186517 | 0.297645074611791 | GPC(34:3/2) | + | 11958896 | 11948115 | 11374424 | 11404630 | 11312820 | 10662544 | 10754663 | 10466371 | 10710661 | 10635113 | 12151488 | 11666934 | 7812090.5 | 6054086.5 | 5914925.5 | 6012873.5 | 6255886 | 6092145.5 | 5854066.5 | 6040045 | 11671516.25 | 10799099.5 | 11291049 | 6448494 | 6060535.75 | 11253888.25 | 6254514.875 | 1.799322325538478 | 0.5557647931149485 | 0.222593582887701 | 0.996844919786096 | no | yes | glycerophospholipids | PC | yes | yes
757.562095983694 | 4.841436614990233 | 0.0779890400604807 | GPC(34:2/2) | + | 11611783 | 11591485 | 11092536 | 11017160 | 9612582 | 9456462 | 9742385 | 9336018 | 11215228 | 9891449 | 14421025 | 11647602 | 12217652 | 9595648 | 9039378 | 9630341 | 11294999 | 11418265 | 10824283 | 10630913 | 11328241 | 9536861.75 | 11793826 | 10120754.75 | 11042115 | 10886309.58333333 | 10581434.875 | 1.028812227446926 | 0.9719946685330272 | 0.850347593582888 | 0.819358288770053 | no | yes | glycerophospholipids | PC | yes | yes
761.521317998839 | 3.55907168070475 | -0.832305638506505 | GPS(34:1/2) | - | 30861.4609375 | 26472.259765625 | 31275.46875 | 26396.734375 | 25278.62109375 | 18276.021484375 | 21952.189453125 | 17354.125 | 33659.7265625 | 30689.955078125 | 33471.31640625 | 28063.5703125 | 17115.390625 | 16174.69140625 | 15551.8623046875 | 11933.2646484375 | 19039.255859375 | 21618.90625 | 19959.53515625 | 19011.57421875 | 28751.48095703125 | 20715.2392578125 | 31471.14208984375 | 15193.80224609375 | 19907.31787109375 | 26979.28743489583 | 17550.56005859375 | 1.537232278902988 | 0.650519777475417 | 0.39096256684492 | 0.981978609625668 | no | yes | glycerophospholipids | PS | yes | no
763.515061185141 | 3.69273498535155 | 0.188191744408267 | GPE(38:6/2) | + | 422868.28125 | 454255.75 | 508365.25 | 487734.34375 | 383965.21875 | 432161.5 | 382130.375 | 464549 | 335606.28125 | 400360.15625 | 346330.1875 | 457596.03125 | 103518.3125 | 92816.96875 | 103355.890625 | 84114.9921875 | 97352.84375 | 84846.140625 | 97282.90625 | 79732.109375 | 468305.90625 | 415701.5234375 | 384973.1640625 | 95951.541015625 | 89803.5 | 422993.53125 | 92877.5205078125 | 4.554315499996788 | 0.2195719642173901 | 8.02139037433155e-05 | 1 | yes | yes | glycerophospholipids | PE | yes | no
765.530788727481 | 4.15690161387125 | 0.0864879553411849 | GPC(35:5/2) | + | 504425.34375 | 494733.59375 | 458250.09375 | 486700.03125 | 506134.0625 | 447948.0625 | 439088 | 473836.46875 | 442872.5625 | 445917 | 556961.5 | 560746.0625 | 136105.125 | 113766.1171875 | 104031.4296875 | 107065.9609375 | 129740.21875 | 113443.1328125 | 117433.6171875 | 115701.875 | 486027.265625 | 466751.6484375 | 501624.28125 | 115242.158203125 | 119079.7109375 | 484801.0651041667 | 117160.9345703125 | 4.137907117949969 | 0.2416680634666896 | 0.000374331550802139 | 1 | yes | yes | glycerophospholipids | PC | yes | no
767.547014733279 | 4.575694147745766 | -0.664106104442937 | GPC(35:4/2) | + | 425278.03125 | 400186 | 383252.40625 | 415741.15625 | 394121.71875 | 391836.3125 | 418185.6875 | 372893.9375 | 413643.0625 | 383531.15625 | 507899.375 | 457433.6875 | 159192.09375 | 127771.2734375 | 141576.296875 | 137720.703125 | 167435.640625 | 155430.625 | 161390.375 | 158374.984375 | 406114.3984375 | 394259.4140625 | 440626.8203125 | 141565.091796875 | 160657.90625 | 413666.8776041667 | 151111.4990234375 | 2.737494368578838 | 0.3652975551212356 | 0.0148930481283422 | 1 | no | yes | glycerophospholipids | PC | yes | no
769.562528827361 | 4.83908246358235 | -0.48568152544732 | GPC(35:3/2) | + | 1306537.125 | 1292407.125 | 1284160.25 | 1316696.25 | 1094304 | 1060332.875 | 1093786.75 | 1065583.375 | 1355221.75 | 1145746.5 | 1426431 | 1300119.125 | 965100.375 | 769404.0625 | 720995.625 | 741635.25 | 982523.1875 | 976137.875 | 925177 | 902681.625 | 1299950.1875 | 1078501.75 | 1306879.59375 | 799283.828125 | 946629.921875 | 1228443.84375 | 872956.875 | 1.407221684060854 | 0.7106200901582727 | 0.505106951871658 | 0.97144385026738 | no | yes | glycerophospholipids | PC | yes | no
