,,,,,,,,,,,,,GROUP,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2
,,,,,,,,,,,,,PATIENT_ID,FLAGS_0002,FLAGS_0002,FLAGS_0002,FLAGS_0002,LILAC_0017,LILAC_0017,LILAC_0017,LILAC_0017,SCOPE_0021,SCOPE_0021,SCOPE_0021,XEROX_0022,XEROX_0022,XEROX_0022,HUMOR_0045,HUMOR_0045,HUMOR_0045,IMAGE_0099,IMAGE_0099,IMAGE_0099,IMAGE_0099,REMIX_0013,REMIX_0013,REMIX_0013,REMIX_0013,BLUSH_0014,BLUSH_0014,BLUSH_0014,BLUSH_0014,VIDEO_0033,VIDEO_0033,VIDEO_0033,VIDEO_0033,KAYAK_0046,KAYAK_0046,KAYAK_0046,KAYAK_0046,LAKES_0052,LAKES_0052,LAKES_0052,RELIC_0054,RELIC_0054,RELIC_0054,RELIC_0054,VISTA_0055,VISTA_0055,VISTA_0055,VISTA_0055,SHAWL_0065,SHAWL_0065,SHAWL_0065,QUART_0066,QUART_0066,QUART_0066,VENUE_0067,VENUE_0067,VENUE_0067,VENUE_0067,MAGIC_0069,MAGIC_0069,MAGIC_0069,MAGIC_0069,PATCH_0098,PATCH_0098,PATCH_0098,FENCE_0101,FENCE_0101,FENCE_0101,FENCE_0101,RADIO_0001,RADIO_0001,RADIO_0001,TANGO_0016,TANGO_0016,TANGO_0016,INTRO_0038,INTRO_0038,INTRO_0038,INTRO_0038,POETS_0074,POETS_0074,POETS_0074,POETS_0074,IVORY_0084,IVORY_0084,IVORY_0084,IVORY_0084,WALTZ_0089,WALTZ_0089,WALTZ_0089,WALTZ_0089,DAISY_0100,DAISY_0100,DAISY_0100,JUROR_0020,JUROR_0020,JUROR_0020,JUROR_0020,ELBOW_0027,ELBOW_0027,ELBOW_0027,ELBOW_0027,LASSO_0036,LASSO_0036,RODEO_0042,RODEO_0042,RODEO_0042,RODEO_0042,TOPAZ_0048,TOPAZ_0048,FOGGY_0051,FOGGY_0051,FOGGY_0051,FOGGY_0051,NURSE_0059,NURSE_0059,NURSE_0059,GLASS_0061,GLASS_0061,HUMAN_0070,HUMAN_0070,HUMAN_0070,HUMAN_0070,ORBIT_0073,ORBIT_0073,FILMS_0082,FILMS_0082,FILMS_0082,EAGLE_0102,EAGLE_0102,EAGLE_0102
,,,,,,,,,,,,,SAMPLE_ORDER,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131
,,,,,,,,,,,,,TIME,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T0,T3,T12,T0,T3,T12,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T0,T12,T36,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T0,T3,T12,T36,T0,T3,T12,T0,T3,T12,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T12,T0,T3,T12,T36,T0,T3,T12,T36,T0,T3,T0,T3,T12,T36,T0,T3,T0,T3,T12,T36,T0,T3,T12,T0,T12,T0,T3,T12,T36,T0,T3,T0,T3,T12,T0,T3,T12
,,,,,,,,,,,,,TIME_POINT,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,12 Month,BASELINE,12 Month,BASELINE,3 Mo/10%,12 Month,36 Month,BASELINE,3 Mo/10%,BASELINE,3 Mo/10%,12 Month,BASELINE,3 Mo/10%,12 Month
PATHWAY_SORTORDER,BIOCHEMICAL,SUPER_PATHWAY,SUB_PATHWAY,COMP_ID,PLATFORM,CHEMICAL_ID,RI,MASS,CAS,PUBCHEM,CHEMSPIDER,KEGG,                               Group   HMDB_ID,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T0,1_T3,1_T12,1_T0,1_T3,1_T12,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T0,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T36,1_T0,1_T3,1_T12,1_T0,1_T3,1_T12,1_T36,2_T0,2_T3,2_T12,2_T0,2_T3,2_T12,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T12,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T12,2_T0,2_T12,2_T0,2_T3,2_T12,2_T36,2_T0,2_T3,2_T0,2_T3,2_T12,2_T0,2_T3,2_T12
3864,"1,2,3-benzenetriol sulfate (2)",Xenobiotics,Chemical,48762,LC/MS Neg,100006374,1709,204.98123,,,,,,627199,1071700,1545509,68241,,159377,254576,731276,53906,26857,,295417,170045,251140,760497,124210,20159,55543,84817,26343,59627,5153607,4027855,809266,130910,192659,320446,48243,,,,32921,183157,,,,236469,172665,30252,,202982,106310,104317,34017,1394622,806320,116474,6769524,96634,1186563,,,12304,,33894,,30481,88440,464063,988323,71480,1024745,7273052,822192,36733,7218599,1927872,5917417,6637827,3858658,190065,1633038,129020,62459,59279,182043,22041,242061,1085682,1811790,92156,362384,,1507928,357984,257261,201195,88061,649634,520982,67827,2527527,,,177148,529144,1022604,548716,4583469,325627,297920,296597,132087,121277,3617038,2630560,1888900,2881472,53956,28551,701511,5840510,1540680,531213,102726,75612,279846,137745,353993,129757,69641,47330,152668,367696,81048,75525,157693,1278906,1758135,2132101,1083039
1575,"1,2-dilinoleoyl-GPC (18:2/18:2)",Lipid,Phospholipid Metabolism,52603,LC/MS Pos Late,100008903,2006,782.56944,998-06-1,5288075,4450312,,,16495419,14085893,30132700,21248108,10656614,8047773,27550916,14643439,10277802,6670015,5956513,5883842,4297893,8601490,10721168,8562300,10102438,20698572,1932390,7171586,27309658,18541964,7698250,21129004,24734976,9708787,4958592,14169218,19956362,15230019,3708376,22474720,28295890,6860459,2830491,7920245,16990438,9584337,8040509,11336926,14430001,6121898,23742946,18875588,16151805,4918917,20388066,27014192,10974616,5623132,19117206,37363208,24275780,26565030,10632202,2393764,5888170,13926114,8212447,8396971,23887014,12152349,31283102,15162994,9144992,21606320,7284038,24264728,19234156,16139208,13568104,14866077,22051340,14096361,18781372,12320427,19169816,14181269,33299588,8529558,21138136,18202404,6494284,13382644,11113339,24708344,20820820,17929296,11837557,19040924,14892176,12257604,10244835,14962585,25261236,30312514,29631502,19943504,15429770,12866321,12089590,20226990,11185039,8662761,8809121,1892802,4926142,7380977,40008440,37870416,17345270,17443636,19633648,23224836,10186422,8369655,9738307,16755632,15819001,15724908,15602052,18615102,12359677,24536650,12944583,12179904,7446701,15517899,24763428,16155388,22703596
1506,"1,2-dipalmitoyl-GPC (16:0/16:0)",Lipid,Phospholipid Metabolism,19130,LC/MS Pos Late,100000657,2365,734.56944,63-89-8,452110,398235,,HMDB00564,16644730,29147918,18459132,15039372,16079960,22073916,23643476,24600718,14434918,18333732,13678556,14140103,19926130,13153398,16000577,18380356,17904424,14320452,12949463,20972368,18837556,19606940,13759765,19085778,18355816,15146401,16501761,24388752,27331346,15579238,21639484,20896462,27356636,20174434,14913642,19736596,25947696,15480188,22678200,21366436,17229230,15998102,17561524,16655836,36781816,50608564,27697678,28129012,28497674,25021924,22405496,26641956,26362392,28332764,20500048,25013240,24977078,27845340,19030964,20202304,30499354,22630270,28008538,27539308,22589850,22766750,28701780,23483602,20976788,22863480,17326178,17671936,13271792,18470826,15475527,15754844,22090976,20721766,22264424,19926888,25629556,24419648,25361112,15775901,20054404,23862758,23557216,15248836,16156521,18782376,18042788,23946490,16605865,17944282,37415704,32752204,31870320,30298408,15067823,18476608,13605889,12529214,18506084,19226488,20809716,9327213,14627642,13428373,20108896,28732298,14088721,17466432,21438142,16255198,26322044,27992202,27375862,19056544,17286324,22447832,23549912,36078676,34244932,24145688,21850180,19409412,17468500,23994150,21024530,15427390,21334012
2992,"1,3,7-trimethylurate",Xenobiotics,Xanthine Metabolism,34404,LC/MS Neg,100001397,1985,209.06801,5415-44-1,79437,71754,C16361,HMDB02123,790090,32188,131824,499423,,,,75229,157074,,228258,97799,32506,22267,153564,,71693,284646,,,74197,158387,327687,631704,1349918,195887,134300,280603,228380,,,18103,57235,56270,,,,,,,,27685,124075,168952,632285,,460135,877421,30417,117130,107830,158910,293171,,190093,57608,27053,21727,27832,65315,162108,303960,253454,38752,114139,265473,,150413,274878,417724,80328,99108,1002947,626115,,737073,767995,,148277,368608,89937,993255,,418543,255256,709314,563732,287117,268090,131024,82151,227248,11595,65980,340957,219220,1152281,41113,,,,,300883,1073491,64158,24507,29947,13005,61249,,298631,277141,414827,822890,31678,,80929,107566,421670,,80594,,22582,395974,493810,67065,193526,172618,157534,58907,29486
2989,"1,3-dimethylurate",Xenobiotics,Xanthine Metabolism,32391,LC/MS Neg,100001106,1671.4,195.05236,944-73-0,70346,63527,,HMDB01857,329509,42263,114392,339846,45454,25019,29293,218048,181522,16937,829707,361337,91875,121691,111353,,85201,609033,19553,,162316,174080,324171,378165,574151,281461,282773,448026,688579,35100,,103203,74036,191500,,,,,,,,140995,389449,314889,574541,28161,305450,685605,43176,92499,196858,153536,158525,,470295,118093,190223,138127,209033,332419,770932,1175611,424069,186927,281672,132367,,204328,382793,463315,283614,227350,841265,389843,,622092,788563,,103861,759655,624087,1806366,270995,489320,326552,683336,502962,362895,462744,172933,226982,188796,32771,103470,309127,75144,644599,,33178,,,,397513,939147,271443,189759,239849,138036,68818,15215,290330,361121,,378626,27257,45700,73955,286151,542864,,236263,,141090,446858,688072,65838,353692,275828,342455,148431,86897
836,"1,5-anhydroglucitol (1,5-AG)",Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",20675,LC/MS Neg,100000580,802,163.06119,154-58-5,64960,,C07326,HMDB02712,27108152,23992560,27810488,17373300,21211812,25527870,51559508,42071144,1964375,13998955,9292156,18531012,5993570,13267005,16828124,24253068,16111730,63803048,38830544,24581120,41444956,30574348,31710960,33151032,38465112,18501448,18836446,13997836,52913852,12531089,21207188,54547796,40933468,62839208,36587712,31458390,16022743,4357394,15072990,16440026,5817123,13679191,31543222,35643368,3527044,9812157,32386520,34500356,18607888,22417154,19281408,1407889,35406244,41797716,3524524,8470609,14827868,20619472,11940856,25439722,32509584,20052180,4761825,8193158,8783603,13864870,20296260,23678316,16777134,2669266,17131856,14249252,17059128,29486160,32999198,70431272,35428032,2984162,36434520,3919124,15434423,10398990,16532201,14161614,40011344,58052084,22379086,22359322,29827352,25733040,43019072,2604163,23638940,9200020,51714132,63119976,65988200,55382680,26992738,39030616,41410368,5185473,2444812,7416651,22890208,36506248,48082660,40260332,13962922,3294163,10998213,27168706,3255989,18778440,13283535,7227125,5365441,24891022,11648516,21477804,46976000,27499344,19493304,3229622,26643086,8405248,32739404,4101491,2572913,5272237,846044
2990,"1,7-dimethylurate",Xenobiotics,Xanthine Metabolism,34400,LC/MS Neg,100001399,1578.6,195.05236,33868-03-0,91611,82720,C16356,HMDB11103,1784952,242464,820789,1858705,256683,69302,123459,846754,2274306,84849,3367432,1235804,448251,358431,856786,,516574,2410988,107939,21993,591176,669501,1585102,1516990,2710081,1293890,1113515,2265497,1711107,66359,,405479,600908,742312,,,62829,55054,,,56176,487323,1686111,1482030,1825804,139740,2589707,3939389,246839,705234,902036,962795,1144242,64621,1579178,590839,568656,441756,807512,1264133,2809328,4454194,1812809,601493,763427,703480,117938,1474124,1940914,1974719,955834,1135469,3073249,1222852,,1844185,3927709,127229,982938,3574280,1230441,6503495,461399,2780546,2229405,4365110,2752981,1745041,2330349,837114,797263,1904982,153166,438895,1184806,1290849,4080120,468561,142219,93003,57000,179287,1635274,2991928,854670,467262,564415,367185,322694,127760,1842904,2035770,1847733,2005367,225593,350123,558068,1102772,2648991,130856,1041032,53648,412196,2913781,3667392,725563,1634972,1506972,1279572,579621,389794
1790,1-(1-enyl-oleoyl)-GPE (P-18:1)*,Lipid,Lysoplasmalogen,44621,LC/MS Pos Late,100005372,1566,464.3136,,,,,,122110,191230,287396,172814,95697,,99882,100203,,92006,118074,170722,173745,222363,126625,143087,294054,132162,,127794,140998,,,280637,184392,193965,94419,139673,256922,156148,139180,357945,452426,120543,,477521,215812,346246,,168039,157266,80604,144528,99725,104517,182483,144146,163677,153632,163762,228923,334763,227767,285798,154205,236481,154462,260087,146711,101761,247929,236754,155536,174442,105177,142716,,124866,205508,64202,134172,137265,,,250215,,272138,88271,331463,272871,231979,253717,436581,,98079,208799,191413,228517,177050,221757,383075,216239,276410,173206,141287,411087,205275,198218,125267,242498,118060,119655,101419,,291687,117898,165213,95911,326877,562831,127216,132627,642893,324804,159059,247210,209299,414755,164692,161381,179335,496866,338751,152782,167577,149717,151232,145033,221461,119057,102571
1778,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*,Lipid,Plasmalogen,52689,LC/MS Pos Late,100009014,2154,766.57452,,,24767495,,,11956298,15271735,19063498,11141780,13663901,16571327,17388092,19027544,7611515,10658925,12569679,11784084,12705625,12499015,12530593,13607966,16691264,7579324,7142738,15361472,5872048,7897483,8764629,9110336,10351685,8222265,6395441,12442080,15958387,9912867,9248981,16320335,19559978,8628970,8572386,24041204,12591403,12501514,12031809,10918121,13940895,11484092,10727326,10499519,11305024,24061680,12035389,10700983,17896624,18407114,15993878,16859752,14107813,9869130,13097051,13502621,19281364,15044689,10054526,11634615,14957835,12969141,9454402,14590341,9516892,11282577,8576220,11440691,7781733,10916904,15119294,18806094,6776677,9167540,11605718,8380187,16283460,11076387,14736685,21562788,13021142,14846228,12102137,11063334,10993028,15511458,12523447,11648533,8540900,8719836,10680447,25591910,15568328,21150652,12284230,17649556,19254036,15129358,14175884,10957083,11639504,13833922,11698930,12133766,15008915,6813580,8722570,8498451,16626530,18914776,15520182,14958339,16813330,15872251,18246804,12337425,14640040,12555013,11295026,12406991,12711093,13755157,10113335,9399519,11091918,10175631,8970837,11724851,17434752,11017683,10529162
1771,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*,Lipid,Plasmalogen,52673,LC/MS Pos Late,100009002,2270,724.52757,,,24769238,,,9527403,9516298,12660760,8610829,6998739,7509628,8404861,8962919,6569055,4725425,6070712,10198531,9032924,10636667,8869627,6028066,10510067,4647959,2240189,8255817,5202807,5120947,3853785,5636737,6006559,5477977,5456740,7777987,14230831,10801096,6744830,13254396,22363712,7455458,6576539,17499704,11437528,7609753,3613763,4777089,10390926,5066254,5406872,4363146,7362648,9353216,6205202,7916963,10105053,7004159,7212100,14718616,9888735,8785613,8473869,8997463,7605632,10219771,7269562,4333183,9210837,12448675,10103087,8457289,3977042,11131770,3482369,7578298,5700472,5536537,6858213,8660489,3554942,3359787,7715351,4261057,10607602,3976813,10524760,10138657,6650540,9623401,13539187,6637621,4681745,8031691,10348450,8766565,5590912,8017058,16738244,15391515,9656359,9401397,12027457,18505656,13706000,11676476,18185380,10107735,5554294,6053848,8660552,7496046,11593707,3803531,5929742,7060440,11911797,14997558,7583045,8069411,26537072,16672322,15237262,11385603,10687505,15131257,7402783,10675249,9729085,21107172,12723970,7893366,7861841,8868833,5278872,9420222,13562051,9152014,8662065
1779,1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*,Lipid,Plasmalogen,52682,LC/MS Pos Late,100009009,2226,742.57452,,,24767486,,,9963514,14872410,14407473,9791291,7343353,9860700,12373366,12464883,4382479,7066558,5430444,6286167,6449426,7349673,6686362,5306849,6555698,5858399,3135604,9978708,5114167,6181996,4843633,6754011,9865919,3679000,3389752,8360785,8302194,11700130,7751858,15220300,24260052,5419246,4465752,10878740,10113608,8193291,8948915,7676642,6982462,4853267,7771442,6606525,8006666,14573605,12119490,9587397,7602915,8163235,10938501,11571835,16909784,10687199,5959750,6140125,7677959,8838488,3493942,6143951,9669498,7571766,8011709,10486113,4970423,6413852,5999136,9807082,5822984,5714912,9741221,9387184,3976199,5254931,9738386,5622153,13927408,7037647,12784374,8224206,10284161,9774092,5359517,5232527,7097235,11153856,8843512,7575693,6699018,6673120,7380037,8626232,6844272,9516973,10144712,13855363,14896092,10490944,7105408,5864804,6329193,7633002,,4194455,4060254,2104431,2596787,3168744,12135998,13726941,11807577,11645582,12544514,11605009,5476160,3916400,5071011,7363916,5902063,6194025,8363765,7615849,4691336,5764765,5939553,4121225,4488602,7321899,6830744,6443579,4069994
1768,1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*,Lipid,Plasmalogen,52677,LC/MS Pos Late,100009069,2351,700.52757,,,24769229,,,2373605,1691306,3901306,2842801,1412365,1064035,2366957,1657551,1259095,853038,1069048,1630632,691456,1711027,1704208,600198,1516348,1079546,100853,1062368,1596423,1463733,520487,2073885,2572602,617781,685954,1389316,2170045,3815077,657508,3866831,5220109,753475,431700,1778542,1788072,1382172,652626,1346890,2076888,374514,1993153,1443145,1821248,798504,2114433,2782493,866782,885513,1996080,3060999,2990127,3274050,1330738,282195,900903,1889596,958072,617491,2393955,2063278,3562816,2382025,1469322,2944994,445527,1756036,1632352,1346078,1508719,2084905,1295937,717787,2882553,1261587,2768419,1071670,4634899,1306214,1440567,1858577,1793869,1289563,878329,2079768,1834055,1823999,1008735,1812073,2931684,2087895,1089728,1780410,2795420,3349339,3084579,1953891,4257751,1322446,1277715,1422319,1434271,1234603,1460466,188016,631555,869140,3819273,3189449,1796558,1508208,2837008,3059539,2025807,1264101,1466915,2632479,1510307,2205271,1920051,2380159,1734980,1974237,1306163,1717109,939536,1920350,3114342,2888944,3373945
1773,1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*,Lipid,Plasmalogen,52478,LC/MS Pos Late,100009007,2443,744.59017,,,,,,2319262,4639589,3467393,2764718,2220237,3688781,4804394,4275871,1625763,3016530,1827088,565650,2308121,1377079,1132403,2114411,2726534,2130839,1059027,3669175,1473762,1727549,1356847,2882007,3011905,,1349446,,3881311,2151295,2488665,3737194,5195482,1795909,1915299,3416208,4281747,2134418,3562308,3461697,1234757,,1766294,,2854011,6384792,5266012,4101051,2030170,2581073,3439104,1402866,2492114,2446177,2410653,2574295,4189836,4279714,789594,2327548,3286896,1582047,,2808246,1773377,690215,2550754,2672598,1395499,1921314,2325453,2396427,,2421702,2299919,1583630,4655591,,,2481144,3873488,2918196,,1144166,2433799,2756968,2282228,,2465103,775419,2263535,1696314,1057923,,1609802,4111900,4037232,2890204,1085645,,968739,1331256,723721,,857477,406296,,944104,3148070,3514355,1771306,2545749,1141115,296563,824099,844865,,1197597,1262663,1172358,2620180,1324722,1216373,857902,1143741,571897,1173555,1966464,481826,1047075,632142
1767,1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*,Lipid,Plasmalogen,52477,LC/MS Pos Late,100009005,2600,702.54322,,,24769228,,,910399,943708,1384464,1141969,760329,695245,1081413,1095034,648710,670503,598431,957721,657149,828689,1058128,388223,1387956,855685,222218,751601,691745,563933,470880,1070966,1063256,,843651,,1636701,1623209,498221,1732051,2508793,609724,305637,1326911,1137983,960513,438737,863823,946628,277983,803752,570658,1220535,869625,1070271,1210473,947877,773929,1119821,1599270,1607460,1796776,669895,649093,1051686,1268946,547064,507355,1291269,1256754,1536986,911040,755937,1110262,409793,837988,818623,608503,1163802,978731,466546,397216,1460134,616899,1550998,700162,1927746,1149542,963957,851029,1325371,678348,501652,1141444,938832,974137,901298,1067916,1624640,1064853,823979,,1507763,1650165,1413892,821186,1453198,1055899,581689,586397,1024735,,1173983,544407,814181,792030,1478334,1419485,905506,792668,1853242,1298156,1016224,867608,723362,1295552,780039,1301754,907581,1849477,1309615,931065,909663,773191,665786,866414,1920894,1310148,1407094
1770,1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)*,Lipid,Plasmalogen,52713,LC/MS Pos Late,100009160,2218,716.55887,,,24767482,,,82950,272215,154114,51129,,245184,415581,265393,,147622,,,51364,,,239190,164393,155354,,53569,,,,148382,210530,,,,198506,112537,45682,83786,,,138291,116335,229998,172888,224365,213413,,,,,254706,380829,244326,180924,291729,157278,230828,,71403,,141169,159969,343929,393961,,83317,178661,,,224723,74534,,137549,148987,,,,60470,,109102,79578,,219777,,,,228042,,,,86814,105494,160031,,,66834,86483,93305,,,108236,163602,184850,143866,,,,,,,,,,,,79098,,93844,,,,,,,,,136441,,,,,,,105898,,,