769.598097801212 | 4.66880498250325 | 0.57532656860753 | GPC(36:3/1) | + | 582363.0625 | 543319.25 | 547441.125 | 635424.8125 | 485147.90625 | 433396.875 | 466325.125 | 445054.4375 | 418828.75 | 326413.96875 | 490168.53125 | 389574.53125 | 198633.078125 | 169613.03125 | 183369.171875 | 156363.8125 | 109014.7109375 | 95811.171875 | 109099.6484375 | 85967.9296875 | 577137.0625 | 457481.0859375 | 406246.4453125 | 176994.7734375 | 99973.365234375 | 480288.1979166667 | 138484.0693359375 | 3.468183742864847 | 0.2883353576803181 | 0.00131016042780749 | 1 | yes | yes | glycerophospholipids | PC | yes | no
775.515539839908 | 4.251178334554033 | -0.431929001563832 | GPC(36:7/2) | + | 2292111 | 2395265.5 | 2339448.25 | 2247226.25 | 2691135 | 2558887 | 2357724.75 | 2645286.75 | 1527613 | 1969232.375 | 1392058.375 | 2021293.75 | 94583.90625 | 91099.7421875 | 110694.6484375 | 93599.1875 | 111372.328125 | 82271.34375 | 82136.96875 | 72617.1328125 | 2318512.75 | 2563258.375 | 1727549.375 | 97494.37109375 | 87099.443359375 | 2203106.833333333 | 92296.9072265625 | 23.86977960079785 | 0.04189397710092702 | 0 | 1 | yes | yes | glycerophospholipids | PC | yes | no
777.530960711943 | 4.506171607971183 | -0.136039955943769 | GPC(36:6/2) | + | 20460308 | 19992022 | 19577278 | 19888286 | 19378448 | 19050958 | 17702494 | 18670386 | 16806068 | 18564142 | 19079134 | 20717948 | 2527356.75 | 2284602 | 2251273.25 | 2137967.75 | 2738622.75 | 2231667.75 | 2255918.25 | 2319820.5 | 19979473.5 | 18700571.5 | 18791823 | 2300299.9375 | 2386507.3125 | 19157289.33333333 | 2343403.625 | 8.174984935995962 | 0.1223243844275255 | 0 | 1 | yes | yes | glycerophospholipids | PC | yes | no
783.577473151783 | 4.8426257832845 | 0.423669142640732 | [NAME]) | + | 15721083 | 15731803 | 16030013 | 15531464 | 11970028 | 11980823 | 12613231 | 11802680 | 14033410 | 11996207 | 17123774 | 13744196 | 23900934 | 19966592 | 19073772 | 19981670 | 20744362 | 21026878 | 19798922 | 19486072 | 15753590.75 | 12091690.5 | 14224396.75 | 20730742 | 20264058.5 | 14023226 | 20497400.25 | 0.6841465663432122 | 1.461675098868121 | 0.99090909090909 | 0.344839572192513 | no | yes | glycerophospholipids | PC | yes | no
785.157638791395 | 28.17414154052733 | -0.642327621142164 | FAD | - | 24010.068359375 | 24277.890625 | 24106.98828125 | 24938.775390625 | 29044.087890625 | 23336.93359375 | 25175.37890625 | 21965.830078125 | 21255.07421875 | 26851.31640625 | 21595.419921875 | 25804.99609375 | 33415.51171875 | 35651.609375 | 31993.77734375 | 29566.14453125 | 31466.115234375 | 27231.9609375 | 26154.0546875 | 25980.775390625 | 24333.4306640625 | 24880.5576171875 | 23876.70166015625 | 32656.7607421875 | 27708.2265625 | 24363.56331380208 | 30182.49365234375 | 0.8072084299737834 | 1.238837409109415 | 0.964545454545455 | 0.576631016042781 | no | yes | vitamins and cofactors | cofactor | yes | no
785.593136099899 | 4.847421620686833 | 0.406181974048035 | GPC(36:2/2) | + | 16794600 | 17240782 | 16298372 | 16418139 | 11078285 | 11001333 | 11712877 | 11242464 | 13373327 | 10491794 | 17037572 | 12259387 | 34695896 | 33162506 | 28719508 | 31078276 | 32808966 | 32252076 | 29655182 | 29215868 | 16687973.25 | 11258739.75 | 13290520 | 31914046.5 | 30983023 | 13745744.33333333 | 31448534.75 | 0.4370869562796827 | 2.287874267655155 | 0.999839572192513 | 0.0308823529411765 | no | yes | glycerophospholipids | PC | yes | no
787.515339847051 | 3.271339988708483 | -0.171393073171449 | GPE(40:8/2) | + | 892195.5 | 877116.8125 | 940544.75 | 830444 | 748424 | 937018.75 | 807051.125 | 918016.375 | 582096.8125 | 722702.875 | 685280.1875 | 754760.125 | 157316.96875 | 155766.296875 | 139926.125 | 159103.71875 | 123802.1015625 | 129447.671875 | 133785.8125 | 130324.78125 | 885075.265625 | 852627.5625 | 686210 | 153028.27734375 | 129340.091796875 | 807970.9427083334 | 141184.1845703125 | 5.722814812206873 | 0.1747391856655891 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
789.531166768893 | 3.265404154459633 | -0.394958867513522 | GPE(40:7/2) | + | 470879.125 | 481581.40625 | 489934.65625 | 500084.125 | 373691.6875 | 452039.15625 | 395284.9375 | 440679.8125 | 315991.1875 | 385961.46875 | 325164.78125 | 360872.53125 | 155876.046875 | 142893.875 | 99918.8828125 | 148397.171875 | 139311.265625 | 100311.546875 | 132449.46875 | 133498.96875 | 485619.828125 | 415423.8984375 | 346997.4921875 | 136771.494140625 | 126392.8125 | 416013.7395833333 | 131582.1533203125 | 3.161627387041042 | 0.3162928067041756 | 0.00449197860962567 | 1 | yes | yes | glycerophospholipids | PE | yes | no
791.546154420428 | 3.266588325500484 | 0.442905792053369 | [NAME]) | + | 297832.46875 | 318455.875 | 357074 | 404776.4375 | 253707.46875 | 288762.09375 | 261451.015625 | 304081.5625 | 205667.90625 | 257770.40625 | 219611.8125 | 266545 | 137505.65625 | 119144.421875 | 119623.5859375 | 99820.34375 | 110583.71875 | 124238.5703125 | 103567.5390625 | 90263.5390625 | 344534.6953125 | 277000.53515625 | 237398.78125 | 119023.501953125 | 107163.341796875 | 286311.3372395833 | 113093.421875 | 2.531635637977581 | 0.395001549590627 | 0.0326737967914439 | 0.999946524064171 | no | yes | glycerophospholipids | PE | yes | no
793.562167851851 | 4.119267438252766 | -0.0161129293125021 | GPC(37:5/2) | + | 244667.734375 | 235082.5625 | 262778.5 | 250738.953125 | 214650.546875 | 223262.25 | 211200.125 | 258840.78125 | 222015.625 | 263761.15625 | 291769.03125 | 279732.25 | 108022.390625 | 96512.65625 | 85668.15625 | 73434.7578125 | 89817.203125 | 76725.59375 | 73561.359375 | 90494.984375 | 248316.9375 | 226988.42578125 | 264319.515625 | 90909.490234375 | 82649.78515625 | 246541.6263020833 | 86779.6376953125 | 2.841007785348251 | 0.3519877717890238 | 0.010427807486631 | 1 | no | yes | glycerophospholipids | PC | yes | no
795.578202184559 | 4.593491605122883 | -0.499077574457122 | GPC(37:4/2) | + | 278945.84375 | 296717.03125 | 294757.65625 | 271046.875 | 226059.296875 | 264332.53125 | 251077.5 | 237340.609375 | 278249.375 | 249378.921875 | 343851.375 | 283281.375 | 178771.25 | 159629.0625 | 150246.015625 | 141687.234375 | 202136.859375 | 175191.25 | 167792.984375 | 174843.609375 | 285366.8515625 | 244702.484375 | 288690.26171875 | 157583.390625 | 179991.17578125 | 272919.8658854167 | 168787.283203125 | 1.616945665017752 | 0.6184499712233812 | 0.348128342245989 | 0.990133689839572 | no | yes | glycerophospholipids | PC | yes | no
797.593481070601 | 4.436655858357733 | -0.0324435969344488 | GPC(37:3/2) | + | 295832.09375 | 371672.34375 | 384135.03125 | 283954.40625 | 342682.28125 | 244274.6875 | 261360.453125 | 295746.84375 | 271727.625 | 185234.609375 | 280371.8125 | 310077.90625 | 528903.4375 | 500643.875 | 421009.46875 | 431448.375 | 498922.375 | 497972.34375 | 471672.125 | 489686.21875 | 333898.46875 | 286016.06640625 | 261852.98828125 | 470501.2890625 | 489563.265625 | 293922.5078125 | 480032.27734375 | 0.6122973843319764 | 1.6331933233571 | 0.996550802139037 | 0.21168449197861 | no | yes | glycerophospholipids | PC | yes | no
799.608968092055 | 4.70263328552245 | 0.171541348890768 | GPC(37:2/2) | + | 208440.703125 | 244796.34375 | 230626.484375 | 226951.921875 | 132702.359375 | 145944.265625 | 157194.6875 | 127743.5703125 | 161053.59375 | 107814.734375 | 199316.546875 | 157158.328125 | 698512.125 | 684784.375 | 592778.9375 | 624630.6875 | 696414.125 | 698534.4375 | 593941 | 605544.75 | 227703.86328125 | 140896.220703125 | 156335.80078125 | 650176.53125 | 648608.578125 | 174978.6282552083 | 649392.5546875 | 0.2694496987872172 | 3.711267834037157 | 1 | 0.000641711229946524 | yes | yes | glycerophospholipids | PC | yes | yes