1787,1-(1-enyl-palmitoyl)-GPC (P-16:0)*,Lipid,Lysoplasmalogen,52474,LC/MS Pos Late,100002875,1547,480.34485,,10917802,9093054,,,1055024,2430787,1879380,1576220,1043718,994422,1462016,1335201,466590,1390001,1271809,1051408,1403509,1498932,1002340,1625133,1717892,1019751,595725,1820629,773948,802507,898704,1291208,1494795,963448,1077851,1579028,1361886,724510,880760,1914804,2002353,670687,924396,2589653,1353076,1351927,1747138,1270193,1295345,1658890,1699024,1937335,1056810,2307628,1502738,1386456,1455448,2318162,1690379,2113652,2186699,1195677,1200368,1569812,1932278,1914123,1090045,2053076,1566722,1325552,991612,1976502,1020566,1078108,1439563,1939876,1535668,1047759,1404358,1490785,745880,1150581,1492668,1278327,2005796,1433500,1987957,1623671,1878043,1698819,1260981,867298,2065202,2006994,1417188,1861249,1531244,1510491,1284795,1611767,1390083,1478376,1015063,1942112,1640515,2348685,1246288,1348027,1605702,1350564,559563,611903,1311421,1142486,1076985,943311,2319506,2190010,1298685,1500408,1700500,1742948,1223973,1348582,1552834,1444943,1237541,1105794,1588706,1350306,1325716,1353469,1558334,649347,1204585,1044521,889291,1036030,841851
1788,1-(1-enyl-palmitoyl)-GPE (P-16:0)*,Lipid,Lysoplasmalogen,39270,LC/MS Pos Late,100003000,1558,438.2979,,,10471193,,,449782,572759,829039,530058,372410,224272,324556,354093,177675,277636,285022,523163,415018,548468,424552,337403,523387,302378,113524,366779,311560,272627,239134,468588,423768,371373,342571,557510,551453,448451,330464,750641,1148491,320584,376240,1117044,780607,520143,270790,377347,437720,370896,423973,367748,387009,513927,341006,446739,536063,639194,409617,708714,672608,716002,401782,492660,405027,748746,451564,390134,473332,633426,632578,472239,269055,419960,203230,455551,623872,359026,372824,476074,198969,249419,603561,261230,632728,396426,800687,546758,515059,557407,996533,269015,275251,484360,469766,754799,466120,566523,910958,694866,541609,442339,441966,1181590,555219,701393,548164,599896,355784,305028,296308,282518,711081,299802,434584,274527,780916,1087545,418108,463268,1227519,989017,553666,762078,616516,682197,443290,544393,436402,1383992,885029,401384,543110,412033,425564,420773,406325,327424,307903
1782,1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)*,Lipid,Plasmalogen,52475,LC/MS Pos Late,100008999,2511,752.55887,,9547058,7826008,,HMDB05779,13143680,13805790,18550742,13253422,10787148,10486865,11287600,12222204,9017395,5638304,8702836,21089968,13125212,14771937,15712406,7460051,17098000,7934306,4673609,11947618,10700046,7169936,6045347,9251248,10211424,12279319,7080384,12221900,28450588,15906793,10917415,17790644,25729704,11721081,11093659,24466612,17360304,12613951,7113156,9833219,16132906,9682462,10124476,8954446,10667448,19270968,10101335,11523129,14747175,9824702,10134529,21885216,16474273,16001084,11270129,12479331,11100668,12169643,10823512,6516019,15990454,17591408,14704765,9772252,6630883,16710550,6071621,10258937,9251293,7719108,11806463,10237747,7961549,6329431,12147595,9124550,17934174,11592588,20620132,21228202,12442675,12296982,26773008,11749792,7927289,18122500,14484501,12901198,6995837,11201665,22446212,32931896,15925448,24494178,13840358,22900204,26904862,13689325,16553068,18333444,9929527,10021986,18343830,15697620,18096690,5798854,10707378,8648726,17615896,30692274,14926651,12250421,37398868,27092596,20045528,17994464,15463915,19173360,11827602,16194730,14130673,36041664,20678206,15677489,14013914,19809618,9027631,14109516,24709076,14586742,15004449
1776,1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*,Lipid,Plasmalogen,52748,LC/MS Pos Late,100009225,2633,728.55887,,,24769261,,,4037694,2440148,6795954,4576126,2745679,1819703,4077768,3129837,1785917,1349478,1436031,6526368,1196703,5953180,3939564,1015969,2558488,2541490,546746,2260992,3079792,2356303,1866560,3725413,4032068,1483513,1107070,2609123,4941080,6258366,1028727,5472006,9346972,1836981,949353,3568081,3592415,2394779,1349373,2885857,2500178,1023209,4322042,2630569,3224417,1545795,3712660,4992942,1759652,1228929,4346205,5559265,5821096,6736928,2314697,652181,2144256,3842293,1302868,1239616,4658269,3963299,4885058,2953196,2373101,4875441,883599,2715774,,2149071,2897449,2710703,3028129,1536391,5347842,2729708,5515924,3043539,10372475,3803730,2539323,2953244,2964052,2743620,1861269,4723514,3190101,2470878,1527747,3089858,4170745,4143202,2012356,3150643,4138708,5133511,5314508,5906436,4583653,2572049,2429978,2375567,3538221,2967539,2777972,608826,1247714,1636633,15268678,14058928,4818206,2703276,4535724,11621760,5348016,1951939,4875440,3887227,3388138,6974140,3459297,,3380238,7292198,2116285,2737749,3953716,3253484,6597546,5855660,5682932
1792,1-(1-enyl-stearoyl)-GPE (P-18:0)*,Lipid,Lysoplasmalogen,39271,LC/MS Pos Late,100003001,1649,466.3292,,,,,,412200,659934,954313,738096,340822,182062,386310,333734,253183,313366,352765,550928,485931,562750,610683,315607,706715,383107,106045,469362,367113,230316,154468,531372,644820,444743,326548,487705,827146,424151,445462,703212,955920,454634,406989,1251162,618773,748614,352399,506993,377263,436106,728673,377241,312253,538332,445544,595156,516123,491588,483915,916699,727871,805872,435575,498058,453429,730799,493963,422219,626485,737951,538909,474166,254694,446740,249581,421617,655925,352982,396395,424594,223627,350999,805477,394202,926656,553017,1094692,856347,584527,662785,1120390,331097,368273,678971,591005,709220,419306,594795,921375,905263,625234,589395,442195,1033643,668062,717286,474015,583086,352867,418378,363706,247582,842324,361906,543371,342022,967702,1220783,612390,447847,1609702,991171,475540,776496,633166,904022,506223,478629,460444,1555171,923966,525005,450511,504985,446879,447099,565370,452869,410538
1744,1-arachidonoyl-GPA (20:4),Lipid,Lysolipid,46325,LC/MS Neg,100004442,5499,457.23606,799268-65-8,,,,,135800,,125345,,,,,215056,,,193812,107474,,,,,441739,255339,523894,93762,,147090,,,327572,,,339411,157404,,,,187719,,,,,,119751,123303,,109829,80146,180547,305431,453993,171505,,224904,358594,214419,261460,,,119384,320765,307803,141309,121651,219051,154741,164025,,145658,471488,88595,169727,102419,196788,,77789,,,,,,152376,237475,115677,,155550,154372,229359,,400889,270197,294437,307443,175810,126686,171675,216057,,209786,,,321705,361604,206101,111757,,,,,352687,125625,238832,263835,128151,125609,86267,,231380,,300603,421039,219688,220065,,143316,,390943,258435,253459,,,176242,117980,170162,117282,135447
1686,1-arachidonoyl-GPC (20:4n6)*,Lipid,Lysolipid,33228,LC/MS Pos Late,100001551,1460,544.33977,,,21403155,C05208,HMDB10395,24003576,44737580,31105328,24536398,32614080,16502553,21939542,18753988,16202341,23819800,27139574,35314796,45541160,36602376,30920440,41129232,36981128,29732124,23925786,27604456,21393044,16499313,19413116,29800940,30952880,46224588,32844648,53044640,36426696,14027163,28206362,28054008,26664916,26433632,32757004,46690428,35609464,25506306,29577564,26300828,39711520,51163780,28700316,31889610,27301952,65458380,26740872,22418324,56605072,68338544,37403124,58921812,32697922,30370872,26581370,43850660,51032312,30732870,31548696,39004804,37740732,31990984,36963420,32370088,39653736,18195014,16584159,27771864,24988500,34396304,36112712,33181498,14287338,24935360,36152704,22898310,49664080,38041548,30225480,59498952,40918288,42567376,47804448,30300868,38092476,40730456,29813196,34704444,30593796,28344958,22007986,38802732,41297904,37616248,32504546,35634556,33904256,55998160,23076620,24587236,22056896,21440510,23783674,24712784,57586356,65067384,59974132,37796532,40724760,35344612,24013784,22572988,27866760,29849564,35964292,60368232,61062748,45756528,39054136,43650944,36188584,46406384,47440908,27591680,36114516,19414710,25549796,26454576,31536334,27382684,28427450
1712,1-arachidonoyl-GPE (20:4n6)*,Lipid,Lysolipid,35186,LC/MS Pos Late,100001571,1450,502.29282,,42607465,21403171,,HMDB11517,3509537,4864746,3454935,2851823,3248697,3347653,3704779,3072593,2290485,3444645,2944837,4778208,5321789,4138270,3792153,3623305,4188919,4440416,3519987,3424767,3802142,2943063,2903978,3728487,4116053,4186650,4779576,6202141,6560342,2580925,2696134,3750682,4492139,2795736,3126052,4348261,4185732,1925459,2092871,2146320,4810991,4493052,3563477,5280723,3297639,3904246,4198248,3245431,5129552,5011458,4341365,7953170,5646258,7420290,2801674,4289695,4832710,4536178,4564838,5463519,5589657,4447131,5690904,4947171,5143184,3675531,2794140,3712685,4216633,3421594,3440408,3978972,3130931,3700378,4264434,3648188,5019103,4272605,3946839,3807241,3794584,3283788,4972885,4845794,5812693,5175955,5854969,3471986,2853084,3789166,3370209,4157869,3322679,3624849,4199025,3439211,3948808,4177282,3549494,3019287,2677007,2503698,5021114,6493244,4475382,3306311,3388782,2655032,2896817,4373544,2757485,2202759,3980984,3878822,4934891,6109743,4913562,4524012,4019442,5626920,5024424,8157883,7639906,4520925,3510493,3221021,2725435,3277785,4638699,4653148,7177740
1733,1-arachidonoyl-GPI (20:4)*,Lipid,Lysolipid,34214,LC/MS Neg,100001654,5482,619.28888,,,,,HMDB61690,4538762,5648962,4953737,2675970,3486476,1530501,2538150,2422127,2531653,3159197,2531882,2872821,2300478,2841437,3590894,4812583,3267031,2034623,2095890,2606375,1842294,3010815,3889959,4000940,4053155,5219289,3605103,4634422,2861615,2607949,2995786,2911511,2630103,4107294,2206726,2043972,2557378,2803796,2736340,3576458,3426448,2527594,3205828,3269387,3201425,5290250,4728416,3159357,4964226,3835796,3879593,6239884,3536395,4590160,3574035,2854119,3581350,2819805,2213258,1772369,2362258,2129494,4366236,3668175,3324529,2584972,1478240,3499766,4205324,4006273,3288254,2603170,2531541,3422443,4015227,3044237,6776589,6840844,3888029,4550316,5212606,5215629,3397920,3639612,2769406,3631518,5735766,4205311,3804849,3151796,3338808,4216462,5419629,8707246,6117343,4655124,5183010,6247900,3320801,3467896,2013431,2110964,4007692,10544196,5019596,3713321,3623983,3139685,2739479,2921442,3989480,3722203,3358178,2992135,4815471,5219027,3852724,3891327,2757869,4670953,3963193,5644253,4686844,3550857,2969875,2050145,3517907,4510453,4582429,2973429,3098347
1815,1-arachidonylglycerol (20:4),Lipid,Monoacylglycerol,34397,LC/MS Neg,100001433,6450,303.23293,35474-99-8,5282281,4445452,C13857,HMDB11572,281076,303697,233220,,233650,189130,317727,,,273209,,444599,340695,251203,306523,909254,575197,,676401,290892,,257961,230680,350322,443910,,193197,,,281325,295343,356297,,,326078,370731,362047,240444,316480,,396749,423678,,,,1131328,294453,,768586,773815,,579057,551720,,221839,403221,,,237427,81717,,378711,425783,278965,514715,,,,252809,243081,422202,,,255545,287747,,487804,336920,336312,262947,258637,630448,,386072,,,264652,453647,251217,951757,,367034,619410,391830,397096,882243,438479,588583,,199271,,303338,,173160,,599067,500555,274420,,199174,,,,309158,560477,444080,395251,318915,596883,522368,467565,438502,414169,364161,293540,,297424,,394064,226190,321967
1676,1-linolenoyl-GPC (18:3)*,Lipid,Lysolipid,45951,LC/MS Pos Late,100005350,1422,518.32412,,,,,,522357,701594,839893,622465,670571,311053,1122104,803352,827038,530573,544051,734207,540454,710917,1014899,698876,706782,963595,261989,344626,1262516,1007671,432469,1924748,1492571,1113308,544935,1105173,1042264,875338,231826,648138,1167327,453531,336530,442302,647835,724793,493892,1006093,1041755,605611,1218570,1221874,938116,355628,590772,839361,600869,525813,979729,3012160,1919194,3365744,901246,358030,623681,1647860,1235355,828139,1326725,667441,2134236,1043197,963561,904325,279548,803389,1492206,1310063,761780,1709342,613293,525941,1610180,796333,1213749,969338,2942098,730570,1417286,1204141,877126,938038,805584,959291,1532547,2054690,850626,2731647,924685,1000021,843126,892743,1732176,1333297,1547555,2195384,917351,468827,1108502,703157,1393374,1398778,1177374,641719,599530,792391,1596871,941752,853720,542457,844924,1482660,1090248,1202723,1191864,1371197,1021072,1186687,1612560,1158459,1580119,1186185,757390,658327,610340,776936,920875,648930,1342198
1583,1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*,Lipid,Phospholipid Metabolism,52710,LC/MS Pos Late,100009131,1969,806.56944,,,24766809,,,9004795,6113691,10600272,9320662,5067187,3981283,8223235,4970376,6053388,4478401,3626791,6300267,4331868,7743085,4858141,5702663,7893668,8654228,2514683,3946394,6238336,3702020,6030684,6474754,7942436,5773944,1702318,8193109,10864528,6637807,3414646,6563568,11967348,3736311,3195799,7222839,9563464,,5413837,5111097,11383914,4907875,8272506,6382952,6435066,5072537,6726543,7798872,5938950,5114990,10084332,16542436,8771051,6961721,4232672,4035591,6526208,4504708,4691076,5032390,10884741,6267730,14603806,7429159,5395380,7691791,3909329,8425437,6725471,6296961,8761176,6689938,6033727,5851635,8315638,4355543,9759082,8455498,13168763,8441303,8847387,8335439,7777924,9864836,7125498,13380754,9604553,8584682,4471686,7015328,3191959,8600372,8099451,9458134,7061534,11391116,13775060,10338118,8063079,4927065,8532765,6487103,4905842,5566389,5754786,3041330,6032385,4032843,13285800,10511266,7113131,6949801,6043335,9535457,8614692,6738745,9387871,8934379,6623913,7092303,7321524,10256281,6280506,10560753,9878433,5066031,2680737,6287270,12224875,7600781,10894660
1519,1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*,Lipid,Phospholipid Metabolism,53176,LC/MS Pos Late,100009343,1939,780.55378,,,24766802,,,444565,622857,1449932,757866,346822,267259,1245903,718611,304536,79429,,,69356,269830,340549,310467,327103,838001,,135939,1528193,778362,289417,934891,692437,268264,81711,579788,525477,707552,,634219,1244748,145510,,57496,409749,512010,336791,523825,,102986,673767,994138,442004,,469065,980390,258076,,637462,1715345,1468205,1555298,310199,,70039,776447,235134,314565,1012320,263189,1628273,766961,360427,441263,106921,821970,695060,636036,403166,592706,588652,331551,827074,335975,850490,553510,1533749,411094,1440289,831043,227758,541222,392720,1085974,691664,796377,298296,1089190,449593,490722,448122,576988,1136945,956265,870790,602320,435583,231693,530056,746193,,99142,,,122590,228414,1808957,1123266,474636,376390,484416,858057,190255,125491,346441,495800,434533,261212,619701,455244,313771,801378,478060,532116,421514,582719,503872,191904,377364
1760,1-linoleoyl-GPA (18:2)*,Lipid,Lysolipid,52690,LC/MS Neg,100009082,5483,433.23606,,,24766514,,HMDB07856,123372,213780,255165,408082,,82245,290086,519616,,,251107,173791,,397902,74508,,389036,335144,351715,228671,221408,544752,135984,726666,678359,146543,128749,624106,134274,252833,,285327,365932,110479,,175673,232861,106501,362145,286806,180423,130520,355619,419502,564741,,478168,424293,392427,381815,306308,549759,383042,380614,320223,229633,159671,236421,204864,264002,220626,234368,633586,518329,554419,395905,318815,283731,636719,168586,106651,,304354,191702,211763,350475,295363,584998,436277,205340,638101,411509,156003,163061,513549,819698,498001,804685,529509,390736,396655,466655,222240,368602,268222,,874706,903168,442534,154651,180606,210350,,,366338,,160515,397436,363386,414244,160654,258924,296605,265788,458804,533866,357988,331594,,360544,108552,476510,351608,655894,262059,84013,279764,215631,386708,319966,247328
1674,1-linoleoyl-GPC (18:2),Lipid,Lysolipid,34419,LC/MS Pos Late,100001395,1465,520.33977,,11988421,10160888,C04100,HMDB10386,67761688,93483784,122450920,72635704,75574376,36185360,74124632,55246740,50185684,59664160,46320384,58245904,60014380,67067056,70236192,64325392,58519732,79157520,29718878,68439416,82560472,52264188,52026216,107111472,118604840,64748956,39702464,83306584,69597224,63958972,51121428,84391920,108869072,43727584,39261008,89911664,86265432,55318224,60880492,52326984,112223544,69084304,131025200,100283760,70447920,74570728,77268968,78175928,81179520,102904816,87107016,181002080,98788088,139050064,57352408,40569068,48146060,74277616,63699048,83575104,115317360,82204880,111906392,94525944,52262280,74422552,51655056,100193672,120654552,81031032,84394968,75578312,75484048,82426352,121191328,82246672,125247952,104012760,159268448,85651072,123815984,109757488,73345088,70933272,88326760,121967008,101109032,106806608,88236904,133482024,89608944,79369680,61393020,70053312,112269800,113827672,97860144,142411024,67520480,72647320,70521384,69494304,59639360,57896100,86987056,63116548,68495992,49176816,148325296,118515552,81020792,80581320,67316960,109910736,69666104,92071888,110021728,111691008,93025312,85669976,92983936,90117632,89266504,80797040,72381072,48605336,58707040,77735248,102947856,76075216,111246656
1708,1-linoleoyl-GPE (18:2)*,Lipid,Lysolipid,36600,LC/MS Pos Late,100001570,1482,478.29282,,52925130,21403170,,HMDB11507,2224337,2597950,3315704,2106643,2426757,1948159,3228677,2279361,2533463,2253072,1622667,2420469,2114900,2011181,2863404,1784720,1547321,3704461,1629146,2422884,4623520,3389292,1801091,3976789,4467852,2321014,1953009,3232798,3595821,3377248,1254076,2045356,4577421,1025461,1081495,2108852,2927888,1148523,1380383,1571634,4195526,1743304,4518555,5162153,2369330,1170962,2984487,2771428,2295454,2190799,3536623,6430217,4615914,8268336,1459136,1185589,1714668,3025670,2903988,3721761,5001748,2981367,5784613,3920202,2206962,4920956,2243012,3698848,5526960,2451102,2379824,2429273,4805237,3218523,4325418,3805614,3292388,3338096,7379476,1448438,2552889,2733066,2540328,3801404,3997961,4409702,4734284,3309081,2496933,4444103,2560291,2421105,1498982,2145139,5016486,2834112,3126120,4845563,2843165,1789988,2400678,1768942,3669870,4403479,2603957,1576371,1716518,1685084,3392666,3849472,2736701,1823354,1786191,3735958,3169557,3025402,2329393,3682952,3557363,3613446,4375286,4290063,4037453,4131357,2342038,1844354,1508760,2318476,3230264,3115817,8620302
1752,1-linoleoyl-GPG (18:2)*,Lipid,Lysolipid,54885,LC/MS Neg,100009227,5516,507.27284,,,,,,143159,176279,214199,156002,127877,174434,136492,213502,111948,85932,107031,245857,196827,154352,111651,222394,109112,112040,71373,68517,110867,277857,224638,288106,349163,126758,53480,179168,105261,204434,217456,133121,171853,137447,93179,137046,187550,110605,112374,,147076,122273,150751,225805,284281,268897,94530,264020,277631,256530,145183,513093,265356,378403,118534,,,84367,138471,152619,226965,243027,371058,345502,217581,306780,169437,146007,139668,217218,167580,167789,158964,189612,281048,188728,204925,307500,410893,134362,162928,303146,127524,223188,252964,184787,174889,286226,251167,269314,200912,294564,248166,273352,217072,299719,207190,287602,170846,128639,68766,276775,178656,231460,267852,208430,139275,151373,241025,283479,252614,177435,127674,246534,220705,176790,223302,179525,97325,288262,330839,362845,289797,266122,193203,153423,,220281,142211,211502,178923
1729,1-linoleoyl-GPI (18:2)*,Lipid,Lysolipid,36594,LC/MS Neg,100001778,5494,595.28888,,,,,,1348013,1428434,2051923,823750,1237135,441345,1118942,1113785,843259,571906,567492,1155789,468544,882113,1198121,1499214,850144,739571,533266,780088,1069376,2176370,1427715,3159189,1895433,1401685,830290,1392469,627120,1302449,902249,1514844,1213011,2009376,711770,515739,1434860,1232929,969208,1279822,1176615,518645,1176400,1464310,1073039,1084956,1359468,959014,1950108,1315182,1780749,2571454,2197031,5546777,995037,489709,580050,847508,530608,384969,623797,522371,4186693,1832065,1246304,1541874,540779,1394711,1603097,1782827,969786,848955,1196384,813802,2066765,1071662,2475968,2511921,2315759,1173385,1403291,1805480,818230,1140965,672957,1140243,1803997,1273339,968847,1038901,828856,1478067,1897499,2784574,2592854,1746922,2107313,2691794,1516180,1149407,752598,1090999,1030168,2015288,1268732,730816,823462,786419,1225695,1148223,2037794,1562832,1183114,1589717,2086272,1990897,1473575,1171306,649581,1476133,1357686,1681118,1308750,2032443,966059,635701,873862,1594770,1586520,954649,1459175