801.552375046607 | 3.5710183461507 | -0.487475766011846 | GPG(37:4/2) | - | 553936.5 | 540476.9375 | 601027.125 | 514394.46875 | 563306.1875 | 409602.9375 | 422428.78125 | 429795.3125 | 661864.375 | 592058.875 | 493388.96875 | 478909.15625 | 276248.71875 | 255957.625 | 252589.859375 | 197753.1875 | 277462.59375 | 246107.53125 | 251941.4375 | 231065.53125 | 552458.7578125 | 456283.3046875 | 556555.34375 | 245637.34765625 | 251644.2734375 | 521765.8020833333 | 248640.810546875 | 2.098472092878604 | 0.4765371926525065 | 0.104411764705882 | 0.999705882352941 | no | no | glycerophospholipids | PG | no | no
803.546273293975 | 4.11431162516275 | 0.288355413718229 | GPC(38:7/2) | + | 1965781.25 | 1992434.625 | 1968357.625 | 1952220.625 | 1903042.625 | 1780004 | 1627935.375 | 1754076.875 | 1536133.125 | 1858125.875 | 1735588.25 | 1911881.25 | 653174.5625 | 642320.875 | 617565.5 | 583589.0625 | 655457.125 | 634022.3125 | 537247.625 | 643009.6875 | 1969698.53125 | 1766264.71875 | 1760432.125 | 624162.5 | 617434.1875 | 1832131.791666667 | 620798.34375 | 2.951251094839389 | 0.3388393490979531 | 0.00807486631016043 | 1 | no | yes | glycerophospholipids | PC | yes | no
803.568122224438 | 3.590635007222483 | -0.60710598264305 | GPT(36:1/2) | - | 416452.46875 | 398975 | 477278.875 | 377089.15625 | 387143.40625 | 268649.53125 | 281971.8125 | 285045.59375 | 583733.25 | 384005.28125 | 453805.4375 | 368652.75 | 352019.21875 | 352095.125 | 328065.1875 | 229613.375 | 406750.40625 | 380950.875 | 363200.46875 | 349275.0625 | 417448.875 | 305702.5859375 | 447549.1796875 | 315448.2265625 | 375044.203125 | 390233.546875 | 345246.21484375 | 1.130305069533087 | 0.8847169025023356 | 0.771631016042781 | 0.864144385026738 | no | no | glycerophospholipids | PT | no | yes
805.561772644135 | 4.379196637471517 | 0.474725758082408 | GPC(38:6/2) | + | 8321810.5 | 8222809 | 7917162 | 7958953.5 | 6923408 | 6710019.5 | 6654971 | 6762359 | 6486784.5 | 7363796.5 | 7449410.5 | 7992757 | 4098936 | 3328959 | 3398393 | 3245058 | 3154963 | 3273178.5 | 2985888.75 | 3209539.25 | 8105183.75 | 6762689.375 | 7323187.125 | 3517836.5 | 3155892.375 | 7397020.083333333 | 3336864.4375 | 2.216757744247839 | 0.4511092845372271 | 0.0753475935828877 | 0.999866310160428 | no | yes | glycerophospholipids | PC | yes | yes
807.577157358533 | 4.389809964497884 | 0.80211588545319 | GPC(38:5/2) | + | 6334624 | 6127528.5 | 6758046 | 6150804 | 4978924.5 | 5377208 | 5347872.5 | 5389452.5 | 5844127.5 | 5670307.5 | 7120581 | 6478862.5 | 3779603.25 | 3300138.5 | 3304000 | 3042642.5 | 3577566.75 | 3661710.5 | 3340965.5 | 3726964.5 | 6342750.625 | 5273364.375 | 6278469.625 | 3356596.0625 | 3576801.8125 | 5964861.541666667 | 3466698.9375 | 1.720617119976449 | 0.5811868244189546 | 0.276550802139037 | 0.994358288770054 | no | yes | glycerophospholipids | PC | yes | yes
811.609094104847 | 4.84748578389485 | 0.0137421234887828 | GPC(38:3/2) | + | 1844285.125 | 1655951.625 | 1730518.75 | 1724568.875 | 847848.0625 | 950665.625 | 1081173.75 | 948105.6875 | 989100.6875 | 804911.1875 | 1236387.25 | 961780 | 6694118.5 | 6376884 | 5661602.5 | 6018713 | 5176681.5 | 5184677 | 4742275.5 | 4653315 | 1738831.09375 | 956948.28125 | 998044.78125 | 6187829.5 | 4939237.25 | 1231274.71875 | 5563533.375 | 0.2213116441940999 | 4.51851507245121 | 1 | 0.000133689839572193 | yes | yes | glycerophospholipids | PC | yes | no
813.530769671029 | 4.121448789324067 | 0.110026518365693 | GPE(42:9/2) | + | 141192.140625 | 119309.515625 | 164344.546875 | 137344.546875 | 138219.953125 | 116095.0859375 | 134369.796875 | 123650.046875 | 129878.2578125 | 126894.828125 | 133933.4375 | 161037.640625 | 0 | 0 | 0 | 0 | 60010.734375 | 0 | 31340.859375 | 0 | 140547.6875 | 128083.720703125 | 137936.041015625 | 0 | 22837.8984375 | 135522.4830729167 | 11418.94921875 | 11.86820962916515 | 0.08425870718887386 | 0 | 1 | yes | yes | glycerophospholipids | PE | yes | no
813.62421491945 | 4.853519948323567 | 0.664191823807879 | GPC(38:2/2) | + | 1015670.25 | 1075170.75 | 1120753.875 | 903001.875 | 290604.40625 | 424630.375 | 414085.96875 | 409413.84375 | 350209.03125 | 275574.75 | 521285.75 | 296833.59375 | 6467195.5 | 6731703 | 6139262 | 6183584 | 5119334.5 | 5161915.5 | 4718440 | 4314163 | 1028649.1875 | 384683.6484375 | 360975.78125 | 6380436.125 | 4828463.25 | 591436.2057291666 | 5604449.6875 | 0.1055297555883655 | 9.476000341559098 | 1 | 0 | yes | yes | glycerophospholipids | PC | yes | no
817.561535593824 | 3.767199172973617 | 0.75770559090193 | GPE(42:7/2) | + | 231218.765625 | 211397.9375 | 245621.359375 | 223635.375 | 236172.828125 | 205634.734375 | 181085.328125 | 185544.46875 | 182510.109375 | 195662.484375 | 205812.96875 | 253312.875 | 72300.6953125 | 87124.046875 | 75862.640625 | 77078.15625 | 107452.3203125 | 80707.140625 | 82567.140625 | 77265.4921875 | 227968.359375 | 202109.33984375 | 209324.609375 | 78091.384765625 | 86998.0234375 | 213134.1028645833 | 82544.7041015625 | 2.582044544036943 | 0.3872899878158307 | 0.0251871657754011 | 0.999946524064171 | no | yes | glycerophospholipids | PE | yes | no
818.510493191731 | 5.1280874633789 | -0.865045528721738 | GPG(40:8/2) | - | 112681.65625 | 113462.2578125 | 124529.640625 | 103491.4609375 | 115749.9375 | 123758.390625 | 107031.21875 | 107662.671875 | 137016.71875 | 134153.046875 | 117155.2890625 | 151383.015625 | 160401.984375 | 161566.09375 | 124151.71875 | 136119.671875 | 120885.3828125 | 107561.0390625 | 106467.1484375 | 91361.140625 | 113541.25390625 | 113550.5546875 | 134927.017578125 | 145559.8671875 | 106568.677734375 | 120672.9420572917 | 126064.2724609375 | 0.957233478618485 | 1.044677210248891 | 0.879866310160428 | 0.774973262032086 | no | no | glycerophospholipids | PG | no | no
819.577253324869 | 3.894775009155267 | 0.673279152793187 | GPC(39:6/2) | + | 400971.25 | 383767.25 | 396923.09375 | 354860.59375 | 338146.09375 | 302536.71875 | 310623.125 | 298682.3125 | 275699.5 | 401907.9375 | 340746.84375 | 322242.0625 | 210267.515625 | 226729.21875 | 229487.328125 | 232689.203125 | 209559.546875 | 235707.1875 | 192426.984375 | 212509.40625 | 384130.546875 | 312497.0625 | 335149.0859375 | 224793.31640625 | 212550.78125 | 343925.5651041667 | 218672.048828125 | 1.572791616245798 | 0.6358121379022654 | 0.380374331550802 | 0.987914438502674 | no | yes | glycerophospholipids | PC | yes | no
820.524888467682 | 5.126549097696934 | 0.666329251158109 | GPG(40:7/2) | - | 112971.765625 | 114644.859375 | 126581.5234375 | 99162.0703125 | 111055.328125 | 117240.71875 | 98339.4140625 | 111439.3671875 | 147815.484375 | 141931.875 | 118538.6171875 | 165262.75 | 260230.15625 | 252120.71875 | 219958.203125 | 227259.359375 | 185201.15625 | 176324.25 | 165648.96875 | 160960.6875 | 113340.0546875 | 109518.70703125 | 143387.181640625 | 239892.109375 | 172033.765625 | 122081.9811197917 | 205962.9375 | 0.5927376187271153 | 1.687087116467262 | 0.996604278074866 | 0.210588235294118 | no | no | glycerophospholipids | PG | no | no
822.672970211411 | 3.0437447865804 | 0.964430022410781 | TAG(50:6) | + | 175293.640625 | 148001.359375 | 132995.828125 | 168015.75 | 85777.609375 | 154930 | 121830.6953125 | 153076.875 | 126665.0703125 | 146729.46875 | 131131.5 | 131951.40625 | 29296.74609375 | 32945.03515625 | 0 | 38884.94921875 | 0 | 0 | 0 | 40424.30078125 | 156076.64453125 | 128903.794921875 | 134119.361328125 | 25281.6826171875 | 10106.0751953125 | 139699.93359375 | 17693.87890625 | 7.895382032054252 | 0.126656315798289 | 0 | 1 | yes | yes | glycerolipids | acylglycerols | yes | no
825.53080271339 | 3.504022483825683 | 0.0632602514441488 | GPC(40:10/2) | + | 1439993.5 | 1569599.875 | 1574311.625 | 1428265.125 | 1960408 | 1509127 | 1716663.875 | 1657151.125 | 1047369.4375 | 1480625.5 | 881177.1875 | 1281384.5 | 131680.328125 | 157445.484375 | 112008.1171875 | 142707.921875 | 138521.703125 | 113199.0078125 | 80282.1640625 | 92084.0546875 | 1503042.53125 | 1710837.5 | 1172639.15625 | 135960.462890625 | 106021.732421875 | 1462173.0625 | 120991.09765625 | 12.08496402482608 | 0.08274745360811213 | 0 | 1 | yes | yes | glycerophospholipids | PC | yes | no