1812,1-linoleoylglycerol (18:2),Lipid,Monoacylglycerol,27447,LC/MS Neg,100001040,6477,279.23293,2277-28-3,5283469,4446589,,,4282235,6730001,3757475,3583375,10311953,2732762,4200452,8603816,633314,2725202,7219783,8675989,3042423,1642318,3975664,8031867,5108478,2090529,6970998,5961564,1738285,4672718,12411296,5304264,11939101,2542740,1745418,2461387,1549142,,520859,16853688,1103837,3424691,2596278,4011779,1754155,,5054098,1179064,13023327,4129738,3329855,3608634,4285534,8458332,5121049,3711852,8405322,8367099,3085573,6582383,12057705,2320486,,7236105,974288,2235188,1734784,1544165,2618581,4022196,11143003,4817372,5347685,8137643,3083936,4820089,9524324,4493347,6977528,1855796,,,9101166,6675009,4272016,5203480,3600689,8110938,2476907,11795162,1569080,8726396,5529801,,1876366,3942388,6580622,4518676,,1272625,5375962,2604684,3794032,10095200,6735850,24755408,3288767,7286814,7517964,9236611,1486429,1009915,4892498,3579785,7632203,4174688,8830820,5269856,7191368,4391242,2405590,7309348,12802866,6358818,4922487,3937999,7573632,9001350,4920543,4482524,2911250,11872091,3439893,,10339035,5009148,11007985,6456183,5641157
410,1-methylguanidine,Amino Acid,Guanidino and Acetamido Metabolism,48114,LC/MS Pos Early,100000715,2149,74.07127,22661-87-6,10111,28576,C02294,HMDB01522,43117,,,,58974,,93549,63628,,,,,,,,,,74381,,,,,,,,,,,76887,,,,,,,,,,,,,,,,,,,,,,,53356,,,,,,,,,,,,62002,,56733,,,,,,,94505,,,111739,,,69684,,,69541,,53317,,,,,,72369,76751,,,,,,101675,,55614,55173,,73255,99718,121062,,,,,,,106014,149123,122407,104487,,,,210193,136454,,,61951,,,,,50043,85265,110890,218574,105468
60,1-methylhistidine,Amino Acid,Histidine Metabolism,30460,LC/MS Pos Early,100001051,2755,170.09241,332-80-9,92105,83153,C01152,HMDB00001,166401456,177125680,163523600,139320992,247547136,,259701856,247742720,117721568,162939488,256452928,172504800,107107336,163467872,210360832,219622752,283548608,176742080,208739504,285462560,208671888,127702704,115616416,111957704,149864480,188747552,132073648,116742872,171056192,137459984,119554320,131282352,146638128,214224736,195313472,306894240,286564256,154497600,134278080,108288688,159241344,212695008,154940480,117427280,,147641520,106375880,122843904,163438784,155828432,99872808,161629840,188294032,165440480,173217104,150028720,133722304,107510656,246077664,219689616,194024448,221407264,168243104,183128912,151553632,203594912,124251464,118275824,145335088,137854000,131411912,182051984,303700896,250445504,157746720,392753440,143694256,95354472,144410448,277947296,226401664,241266064,232350944,193541312,176206368,238475024,196976928,276225472,240125424,287463136,,134624768,151411728,115260976,258774992,221293696,218920896,158768480,249611488,187501584,194400080,240287440,217535408,187362064,217218496,193928272,154771728,180542176,289289056,181312016,228165904,326793408,238493712,223112624,238270464,172362960,162715296,381001088,283034944,193985664,305079168,190520320,202750784,179804832,226364512,211405088,303007136,233188624,183070576,260235936,121721488
76,1-methylimidazoleacetate,Amino Acid,Histidine Metabolism,32350,LC/MS Pos Early,100001208,2064,141.06586,2625-49-2,75810,68319,C05828,HMDB02820,2337812,1887677,2176382,2256190,2712232,2436369,2844313,2259422,7888622,2877868,2631833,2176010,3022694,2249121,3880378,3792863,4362203,5130224,3979411,4695898,4802893,2365989,2304155,2010407,2288425,3291987,3825610,3308205,3373990,3381799,3267646,3529736,4221713,2985008,3281549,4061928,4060475,2424620,2882835,2885661,2625273,3408023,3001701,2816760,1927308,2376741,3116953,2398781,3451482,4951039,3795334,2852202,7310620,4447609,2671100,2853425,3082194,2836211,2902234,3251064,3441220,2645036,5718408,3730122,4171128,2090869,2339204,2558244,2302374,2899130,2490845,2850070,7624964,5777884,4357579,6876822,2860656,2538023,3170902,3776055,3733995,3942558,3740056,2596715,3621586,3523876,3651363,3651423,3372249,3326572,2629400,2014749,2229894,1835091,3318663,3470718,5976774,3156270,2232468,3064529,3088519,2574590,2494246,2673458,3746460,3445203,3422645,3321631,4849565,4554002,2591229,2781320,2759612,2989678,2627066,2756961,2083857,2186748,1889609,3444606,3417174,3389552,2766052,2573964,3277742,1666964,2179637,2366216,2598801,2593615,2049791
2825,1-methylnicotinamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,27665,LC/MS Pos Early,55,1940,137.07094,1005-24-9,10129985,8305504,C02918,HMDB00699,4205339,2208195,4782126,2069788,3633343,3183274,3249501,6297205,1523298,1414430,4980626,3614340,1135391,3630655,2699161,1686503,3016188,2898633,2818201,1524544,5292952,4675315,3121456,3852966,7209225,4201869,2314875,4345695,5364902,2096149,2775383,3010468,4187887,2110697,1466448,4138988,3841961,4650156,3830366,3519780,2743351,1817098,4753298,3889339,6070455,3171627,2049374,2739825,5388342,7114051,4208794,3942705,2860811,977384,3478955,1332988,1531890,886035,5887765,3682286,6206960,10023377,5053737,4679173,7512836,2334535,1815927,4634757,2036230,4710510,2765965,6192980,2937292,2186780,3359759,2465793,2420201,3275461,2473483,8870967,5790677,4432845,4973474,3744706,3965131,4941271,3269516,2126567,2232344,4832310,5090508,3693583,4586846,6225401,4527390,3443802,14851593,2531332,3789677,3178991,2941566,4843273,6686815,2650982,3344229,2629809,3991953,1427653,3273240,2671044,1777787,4001058,3420267,4471989,2615258,3541938,3482876,2464187,1729455,2282854,4262754,2743949,3883089,3816561,3812458,3460373,3418464,5433354,3536526,2423255,1882860
2987,1-methylurate,Xenobiotics,Xanthine Metabolism,34395,LC/MS Pos Early,100001400,1461,183.05127,708-79-2,69726,62926,C16359,HMDB03099,491095,,157275,270500,,,52024,345246,551374,,971178,356107,73167,,186507,,94522,720361,39029,,190795,57728,,138794,219641,226515,122457,228051,230811,,,135608,114399,100575,,,,,,,,95646,429441,334646,175384,,286571,638391,,,61867,,,,579678,153448,239105,185771,193565,467812,1237860,2284534,202763,62834,,146200,,237971,395146,301793,252060,263055,680405,245983,,625047,457206,,53908,719529,301649,1578740,146414,507721,494555,1013749,533848,602063,543163,187075,257076,176550,,38578,122845,230128,691042,,,,,,734308,583604,335550,59209,119306,96638,,,412165,501937,441336,625554,,,,307169,717163,,238489,,120497,461899,699569,157092,496081,347804,219724,168969,92391
2993,1-methylxanthine,Xenobiotics,Xanthine Metabolism,34389,LC/MS Neg,100001405,1568.8,165.0418,6136-37-4,80220,72464,C16358,HMDB10738,2339964,329043,1108259,2475346,226826,,231806,2097287,2973033,169350,6582873,2095366,783245,815052,562269,,605180,2964557,192787,85253,812167,274500,297719,688859,1150999,894591,730792,1738785,1263427,84491,,1035007,997204,1181601,,109509,104211,,,,112850,823041,2776627,2707445,912672,209642,3014610,4948386,216536,404405,623697,575993,857266,83447,4413454,1289146,1590609,1491958,914596,1615046,4258702,6952274,598709,324155,487301,533411,202576,1876021,2342404,2595944,1655813,1933193,1668513,800992,,1768708,2779899,94401,658939,3582069,1838379,7206354,547647,2001156,3289640,6246284,3128112,2568416,3295463,1279249,1645066,1881144,321624,552592,673179,1148972,3924959,331914,231043,147982,,232498,1473975,2371230,1354999,691784,873976,635277,413389,,1797712,2582635,2789108,2567452,138145,240426,406647,1485921,2838036,128142,906117,,281860,2570753,4962092,866380,3299749,2379578,994699,717204,370731
1836,1-oleoyl-2-linoleoyl-glycerol (18:1/18:2),Lipid,Diacylglycerol,46798,LC/MS Pos Late,100002989,3115,636.55616,106292-55-1,,23975985,,,12178031,18160220,11526369,13473042,14243346,14961992,11290217,8541860,4785195,5821354,4793130,10107133,8062181,6751346,15281506,19568214,18087292,13777090,11582621,7856858,15079573,20793420,15731750,13119095,12484078,7620439,10828455,8108128,16534060,4259298,5231442,4537005,4566447,9377091,11538130,7383307,14078821,2225812,8200283,4049425,10000202,12011041,9368872,9545674,9982864,14351122,8196994,10964565,14045384,13732504,10723458,30356716,11487578,12410455,4672596,8054741,6180321,10270816,8748386,7734581,13016343,8061276,14622105,11889034,11719136,17752142,14660085,14942462,13090625,7736586,5014474,6253366,6696428,13063585,5843116,7216641,11112842,8391111,5651770,8183992,8382944,7378427,9238578,16655698,18288944,12482710,11476318,14980483,10913010,20745440,9774521,5602490,7697949,5975968,14789889,16615415,15868543,13225830,20925340,9136010,13020598,16699482,8138506,4144377,21547456,9515209,11894753,11055726,13732373,15296717,13695896,9932772,11289783,10192745,15721197,14166116,19877704,14043179,12042801,21744862,15433456,23645692,14651957,17664856,18811070,13060615,11968397,15455944,20773564,22828932,18520532
1526,1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*,Lipid,Phospholipid Metabolism,52453,LC/MS Pos Late,100008981,2165,784.58509,,,,,,74615040,63291488,87650408,96731768,49820424,48108280,92200656,71323424,45003344,39165488,37986472,35566612,31851994,46517716,58582396,49074248,54659600,71144792,24337664,58397012,111817400,68389544,54583188,75944792,91160200,49936152,35300748,79384128,98218608,59975676,27734268,70855880,103645104,40031292,25487024,55812568,70174576,50817520,38339664,60968048,57914864,39122392,70857752,69516752,53412892,41121896,88621472,97508496,45313552,37128324,87792704,88358448,72905512,80244704,42458236,24899906,45926216,57794736,29673542,40877348,82082416,55575292,45860632,53937760,37794016,78113840,40155696,71633808,72699456,54629836,49972908,54952572,67587216,65355336,60193748,63984804,67233440,68848000,96289304,55941620,88103032,65154036,56703752,56079204,51928924,82912472,57608360,57159636,47369900,53685740,58628048,42021136,42485480,49638808,63729148,69320144,63154236,45850272,48935072,52129768,39142732,47827372,53973152,50033876,55783540,23852728,44081108,42379080,97172024,91605160,47364984,50916976,48734156,52151840,40395376,29337834,44317424,65219928,74908136,67253872,55388896,53803660,47292788,62379392,61126464,44200272,37942484,51226696,94441888,68132632,80047832
1837,1-oleoyl-3-linoleoyl-glycerol (18:1/18:2),Lipid,Diacylglycerol,46799,LC/MS Pos Late,100002990,3223,636.55616,104346-53-4,,,,,10013628,16969588,9189547,11942810,15205193,14340738,11015441,7413637,4282866,5912870,5009929,9983899,7518276,7305041,11630785,17391480,16233426,10221644,11545804,7846642,17245480,18985392,13836149,10939016,9425502,12440349,9076735,12354793,14615278,4136657,5581079,4026878,3874423,8272644,10351655,6288539,11539842,2675162,6941915,3799751,11785760,13969843,13454937,14032777,8845775,12649559,7490409,8748936,11501652,11648684,8846849,26805746,11813022,11466528,4379257,7409587,4720643,8245233,7943128,6623985,12828387,6441022,17360448,10411516,11003946,22336452,15376941,13958978,14404627,6802362,5453262,5435279,5833208,13479814,5036774,8458826,8939259,10414916,7744832,7519510,7487243,6955869,7253212,18866712,12932422,14348542,9143356,11925484,9468937,19499320,8648705,7519827,10813063,7984840,14030575,14275292,14474531,12980389,21048616,11190335,14107084,14274274,8295477,6867605,16857624,6926933,9756567,9895968,11008254,14997280,11307694,8269408,8700028,10345654,17840426,11742467,19619700,11105295,11662082,20213614,13797161,21436244,12316956,21650834,24951050,13792346,11983848,12743054,23932462,18618588,15760495
1671,1-oleoyl-GPC (18:1),Lipid,Lysolipid,48258,LC/MS Pos Late,100001272,1540,522.35542,19420-56-5,16081932,17240641,,HMDB02815,30200916,51448712,36226944,40073776,33559572,21591804,51443280,36482032,24825364,42559616,35755616,29314328,39722948,35255380,43846376,44106972,46373432,43329180,24463540,51675528,56373292,31371468,26774148,65220788,58730308,39360952,26392904,62090124,62946224,21396542,20768594,36833940,53765440,21480644,25533540,56819856,48953548,25143666,33587776,43409220,36816128,42936032,54464964,46500292,35605376,51454824,42529912,49697084,42150472,52160572,54940216,77309744,64635064,101647112,31708280,42735780,62202792,64583804,34702384,43481612,61941692,46235712,36687648,38000176,37552720,37245680,34213572,62855276,86467832,35680320,35961720,40695256,27144564,41125420,49189360,40539572,56338356,49239944,77572864,49068208,69525248,45081820,48977336,36771944,54010100,64705856,50175456,65752120,48664760,64500632,48504796,37931880,37195072,33642872,46585268,46723168,47176280,71582072,26825838,27207486,32060810,23982086,41432768,53923560,67645136,37918532,51108596,37600420,53471412,43159060,25314204,28645578,32611108,37911876,32216512,42023636,51179080,50985192,53760772,52301384,49691400,55321080,72876480,50210620,42396528,21242644,32728150,28269316,57586384,37985760,47666868
1704,1-oleoyl-GPE (18:1),Lipid,Lysolipid,35628,LC/MS Pos Late,100001569,1554,480.30847,89576-29-4,9547071,7826021,,HMDB11506,1048201,984869,707523,841494,929029,653621,1291575,768471,1380311,1079162,1087792,1474124,1195557,1125153,2041129,826509,1113783,2120244,860383,1469842,1878309,1209617,780274,1322749,1233936,1565389,1645630,1963824,2202873,896934,483951,1094924,2128311,582724,533082,1222106,922514,487732,429767,885398,1717659,925316,1088595,1626906,991109,598439,901895,1131210,1261110,1001416,1442871,3395467,2457830,3474301,956803,1094934,1632974,1765986,1279253,1491454,1434390,1294077,1814348,1091353,1207704,1899545,689816,1521362,1871014,1155805,907563,1148546,1528071,1027837,1843823,1096660,1246621,1399790,3268331,884307,1861626,1050343,1388837,1761817,1945525,1962292,2216449,1935368,1559515,1792204,1945117,1126842,1053843,959941,1751334,1109094,1137956,1381496,986576,934128,962876,705131,1907657,2564508,2353168,1204540,1731455,1565788,1349105,1633442,925102,695888,1410980,1886020,1142432,1694487,1298596,1847088,2005017,1922407,1451367,2275420,2688510,2135309,1264583,990347,788259,986352,2816108,1781040,4394758
1727,1-oleoyl-GPI (18:1)*,Lipid,Lysolipid,36602,LC/MS Neg,100001777,5599,597.30453,,,,,,846778,400901,769401,430015,,,339084,83576,371039,173601,201288,,52658,157792,601844,306614,,,,156879,,291999,,959516,610294,571976,312102,478500,316865,387416,,378571,304835,129581,,,301618,245989,,1096027,236414,,326039,,203985,198477,658864,370960,272445,94335,261248,648561,,1613742,,,,369226,,,,,657328,227367,412571,291303,,486950,644071,,143532,323262,203828,,545407,140820,516999,829916,1163386,235683,1122338,516408,,,,168842,,545458,171108,,589906,416087,482293,1274049,1444394,463395,471610,653653,414737,170346,288191,160584,368446,1300260,517726,,,,381756,201027,424644,606819,,566474,496114,533529,,567976,261199,441550,358689,447146,462485,396691,,87182,117203,277424,1214656,307672,
1810,1-oleoylglycerol (18:1),Lipid,Monoacylglycerol,21184,LC/MS Neg,100000924,6500,281.24858,111-03-5,5283468,4446588,,HMDB11567,8418629,25288198,5628237,9552546,5130166,12119809,6391249,4642818,,4497096,7068978,4381379,,2755209,5309808,10256329,8183697,9469082,11304528,,,24132568,5016095,6462401,25817492,4976505,27001714,4299349,13239322,872541,,,,,5017981,2175221,,,33250392,3131550,5859154,4684736,4807955,2477207,9082546,43268564,8531953,5871529,4096111,5863559,9897138,12688447,5714408,26266424,2151996,1860706,,991757,4379428,2664317,3144572,,3492417,3142488,26988332,6573987,4621948,12815747,7118973,,,,,,3417306,2825909,15498066,4522434,16381294,,5533343,,,1446480,5249245,,10142369,4881502,21678694,5000741,,2418194,5026918,5063218,5610365,8163396,12213201,20883720,7646754,2956439,5221596,10661451,4498933,4093714,32831686,27300318,25508604,37267552,1778662,4385970,8831914,12752456,,9220898,13286790,7208278,6140852,,4287234,10445738,5334345,25399190,,13456224,5572835,,,11804171,15485379,14235307,14320594
1570,1-palmitoleoyl-2-linoleoyl-GPC (16:1/18:2)*,Lipid,Phospholipid Metabolism,52683,LC/MS Pos Late,100009075,2003,756.55378,,,24766675,,,6787583,9235925,9162742,10479179,5959218,4257371,13473735,4425178,5007793,4274831,3880287,3744784,3961913,4932365,4824449,7657255,6820194,8680171,2424958,4370873,19675480,8387412,7055886,8299178,10194090,5932066,3752327,9857324,10278275,5634963,1838380,5678298,8596610,5742322,3191353,4977717,14966579,4385623,4728642,6864066,5728583,4921018,7038849,8406399,9361788,4726901,8205088,11117916,8960108,4670811,10884392,11320240,9830568,15368639,4162446,2899041,3971952,6487047,2936432,2147425,7870857,3131367,14318494,9663176,6231845,7873783,4024421,12929480,7572203,4780627,5420239,5984048,6732595,6496795,5171225,5853718,6492669,4820727,6898791,5692703,8341856,5860196,5341016,7967798,6699443,9247782,7633531,2655026,3434054,5559061,4628269,7985834,5810248,7678417,9186691,8978815,8969454,6182115,4906378,3077678,3470667,4531713,6984719,6135573,6375949,2356542,3560343,3488876,8880869,9057124,4620209,4194998,4603471,4311506,4952392,4200796,4176881,6684051,7532453,5362078,5822854,7470081,5245771,7633279,9706705,5191720,3839037,6696013,7586335,7258018,7951767
1835,1-palmitoleoyl-2-oleoyl-glycerol (16:1/18:1)*,Lipid,Diacylglycerol,52632,LC/MS Pos Late,100009053,3035,610.54051,,9543694,7822644,,HMDB07131,175825,334492,130598,217897,438244,351393,620145,108948,185940,248605,223625,222980,237168,,571876,800959,763196,,296015,,403533,1791748,,856796,582831,298289,380046,247167,,75810,,,,525143,505847,,695979,,163163,,283409,165122,238645,150929,919924,636827,315557,523476,831139,,,817532,513635,2067693,312105,322059,310055,1004025,504057,,357950,91337,,194665,686269,974238,413876,464636,,,,226759,,298044,64013,160767,213215,184837,230358,,170458,,134951,347326,,226529,384772,592632,226981,968823,266345,166932,288350,97694,1761313,,,688793,565345,65168,394490,266943,1049807,707355,594719,,97435,,,54459,,48479,180581,,926091,1009109,764154,190766,125316,,1666710,2159720,1925253,842465,,330170,329109,487646,638976,723547,1060074
1838,1-palmitoleoyl-3-oleoyl-glycerol (16:1/18:1)*,Lipid,Diacylglycerol,52631,LC/MS Pos Late,100009054,3154,610.54051,,,,,,97605,,,,,257578,303299,85370,,81192,79008,,,,,284801,208523,332685,,316810,501589,542014,610885,117192,351566,246210,241893,140834,,,,,,223827,81085,,,,61386,,,43978,,225733,159904,,191717,226700,296824,,154841,347627,347582,1002829,147212,216588,,332426,162427,,,90620,,,338746,542721,235980,245285,,,,,,,,,,,236523,373365,,,,403531,179998,67744,132734,165804,119537,,,262449,246240,,521176,,,587914,219204,,500870,,1461461,1030628,,120552,,,,,128648,,,362454,,289388,,355641,,735565,543166,791987,643931,,1411302,250818,,272880,,,297206
1665,1-palmitoleoyl-GPC (16:1)*,Lipid,Lysolipid,33230,LC/MS Pos Late,100001511,1450,494.32412,,24779461,21403152,,HMDB10383,2771594,4475274,3703778,4110982,3431348,1898457,5886080,3154400,2665352,3065208,2988570,3669351,3056680,3825845,4207010,4806787,4726080,4288038,2170453,3366098,8108874,5006347,3509834,6876030,5568601,4981757,2396131,7140259,5356923,2536219,916693,2683115,4245030,3155255,1971237,3690365,7533975,3004594,2856328,4592066,3957280,3991306,5729226,5549774,5605122,3640470,3420834,5039890,5322089,4492850,5692786,7106533,7391738,10612531,4165124,4655488,5654914,6863034,3874273,1958371,4659546,3316099,7258929,3655765,5831291,6063938,2711719,7667068,8262144,3561305,2910191,3455375,3273462,3144187,4190181,4117982,4195362,3345143,5986240,4498668,5099848,4743564,3992585,3994851,3814965,5785101,4503231,5654530,3049470,5949887,3055873,5489385,4416175,4877067,6568181,4816385,5959351,8125751,3237035,2275772,3635086,2233745,7980574,8680476,5874150,2953529,3558198,3175095,4071029,3737495,2130886,1927591,3205683,3683406,5244329,4370291,5292461,5071481,5967981,4504020,4596596,5456967,7393938,7041404,6708776,3014375,3591485,3347327,4175893,3470253,3242401
1567,1-palmitoyl-2-alpha-linolenoyl-GPC (16:0/18:3n3)*,Lipid,Phospholipid Metabolism,52684,LC/MS Pos Late,100009076,2034,756.55378,,,24766646,,,3414356,6071267,10471336,4745035,6966374,6738826,11379417,17299868,4563459,2975913,2676226,3519195,3716721,4255393,6318605,3746256,4323854,4981900,2039548,4358271,5890388,8062966,3584493,13655666,8041749,5114288,1887987,7326647,8463512,6306303,2930566,4902544,12671302,6034075,3201742,2741331,3463845,9033727,6255047,6435898,5268353,2215489,5928016,2389517,10309621,6310068,5865317,8343157,8788913,4144753,8862527,9966945,8117060,21982848,6075747,2363125,2407359,9863723,5065976,3445805,9851178,4677594,18572974,12715038,8341292,8107047,4935951,7135595,8335834,14147290,6601499,9699206,6578728,4915828,13283811,6382208,9278003,10980058,11186776,5165151,9089450,9545453,3819225,6495858,4751756,9346144,8486682,9758678,4199730,14832326,4070267,8619690,5074036,8877332,21207586,6133732,21318044,12771860,5951020,3130598,5190443,5584578,7076554,7042205,668003,901972,1909447,3047847,8284263,12555554,5632048,4915632,5245682,3379584,5456224,5112540,6541097,5651617,5585444,7012412,7501020,11560889,7648580,9805474,5491127,2344289,5227118,7079625,7105161,3014045,2532756
1516,1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4),Lipid,Phospholipid Metabolism,52462,LC/MS Pos Late,100008914,2091,782.56944,35418-58-7,10747814,8923140,,,252935616,407440128,229654368,194627536,393541120,391850336,323513376,325940992,233474224,263168240,255944224,361395808,427448672,272505984,295610752,339720896,329428672,323209536,337317664,292469824,215477520,279278400,221157264,235807248,243079264,405843712,313185760,509300736,486025888,193446048,326370336,227616704,244367744,339324832,396484832,357724192,455082784,244348448,316174432,296370400,417661216,416275936,195121392,231938064,401159968,621935616,298936768,274356480,600538304,420991360,360003072,487428544,309895840,316722368,310680928,431283072,454095616,278071232,252849152,290599360,339508384,248462432,502926080,377270720,430222144,246896512,278078688,274449408,174504256,374866816,362112224,331273760,159215472,272361920,194870224,191394880,410198464,316489568,262109520,435846368,335407744,352074560,383681632,400244800,376727104,422299072,354860640,230684176,219061840,276136864,215119568,436628960,353327264,445078176,450904160,415577536,498176704,411698304,333041408,222248928,233394848,257346368,356034176,379030720,407439840,268833504,316427904,332335296,326196320,345373728,255381632,249374768,291849216,280801216,429503488,426364960,433480832,339168896,332403680,463910336,389254816,526730304,429673248,330071936,456736768,315271104,243751936,358520288,377252960,338666272,354040672
1539,1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*,Lipid,Phospholipid Metabolism,52464,LC/MS Pos Late,100008990,2198,740.52248,,9546800,7825750,,HMDB05323,1051982,1808349,1465929,1127427,1838765,2986954,2269569,2292618,1343872,2102561,1690416,3284817,3220508,2384192,3384744,3079874,3617578,1858773,2645076,2897960,2578228,4524454,2732761,3258974,2787161,2944971,4230447,3483846,4989105,2118067,2609738,2450720,2903527,2448925,3245416,3429784,3653644,482538,782774,914540,1427295,2339319,1860449,1558940,2736119,3379120,2657421,1875305,5523968,5754925,4102850,4685151,3668476,3726633,1362621,2174384,1922407,2339941,4505167,3218912,3782024,3428439,3847298,2288328,8698230,2125789,1774773,1878207,1843261,1730714,1111688,1709920,1408255,2431108,2306829,2011379,3386581,3240717,3153244,2312581,1717863,1584688,3401373,2229116,2645942,2604516,2719354,2680774,1686004,3507687,2568832,3053514,2642651,2611456,3431612,2468988,2449914,2255033,2123840,2197271,1652972,1454582,6029249,5271170,3863329,2077431,1979975,1823696,1428361,3138966,1733864,1994712,3118275,2640632,3752324,4578517,4061918,2731689,1995283,7211169,5668855,8927475,8641110,3566875,2435974,3525944,2390758,2097499,5233842,4466572,7420171
1530,1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*,Lipid,Phospholipid Metabolism,52467,LC/MS Polar,100008993,892,857.51855,,,24767674,,,461352,632551,539982,507549,558844,656133,999692,762816,481296,567401,510841,511427,443305,428655,627321,524569,612422,595581,640572,762218,847696,2129647,775848,1412563,1192570,565274,734154,628607,770797,1008605,494292,679380,608102,629131,503262,507077,1055884,236497,470028,1081866,672819,512513,746176,917645,1219684,767025,883065,859610,745445,573395,770699,786798,733581,584203,737002,586854,829319,1499978,971489,651049,858149,497941,1123306,719627,1311068,1272460,764977,738539,756334,634509,369108,504711,760606,657635,877864,459349,1098608,695225,1171902,453929,407064,569738,369454,770516,496460,607802,605386,624053,309083,629339,455352,1039695,723651,816514,1586031,1056449,1452358,1551189,803004,437250,899777,603716,1009206,1027303,878377,213817,523915,336892,692133,616567,713663,649910,600965,807412,1162483,975459,1140924,702805,524907,1388750,1953327,1457670,2370833,1355860,878860,576600,480874,634274,606734,421032,1173024
1631,1-palmitoyl-2-gamma-linolenoyl-GPC (16:0/18:3n6)*,Lipid,Phospholipid Metabolism,54812,LC/MS Pos Late,100009154,2034,756.55378,,,24766645,,,2435620,1995287,,3505820,3882112,,4666608,,4336194,2201687,2262822,3036746,2225697,2388768,5692186,3713529,3255701,3845864,1647685,,,9727697,3126969,7933989,5625828,5827603,4195219,6127091,7499230,4273561,623149,2378130,,2418064,1384621,1942774,5152676,,,4537148,5272466,2756960,3232265,,3841846,,2145552,2568588,4392662,1915496,4037693,9270662,7555761,8767383,4247112,2378732,3715661,5674651,4382724,1266937,3138679,2435575,13848801,,5288589,6238842,,3192371,2520625,3026810,3785574,7178806,2750203,1824280,,2677186,2747372,2621843,7199844,3222110,3523385,4221598,4061770,6361195,2858321,7832096,6522027,5525004,1366933,8229287,2318021,5151904,3884421,4597925,11619485,7133151,10345545,8851352,4995984,1778063,6635452,3623339,14716865,11720828,4013477,2097947,2493951,2789193,4620119,,3548541,1655244,2998366,5748003,8350598,5734337,7537956,4808290,5737564,8203562,10862198,8154892,10273918,7075927,4940150,3764456,3365661,3458833,5990026,5277028,8168999
1839,1-palmitoyl-2-linoleoyl-glycerol (16:0/18:2)*,Lipid,Diacylglycerol,52633,LC/MS Pos Late,100009052,3080,610.54051,,9543695,7822645,,"HMDB05207,HMDB07103",1303835,2749645,1436979,1791234,2019925,2226554,1421437,1449206,676923,921136,885206,1559371,1169689,1104020,1591023,2123011,2226083,1399748,2043190,1574736,1748295,3996907,2909671,2615015,1999756,695864,1243994,1138479,1470450,984071,1110184,1114008,746861,1707709,1403738,1285068,2487297,250242,1654670,549924,1609007,1594887,1469542,1355339,2343950,2680889,1323056,1613420,2873169,2814996,1437995,5679889,1555661,2574615,1064466,1329209,877071,1433203,2264368,1503065,2284201,1667909,6646548,2773862,2972293,4198386,3078843,2062798,2136065,1686433,830483,902163,1066189,2095215,969472,1077310,2273954,1559532,1289978,1893644,1214502,1067060,1327605,2277824,2772461,2116699,1985192,3718686,1909185,3000310,1263791,1213167,1385348,1215429,3692151,5430335,3658985,4266916,4099667,1784751,3213063,3243781,1191817,539284,2949017,829973,1874819,1324806,2105147,2809313,2586205,2081036,2783327,3340717,4330265,4307523,4821056,2365132,1510191,3413402,2215601,5243228,2935452,4336620,4339674,1917648,2129775,3224297,2603430,3629470,3674652
1509,1-palmitoyl-2-linoleoyl-GPC (16:0/18:2),Lipid,Phospholipid Metabolism,42446,LC/MS Pos Late,1537,2160,758.56944,40811-94-7,5287971,4450224,,,451123040,627379200,618223232,448387296,661762304,601906880,656920640,718926336,418077568,399083360,321361792,456340672,404201408,437376000,500715968,421550016,372690272,467797024,334933216,485800128,675307136,599457280,537337280,602949504,621638080,461487968,313490688,656070016,613048320,511995616,470924416,559310528,591990656,498765280,374751360,479348512,816505792,438796384,481102080,438445632,623814144,464964320,629954752,578224768,720834240,597438656,609324736,590189248,711501376,633790656,603957824,834722816,599414656,687952576,443740928,382386400,365202848,496734848,371973568,415027872,600377216,493157344,1042237952,671377152,515359616,746813824,537083264,562301376,602310208,603478208,545750144,506307584,605646976,583240320,535772832,586189888,673963584,706944256,748468288,528044800,592741696,629514624,454158816,633625920,499459136,826453888,591005184,533802848,422365248,602316544,446855616,692338880,477928064,696896640,1053856384,953243712,1000204992,759789888,596450688,542627520,475792672,516639872,616604544,621923392,516884224,241487360,319352192,318274016,713350720,792152000,569919744,592835584,494895456,637637888,671557696,490865568,672741952,531187488,555131584,776909952,599986112,735267584,593177152,712481408,645418368,596973952,487070784,626520000,821335680,601496256,731541632
1541,1-palmitoyl-2-linoleoyl-GPE (16:0/18:2),Lipid,Phospholipid Metabolism,42449,LC/MS Pos Late,100001870,2275,716.52248,,9546747,7825697,,HMDB05322,1004012,1733936,1759180,1173340,1799902,1987564,2077382,1990401,1244712,1211018,988823,2346722,2197375,1683475,2863548,1513629,1964708,1805128,1465042,2241504,4178417,6602594,2375516,4377407,4220348,1768033,2579104,2516621,3093924,2827835,1457015,2006025,2605680,1703892,1522156,1838225,3183671,,531700,506890,1704026,1311043,2401124,1392737,3112550,2181299,3264719,2308942,4763038,3440506,3580795,5924186,2907098,4903960,953676,643334,709398,1385041,2843953,2353099,3492272,2290008,6930483,2691846,4937516,3810166,1727145,2276449,2500380,1399469,734111,1199313,1956276,2427981,2718248,2428689,4131059,2871995,5436993,1431195,1462055,1193314,1420427,1895733,2336431,2606319,2550520,2573024,1422025,4075213,1733043,2414488,1588649,2058793,5388392,3151867,3721566,3692604,2198995,1488646,1588553,1712056,5093477,3328344,2646459,952553,790020,1109026,2335168,3944147,2771290,1923463,1899243,2925199,3063071,3135660,3524603,2745806,1871342,6574468,6161690,8295325,7174889,4431098,1882184,3151819,1836676,2895006,6450862,5362043,9845307
1528,1-palmitoyl-2-linoleoyl-GPI (16:0/18:2),Lipid,Phospholipid Metabolism,52450,LC/MS Polar,1528,910,833.51845,,,21403024,,,300888,428383,528775,398097,722096,656572,924513,744462,436666,360514,310157,446866,298750,407523,466929,512858,447042,504111,547747,574676,930126,2318525,725076,1531555,1016202,442053,563370,420115,467678,1000937,590703,741031,660450,777635,530252,281894,1205831,286944,378731,618005,545734,274711,703900,995053,1009432,582426,595649,681716,955193,638226,758529,818248,948614,1193353,516015,314669,406929,980432,767350,541872,754560,507360,2071239,886962,903858,1661220,882438,661883,667632,580469,303573,359767,927765,577750,1069800,503591,717250,621691,955703,342024,273417,472621,228824,748065,378596,467536,427574,624911,303053,426003,229951,991742,478209,703872,1592961,1183679,1290128,1642205,607617,396213,746062,686901,684064,414699,529233,164455,280890,249487,795860,797998,902393,600741,422802,820035,946559,866305,1132466,557470,554107,1023408,1512578,1193537,1591882,1683738,705586,540845,348889,528893,444669,374040,888760
1508,1-palmitoyl-2-oleoyl-GPC (16:0/18:1),Lipid,Phospholipid Metabolism,52461,LC/MS Pos Late,1539,2358,760.58509,26853-31-6;26853-31-6,6436017,4940699,,,242009760,349990784,235413888,254918848,306993920,337777120,495965888,437479584,260776896,297066304,252669360,225042560,304054208,203668960,311164096,284562368,297726176,237195120,224679248,312201152,350076896,344802336,247557680,387879968,363029248,273753120,223200960,397978240,493096384,225850432,218881888,204071056,291616576,257446176,224945136,287842208,495092448,150932304,292458656,397481376,227121312,260480576,296966080,244912944,450246048,528633280,393671648,356110848,405126592,320154496,323071840,386188416,401954304,536343840,283160672,355739072,409649536,424624736,272569056,220056816,356715520,266177056,402232960,302076928,389550336,305495904,354337984,358009792,386589376,276048416,263976880,294337792,216841104,276402944,243080208,248759328,378604352,347739104,416825056,304704576,367658784,251463968,275155296,296502304,299748832,393948256,348974496,287484384,249224240,379788608,269901504,345185152,276879904,361626464,530611136,409679872,478928832,408949664,234365616,213753024,238814576,178582176,485225600,585541696,391942272,151089872,219551744,226033040,236907680,264728768,221290080,259265776,261891296,239610400,335477920,331992224,400021824,273096672,288360128,445968032,468721632,534798752,603681152,357796288,311255168,271655488,234817520,318940160,429297888,273491872,368743904
1561,1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*,Lipid,Phospholipid Metabolism,52669,LC/MS Polar,100009066,893,835.5342,,,24767668,,,271480,305074,278348,347328,484082,418937,833457,576069,448176,399935,355844,433392,184599,269254,494723,329233,359089,369646,318140,439994,554683,1241883,365947,749254,666692,419768,465159,291441,582865,663047,349538,447861,497574,647308,394265,312558,1016797,163932,222343,643678,354122,237431,470835,513840,1103348,422511,519999,477039,845410,432665,615304,574008,986296,1399994,512070,331661,475485,858795,541494,286715,528014,367240,1442123,477178,1121640,1353925,497906,431736,527128,466208,259718,321013,620381,386308,688730,287736,358093,388001,610432,267757,316319,233310,150554,644304,316187,357341,286169,536484,320449,307569,315955,722265,392631,604752,1383262,914699,894692,1133026,381224,295500,637153,431780,819617,615046,514989,146306,250522,241573,392287,444824,489730,427740,437679,447997,649626,751687,875712,519734,544934,682678,900169,751529,1388556,1185652,537792,327504,278209,402289,607064,270947,879168
1521,1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*,Lipid,Phospholipid Metabolism,52470,LC/MS Pos Late,100008984,2160,732.55378,,,,,,9327073,12239148,10521995,12337349,17481386,12519772,28789064,22319404,17839480,13758924,11633257,14806756,10680544,9500914,18112448,14822432,14085328,10905085,9697719,11421545,30277832,33590300,13239472,32288492,19426732,19390334,11078390,22257098,28119636,14558390,1750406,8378936,16629956,17850168,10576266,12010809,37122024,8383142,8762043,26573328,12957773,10489689,16804764,12835727,40288708,21843296,16429434,19836772,26079512,16120751,21541600,23970004,26046116,55988752,22294176,18265236,21001540,30695192,15720545,5746488,13563615,8076592,39167360,20444538,40051824,29006212,10868826,17841500,17343816,14351641,9404582,18373292,10270512,10444267,15192870,10956220,13529590,14744006,35081192,11562410,10859035,11455494,10068280,20781680,10194394,16575633,22900490,14245896,6375028,21123752,7846112,29298560,15541552,24759228,50035664,28817320,40548892,34684724,9303108,5265789,13980363,8657644,67413688,75614104,26545536,6226312,7662855,8095372,7110605,8292808,6890151,5880368,6659438,11599016,29979902,23902504,24653806,13958823,17823980,37175692,32281444,33937092,47600280,26484492,18020676,16375674,12249205,15066111,21311048,11008938,24224492
1558,1-palmitoyl-2-stearoyl-GPC (16:0/18:0),Lipid,Phospholipid Metabolism,52616,LC/MS Pos Late,100008921,2653,762.60074,59403-51-9,,24766643,,,3140360,4688200,3512036,2696155,1936192,2756607,3223155,2707368,2277136,1951478,1694785,2534925,2551646,2007704,3100280,2553464,3566355,2436211,844509,2494847,3103804,2695655,1477052,3027698,2463372,2182527,1843376,3726207,5661822,2641867,3088519,3106923,4824639,3172177,1754285,3220564,3551401,2059245,2684996,2536297,2632282,1807375,2950213,2581656,4395827,5955962,3981287,4637466,3178726,2279852,3028321,6697821,3874295,4749927,3199339,2634137,3019863,3890629,2452862,2033968,5477250,3501968,2992398,3383784,2445041,3788485,2649707,3483684,3518940,3146321,2133330,2503491,2390462,2742809,2971118,2719521,4442181,3285920,5380303,2929232,4550442,4449427,5732973,2848119,2874049,4587874,4572889,3222840,2240423,3470281,4335666,2835166,2750616,2764998,5896406,6142955,6661464,4870855,2684219,3008831,2514158,2229748,2548002,2967360,3872309,948372,2023720,1997191,4315747,6686419,2352355,3026010,5850475,3268784,3732540,4268902,4372260,3595344,3190777,4144332,3619639,9257922,6144546,3829133,3531020,3067494,2525046,3410342,3546997,2486642,3786327
1840,1-palmitoyl-3-linoleoyl-glycerol (16:0/18:2)*,Lipid,Diacylglycerol,52634,LC/MS Pos Late,100009055,3197,610.54104,,,,,,1307878,3488132,1257770,2100395,2098841,2979758,2069766,1338427,879412,946221,1081769,1946885,1303313,1650367,1823502,2654872,2966320,1742488,1755256,1599464,2177641,5471357,2132619,2393927,1938400,1734125,1139346,2587865,1560136,993177,1242624,1116546,713840,1994836,1945736,886055,2197812,551070,1577007,582687,2085363,2060107,2725558,2509448,2656426,2838511,1119728,1684180,2200054,3529424,1767656,6606828,2052593,3650441,1247787,1633952,733627,1970290,2564444,1779489,3405472,1284945,8420501,2882692,3397895,8643860,4359049,2469889,2066258,1669571,1110211,916934,1142627,2757321,864943,1449430,1799884,2528922,2242997,1475313,1504919,1198589,1037276,3348330,3370194,2900605,1757249,2511675,2241725,2765977,1505619,1903390,2523944,2738413,6239355,2852943,4611348,3244555,5529662,2217196,3719553,3246150,1901078,1325968,2179219,1110101,1768968,1725281,1952014,2544915,3041394,1912201,2980844,3331105,6636531,4377477,6987676,2981027,1529931,3945736,2674710,6683064,3143366,6474835,5597372,2310945,3431724,2968991,3471104,3160053,3103187
1741,1-palmitoyl-GPA (16:0),Lipid,Lysolipid,34428,LC/MS Neg,100001445,5600,409.23606,17618-08-5,6419701,4925335,C04036,HMDB00327,,125360,80712,73748,,,,104474,,,,,,81315,,,111801,,99409,,,172734,,199287,91752,,80027,214686,42881,,,,113501,80294,,,96667,,126062,118411,,,62307,131745,158111,106146,175346,103554,,139456,,61450,,92108,,,,90518,,81154,,,167828,162895,196702,83507,109385,81120,156402,,,,54446,,,80483,,232912,,,109057,82918,63409,,116441,,,179209,,,,137652,100797,150557,80761,,240761,288719,144403,,,,,,100416,,,,74580,178345,,76555,92201,,167457,181347,122351,,,,,,124294,202881,,,92549,61822,,,
1662,1-palmitoyl-GPC (16:0),Lipid,Lysolipid,33955,LC/MS Pos Late,100001263,1525,496.33977,17364-16-8,86554,78064,,HMDB10382,112443520,258640240,163828976,140653424,176889600,134308928,207849424,191041536,97135336,180652048,159549728,160164416,180515760,173005344,140184160,202361696,190366224,176564592,153081104,206712208,197204032,167354144,123630200,254242544,232120672,155896736,115579736,273810912,258472112,90359776,104598648,164456816,168045024,154842688,165217552,215941488,283962816,112721880,214615520,164743456,198720400,225621072,250417600,256115136,239846032,259881872,155271872,222978176,258738608,275417344,226855744,394186176,251186128,337202592,168347040,197809872,213744672,266774992,191874272,206049408,289028960,220777296,301462848,252264896,208108400,241237248,239010832,287223936,319519488,203771840,178580784,161077184,146334784,189405216,174260320,199727808,223420304,220271312,256662704,214982512,252266256,267555648,212522928,213731520,306568352,367337856,260686624,310042656,224034656,292666528,188783040,208985232,164563296,214294096,249536272,233582304,308634528,386181856,184978784,153737744,212273456,169811184,133550224,141176752,239221776,158793600,185901344,161829840,256966848,232671008,158201968,180560112,204117408,201317936,243817376,248757808,317641760,216079104,189585296,236266256,235657680,323961472,298821728,322668352,304675968,123758768,200800448,193003328,191861808,182739904,187242944