827.546372742451 | 3.635800832112617 | 0.159820032088278 | GPC(40:9/2) | + | 17353400 | 19412828 | 18753776 | 16837534 | 18949458 | 15915540 | 16259708 | 16430882 | 15227226 | 19005800 | 14582572 | 18874436 | 4943040.5 | 5143047.5 | 4784395.5 | 4786923.5 | 4512806 | 4503493.5 | 3569970.25 | 3905556.25 | 18089384.5 | 16888897 | 16922508.5 | 4914351.75 | 4122956.5 | 17300263.33333333 | 4518654.125 | 3.828631901171089 | 0.2611899043347896 | 0.000614973262032086 | 1 | yes | yes | glycerophospholipids | PC | yes | no
828.274660885461 | 15.16544494628905 | 0.134267934284559 | amylopectin,  maltopentaose | + | 174875 | 161232.875 | 65234.7578125 | 111004.8671875 | 61198.9453125 | 67600.609375 | 162702.96875 | 77950.1875 | 67680.375 | 59259.671875 | 83297.5859375 | 96609.546875 | 141372.15625 | 108143.4140625 | 98668.734375 | 117552.6953125 | 113452.6640625 | 130147 | 104772.0546875 | 129041.734375 | 128086.875 | 92363.177734375 | 76711.794921875 | 116434.25 | 119353.36328125 | 99053.94921875 | 117893.806640625 | 0.8401963770725935 | 1.190197943347713 | 0.961791443850267 | 0.467299465240642 | no | no | carbohydrates | polysaccharides | no | yes
829.562237709295 | 3.6537575149536 | -0.0996237052513081 | GPC(40:8/2) | + | 21041766 | 22338334 | 22073282 | 20372586 | 21335654 | 18999044 | 17897514 | 19313550 | 17831556 | 20920918 | 18935418 | 22828418 | 7645973.5 | 8062153.5 | 7225932 | 7369124.5 | 7845966 | 8304780.5 | 6451589 | 7323516.5 | 21456492 | 19386440.5 | 20129077.5 | 7575795.875 | 7481463 | 20324003.33333333 | 7528629.4375 | 2.699562184864585 | 0.370430437056282 | 0.0179144385026738 | 1 | no | yes | glycerophospholipids | PC | yes | no
833.593012873067 | 4.143978309631334 | 0.530619248375157 | GPC(40:6/2) | + | 5677208 | 5543635.5 | 5915387 | 5577904 | 4470610.5 | 4121568.75 | 4103081.75 | 3997987.25 | 3529000 | 4230137 | 4251933 | 4232451.5 | 6059850 | 5632842 | 5472901 | 5569694.5 | 4241441.5 | 4568220 | 4200345 | 3900833.5 | 5678533.625 | 4173312.0625 | 4060880.375 | 5683821.875 | 4227710 | 4637575.354166667 | 4955765.9375 | 0.9357938636839963 | 1.068611409849643 | 0.906310160427807 | 0.736791443850267 | no | yes | glycerophospholipids | PC | yes | yes
835.609470610699 | 4.65065077463785 | -0.437229102391212 | GPC(40:5/2) | + | 2812874.5 | 2732908.5 | 2821325.5 | 2722540.5 | 2089244.75 | 1972665.875 | 2134636 | 1940178.5 | 1836791.25 | 1820546 | 2155434.25 | 1655675 | 2940692.5 | 2553099.5 | 2303658.25 | 2483272.25 | 1962246 | 1972777.75 | 1853493.75 | 1995091 | 2772412.25 | 2034181.28125 | 1867111.625 | 2570180.625 | 1945902.125 | 2224568.385416667 | 2258041.375 | 0.9851760955516887 | 1.015046959132732 | 0.874251336898396 | 0.778743315508021 | no | yes | glycerophospholipids | PC | yes | no
839.641002269103 | 4.862400792439767 | -0.710878677919655 | GPC(40:3/2) | + | 149391.78125 | 175406.421875 | 163406.15625 | 163710.296875 | 108960.109375 | 152178.640625 | 141775.46875 | 141291.59375 | 136171.375 | 109995.84375 | 167485.171875 | 128693.828125 | 335580.34375 | 451168.40625 | 344773.125 | 378304.59375 | 269123.28125 | 318735.6875 | 268706.375 | 249880.515625 | 162978.6640625 | 136051.453125 | 135586.5546875 | 377456.6171875 | 276611.46484375 | 144872.2239583333 | 327034.041015625 | 0.4429882085315139 | 2.257396428936461 | 0.999786096256684 | 0.0411764705882353 | no | yes | glycerophospholipids | PC | yes | no
841.65541227353 | 4.485205815633133 | 0.325111952080504 | GPC(40:2/2) | + | 73834.5 | 77898.5703125 | 91134.5 | 75626.1875 | 58296.12109375 | 61704.1796875 | 72463.9375 | 65387.55078125 | 50031.71484375 | 30352.15234375 | 61605.640625 | 81148.640625 | 308463.75 | 344828.6875 | 309921.375 | 326438.21875 | 237072.359375 | 249404.875 | 227484.09375 | 216773.84375 | 79623.439453125 | 64462.947265625 | 55784.537109375 | 322413.0078125 | 232683.79296875 | 66623.64127604167 | 277548.400390625 | 0.2400433264334247 | 4.165914607408787 | 1 | 0.000240641711229947 | yes | yes | glycerophospholipids | PC | yes | no