1699,1-palmitoyl-GPE (16:0),Lipid,Lysolipid,35631,LC/MS Pos Late,100001567,1544,454.29282,,9547069,7826019,,HMDB11503,816330,2915144,1099728,823914,1520524,1938974,1630324,1490983,912580,1886704,1180838,1821874,1859955,1684003,1590859,1827666,1899136,1646905,1669709,2415846,1969674,1992893,1393715,1955108,1740288,1607783,1797107,2226494,2104799,837280,964786,1309517,1717739,1215614,1688843,2018517,2182249,795472,1522635,1332691,1069753,1753976,1590173,1564121,1618772,1893259,1866357,1685500,2844101,3021835,2390096,3693970,2355760,3081876,1061152,1490713,1832576,2357072,1956809,2867708,2807377,2263202,2877692,1939097,2932278,1470459,1617777,1759591,2207017,1487900,1152290,1217507,1353059,1922172,1773461,1800475,2263583,2240904,2583281,1155767,1533217,1570441,1869534,1939453,2603814,2582277,1844431,2254964,1999356,2931313,1776588,1571214,1301351,1278104,1939849,1845067,1853906,2521041,1192763,1152111,1589809,978411,1534936,1432780,1938657,1240717,1202995,1146729,1220003,1857275,1005730,977660,1251926,1684297,1884031,2165282,2314392,2018069,1733736,2951091,2563392,3677564,3834235,2697195,2137488,1340104,1753687,1225220,1649461,1659795,2723937
1746,1-palmitoyl-GPG (16:0)*,Lipid,Lysolipid,45970,LC/MS Neg,100005717,5570,483.27284,,3300276,2548639,,,,,,,,,64977,,,100469,,104841,111126,80194,,,,50424,,,,76143,,84002,,,71605,110549,84247,,,,,,,,80266,,,,,,85832,66028,199776,134761,80142,87038,121530,127428,75629,188724,114768,,,,,76317,71694,60826,94895,,151433,152514,86182,194845,80438,117197,173256,,,,81563,,102000,97203,106257,92079,209436,,,,,,90701,,,195714,100119,112018,66683,,,108286,200687,191623,136794,310969,62300,61200,53643,77482,107508,110649,,,68868,,82890,,,,,61843,147572,118554,150921,114458,,155605,160572,164456,207521,193699,,65548,76680,89468,97857,136466,171369
1722,1-palmitoyl-GPI (16:0)*,Lipid,Lysolipid,35305,LC/MS Neg,100001655,5564,571.28888,,,,,HMDB61695,,521599,597917,157404,195099,,324323,195955,183162,361744,162090,157974,,206048,316103,200455,,,,199349,147787,264127,139327,1136939,312179,231552,308801,322182,89609,177030,,249693,264390,183736,197797,,172565,199772,323885,912753,,,361763,263460,185293,693658,782161,392729,379850,154295,348512,287297,,353527,119678,,,303664,,57932,172979,,655340,374235,698971,151449,60851,439467,620681,246993,,143139,,,500863,132444,650692,673276,544488,159284,189902,257370,,,,93556,186321,183360,77550,67122,,149690,503930,856314,703511,480103,497929,1026054,343171,69971,217663,135837,105916,312864,262690,,,,208006,,315923,289514,99479,220099,391376,234228,280365,194974,,279740,481014,270778,491232,328497,104680,,161083,122059,242189,,195244
1511,1-stearoyl-2-arachidonoyl-GPC (18:0/20:4),Lipid,Phospholipid Metabolism,42450,LC/MS Pos Late,100001869,2300,810.60074,35418-59-8,16219824,17347139,,,212932576,273049024,183185760,197662144,194517648,160711168,160203616,145455520,104128056,103111408,110578240,194997600,204073952,149428560,212245344,241625008,263248800,214377936,109493776,141534464,141638768,165142640,126931560,134891632,126691328,187995072,153146240,315397888,334798080,138204512,144416016,142841824,142753696,214293488,177325424,235190736,215637152,156289712,146882864,166329504,213050992,177062432,135724720,124793784,235000768,375225856,160320736,157160624,258775264,172569792,203937472,334700640,156018448,129633032,152675888,187179184,249669008,149211424,137063104,117052568,207394560,148335568,160717216,161699360,172144736,154852256,122458208,148338832,86314744,184475488,193219760,200157520,92218816,154509216,144341776,120272792,257331024,190353008,197879616,255835248,239435968,250647552,288468512,175272512,186657056,228342096,182898832,103085128,100608408,104833680,97654616,209076352,194008192,195761328,245434368,221718400,277647616,215127072,188231600,121007048,146612384,135937328,149548496,184057920,236354272,127686800,195088816,195345744,247423408,253221168,163901200,132822848,178868192,174479040,293623008,269168672,242277840,199032160,190794560,310755936,248873456,375306432,295700608,223051104,254396976,148410112,147319888,168705520,180919872,178862800,186963680
1536,1-stearoyl-2-arachidonoyl-GPE (18:0/20:4),Lipid,Phospholipid Metabolism,52447,LC/MS Pos Late,100008977,2424,768.55378,,5289133,4451158,,,7742954,8660402,7461246,6468443,10069395,8826061,8276789,8358115,5811339,6540092,6233640,12080169,11217881,9233863,16224264,14557299,19639892,9407957,6150818,7393374,10368478,14314817,9447641,10300638,9576743,11399153,13507055,14094156,24077510,8755510,11035296,11323785,16672345,11278924,10203537,15333550,13736548,2320884,3170371,2936447,6717146,9456026,7891942,5296173,11404797,12064207,10335982,9371290,19354996,17274218,15767654,22158660,14002798,15061105,5746017,9845308,6842350,8153895,16799092,9095087,14497050,15781931,16728891,9818745,20552636,7955090,6214235,8072473,8016125,6300751,4956954,6885189,5468635,10541133,8105869,8541090,12714802,11680552,9393739,11487154,8910460,7380037,19930564,11387170,10874015,12158491,15043437,10704638,7062037,13038573,14020390,11086428,10589763,9850319,13392557,12215703,11155957,8290111,11753750,11608764,6563096,7635617,17842660,14748429,18114908,7440560,9319816,7162811,8511087,16624250,7413837,7867146,23109274,11778514,13839867,19400916,17466970,13469850,8888943,27488536,19421824,48674576,37002944,12441506,12070730,13523311,10982045,11056261,17587648,21420904,25167984
1525,1-stearoyl-2-arachidonoyl-GPI (18:0/20:4),Lipid,Phospholipid Metabolism,52449,LC/MS Polar,100000616,870,885.54948,,,21403055,,,6128147,8207283,7804583,8354412,8723027,6908051,7055438,7463278,3766954,5228343,4858980,6095370,5159695,5845615,5985805,6672361,7938221,6919165,6732416,7756190,6573584,7328973,7412038,5187005,7491749,8358965,10540956,8184078,12891819,5732412,5322521,6072155,6371875,7521971,6320776,5401409,7770261,3284914,5627922,6578349,7697847,8087971,7325940,9798002,9234214,6733997,7855733,6511833,7470652,5533682,8169756,7775509,7084647,4912566,5933008,7414456,8776539,9562225,7029026,6142100,8901978,7031538,8702716,5506885,7232939,8852653,5820421,6708013,7029939,8076988,5952036,5439660,7380575,7739226,5890425,6967401,8241925,6578081,5870316,7468783,5675149,6071161,7447343,9366405,7510495,8467703,6420488,6039472,4859935,5757377,5494440,9486558,6810319,11118445,8773674,8904813,10522948,10713043,9383650,8402637,8060059,8880261,8683146,8969191,8591971,5670575,6587577,5112743,5649670,8154569,6104694,5365288,7538952,6835682,8019041,9278492,11187802,5605142,6489552,8307491,6667694,12226049,12914195,10580153,10444441,8237777,6464249,6179334,6801253,5095518,6548813
1517,1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*,Lipid,Phospholipid Metabolism,52452,LC/MS Pos Late,100008980,2380,786.60074,,,,,,391537984,387380448,452131392,399228768,353212576,240925376,400705216,360835712,215133712,184054336,167599712,237213360,168187696,228279824,382629440,253424704,289460864,312319328,92581712,225999200,446352128,420589984,261707680,382491584,412000800,224678336,175290992,317614208,360043136,395732768,172349120,334929472,416687424,269811936,124139104,274779520,379427968,264705,229930000,253905968,362288416,174445760,402105344,307785440,476104960,252305040,357719648,438402112,297053984,227697440,352751168,512931360,367822336,396872384,255180144,119021312,151267424,261701344,190874944,171563936,394087904,288752160,415651104,351154336,225228608,465793472,235432736,302370496,339705696,288794752,292693280,294060032,343203872,327090720,366038560,349816480,406313376,379175008,567151616,322064576,393345152,443034592,307752512,290494048,240741008,421421952,348557568,300611808,223423744,326281280,248377984,316122112,281639904,309227104,596752192,536706496,615116160,455074784,362767968,256836976,300280064,331832672,329682848,262423104,274676064,102498208,205476928,198640880,516117728,539815808,343626848,306690496,307232160,402080448,407524896,308830496,437824576,344509824,350182880,509081120,434378016,534694272,456592224,503549440,344248704,286771872,258961280,361340640,404800352,374385056,431355296
1544,1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*,Lipid,Phospholipid Metabolism,52446,LC/MS Pos Late,100008976,2522,744.55378,,9546749,7825699,,,2653847,2760309,4828254,3298603,5320212,2737279,5326598,3906216,2698562,1632285,1660816,5213045,2432441,3005292,7372390,3870910,5778913,3802833,1039526,,9076833,11919687,5309929,9729799,7617888,4049471,3382462,5643282,8792898,6758912,2131183,3880427,4738884,3425513,2184076,3179397,6854327,444057,888857,1059682,6189219,2877268,6246947,3954746,5899444,2797712,4844050,4159981,6584240,4117014,6802102,14561986,4878411,11276261,1855088,761215,891877,2056115,5272084,2261828,6521773,3556155,14176412,4378967,7587497,11436298,2692963,4223801,5151503,3099409,1757810,2456578,4955492,4766432,4806216,5608824,6187258,5893982,10933895,3109224,4070632,3921183,4191204,5087623,3816970,6253624,5827041,6097936,2624023,7961919,4069290,5309496,3370493,4089169,12583865,7745631,9888042,8302395,7239326,4135417,4403657,5476704,13421682,8370080,6595383,1526741,1929278,2231684,5250220,8575109,4810211,3498057,4950749,6670669,7785602,6856322,8981616,6322983,4109342,14757246,11131654,18808534,12246483,12066033,5597501,7757996,3901310,5794978,16669948,12712105,22365440
1531,1-stearoyl-2-linoleoyl-GPI (18:0/18:2),Lipid,Phospholipid Metabolism,52468,LC/MS Polar,100008994,910,861.54985,,,24767694,,,1134866,1371338,1977397,1950616,2042884,1463690,2434024,2482022,929103,873811,894465,1746450,874819,1409356,1340991,1574389,1636729,1851473,1439364,1859610,2732238,3541140,1922955,2438029,2535349,1400726,1684285,1361902,1787571,2054940,1559601,2413229,2345158,2723748,1829730,1289612,3119262,1135750,1187552,1455646,1872090,1203246,1880799,3081556,2120247,1109837,1601641,1746730,2635716,1552412,2711592,2443429,3804269,5048317,1241151,764882,1101429,2031464,1516684,1388735,2358900,1586212,4762797,2216642,1997286,3479112,1835286,2230376,2264141,2554041,1145251,1163574,2428745,1693654,2468041,1679122,1763041,1703735,2171576,1477754,1292756,1624198,1143894,2440569,1265818,1612954,1142344,1889227,1203585,1313010,1068109,2329073,1486144,2216339,2975841,2557284,2511392,2863418,1975478,1294323,1863641,2411771,1226700,1007742,1417200,758759,1136413,966957,2369943,2589525,1717473,1407995,1015339,1676037,1981473,2133768,2730332,1386048,1420624,1865324,1810666,1906694,2220952,3921599,2190452,1433397,1173409,1233692,1647156,1013013,1996165
1512,1-stearoyl-2-oleoyl-GPC (18:0/18:1),Lipid,Phospholipid Metabolism,52438,LC/MS Pos Late,100008904,2644,788.61639,56421-10-4,,24766704,,,42486432,41768120,42702172,51822144,32095008,28429952,56202004,42194264,37299032,28211638,26243782,28043140,28858748,23178662,60750844,31921586,45683564,40843272,13276973,30889248,53965756,62347652,25002576,66727828,49257100,31042560,26273050,45369584,84514760,54023348,23253598,28279624,48255656,32211600,19132788,40098380,50692076,25724532,23712470,53538472,29589572,20507106,37763936,31317168,60081916,53942552,50488020,51975820,33633144,21240228,40595896,62612052,51225968,76479760,37678660,25701836,42203764,46010976,28494884,21286984,53118912,34423416,33687232,26836816,38404428,51343884,25883950,39734636,48576672,28856856,31607684,44607376,28072860,32139606,39798792,29818262,55460316,38286848,100925368,36565000,56061952,38248776,40284912,30334152,27901608,48216832,44639024,39518832,24707476,43623216,45568568,38121280,42918460,41179492,83198520,63420072,85742816,59920412,29339554,28313736,36922832,25518144,62524212,77016864,50799552,13861129,29230074,28872560,42931248,46426920,28255788,31142408,48393152,39696392,43201264,41888088,48378832,39368592,44976992,79541824,78780720,97955160,104854832,55569508,39734976,31071606,36865028,38967744,70975944,40448492,55529976
1538,1-stearoyl-2-oleoyl-GPE (18:0/18:1),Lipid,Phospholipid Metabolism,42448,LC/MS Pos Late,100001856,2858,746.56944,,,,,,856943,335272,621026,659887,680860,523524,791156,606298,966898,406485,572674,1128456,696350,545844,2348404,718300,1260024,1155917,114777,414354,966210,1522893,505224,1094194,815282,1239750,1514259,1323195,2696582,1196025,494767,737623,1195267,912486,414893,808387,997047,260285,,65580,949019,408458,562208,410531,1236871,,511735,874998,1296237,601952,909686,3095049,1340953,2169818,594494,452608,452017,421497,960524,448872,807577,627097,1490684,482077,1070879,2124277,234156,708346,543427,718165,123790,640210,845207,598315,896753,530634,409082,670640,2478727,798144,1071415,716131,1413465,1191319,869352,1209708,1683337,698027,786848,1771843,1664835,989202,950858,832991,2592564,1541697,1368520,1131721,1388757,1095649,1004168,897222,2529007,1828082,2251192,667857,896034,938064,1046933,1495009,1019084,726135,1921695,1674391,1466295,1495544,1633903,1678990,924673,2706871,1623041,3627010,3505486,1890832,1143564,1316406,898980,1299344,3833723,2399876,4652252
1656,1-stearoyl-2-oleoyl-GPS (18:0/18:1),Lipid,Phosphatidylserine (PS),19265,LC/MS Pos Late,100000639,3000,790.55926,,9547087,7826037,,,1252644,642224,549880,908938,839599,246175,391773,,1244025,707946,1027071,949445,1135056,754021,1547169,1132279,1869841,1085278,,369626,613456,422961,298386,658696,,841157,986459,791303,2491059,1011022,1689861,1836623,3019824,1648020,929220,2136298,2255239,278999,,163913,207129,740436,883213,309954,291018,,284492,954930,997144,671189,667749,930826,1161768,1394731,1464760,2048796,766101,1882546,1668307,372356,739942,1970730,645964,493845,,669774,360271,828748,1289960,249477,385424,1298190,517900,1926313,618729,742300,773021,240983,583531,1247421,888903,686271,5493545,437744,995748,1739236,2705128,1599083,965491,2068069,5746272,365386,1611992,190217,272815,1399209,,,539346,2383806,407757,,1140017,1030885,2465405,839502,1311716,391607,938624,4104456,410076,1126956,5780687,2356179,200711,1808484,1129221,1464037,494766,706823,767054,5968488,3576153,379119,1308121,2162965,1182983,706161,963863,268516,192816
1669,1-stearoyl-GPC (18:0),Lipid,Lysolipid,33961,LC/MS Pos Late,100001271,1606,524.37107,19420-57-6,497299,435389,,HMDB10384,42389072,70139816,65706548,58574992,39551664,24095436,42241936,33588736,25697972,29621556,33045854,40305356,33386608,41856052,51830448,47548164,69998056,48734596,18141156,43890984,59571000,43888520,27708898,65688736,53593932,37938660,31888680,73416720,52752284,35016480,21097032,47288160,47281728,38945396,32331902,55407500,56629036,38596148,43075632,44248592,51848228,42251800,76898712,71944120,59671872,55266464,42250368,59305804,45973176,44482136,54787148,101015608,57169576,68892528,40470912,33994036,40878044,56040732,37467788,38092504,71710184,48228724,47695700,49629860,32807502,55471588,33848608,52233604,72075664,42140900,43508384,44414168,38310580,42550760,60499516,53472460,79135272,56429104,87297992,70540776,69243592,87301904,69402544,44724616,52573328,82998656,54990052,62460624,46921880,56346912,35262568,43751780,47269692,39603180,61615004,65850536,79326656,89717520,46573480,38097104,53451780,45127244,29659180,27019860,59300552,36672024,47534336,46439672,75154880,79477640,37518260,36602792,52533672,65222504,57193004,53509716,79042384,63198008,51830620,70895200,59970320,84423848,83788872,87818088,63589912,30681090,48474024,36639300,45657120,44195712,41289548
1702,1-stearoyl-GPE (18:0),Lipid,Lysolipid,42398,LC/MS Pos Late,100001461,1626,482.32412,69747-55-3,9547068,7826018,,HMDB11130,1430548,2909582,2291627,1596647,1465801,1430960,1951371,1499487,1279323,1428836,1292932,2227867,2072852,1813063,2704266,2513978,3422350,2139158,1158847,2219445,2609463,2246257,1370047,3152296,2640509,2059232,1700357,3363767,3631732,1457014,1365320,2334084,2838654,1856517,1903478,2858718,2684908,1105555,1075269,1078075,1702275,2022097,2551737,2387192,2309949,2141918,2086688,2265843,3081967,3131214,3245487,3891981,3021841,3755967,1390563,1819611,1877458,2870479,2212616,2378609,3721195,2818763,3278594,2819955,3199949,2055651,1678535,2370270,2849021,1488001,1413917,1501423,1529810,2026356,1754389,2379429,2976998,2858757,3765232,2505382,2484755,2530623,3226238,2402663,2048300,3812975,2624043,2678591,1694445,2838318,2233522,2171774,1940286,1520178,2794158,2802500,2361263,3195100,1812775,1370947,1936207,1539483,2224119,1869170,3027266,1759145,1588389,1550359,2454350,3270822,1308148,1277179,3042658,2568028,2472336,3023174,3483735,2735765,1886807,3351785,3594323,6687650,5441346,2892178,2499379,1773802,1882997,1891017,2766995,2927413,3429778
1725,1-stearoyl-GPI (18:0),Lipid,Lysolipid,19324,LC/MS Neg,100000656,5794.3,599.32018,796963-93-4,,21403067,,HMDB61696,2001125,3505977,3382194,1471386,1885724,486699,1165593,1526177,720693,1276985,719736,1523338,1248365,1345315,1635898,2078065,1259367,656884,491444,1351907,1021019,589835,1647147,1986346,1338649,2771459,2683777,2872841,1811095,607979,1065096,2019305,1412224,1337397,1067516,998347,1429166,2193550,1706591,3798504,1161273,1345169,2142538,1724822,821505,2561738,4467004,1870605,2070494,1340875,1671116,1691063,1767950,1734548,1067782,1096960,739723,1307350,681571,620246,1110043,957629,1717147,1489283,1369205,628930,550388,2225115,3338395,1688672,1793756,1298485,556214,1024722,1932544,1855992,3164552,4537150,2394079,1867011,1938631,2170768,1319962,1164008,819558,1268812,1689801,1167801,1072804,1050366,818828,1676038,3530476,5499517,2417953,2411289,1826130,3373780,2671248,1616509,1297744,1119685,832322,2517620,1902743,1221460,1862558,833395,1417409,1746415,1452514,1660878,982586,1036762,1627187,1151099,1542398,922331,827489,1765861,1212267,1609665,1481614,1331152,1102034,588754,1943446,1289069,1403677,934279,768173
1735,1-stearoyl-GPS (18:0)*,Lipid,Lysolipid,45966,LC/MS Neg,100004327,5800,524.29939,,9547101,7826051,,,,,,,,,,,,,,,,,,,,,,,,,,,,121882,167714,100705,220742,,,,187738,,,,,,,,,,55860,,,,,,,,,,,,,,,,,,,150369,,,,,,,,,,,,,,,,67142,,,,,198731,,,,119234,,,,,,409758,,,,,,122123,440362,,,,,119313,,,,,,,75720,488268,,,,,,,,,384360,145128,,,,,,72504,,
1068,10-heptadecenoate (17:1n7),Lipid,Long Chain Fatty Acid,33971,LC/MS Neg,100001278,5555,267.23295,29743-97-3,5312435,4471860,,HMDB60038,68239160,62184936,42051512,38495140,59688528,61114276,48019936,58522600,22378844,43283120,36853672,61843892,53641120,52896252,63675128,65975136,56586172,44884600,63532468,38568984,43104008,57379104,66799236,65335620,65202696,95140264,50193392,56244788,33523352,46744336,49928356,47403108,51741964,72521144,54547804,56065752,47377256,46490060,52973440,49545736,74342720,41848808,29560626,44967088,49641592,73965728,71489056,47097848,79639608,71643384,62596424,38376992,68318664,75069272,63367616,112496416,98879680,60287312,38650456,32963166,32540980,27368664,55054396,51098216,52288684,38337264,48303760,37413688,32199664,54145552,49938716,48857052,39289892,55166944,36101268,27881070,39037768,64192192,31284132,73466456,69033368,62115012,67288280,78794888,56575636,67750792,73267376,42766088,58206500,58397176,55146224,51533712,51783548,59945212,56128268,50424352,51955876,60748404,25351776,48860152,29725654,21705684,69998320,91938568,63540024,58351188,48944928,52221236,19217628,40060976,35054216,31769336,33457372,27752724,39097172,44164648,45026424,33325956,54965592,44538188,45460268,71204392,33871256,63531912,56215300,44830968,63695236,57366924,24812784,39115776,51653384