843.732078184844 | 2.872093353271483 | -0.260891529625425 | SM(44:1) | - | 16772.025390625 | 10027.109375 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12901.982421875 | 14276.1298828125 | 16974.279296875 | 21314.537109375 | 19615.310546875 | 16575.11328125 | 13209.443359375 | 15038.15625 | 6699.78369140625 | 0 | 0 | 16366.73217773438 | 16109.505859375 | 2233.26123046875 | 16238.11901855469 | 0.1375320151254518 | 7.271034304905919 | 1 | 0 | yes | no | SL and sphingoid bases | sphingomyelins | no | no
845.747018167847 | 2.884366633097317 | 0.49472196571554 | SM(44:0) | - | 20584.384765625 | 10835.4658203125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20056.953125 | 11455.1728515625 | 21012.64453125 | 31387.09765625 | 23096.177734375 | 22329.51171875 | 14567.681640625 | 18714.05078125 | 7854.962646484375 | 0 | 0 | 20977.96704101562 | 19676.85546875 | 2618.320882161458 | 20327.41125488281 | 0.1288073945733014 | 7.763529441090606 | 1 | 0 | yes | no | SL and sphingoid bases | sphingomyelins | no | no
853.561730358478 | 3.536195004781083 | 0.497569812646446 | GPC(42:10/2) | + | 302091.875 | 315420.15625 | 284247.78125 | 293547.15625 | 248321.046875 | 265461.34375 | 237003.84375 | 253404.359375 | 202914.546875 | 249917.59375 | 185305.53125 | 248631.4375 | 215316.09375 | 236484.140625 | 217918.234375 | 197136.734375 | 184844.34375 | 245359.140625 | 175378.34375 | 179360.546875 | 298826.7421875 | 251047.6484375 | 221692.27734375 | 216713.80078125 | 196235.59375 | 257188.8893229167 | 206474.697265625 | 1.245619403873246 | 0.8028134411606839 | 0.667058823529412 | 0.934652406417112 | no | yes | glycerophospholipids | PC | yes | no
855.57719084831 | 3.598440844217933 | 0.717972352032539 | [NAME]) | + | 356340.1875 | 355963.6875 | 395702.1875 | 370370.03125 | 316773.03125 | 284487 | 244988.125 | 295217.53125 | 235797.765625 | 338021.15625 | 217021.71875 | 342323 | 408366.875 | 399955.3125 | 348862.46875 | 408034.78125 | 317039.40625 | 417769.46875 | 282163.9375 | 313613.4375 | 369594.0234375 | 285366.421875 | 283290.91015625 | 391304.859375 | 332646.5625 | 312750.4518229167 | 361975.7109375 | 0.8640094966949793 | 1.157394685851502 | 0.947005347593583 | 0.629465240641711 | no | yes | glycerophospholipids | PC | yes | no
857.592830140833 | 3.61631417592365 | 0.728845308443994 | GPC(42:8/2) | + | 228221.6875 | 232808.640625 | 291619.84375 | 255909.9375 | 192135.59375 | 209577.15625 | 174139.515625 | 213999.59375 | 157549.953125 | 197812.28125 | 179744.28125 | 204481.546875 | 300699.09375 | 338152.1875 | 305507.40625 | 262092.171875 | 242513.5 | 275353.59375 | 221589.9375 | 261345.109375 | 252140.02734375 | 197462.96484375 | 184897.015625 | 301612.71484375 | 250200.53515625 | 211500.0026041667 | 275906.625 | 0.7665636974254122 | 1.304523033583 | 0.977433155080214 | 0.492085561497326 | no | yes | glycerophospholipids | PC | yes | no
860.542035633449 | 5.165410817464183 | -0.646605448846452 | GPI(36:3/2) | - | 200783.40625 | 200428.203125 | 187334.265625 | 185185.609375 | 136646.703125 | 149754.234375 | 141182.984375 | 148923.375 | 150378.765625 | 152703.421875 | 129846.1953125 | 147532.03125 | 100424.6328125 | 96094.71875 | 100013.46875 | 105030.828125 | 89362.984375 | 89283.015625 | 80224.078125 | 73354.9453125 | 193432.87109375 | 144126.82421875 | 145115.103515625 | 100390.912109375 | 83056.255859375 | 160891.599609375 | 91723.583984375 | 1.754091942556264 | 0.5700955438759299 | 0.24216577540107 | 0.99548128342246 | no | no | glycerophospholipids | PI | yes | no
862.557559862461 | 5.168416697184233 | -0.499208141573188 | [NAME]) | - | 754641.9375 | 679401.0625 | 667776.5625 | 701642.75 | 444221.03125 | 611621.8125 | 567245.75 | 550794.9375 | 574687.1875 | 585682.5625 | 567843.625 | 605451.5 | 415931.375 | 408274.3125 | 390167.0625 | 444344.46875 | 391162.15625 | 377106.09375 | 343457.09375 | 344091 | 700865.578125 | 543470.8828125 | 583416.21875 | 414679.3046875 | 363954.0859375 | 609250.8932291666 | 389316.6953125 | 1.56492362275943 | 0.6390088215530288 | 0.384866310160428 | 0.987085561497326 | no | no | glycerophospholipids | PI | yes | no