1078,10-nonadecenoate (19:1n9),Lipid,Long Chain Fatty Acid,33972,LC/MS Neg,100001277,5780,295.26425,73033-09-7,5312513,4471938,,HMDB13622,25665096,28949764,18974964,17649976,30224604,28212826,25882876,23532496,11350266,21277704,21130466,23423468,23495604,21997376,29828034,25005760,20872648,16420991,29415306,26390038,15330884,17577256,24742972,21894006,24546562,36863000,23686650,27342508,17087338,19036680,28427436,26177678,23721378,33427826,28855616,26036028,25663340,17870202,23211834,20499210,32724240,21097664,12912832,18660432,24309688,39914676,33222090,20373152,28362108,25867226,23246706,16250341,28727136,28277426,28043980,49961152,49255348,30391692,16476509,21311964,16619393,13748783,25054322,21220736,22221470,16326925,21187396,20217168,16610644,23095758,23223150,20426322,17599120,24839308,16208475,15732311,20955282,27082232,13525523,27191542,28482120,25432836,31497538,32259440,25247768,30006176,31786374,16511732,26334590,23853118,27201092,16283733,17041904,18266366,23499188,20010726,20074828,22352436,10454303,19856828,12699683,9649875,27692278,38561820,30479256,26523854,26432068,24804246,8364225,15885577,16095964,16856560,15298959,13037303,17661092,21439768,21738406,18329400,26118326,19695528,17540204,28365684,14651476,21857974,21512492,17553900,25129324,22995124,12465695,19658466,35286920
1057,10-undecenoate (11:1n1),Lipid,Medium Chain Fatty Acid,32497,LC/MS Neg,100001197,5085.8,183.13905,1333-28-4,,10771160,,,1916797,2945981,2898829,3272045,5676774,3099618,6482225,4525699,3344796,5755669,5915840,6539634,6106040,5923667,4488388,3276011,3371684,4210033,4062376,4543565,2962501,1357297,1796480,3069217,2377061,3216640,2148104,2230320,2324054,3370227,4916669,4314579,7294955,5976807,3625085,5042500,4042664,3738427,4027046,2862763,6199890,4190344,4784989,4726780,5554252,3833965,5261695,5221101,4900743,3845763,2501141,4803269,4535620,6815806,4589241,5515795,5776397,4770746,2887036,2477320,2638697,2875215,1993719,3673941,2763500,4126831,3728384,3401744,3393384,3199311,3452444,3547591,3005005,3359191,3541531,2588621,3414318,3581234,2270946,3651608,6311972,3204225,2844003,4311166,4599123,5242906,5156610,2402349,4328139,4225810,4385768,2904771,2762914,4080558,4391256,3063432,4017985,2519554,3306708,5890071,4936139,4891657,3054307,3337286,4041824,3960578,3221094,3074564,1958715,1726338,2965058,2315402,2664372,2127518,2608958,4374283,3564994,4483822,4245917,1426234,1123066,2430464,1643119,4023372,6636746,2732249,3417761,3035366,3379190,3851919,3118742
1365,"12,13-DiHOME",Lipid,"Fatty Acid, Dihydroxy",38395,LC/MS Neg,62,5137,313.23843,263399-35-5,10236635,8412123,C14829,HMDB04705,59312,44279,143800,,,,156653,79118,,32308,,93164,,163649,,,115616,211206,96330,,257669,102775,,267707,110853,74502,105118,75862,70359,307519,,166020,282927,,77288,200293,62247,144376,161803,97766,186372,,113093,124949,175176,,196272,285731,,,228250,188623,205931,251013,91522,,77961,67065,,,157391,,87368,,,228780,,,128140,176401,,90727,201772,121758,119170,103710,46369,,95346,104985,67901,164241,77726,82268,138889,166340,129548,136674,123116,,139652,205447,176501,158174,111397,151639,138349,121604,124260,71051,,69828,,119768,142869,63679,127384,118649,146785,110252,151068,,192556,114518,,,76720,89636,136056,96078,,191371,64678,133568,,66842,,180849,63223,,211957
1347,13-HODE + 9-HODE,Lipid,"Fatty Acid, Monohydroxy",37752,LC/MS Neg,100002196,5275,295.22825,,43013,,,,3032673,2435904,2186675,2689729,2021268,2106201,2242710,2547102,1206349,1504766,1501858,2243661,2181926,2632905,476439,2124105,2720042,3836260,2501948,1926595,1172278,2726550,2095196,3231098,2943592,2157201,1772703,2039604,1929711,3138625,2984393,2611927,2696753,3756048,2037664,2558465,2839767,645968,1943262,1793905,2783618,1245489,1615431,543116,1911711,2063466,2579798,2509702,1150853,1844598,3688275,2488410,3296204,6801558,2449474,2571299,2779431,3116407,2630546,1951165,2151409,468254,572221,2303890,2085921,2880007,2162997,2251980,370739,2456602,1719621,2301778,607037,2686517,534540,1909780,1870663,2015682,2447286,2194860,2150307,2660372,2295888,715937,2044422,1834475,4083418,1621065,614225,1355149,3020852,377061,1534686,604253,1156382,829860,2703583,2652914,1579379,2213093,1612299,1417886,2172046,2180752,940048,2247603,1309206,3202407,309302,782584,2169912,1881743,2053706,2131702,233651,2558506,1336635,2568383,860920,2337366,2135249,4337190,1970994,648426,958774,999402,565834,2549982,1686332,1949744,3922508
1165,13-methylmyristate,Lipid,"Fatty Acid, Branched",38293,LC/MS Neg,100002344,5499,241.2173,2485-71-4,151014,133106,,,8662598,10016151,8937078,9770810,11346725,9905336,11541718,13425591,6717770,8942135,10060535,16904232,13169183,11081133,19086478,9517096,9943412,7995589,12283933,5522722,11434520,9913979,8482394,12139580,18188676,16358910,7347153,10204310,4256970,15580084,10549656,16372064,13678601,12839191,8644910,15161379,8885713,10727695,8021264,8588767,21430226,5430925,9024178,11918113,15791955,17431620,25265230,16388128,9187063,12258174,8303956,7169630,11537379,14303961,19848092,20449940,16421298,18466206,8425303,4573601,6857338,6252945,12302454,8388753,13374763,12225525,11962632,7206231,6064134,8879765,11773409,10870972,11415310,13106913,12971427,8324379,9731602,10963956,16253175,11630375,13713063,12601314,12963686,13245002,9267046,11842751,13710476,10583099,10519150,14519883,16979400,5927362,8854314,10226205,15511794,10562878,20376490,11896695,5751833,8277772,6293929,5366459,19062978,19311328,17705474,10214982,10110137,6029319,4680930,5915823,6366129,8571445,6736874,11267157,4770266,9826823,5907024,13328021,19311930,7993921,6858626,13259892,6143502,11443723,11393162,9569022,10531651,11042904,5388003,8557443,38131360
1168,15-methylpalmitate,Lipid,"Fatty Acid, Branched",38768,LC/MS Neg,100002945,5695,269.24868,,17903417,,,,31480534,34763996,27716176,29281320,30640704,33767208,33573772,29865020,21456788,26839838,34955712,33765164,31917686,36643276,45638580,29434434,25765580,26916092,31382060,28989104,28206932,21341980,22780094,26179328,37969820,48364364,33167784,36583464,22599760,26913766,33944496,30627342,33142896,36050340,31147822,30631098,29063760,26266388,26216546,30001088,46713984,25894272,22015400,29748958,33871508,41151076,47152660,33533028,28730726,24150094,21812890,23092276,31252128,36052580,37455244,54127076,56558464,44428784,19181684,22570440,24331014,23099984,25489814,25723894,25520542,25343302,21376038,22831138,21815548,27821854,27398826,29330072,26234056,26408318,26354090,24160000,25618710,30758282,25629380,37072112,33681040,37316436,49734408,35688104,29451052,34444452,36107320,29569422,30571220,36622372,35078800,23297562,24414608,27523252,36547976,27084408,34167756,28419658,19219040,22270452,17629978,14296143,37167516,45507700,33786800,30489412,28018014,23662918,11968269,15636749,23000274,19637568,19627334,25085616,17649888,25896712,21793082,29947196,32269384,22513326,20421686,34779664,20206054,28906402,30538030,26333756,31591178,29514206,20073238,30066390,50295360
1343,16-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",39609,LC/MS Neg,100002953,5236.2,271.22786,506-13-8,10466,10034,C18218,HMDB06294,1291522,1422676,1197313,1480952,1771478,1637018,1499413,2101478,731984,1051729,1136959,1264869,1566619,1147297,1433328,1133512,1242982,926806,1422194,914081,1231849,1152084,1388302,1680114,1112116,1302985,1003308,1481418,1407790,1340645,1586575,1437885,1682267,1683248,1244433,1777681,1951422,1022985,1231550,888353,1331039,761675,925553,1461192,1297523,1723688,1639695,1673797,2266993,1426385,1562680,1067784,1781025,3503310,1810083,2319991,2587035,2600244,1482972,1510421,1277641,1102262,1288155,1303023,1285129,1560657,1646925,1159016,1147062,1768064,1273670,1531566,1060732,1865032,1240100,1087512,1111644,1392322,1421047,829609,1020690,1066517,1358109,1818154,1685693,2034867,2243566,1093497,1344371,1498238,1552894,1343294,1127240,1388952,1759673,1357527,1639797,1480431,791708,1143605,906440,552965,1741106,2724741,2122589,1475633,2087751,1963639,846963,1178840,1634386,1466357,1307840,1247836,1671104,1896689,2083736,1024733,1691958,1172977,1002711,1895801,1022665,1376059,1228938,1312241,1445155,1708433,1100556,1347507,2886182
1991,16a-hydroxy DHEA 3-sulfate,Lipid,Steroid,38168,LC/MS Neg,100002126,4240,383.15338,,,,,,1514024,1746502,1265211,1273887,3895858,3006960,2448502,2209887,2933612,5653823,3967624,1385019,1706437,793718,496378,1134884,648934,927663,1731238,1519027,1069223,4361772,8208538,4004001,5091672,1576555,2927772,2535339,5214354,1504138,6697165,2953617,1322351,2035264,1798577,1012712,1170514,3430249,6058230,2474366,3607739,5010294,4730388,5218493,2078705,5991228,2614741,1582613,3418246,7851378,1036891,2681326,5574355,2092322,1259599,2013649,1800299,1002793,1490262,1983474,1465819,1263186,2592048,3018451,1520811,4836515,5546312,1605480,3012593,662106,516495,510047,1042220,1485301,3261856,1190333,4921128,4123307,1380986,540033,842512,761191,705774,1704419,3423622,2502153,1567185,1677132,3397170,1483938,3491287,630712,612160,376653,2567924,3045489,1864475,1903968,1981899,2710554,1527781,1253094,2306270,2038232,805137,1804282,1948766,1594168,1607967,2589796,1379035,1455992,260584,484880,11210695,9313816,6403409,3315174,4247866,7847137,9364006,9394009,9740902,765599,1128057,1824497,2641501,2250503,1973263,3432677,2717641
1171,17-methylstearate,Lipid,"Fatty Acid, Branched",38296,LC/MS Neg,100002356,5993,297.2799,2724-59-6,3083779,2340933,,,1664373,3004997,2140993,2518119,4003464,2441123,3659517,3023578,1536380,2138883,2818833,2062101,2241872,2443991,5554073,2207669,2123307,1453892,2887866,2173780,1833480,1864195,2450686,1848070,2847126,3555926,2905106,2426782,2335448,2260466,2835865,3449144,3358784,4078524,3627889,3117773,3482799,2550841,3344047,2825431,3459685,2653388,1970955,1657165,3278582,4339846,3608114,2268856,2811776,2069637,2228972,2026799,2496605,4196180,3785749,4472317,4915485,4740252,2279231,2402396,2608995,1979698,2623146,1688637,2091639,1542974,2261145,1925679,1483657,2600025,2930329,2685527,2615628,2924436,2389564,2040163,2851549,2965845,1807491,3149014,3439043,4335850,3561033,3974629,3197162,4186222,3502653,2118332,3071829,3453850,4089266,1715518,1820312,2914329,3081611,2354814,2658990,2589372,1535171,2414577,1919078,1581724,3136141,4685712,3244667,3252897,2576351,2800903,964562,1893738,2264435,2320447,2229058,2236687,2228673,3206423,2891437,2451214,3250312,2867388,2588905,3558525,2106541,2252903,2099464,2272771,3530691,3699847,2356671,2801602,3984569
2773,2'-deoxyuridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",52602,LC/MS Neg,536,1586,227.0673,951-78-0,13712,13118,C00526,HMDB00012,41066,66851,68409,49765,71929,90451,75435,65092,41068,64946,39439,26127,48622,28557,64216,49901,24594,38074,52321,60847,28926,40015,53511,,33765,32472,36099,,25555,58891,64540,21028,,31471,66254,36796,19010,68483,57136,50996,61286,36120,45076,38180,37248,95702,62137,49440,25419,26181,38021,61709,37546,43158,57629,16226,57016,32628,48785,57061,69832,,24209,42891,49308,41694,56468,52229,37337,51603,91578,78336,42618,55466,64136,18125,61145,38238,55104,33888,33123,30360,,53096,42869,13883,,27075,42153,27689,,42698,17725,39558,61033,50873,63948,68530,35446,31577,60851,58413,32814,45228,,61091,33239,54545,62913,,34471,43837,,,41278,,19745,36836,52259,46874,58721,,16127,30564,23029,38770,39828,41106,38947,38834,33264
3098,"2,3-dihydroxyisovalerate",Xenobiotics,Food Component/Plant,38276,LC/MS Polar,100002417,1050,133.05063,1756-18-9,677,657,C04039,HMDB12141,344670,,6095314,427566,301574,,6310919,4654760,,287356,158853,,,,357188,239403,370670,1524241,313903,372323,565535,1311490,,,225921,774903,876637,222502,451255,,,124870,,,318278,,1652118,506242,1019675,798026,646111,228537,369438,535554,212523,431856,,,,,,543595,730978,391430,1855654,,364692,294350,890386,750785,332194,233191,,263304,247139,,461382,245862,,,214363,273124,2464098,1437541,265390,1918406,,1994833,326660,209684,605721,570088,,298344,385865,470353,3438624,1485029,1264708,3029721,1605482,,606483,,325117,701830,387794,838466,1795486,1926900,695681,898481,1081206,1396586,,218221,845464,383387,634005,501939,664870,719892,1388944,421457,,188184,,5652523,1092692,932912,566297,521408,530304,267009,332159,370461,696800,,310343,,1093672
3099,"2,3-dihydroxypyridine",Xenobiotics,Food Component/Plant,21132,LC/MS Pos Early,100000861,1420,112.03931,16867-04-2,28115,26153,,,1014734,,,120775,,,,126795,124026,,280438,181048,109242,178612,239660,,,109799,,,112172,,,258121,508004,,,52706,,,,,135725,,,,,,,71603,70357,,,,122754,249604,421443,352283,,,147070,,62793,133338,141582,82946,,123196,69538,181726,285106,474891,85994,107167,64674,,98099,80911,187777,122841,124525,,280672,241807,,485831,,,,342876,268074,517197,156828,,221976,308463,83271,179030,103211,,78964,,,,80772,244749,283167,214025,,25327,97236,,204840,96536,,150287,227078,,74202,,,115003,143029,823565,,56432,,,,155030,159210,,,,166533,,231458,243332,154196,,119417
847,"2,3-diphosphoglycerate",Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",15664,LC/MS Neg,1227,555,264.952,102783-53-9,186004,161681,C01159,HMDB01294,,36893,,65119,,59095,,50666,,14527,,31068,665412,,679501,,,193138,15749,,,,253416,101163,40103,256206,4206870,19371,,,,,81011,,,,,542608,25826,89332,,,333455,,,,17401,21845,49555,674629,36116,,1097879,,,,,,,48553,1934101,33306,774090,,,,,,,,945666,,,,690338,,2003025,,168403,,179720,136351,,,29443,1218193,367849,,,367288,,,15965,26073,19517,,,,,984535,,,58266,,,806597,15744,12562,,417221,1114849,105551,15934,62473,356676,,,24592,,,,,22312,,,114578,,18593,,,
3665,2-acetamidophenol sulfate,Xenobiotics,Drug,48580,LC/MS Neg,100006190,2251,230.01286,40712-60-5,181671,158023,,,,,,,35785,,123923,,26558,,,,,,,,,,,172633,,78191,,,,364559,,,,,,33734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,220285,,82450,89484,,,99641,,419635,,58891,,,,,,,,,,,,,94052,122239,157832,,,,40325,1687445,,2920439,,,,,,,,,,87552,,56535,,226437,23787,,,,,147719,40134,98257,164352,91371,318864,,,,,,,,
87,2-aminoadipate,Amino Acid,Lysine Metabolism,6146,LC/MS Polar,381,3500,160.06153,542-32-5;1118-90-7,469,456,C00956,HMDB00510,324619,284350,489068,263971,324317,142629,470383,217992,705330,503379,1072208,172335,,116173,683526,542876,654788,,,,,137648,,75610,138034,523316,354040,409665,354831,507435,368589,322607,313823,436086,375644,366312,369284,227995,,524237,565917,493967,415319,448982,459002,73217,387102,206514,863677,594255,591217,269639,175772,443736,441431,231691,252423,607306,1140380,519855,617166,750931,289996,100445,196403,477471,145238,,,137091,61555,128937,210610,394277,230919,164939,251526,444475,361495,406341,259567,391374,378430,173256,,116974,116714,783296,911194,742405,856969,474387,512165,435703,1026537,786401,790961,568185,996266,563366,336435,442772,989311,1241936,1199884,641773,788706,785706,286965,,282895,276547,345792,196234,415316,789341,511106,1498431,644486,364628,643817,592646,459206,394200,346552,385998,250067,293531,547171,336859,
339,2-aminobutyrate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",42374,LC/MS Pos Early,1128,2059,104.07061,1492-24-6,439691,388757,C02261,HMDB00650,45409512,61701464,61749644,42449472,105852048,113315600,72539912,137802000,47396196,68378432,63641024,108628384,92039760,66659048,62943788,43227452,55166240,40678148,64854284,55612460,40271120,49113628,74317456,32895598,95248584,74171232,82431312,52150932,49881488,80187336,73640632,42536040,53562948,96678288,103123408,125870000,117449736,86168648,75710536,50167848,89940664,62298512,33727008,34000104,93024912,116686104,40100604,49563088,110257656,134401136,58469632,86891552,32216710,78473672,70196608,93879536,85030864,73543264,62122832,70322136,53450112,69896584,68200728,62868672,52897448,74598288,128334248,61927784,45760736,62101312,82942272,79117816,50999784,61359800,42897588,50874496,73731400,51394492,32310332,131397760,118712184,82689304,128799632,103197376,75823256,109098128,67961232,70794664,111550216,88893800,106839840,59054296,51337916,50489008,89172848,62516312,77621720,58559072,50816084,42178640,36148096,48991936,70904832,78343568,92863968,117422112,80280816,90329136,51394992,52013692,49164968,55233356,61606856,45151804,90683840,98276120,90721512,70678544,74214672,69800736,71388488,90042200,61248748,81806984,87781080,80177232,84114256,107113112,60480800,70485824,56224512
1238,2-aminoheptanoate,Lipid,"Fatty Acid, Amino",43761,LC/MS Pos Early,100004542,3160,146.11756,1115-90-8,227939,198338,,,951599,812953,916877,1097507,1117432,1842876,1136840,1109830,635718,575006,601765,765152,482159,485077,664198,721773,913079,1689154,732815,1654289,1173084,2853741,1339753,1300580,1417174,1207515,1390702,1111767,1086228,1640598,535546,1052755,847217,1390827,1336215,1094575,914583,866462,808973,580831,1076731,1310730,2030894,2117511,701027,1260614,1123897,848809,350784,380766,846945,1459303,1411310,856890,866100,709850,1237942,863328,1130101,1615746,1246491,1122086,999633,818647,524394,1481668,802381,1080040,1154527,1749821,731232,859457,1017090,1563228,1083659,1258490,576541,1164765,1284287,1189787,582116,628634,844635,949836,998259,514243,954712,1154481,1786981,726043,1004761,1143728,857755,1182809,1587102,1132186,1125652,1223049,1642204,1333980,1738018,1784433,2027823,883367,738877,628023,603650,657572,1501632,1543182,1203928,679122,1368767,873204,1642711,1714613,1618018,1075190,1747762,2399404,2193816,2824113,1977908,1496042,634010,1902956,1236085,1536819,928882,2216551,1443299
1243,2-aminooctanoate,Lipid,"Fatty Acid, Amino",43343,LC/MS Pos Late,100004227,750,160.13321,644-90-6,69522,62727,,HMDB00991,445890,220592,240421,238064,182633,224268,263081,185632,243308,303772,237498,372653,197211,249713,,179287,168086,266038,285308,166654,280798,,,,,231879,207892,188670,306363,211754,319556,211158,244447,302269,233657,420306,280638,168338,,65678,227246,434618,253161,585405,215642,118581,280837,202840,,,100852,556378,590382,401363,203020,268781,425740,214661,189348,385083,203601,328216,179290,421476,93660,333144,159597,448889,296034,201008,,,306058,175732,116924,241355,175078,275027,196153,229053,196212,220133,158209,283723,267924,247203,535850,370240,526517,247094,256209,288764,185461,429444,165649,207435,144989,251196,459292,453695,427067,638147,126548,166663,191202,265069,155419,401441,325121,404042,144926,210619,226241,230078,82349,202263,57395,380459,933568,127646,98411,141933,72386,316892,234087,405238,449498,363781,229872,354867,173437