867.671220381542 | 4.706214205423984 | 0.559121213190739 | [NAME]) | + | 94520.140625 | 85450.09375 | 105438.328125 | 84732.4140625 | 58257.95703125 | 61094.52734375 | 61995.74609375 | 71892.6328125 | 67863.8125 | 42652.53515625 | 81695.640625 | 43493.328125 | 170242.34375 | 192710.359375 | 144461.609375 | 190225.40625 | 124223.78125 | 141105.640625 | 138101.109375 | 90345.7421875 | 92535.244140625 | 63310.2158203125 | 58926.3291015625 | 174409.9296875 | 123444.068359375 | 71590.59635416667 | 148926.9990234375 | 0.4807093194894771 | 2.080259232465099 | 0.999438502673797 | 0.0644919786096257 | no | yes | glycerophospholipids | PC | yes | no
869.687610644983 | 4.7427599843343 | -0.293284134320912 | GPC(42:2/2) | + | 71722.7109375 | 74043.15625 | 81413.46875 | 82970.515625 | 44679.3359375 | 76991.484375 | 44587.78515625 | 62648.69140625 | 53849.828125 | 35029.53125 | 76814.1171875 | 46384.24609375 | 160102.8125 | 192615.09375 | 224482.984375 | 194718.765625 | 141384.40625 | 151974.15625 | 121975.6796875 | 114169.09375 | 77537.462890625 | 57226.82421875 | 53019.4306640625 | 192979.9140625 | 132375.833984375 | 62594.57259114584 | 162677.8740234375 | 0.3847761901666335 | 2.598913408771301 | 0.999866310160428 | 0.0139839572192513 | no | yes | glycerophospholipids | PC | yes | no
874.704414121169 | 3.012793852153567 | 0.566227291848645 | TAG(54:8) | + | 271295.03125 | 265876.96875 | 244991.75 | 267949.875 | 205955.609375 | 222951.796875 | 221772.328125 | 197161.359375 | 241998.4375 | 184464.015625 | 261627.140625 | 209784.40625 | 119883.40625 | 141265.84375 | 134235.4375 | 81308.0546875 | 188666.65625 | 117116.28125 | 0 | 132995.703125 | 262528.40625 | 211960.2734375 | 224468.5 | 119173.185546875 | 109694.66015625 | 232985.7265625 | 114433.9228515625 | 2.035984791543994 | 0.491162804434137 | 0.0332620320855615 | 0.99909090909091 | no | yes | glycerolipids | acylglycerols | yes | no
877.561716088253 | 3.505210024515783 | 0.500223242546695 | GPC(44:12/2) | + | 319106.25 | 347027.6875 | 325139 | 337891.875 | 276047.46875 | 231507.078125 | 262872.75 | 236985.296875 | 204226.078125 | 290471.53125 | 184111.53125 | 239918.453125 | 279905.75 | 282195.71875 | 274962.25 | 269735.125 | 207666.34375 | 212141.71875 | 161078.078125 | 187656.3125 | 332291.203125 | 251853.1484375 | 229681.8984375 | 276699.7109375 | 192135.61328125 | 271275.4166666667 | 234417.662109375 | 1.157231132780833 | 0.8641316083477585 | 0.719197860962567 | 0.900427807486631 | no | yes | glycerophospholipids | PC | yes | no
879.577405951031 | 3.502830047607417 | 0.453829651024728 | GPC(44:11/2) | + | 340866.59375 | 364001.78125 | 338063.4375 | 335053.6875 | 265195.65625 | 224976.953125 | 301384.53125 | 218936.5625 | 173296.984375 | 249154.40625 | 170025.171875 | 225075.1875 | 263625.46875 | 274582.125 | 227593.890625 | 232758.140625 | 177481.75 | 237166.875 | 152422.171875 | 204855.96875 | 344496.375 | 252623.42578125 | 204387.9375 | 249639.90625 | 192981.69140625 | 267169.24609375 | 221310.798828125 | 1.207212876680454 | 0.8283543187095223 | 0.685053475935829 | 0.90951871657754 | no | yes | glycerophospholipids | PC | yes | no
990.327840510722 | 15.77699996948242 | -0.3385071513235 | maltohexaose | + | 211985.359375 | 177702.671875 | 151599.625 | 146433.34375 | 179234.625 | 136222.78125 | 83690.421875 | 116848.3359375 | 232584.953125 | 177069.125 | 240708.28125 | 255823.484375 | 276496.46875 | 242934.03125 | 173912.734375 | 176254.46875 | 224792.5625 | 189019.515625 | 138271.25 | 199947.59375 | 171930.25 | 128999.041015625 | 226546.4609375 | 217399.42578125 | 188007.73046875 | 175825.2506510417 | 202703.578125 | 0.8674008237911645 | 1.152869553004667 | 0.936310160427807 | 0.606631016042781 | no | no | carbohydrates | polysaccharides | no | no