3767,2-aminophenol sulfate,Xenobiotics,Chemical,43266,LC/MS Neg,100004322,1677,188.0023,,181670,158022,,HMDB61116,196380,35108,318528,199639,400751,210278,1353523,477539,640127,433244,194042,432754,252245,194146,301830,461749,287186,2007850,35684,2649684,522081,836969,309471,428145,309540,2008033,135521,269443,445744,323865,25504,428849,52685,221156,296876,438195,86383,124701,78551,166092,691587,213136,708940,338460,301177,22212,199178,297006,,29197,73996,231911,213124,120430,379043,29488,242792,633031,541486,255119,315528,168971,646862,319965,91711,2280566,55187,1413651,2029079,790155,139410,1814887,1208487,4621857,380224,1790440,43701,80848,240187,304689,208313,1065378,129077,73283,180914,81828,298129,573064,1275906,1459752,2354314,375381,623609,83120,2186617,17702644,1069870,23376326,81729,641098,575812,425320,579319,289578,223618,907822,309415,2992463,513317,668471,806232,3456190,1951188,718737,109726,402094,238313,3915121,1000329,1367187,2383136,1376884,2505728,657802,119381,395921,1792367,370076,526554,242373,709159
304,2-hydroxy-3-methylvalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",36746,LC/MS Neg,100001541,1800,131.07136,488-15-3,164623,144317,,HMDB00317,256762,432739,346166,307859,359525,282990,439410,799507,292402,297902,511797,313303,272564,213593,908148,249736,404423,360528,952210,698697,264325,409800,189432,327240,324078,213738,146410,375819,240457,417900,450246,186467,266813,357400,381369,487322,490668,165429,255474,135485,647650,260105,424243,304047,740609,773772,162245,237609,400706,272609,178793,841156,260941,3761935,481377,382212,382244,562168,586808,194193,244580,379656,755419,205257,300433,4184309,809816,445722,273167,205222,265507,236942,327713,375641,571174,319704,278251,140664,389840,280871,256707,254435,363589,816719,590972,727407,399004,827621,685556,925041,958075,451178,258150,268659,781063,333804,455233,607480,474899,453273,662219,562895,601239,1194708,597600,446716,376660,391533,286383,165539,487416,475920,522929,508189,1350855,1217407,1046697,608527,585080,869200,834915,1027745,1071617,661265,342915,520475,526376,766627,374062,323953,410343
3433,2-hydroxyacetaminophen sulfate*,Xenobiotics,Drug,33173,LC/MS Neg,100001791,1674,246.00778,,,,,,1765387,,,,,26855,,25761,,,31646,124969,4732952,3678212,11057299,,,43173,,43519,26498,,,107121,13935895,2594393,94580,208790,,,42609,,15954639,,,,,,,,,46324,,262449,,21661,,,2367256,190746,,78453,,,,325824,425117,7302758,,,,,1189850,47749,86656,,,585238,23027,210060,328121,239646,,103933,,38829,,,,,,,720250,,,,43964,,,,,,,,,,,,,,,,13818854,,,,,,,,11027787,134114,20804548,39659,,,11709,,,,2079918,,,267479,,,,,433095,53906,41224916
359,2-hydroxybutyrate/2-hydroxyisobutyrate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",52281,LC/MS Polar,100008928,1258,103.04006,,,,,,150352128,159942800,144748624,125661488,428181984,267546144,212548512,348343616,111707408,153343872,165219728,200046240,189890128,137364800,246680160,126263208,201391712,92010296,193851536,156309776,75619600,157578496,220591376,87989696,172397264,282436224,211556816,172297600,124764064,234069184,300454496,141214672,115894248,268585984,257332720,306822112,296673568,140393168,135248336,119119872,326862912,147544592,73353776,82968760,359403872,454787104,120055576,104089680,359056320,319447104,142032928,350702784,58428120,299818560,232405376,283266112,228401984,231209872,203418320,104810760,99018944,120146080,354437440,122828592,128619024,238253728,299609632,139352080,83262728,201339760,235938048,202320336,144636720,204250272,106188104,141388688,215666640,135352048,74982856,310717440,214210224,198032448,303357664,425642592,195723680,314570528,289975808,214162096,297302880,294641568,373289504,186167024,167975312,170571856,353106464,168630208,241865584,197384176,145194608,127561224,137406944,141703536,291238624,446602240,364263360,350001152,272228032,264790416,114913696,99865560,152200112,163272528,190346512,123389624,435242176,482917024,571648960,176692368,233402672,297373920,308581376,371086976,302168032,274826016,202837376,264941840,257965312,343376352,226327248,298059040,330789184
1321,2-hydroxydecanoate,Lipid,"Fatty Acid, Monohydroxy",42489,LC/MS Neg,100004089,4840,187.13396,5393-81-7,21488,20195,,,721717,633708,1310894,2063307,504356,2784654,5799117,5090100,588212,1331006,632603,530652,772023,706090,1094708,2554321,1567722,1038079,681109,1346133,1135177,385294,703948,2278247,499792,634719,709281,682895,1400036,450884,534385,1405514,1516644,453377,608811,1860200,708167,434605,417571,459542,879829,1366920,1396247,3902037,534504,699410,985051,1022458,462890,542135,1330366,670529,4588879,3026815,586291,2362688,887758,855899,584631,791570,609992,2418424,520601,1894640,1144536,2647025,980227,2248006,805690,980329,608588,562306,716751,1763191,2494269,827090,634051,594175,969872,1094900,975073,731792,570685,613825,562536,667898,919991,970864,766735,1126920,1465477,709970,597602,653958,1209871,1969419,882226,1343996,561087,548455,590247,804524,1736980,647850,879775,507477,916187,1046618,700578,505266,764169,555543,1368155,945606,603777,535278,457146,975378,1010510,892912,878777,849465,1913496,812718,613551,538669,430545,878213,1093461,646974,1524587
1184,2-hydroxyglutarate,Lipid,"Fatty Acid, Dicarboxylate",37253,LC/MS Polar,100002070,3352.8,147.02989,40951-21-1,43,42,C02630,HMDB00606,22214932,15157816,21626296,22689060,14236820,13311031,22368984,25325072,10759755,10029291,11874626,18478418,13538311,15848170,16060002,12308987,16436772,21046712,17439496,27785720,20760464,15295441,13235060,21395174,19765924,26093004,42124384,26300936,29744816,15258960,19236284,21134796,27878274,16580167,11276377,20623648,27804716,18729776,19029328,22286940,16595907,16403722,22574634,14784809,17122800,12880702,22628932,21453608,19269032,16885432,20484960,27810212,30308434,32364926,18260880,19939196,16413576,18558376,19103648,14474528,19682520,22020896,40805840,17352420,14446943,27771400,25283958,18057884,21696916,18517926,18267186,19199172,18976928,20935100,11599671,18467704,21539088,22033442,24812418,18379028,16695054,21407620,29758912,20187592,17797524,24171856,25336276,22612456,18395720,26273602,41087940,25430178,26769904,24577716,21592730,21009392,21175250,21012792,17470318,31215482,17581640,14653118,26174268,33667380,20720406,20737304,20126722,14430508,15567198,26509660,13866522,18258532,37549084,34665124,21103676,31753248,29945550,17856114,18801346,19793540,18497580,32936644,29413726,22810676,22910838,14353942,14546875,15490038,22468128,23273596,23991666
2923,2-hydroxyhippurate (salicylurate),Xenobiotics,Benzoate Metabolism,18281,LC/MS Neg,1869,2184,194.04588,487-54-7,10253,9835,C07588,HMDB00840,1865293,1014041,611830,2059395,10470131,457319,637690,4508925,30978,22085,,64029,109559,325548,36228384,256298,489080,142942,39567,212633,49432,140500,46187,136513,96472960,261730,1978836,938775,141801,226741,168444,78843,123652,137564,120039,93525,61283,1139863,384091,190917,123388,80407,1002121,392535,68353,43236,74675,198753,132388,68767,115784,150080,166899,,622820,426501,379955,1157775,404378,571771,509214,4130181,1429206,757956,121336,196971,232597,53336,65288,785629,185123,1173504,9377076,4695503,35509,25782344,,68875,104467,85815,254425,170404,38389,65191,181582,207979,37474028,3652041,186261,489175,965263,303950,144271,63768,23164410,31957380,421607,10598871,164041,78792,79049,49373,158729,216033,131544,633452,182446,347547,3941963,74487,700531,123773848,2330961,494735,42702,25973,33653,270330,194847,2348454,3909627,271938,2464548,289920,154644,190187,110216,3038285,25842870,23156050,4138097
3444,2-hydroxyibuprofen,Xenobiotics,Drug,43330,LC/MS Neg,100004169,3462,221.11831,51146-55-5,,,,,,,,,457555,,,,,,,82438,,,,,,2101881,,,,310472,,,,,,,,12051971,568849,80980,,,,,,,,,,,,,,,,,148984,,,,,,,,126554,,70791,401619,999880,16641593,,,,,,,,191237,,,48652,,,17303,,,,,69087,,,,,,,,,,,38890,57841,,,,,,,,1055043,12717,,,,,670898,,,,62684,13052909,,,,,284763,,,407252,86538,402181,291024,,,,,,,,
1320,2-hydroxyoctanoate,Lipid,"Fatty Acid, Monohydroxy",22036,LC/MS Neg,100000743,3736.8,159.10266,617-73-2,94180,84994,,HMDB02264,381425,97480,160508,214012,202188,326379,562203,469378,203117,287714,242806,209595,179735,199951,177119,205872,280754,374951,257667,221138,202468,109302,77726,177764,78142,250563,200459,89418,293468,157026,1102852,169505,262705,178146,163239,309109,219454,122235,82711,92424,322499,204349,484704,330882,327076,145527,255295,279801,118744,113656,182334,448770,470509,559168,222855,166874,178196,880453,223688,228514,170048,263042,161746,212759,158628,335841,167655,349889,349179,228662,89453,122031,469974,187860,186621,252486,156339,181770,184116,190702,174151,278187,144702,218926,144900,274794,472234,372991,335106,256892,258711,306366,147661,936811,276870,285471,257946,571584,481486,472487,270699,489736,235829,250703,199100,167002,139367,184432,396133,313373,199400,160530,246582,205647,216827,258768,102550,330628,523295,231912,196195,238395,207508,359458,168223,230030,267751,322837,220069,251634,266156
1323,2-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",35675,LC/MS Neg,100001579,5511.2,271.22786,764-67-0,92836,83805,,HMDB31057,37950404,43159764,35913732,34639584,43476692,37847392,48147852,43579144,22580010,42415616,35235120,29056900,37604640,31960436,34934592,33826040,38431484,28021624,37331156,41027328,36255376,31055014,41926284,51095820,46808284,34225020,26363936,35748972,29682640,27599748,40516184,44573720,41450120,39119008,31540936,43781192,45288232,41317568,46621184,31909618,36838024,30697824,35649932,28433636,35762360,65822784,42687932,46651888,57301540,45723400,40815992,35531120,37779512,46058272,36918936,40104140,47437376,51730296,33870564,33106380,36264224,32128688,30817630,42504824,33972564,29486216,34704232,46829404,42479072,38471256,37647512,38281244,40270340,48786784,30565244,41282372,40806048,32493126,29389300,42809400,50810472,51201172,44625584,39067052,43338164,56734540,56253564,27357960,32540022,32999052,37587884,29337452,37941644,34962044,40170328,49489828,45876676,52760984,21196668,46605088,25477352,26731058,31669168,35613936,48555352,45677492,47002224,40635108,30604568,36071172,40268364,45537752,31470072,33797584,39044200,35899608,34204660,34019704,33962020,42387628,42276164,44857616,37131552,33575344,33145280,26280580,40438952,41142740,27794780,32685678,33648748
196,2-hydroxyphenylacetate,Amino Acid,Phenylalanine and Tyrosine Metabolism,1432,LC/MS Polar,235,858.6,151.04006,614-75-5,11970,11476,C05852,HMDB00669,856160,1030231,500050,522623,1449567,1946713,,600545,2542059,737039,507522,591027,359509,427624,821973,,,,793451,1610107,,,,418617,,735138,350513,608059,,1032018,1213160,,,,266881,,469300,503903,272887,,1126983,1282032,487572,776858,,,213944,,952708,,,751048,,,1236835,474924,,,3118514,1439590,1272112,1276608,,,,,992447,,582745,255821,,810749,,295531,160001,396936,340249,288106,322030,,1697990,,881219,682458,,1404024,956962,1623190,1709027,,2630777,,1111449,,787013,,,,619945,,,,2321448,1798209,1145206,1089517,1388778,1472338,912420,,2150016,4179875,1914445,1795052,,837230,,1581124,1067028,,3269249,859675,2361964,758597,941291,1174501,825209,1315668,1728795,2172763,3169014
1324,2-hydroxystearate,Lipid,"Fatty Acid, Monohydroxy",17945,LC/MS Neg,1239,5695,299.25917,629-22-1,69417,62625,C03045,,9703555,11525978,11406971,11766427,10802185,7550416,10968107,12208796,5032388,9810467,8698076,6377823,6720761,10236016,10613772,7852480,9754323,6379896,5296136,10225436,8887855,5675009,6512749,9219503,8618263,11839021,10206809,10667563,13990874,7792180,11263793,11979350,8228788,11200921,7094964,9495559,10818497,10496602,10497836,8975996,11368395,7839977,11189720,10137437,8858384,12566351,11314047,8796980,14164178,8601748,8919121,9070088,7520702,12182905,10094826,9084353,8958100,12170107,8484828,8221298,10225234,8442620,7446667,8742358,6223162,8005763,7860878,8383325,12141398,8531726,9276071,9977284,8110782,10336436,10149913,10781902,13032596,10971012,9509356,10198079,11585058,12315631,11468266,10092754,9929991,14257032,12545921,7264174,6104391,7918421,8781550,8353286,9901915,10531350,10370380,10281755,11034819,10629773,8088204,7797147,7869063,7491057,7839688,8516051,15188475,12510384,13061461,10866785,8059198,8749550,11099352,11461074,8687872,11318614,8319409,9395813,7693218,10869097,8756677,9084753,8341799,7276653,9063901,6489518,10726290,5747298,9935650,9354179,5952500,9347066,9945482
3360,2-keto-3-deoxy-gluconate,Xenobiotics,Food Component/Plant,48141,LC/MS Polar,100005946,1900,177.04046,17510-99-5,161227,141630,,HMDB01353,3312960,2289330,4707190,2416500,851921,391416,583093,506552,345559,463902,208443,1158855,1849094,1366222,807572,941371,746357,421613,244186,1720514,1235914,1204058,356651,1666641,1772954,4594091,3893034,1109342,2552080,387232,494939,466583,358424,880005,480065,1414919,1765476,2641449,1955145,1400398,1699400,735798,1201872,960218,1774789,3039535,1219075,4533749,888636,596239,866128,2007456,2004123,983661,856634,871145,381513,495152,462573,295066,489912,377066,3065879,484852,1279272,1498544,1291337,943796,515001,2971373,3159437,1582541,421740,773910,617250,1663640,3091998,4141994,2351831,712457,1356497,1775214,711773,913247,312223,958109,1559341,743254,528695,695802,337562,1176380,2032281,3206741,1370760,1448432,769094,669301,1302537,971926,1212349,1479165,4609957,2668280,528338,435904,953442,264785,592344,752140,1035598,724742,1014012,1141715,677002,767806,1470184,483990,340267,889444,441340,582576,448354,2792193,752204,870230,1042625,1510543,3038537,2612094,3705221
3440,2-methoxyacetaminophen glucuronide*,Xenobiotics,Drug,33161,LC/MS Neg,100001795,1633,356.0987,,,,,,50877,,,,,,,,,,,,281055,267753,975750,,,,,,,,,,819567,83326,,,,,,,452970,,,,,,,,,,,19312,,,,,424025,,,,,,,18003,30006,545650,,,,,205568,,,,,43797,,,,,,,,,,,,,,,20245,,,,,,,,,,,,,,,,,,,,2555777,,,,,,,,2138616,,4041350,,,,,,,,61774,,,,,,,,,,2654564
3434,2-methoxyacetaminophen sulfate*,Xenobiotics,Drug,47031,LC/MS Neg,100001793,1949,260.02343,,,,,,201454,,,,,,,,,,,,226940,222159,1191201,,,,,,,,,,1545033,110879,,,,,,,188013,,,,,,,,,,,18808,,,,,244661,,,,,,,37214,55492,1109982,,,,,228093,,,,,,,,,,,,,,,,,,,,35276,,,,,,,,,,,,,,,,,,,,1916727,,,,,,,,945777,,2047829,,,,,,,,172283,,,,,,,,,,7918389
299,2-methylbutyrylcarnitine (C5),Amino Acid,"Leucine, Isoleucine and Valine Metabolism",45095,LC/MS Pos Early,100001509,3035,246.16999,31023-25-3,6426901,4932320,,HMDB00378,1072183,1152214,992624,1156730,1346684,1130986,1523920,1341829,766635,715915,952747,1045867,1297661,714803,1287813,659502,1116293,1734194,936823,942139,1104764,1388758,507502,586899,1205181,942166,884592,556445,1150385,1280636,771442,351304,321420,873336,644946,910372,676861,449430,516173,355760,1534468,675673,632511,612903,,1103089,960473,1126413,477097,596137,528507,1378505,449664,810629,1337369,800356,987524,740019,1516610,696896,1031959,578145,628711,595987,882112,1948765,1223281,1344987,808913,766972,688411,1131116,1645885,1361778,647780,1143884,803645,622823,1086360,996471,1135761,821673,560210,792897,800410,837648,1016079,1781414,1427409,1488474,2188790,689828,711591,631529,1635471,1250087,1747842,1036356,1646079,924451,760490,1294712,1760282,1348891,1355182,785129,706604,1240548,1145420,1222694,1839105,1521956,1774636,1437652,1284353,1611959,952770,3033218,1544852,1317949,1967167,1646243,1819173,1384578,941058,1278794,1107801,2310387,1396634,1671266,2319195
300,2-methylbutyrylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",31928,LC/MS Pos Early,100001155,2000,160.09682,52320-67-9,193872,168243,,HMDB00339,669439,951498,47787,388841,373872,622681,505967,476583,,,,593367,801256,433285,962123,493634,840884,449959,619027,398059,824044,1467980,232914,662617,696047,66762,291153,98437,594130,572094,266568,532875,1068676,424447,507378,492311,446188,,,569356,493306,,549505,418396,472896,,28988,379928,558277,431004,524604,423741,1430246,389587,439213,270094,,526498,593973,587654,509229,1265713,1933647,1030940,333803,650646,179748,465462,86304,,,,544878,593708,593081,527747,432970,540930,540260,516347,383349,2604251,6443861,1250476,,650762,820781,935532,1852764,657001,606912,300239,,503565,576583,670612,558110,510928,48967,537521,586227,212118,770753,525433,898553,490127,527078,550814,756482,781385,524240,264642,573055,625353,492675,242158,476116,907028,935614,493382,1535544,642295,609465,634974,617912,526021,,773252,779055,904465,561472
1045,2-methylcitrate/homocitrate,Energy,TCA Cycle,52282,LC/MS Neg,100008929,575,205.03538,,,,,,1016448,462182,882715,645682,1214947,548872,1051735,1263427,266355,280454,535119,1005038,345595,577741,530279,,1090369,786827,,538037,467516,,366533,317999,1000881,969287,575503,,520482,453887,474710,565934,548517,933239,535696,1378958,1245400,966027,,695586,951728,686034,944259,747696,478734,267757,493187,558856,985175,189017,370710,933565,971215,1246879,669907,320749,814403,988122,1245604,243483,369755,1299375,778125,724231,920515,1024743,374444,1284224,613734,400371,579901,762751,983128,,655690,638418,348830,515699,613857,1227190,1226000,1196491,653853,724672,,1158916,951218,938329,333975,1042340,680531,336255,313156,256928,785114,924465,762161,928187,999019,928243,923724,892480,1446900,1029095,780047,306308,393155,408962,1038699,1162004,550738,1048970,1221909,605843,,,550068,1716656,1057999,766221,903603,1022046,613687,442764,836359,1065618,970823,1328570,354482,920161,451300
1253,2-methylmalonyl carnitine,Lipid,Fatty Acid Synthesis,35482,LC/MS Pos Early,100001596,2440,262.12852,149181-64-6,53481628,21403178,,HMDB13133,207592,176810,204086,214282,137862,139620,185680,134241,143477,170012,162155,420055,221537,205183,226087,210953,196303,316165,56460,159597,191746,192664,73602,74574,110858,213041,244069,172698,199654,158085,,143194,188167,206541,172586,215428,144277,132711,118264,124520,85111,,217903,116672,167862,,127405,174081,115627,109124,,449746,61008,150095,176045,123449,208911,150339,238378,163250,194420,228469,135881,200803,182968,226156,162630,212291,195713,178193,146064,203845,147153,226344,194596,135368,272723,188296,302265,191232,159199,122096,161783,46887,178144,125040,152230,221884,207807,121620,248228,179633,147432,177864,178504,164646,145664,206693,235435,237777,221979,257273,384379,320845,256292,229471,171605,179266,304252,247367,269819,362714,251350,271508,69336,125305,147300,278075,173573,247074,339273,243264,262245,89381,223137,189201,199795,223969,158866,213658,160454
19,2-methylserine,Amino Acid,"Glycine, Serine and Threonine Metabolism",53229,LC/MS Pos Early,100009246,1652,120.06552,,94309,85112,,,4996695,6432822,,1657690,2070500,2361957,5111817,3762696,4890972,4750579,3068040,9265482,3986692,3680539,1861339,3105414,4621294,2758135,5515034,1872665,3485877,6750431,3410416,5103821,6888536,4614995,3027744,4050486,4606268,2259026,3360045,952736,7714124,5451186,3392098,2549040,3129995,4459323,4973115,5526515,2111588,,2040259,3912687,5409454,3309612,4425459,2665602,4717084,5981471,2749354,4980040,15652012,4404062,3314690,,2886729,2567218,4905429,12164279,3320515,4021972,5259697,5267423,2778669,7241904,5746701,3144204,2699956,4103776,5035608,5678528,10807533,9126837,2767320,6278918,2444236,3768802,3977816,5097760,4023402,3597291,4378133,6279120,6485250,3205798,5386041,9414841,4695466,7964733,6012696,5884923,,2892659,7104181,6284888,4577247,4254360,2730419,4095652,4051131,3291498,1309823,,7880898,5308454,5212565,7803764,4441738,4506584,3729609,5502927,2407271,10460938,6670309,6969530,3343642,3952114,4705601,,11674075,3617228,4100376,3623102,5416697,4393246,3534059,4308177,3666686,4269940,5570482
1811,2-oleoylglycerol (18:1),Lipid,Monoacylglycerol,21232,LC/MS Neg,100000943,6300,281.24858,3443-84-3,5319879,4478086,,,,,3851364,,2330443,,,4681201,,,,4509416,5067278,5570931,,,,4504440,,5444629,4588195,4658675,4748501,4585481,4780099,,,,,3206240,4773638,5155372,4279042,,686752,2360852,2765413,5838622,5665315,,4479735,2716650,,,4000993,,3376699,,5108307,5050419,4634436,3035330,,,,3632624,,,,,,,2526251,2077926,2187854,5229760,5261355,4880388,6078734,5002720,4268286,4704304,5258910,4108567,5421434,,,3411790,2728877,4744770,,2177998,,,5436303,2189288,4725901,3189616,4850403,6028589,4905505,4805389,4157254,,,3085096,5400070,2206976,,2287824,3093189,,3641137,,4801390,,5462142,5864210,,2232389,4916447,,5134616,,2579061,5371559,5132236,,5164935,4774930,6149415,,,2009772,2537992,6132437,5814409,,,,4889059
3106,2-oxindole-3-acetate,Xenobiotics,Food Component/Plant,40479,LC/MS Pos Early,100003109,2378,192.06552,2971-31-5,3080590,2338343,,,162230,496937,469883,1975092,344148,244405,388917,571589,757086,289411,331492,127792,126545,129442,929896,262470,116537,73123,,279540,459035,590814,,567628,183986,69157,119657,45035,86819,195013,450012,1042369,55340,133994,64090,131152,626918,67237,79063,170404,256806,,257032,,,,299933,652875,82732,173680,163514,114604,279340,,196515,54143,260788,417729,202745,764016,332550,280838,81418,278295,202566,101931,139989,96509,36279,,79774,53690,157917,512017,594364,278541,,97141,842061,240409,160860,140731,159398,43185,536014,94269,424725,1499264,187855,835364,1308940,,231012,,311156,674411,264137,303880,,121228,427811,168878,,188805,,86242,210580,186374,278255,175948,107125,124371,53973,129470,,,,852085,232686,725935,504116,84787,639349,,,357877,118703,449306,242747,207521,625409
1666,2-palmitoleoyl-GPC (16:1)*,Lipid,Lysolipid,47118,LC/MS Neg,100001561,5720,568.3256,,,21403164,,,125414,159584,123705,199992,156906,,240933,219448,78714,74753,,180760,68748,188913,157896,239510,139238,181150,147983,131546,343562,252315,175083,304398,195332,415514,212050,513897,334788,76960,,,158616,138548,,106197,424373,131745,118970,331728,278010,170591,243329,390071,227893,154509,201887,241559,228385,184331,142541,227564,394473,765124,168800,210388,289163,417687,142930,,101326,86293,383464,175946,321271,349788,63634,269536,488166,138489,160051,70721,140213,71939,135039,244544,169731,263652,332113,147394,168907,205488,191529,248708,207793,226583,231649,256006,,191418,,309083,266653,407250,322596,154259,258037,452459,257744,114380,158019,66571,447863,893154,164729,,60415,116676,97515,,,,120740,123170,354770,215291,201615,78861,143685,178349,169175,175561,247169,421679,380567,105140,154532,113962,144312,148173,182533
1663,2-palmitoyl-GPC (16:0)*,Lipid,Lysolipid,35253,LC/MS Neg,100001562,6215,570.34125,,15061532,21403165,,HMDB61702,9116833,16579882,12844801,11185697,10475069,8433166,13684305,14156808,8142900,12178693,10737906,10932910,9626871,11383220,8680620,14517697,13298884,11533674,9676464,11741554,11410584,9361385,10053542,15603956,13600593,15081341,11993499,20975866,19144108,6480826,6832403,11050391,11443673,12461050,8927860,11166047,18121230,7544967,13596648,15082298,12785847,13544214,14244500,16790030,14010063,15293510,14106657,15897003,15598435,15064757,15099717,21518580,16114793,20297564,10910349,12478482,14573973,19253302,15656934,14251507,16505387,14942005,18954028,18103264,12700635,15441071,12403601,15903098,21381792,14048582,11891026,9773011,10827192,15257219,10708695,14340928,16238130,17388900,13464847,12015778,18680056,19020546,13788098,14360234,17167158,18657976,16157430,20371784,15293287,17159136,12030137,11586094,11375986,20699688,13912616,13371014,18093368,22661204,19050140,12493288,11567443,11244272,7581291,11832034,12205127,9641022,11483225,11606492,12247361,13906191,11420168,12865607,13747395,14064674,16273714,15076450,17269674,12379970,11157389,15784607,14660699,18990324,14688352,21735072,15834693,7849725,15170217,12449895,11291660,12502770,11501357
1703,2-stearoyl-GPE (18:0)*,Lipid,Lysolipid,41220,LC/MS Neg,100003901,6350,480.30956,,,24769218,,,1652105,3000612,2491144,1738648,1794752,1410000,2517970,2350285,1402036,2237946,1711651,2150349,1532893,1907508,2303001,2350079,2985743,1837224,2205858,2205478,2536511,1771219,1927035,2439150,2440355,2601393,2274631,3679361,3575481,1054893,1166525,2400625,2206639,1805717,1429512,1902776,3394199,1102267,2538246,1957604,2198217,2068296,2472822,2753431,2377696,2290089,2291648,2678225,3241033,2811680,2929022,3406838,3557427,4172976,1715468,2272772,2247871,3443112,2383297,2353434,2926081,3433644,3408256,2973891,2512167,2696873,1942867,2394478,3874169,2290705,1940760,1879588,1891111,2605565,1962127,2772668,2399536,2638078,2117066,2301428,3270952,3863820,3072899,3251508,3142928,3572566,3047398,4093229,2462571,3129750,2000082,2077219,1827676,3022045,2346797,2573047,3504015,4156592,2755267,2263038,1898269,1914714,1702156,1954237,3126166,2055600,2121352,2063882,2074467,2714887,1939483,1954145,2642074,2530006,2990228,2493268,3071535,2379920,1977625,3596442,2960030,3385320,2876287,4283584,2822588,1426478,2640986,2199001,2215247,2700250,2577431
1951,21-hydroxypregnenolone disulfate,Lipid,Steroid,46115,LC/MS Neg,100001999,3935,245.06711,1164-98-3,134595,118625,C05485,HMDB04026,428377,530410,528107,565390,917503,801819,580116,555714,811415,2456510,1198279,,,114519,,,,,,194817,,258966,,,,,294222,476622,584085,,636599,,,361648,,,,,637978,367162,709699,595054,1247062,1218856,,1137957,,,313600,471693,,390418,868765,1265063,,,,,824315,895580,428393,492669,249897,493754,165462,,336019,,221431,506384,,485500,,656483,,357363,568597,,428087,161623,,369787,381756,253089,348580,484287,386921,567709,701404,818674,836235,,,,,,,,,,,,636507,1210871,443364,,,,,,,,,,540492,458950,,1006488,1168991,,691238,692280,648368,158233,,191383,,,,951212,522069
3383,"3,4-methyleneheptanoate",Xenobiotics,Food Component/Plant,53026,LC/MS Neg,100006651,3807,141.0921,,,,,,,308461,830594,145510,434069,121621,296957,334408,,,252876,172223,760762,113845,143438,,292211,581310,239005,145894,361568,488113,169768,71452,73199,261563,253810,298473,132316,147864,294279,220155,341777,298216,247354,176950,,,268607,75124,336372,105500,180960,297123,150145,144641,,144813,338557,,,1158317,294176,578861,379581,150952,83062,212614,431824,227970,188425,,494832,151040,93949,96621,514802,,205913,813945,66534,170407,366087,870516,121316,183866,752301,347201,375920,511264,81792,413844,106938,486882,120788,,533428,182137,,393315,104830,413865,294639,929630,244545,202202,169397,,882447,204437,,192367,,,301737,60518,138203,117299,601544,1196653,318195,,439591,207331,323171,747107,,142978,87678,,,136532,,735536,,263467,738347,112186,,,
2991,"3,7-dimethylurate",Xenobiotics,Xanthine Metabolism,34399,LC/MS Neg,100001398,1418.2,195.05236,13087-49-5,83126,74994,C16360,HMDB01982,269801,36516,,29072,48500,94419,68389,41961,43745,101019,103269,172137,44344,58415,44987,28314,87825,76964,149443,,,68236,56222,117022,89232,39553,19254,50314,39482,,,76191,,23883,,,65672,85692,,,85652,52880,241541,322154,317211,172782,156347,108229,500122,,63146,56060,40197,,72895,37764,79744,,58498,158113,114554,236170,94394,73833,167924,,20476,53621,270719,86832,27205,64180,395537,388275,,388433,89382,148552,235713,125435,141811,289555,98198,87202,60602,90513,277220,57079,252859,233560,251669,54737,73964,52544,26111,267301,93951,,,88302,27301,343894,306729,473304,70103,139176,115105,42376,,65815,26751,113258,61275,63872,,,54480,45110,136412,53393,119044,40283,238201,83667,126454,44646,74550,38784,233956,47671,31030
186,3-(3-hydroxyphenyl)propionate,Amino Acid,Phenylalanine and Tyrosine Metabolism,35635,LC/MS Neg,100001624,1980,165.05571,621-54-5,91,89,C11457,HMDB00375,,,52100,,,,243890,,2444206,,,415187,928827,,502448,285305,217851,180777,280722,120292,117428,542861,505247,1118002,622193,71311,57486,62835,58524,75302,52133,,,272662,,,,279666,136735,,,,103672,34224,375325,468624,1201250,252167,289465,,702299,119391,56259,60104,67464,86511,42717,361611,169734,247136,,,225007,280867,394007,211387,199244,232274,326364,1458774,558697,1080541,103936,42676,,113554,,211139,84810,165407,132172,1890309,,238591,1915655,891090,841706,,,219677,,142526,,,120554,1080243,1025202,880553,98468,322333,521094,414347,288877,50587,,,89898,528286,135997,88848,231682,565548,775034,688355,,,68778,60680,,1871252,1572946,258802,513452,278560,,612708,201702,605448,137651,516239,197808
182,3-(3-hydroxyphenyl)propionate sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,45415,LC/MS Neg,100005391,1294,245.01253,86321-32-6,187488,162993,,,,,20054,,,,48148,,309065,,,35058,64350,,38079,,,22389,13897,,,120736,96004,182449,117767,,,,,,,,,,,,,47468,,,,,,,26434,33325,125832,,,,62977,,,,,,,31945,,24751,,,,,41545,,17833,,65770,541096,170973,413236,,,,,,28123,,,,283302,,,234245,116432,123097,,,18424,,,,,,130592,146915,76583,,83705,120677,86516,50782,,,,,55468,66965,,,83740,77006,106485,,,,,,514682,371929,46042,121823,32658,,112346,18293,140445,,62500,
134,3-(4-hydroxyphenyl)lactate,Amino Acid,Phenylalanine and Tyrosine Metabolism,32197,LC/MS Neg,240,1379,181.05063,6482-98-0,9378,9010,C03672,HMDB00755,6674677,4502468,5265148,4735209,6255578,5136874,6326152,6539204,4989138,5398782,5816562,4944279,3785095,2909273,5342432,3828499,4113495,8195663,6640152,4369561,4352043,8324347,4904263,6154836,7703231,5029147,4127098,3610592,3081738,7847816,8679243,6080934,6221517,5864704,3727687,5267290,4634548,3772880,3410274,2463659,9070339,4828227,6437905,4962270,11317917,11093441,4515543,6070738,8194423,5897418,4202851,6720114,4525444,8081279,10576086,6309321,5851416,5553864,9100126,3752065,4027986,5218036,8249787,6184090,4882029,20173212,8602101,5693237,6511862,3626399,4120714,4473259,8540847,8724594,5062175,6838379,5492228,3926592,6328453,4592939,4102884,5673196,3252004,6832063,6411101,8250746,10066795,9618758,6387072,9724324,7933976,6179688,5130358,6131832,13841423,13048616,16090570,15381062,7286788,8179832,7830346,8453892,7498008,13575185,10033816,7894296,7063926,6709538,10031833,5889508,7844016,9976865,7089104,10178897,12206203,13328287,9805471,8075541,8292396,7715022,8295566,7863224,8670695,9403615,6946471,5553711,5640427,8404342,5870805,5716705,5561118
3435,3-(cystein-S-yl)acetaminophen*,Xenobiotics,Drug,34365,LC/MS Pos Early,100001797,2420,271.07471,,5233914,4403253,,,177560,,,,,,,,,,,,943053,1947545,4552043,,,,,,,,,,7822664,461100,,,,,,,2772126,,,,,,,,,,,,,,,,2181852,,,,,,,,,3811067,,,,,935446,,,,,,,,,,,,,,,,,,,,129754,,,,,,,,,,,,,,,,,,,,4692459,,,,,,,,4870928,,7376694,,,,,,,,,,,,,,,,,,9362855
3436,3-(N-acetyl-L-cystein-S-yl) acetaminophen,Xenobiotics,Drug,45721,LC/MS Neg,2048,2094,311.07072,52372-86-8,83967,75765,,,103825,,,,,,,,,,,17313,210826,410183,1022613,,,,,,17703,,,,5602760,149168,40643,17977,,,,,780062,,,,,,,,,,,34572,,,,,358613,,,,,,,83910,84791,1699482,,,,,199801,40210,,,,31936,,,,,,,,,,,,,,,48700,,,,,,,,,,,,,,,,,,,,2276099,,,,,,,,1925276,49781,3057169,68736,,,,,,,97963,,,18786,,,,,,,2403506
1207,3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF),Lipid,"Fatty Acid, Dicarboxylate",31787,LC/MS Neg,100001178,2840,239.09249,86879-39-2,123979,110498,,HMDB61112,2370330,5585470,5090700,4493264,66802216,56895028,85409760,104356880,7142257,4709132,8899597,7947572,6108310,6281373,5728257,5091621,20474000,1162700,1102194,2170992,1535576,2880361,5006342,4097055,2174727,20615304,5545867,4282537,12148766,8720838,9318619,1579252,387946,60164772,16155627,17251012,12484263,146942704,74714464,40816536,3630133,2312130,2610166,1407159,21609016,23672154,1341628,8189965,12737617,5323129,2043155,7344058,5755295,4458204,15877682,6063199,13876398,7276081,16738889,8163356,12335041,11238768,228181,194002,332550,12210548,6536579,4069090,3685646,33306504,7585545,6741304,36449212,22482672,17193270,6824315,12515839,4435082,7832305,23627954,51474688,41948472,9783278,3778733,5554325,2518693,3614786,57513596,93550688,69401888,73918528,4547885,2694309,3976331,15415248,49306448,18606152,11953690,9927790,49101076,44164280,18911816,1532110,1231802,3455997,2162592,8054542,5282521,2060251,1626539,7120049,15679504,39380864,62114032,7198477,5251899,9341916,57778256,32608852,14901511,8548474,10982939,7502411,10379675,9824261,8382664,83167280,12582713,1697505,2501553,1400827
305,3-hydroxy-2-ethylpropionate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",32397,LC/MS Polar,100001170,1443.3,117.05571,4374-62-3,188979,164207,,HMDB00396,2956751,9367071,4921230,4288643,6206247,6220391,4361261,5930513,2297613,2885347,3426362,3329772,5576082,3924847,4079933,3276994,3808885,3728131,5127871,3895457,5312589,2316419,2408076,2797985,3155936,4486050,3680422,3413997,5578434,2851034,4337691,2593751,2197427,3309510,4081942,5894967,9597898,1597722,2388866,2211754,4259066,4989842,2491636,2604524,4073045,8779018,5379994,4286938,3844358,3594582,2152139,3661140,2184318,4755173,4208996,5737116,5095071,3084768,2872238,2540373,3352063,3289104,3431359,3332895,2368574,5366992,3097202,2800445,2484469,2092019,2263039,2669856,5644815,7167922,3183079,4587160,2753812,3038197,2468857,2327075,2551214,2443116,3149763,3491437,3518128,4133187,3376965,4706056,4399141,5362339,5726776,2203933,3760243,3118449,5266671,3021993,4731133,2814217,2608649,2994335,2143550,2535666,4408984,5656688,3228697,2719165,2583612,2364553,3028505,1749708,3719248,4562165,3472941,4081019,2717969,3904468,3058188,6334357,4744384,3224341,2824915,3074815,3227401,3670553,4359219,4598862,3932072,5911284,4383583,4707084,6070078
1885,3-hydroxy-3-methylglutarate,Lipid,Mevalonate Metabolism,531,LC/MS Polar,112,2700,161.04555,503-49-1,1662,4573695,C03761,HMDB00355,7732584,5072139,4323949,6177205,11753536,8070530,8923896,9126900,2950409,4000122,4457399,6713460,5800520,5492894,8214747,6383764,7826530,12618774,11799871,9387217,6996787,8609229,8042563,6007570,6369525,11780362,11198105,8074004,6693610,4766122,4936417,5127548,7342308,7438930,7148315,8671966,8793566,5753768,4385926,7900443,4854376,5394848,4726845,3875013,4823032,6351042,4681882,4653962,7413319,6703480,5483317,9094167,6610564,6538893,7634453,11145684,10441064,6985268,9196516,7706059,6099594,8014866,8049425,6019362,7335446,5367972,6054944,4573128,5065638,4655156,5385194,6087140,7673659,7667183,5497233,7777440,4857260,4406665,5159358,8898151,6608014,7034585,10931076,6881844,7018292,7506567,10498213,8636408,8215029,8996552,10608651,8194627,4376097,5003044,6061692,6163756,5497579,6101681,4850283,7287669,5617113,5682564,11342095,11621214,10598852,7829280,10326309,6617020,5893558,6987682,6986043,6145806,9420137,8270209,4931813,8645092,6265944,9376008,7623984,9443109,10845502,12624996,12875229,7732388,6897359,7061417,5893924,6260391,7601624,7641496,7844308
1909,3-hydroxy-5-cholestenoic acid,Lipid,Sterol,54805,LC/MS Neg,100006370,5398,415.32177,6561-58-6,,,,,4092344,2869923,1908721,2776153,1705062,1588962,2805310,1844982,1162934,1917847,2166862,958841,1439041,1146282,1592235,2555701,2456251,1886431,1268892,2320188,1501148,1126109,1325349,1627038,1435037,2171361,1965513,2653124,3538473,2023934,2156490,2627807,3369263,2592883,1832826,2609626,1969583,1778022,2274200,1542255,1729211,1715660,2272592,2369856,1540487,1664903,1470140,2111503,2440027,2122159,2838425,2643981,2282430,4115481,1745164,1717239,2461144,3471492,1595390,1912162,1823162,1496258,1883539,2354061,1800264,1700452,2057410,2968752,2782231,1957023,1813079,2286398,1363443,2450787,1841760,1903391,2013293,1479133,1479636,1933368,1864932,1881123,1843898,2120683,2814556,2934278,3164754,1732404,2448762,2209083,2892906,2140313,2014458,1834871,1952499,2501291,2361225,2225196,2260375,2907950,2297788,2813433,1415657,1790722,2633350,2067558,2686186,2288434,1916326,1850047,2555709,2691092,2185744,2677560,1647864,1282805,1745844,3246838,2833879,1716051,1926991,2341006,2287422,2057641,2350756,1263045,1677854,1984021,1328565,1605744,1720595
1315,3-hydroxybutyrate (BHBA),Lipid,Ketone Bodies,542,LC/MS Polar,254,1443.3,103.04007,625-72-9,441,428,C01089,HMDB00357,102142424,241028192,164776144,35080444,407290496,836779648,170882816,681363904,25306096,141525664,103606152,86649520,389577408,102208264,161967968,88425008,87528976,151853808,2532934656,836824896,138663552,32215886,372722752,45575856,53948648,155869728,408858368,307900800,228766240,44227380,1793636608,315574976,316232160,420746816,1044200448,331078304,692332736,36306060,293072416,197173984,118674560,350213696,83249928,50623660,68076944,3826174976,393309856,116028528,488390752,599054272,103471040,47552596,85745552,155022640,56728976,1157377792,615910592,133163296,44042912,295521344,121298464,46834808,161398960,177014352,115747296,63957932,641224128,98829960,52439904,100297584,152921824,58044684,92534088,302399104,75026632,80066784,123308736,218014480,19124250,205662592,148550304,26395832,331468704,206403936,270767552,183924656,135675120,41051636,213856592,65361860,305865856,75090032,101052224,188248096,93679568,35335424,42761112,40260112,33331578,169889568,23314376,23618076,117451712,317029856,112332720,142834416,148515424,82526912,22454924,57992844,55254540,238315440,87641840,24219714,65983352,97843088,159417632,51829696,112980208,107480296,83905448,316141792,73287456,61268120,109429112,85537864,99264112,246922848,46251284,74998624,282610240
1283,3-hydroxybutyrylcarnitine (1),Lipid,Fatty Acid Metabolism(Acyl Carnitine),43264,LC/MS Pos Early,100003926,2400,248.14925,,53481617,,,HMDB13127,992176,2466437,916459,611968,5240577,8081676,2298279,7831575,968705,2336828,1714316,1552507,3376375,743557,3771979,1428729,1458988,3780604,28781196,6688014,1165945,988361,3251769,850331,795394,3168951,5634552,2935801,2666387,865077,7459698,1464859,2006851,8408643,10166642,4227710,3528679,639020,3495439,717820,1503841,3520074,717280,741245,2171718,22760832,2385002,1067877,3959340,6770579,653265,1336531,1202206,3423309,1021980,6758880,3060828,1024331,882363,2705385,1001534,791997,5069412,1910296,1037056,1543862,6726478,1027752,795715,1470921,2273802,922178,3790504,5405071,1063655,3964258,3405242,3042162,814547,3829427,2901438,1184668,4835839,2945791,2869007,3735682,2165929,1816462,3772599,1551619,5124206,1010085,1794218,2287596,2330767,828463,1492015,916808,597182,879197,504386,642512,2253852,5624782,2536079,2650125,2349239,1830694,669287,945914,1133070,3267609,1288834,731270,2124657,3108586,2439546,2158926,1887544,3172489,2385955,7888107,2423323,1522794,1700680,1053491,1042772,3190227,1125560,1999651,2858889
1284,3-hydroxybutyrylcarnitine (2),Lipid,Fatty Acid Metabolism(Acyl Carnitine),52984,LC/MS Pos Early,100009271,2340,248.14925,,,,,,1841436,1817900,1502470,1152385,5187684,3591199,1434037,2196541,1356171,1614952,2125764,1726851,2310014,1053430,3630254,1373837,924394,5170363,6432800,3750283,3440510,1360789,2314888,814023,628794,3908827,4469457,3410982,2377286,1750723,1699030,2852697,1961774,3937935,3120266,1788743,620670,472830,1305188,613055,1122790,2628406,482079,699837,1257122,1985507,2493309,1213001,1479093,1289862,521207,1882739,1437032,2450111,1243858,2906925,1354504,667701,1270380,2265898,1088163,1096865,4852707,2196250,1079176,1759641,2329366,761593,1130108,1312991,1634316,1258363,7122097,6586365,1347907,6599268,1815758,1200632,767940,1374800,1636412,1007198,4591290,1930089,1747636,1880385,2132493,2017227,2681128,1552305,3015969,882006,1861100,1360381,1181084,840114,842875,688871,821986,926284,1077574,611312,1699114,2262434,1928866,2111018,2438824,2408151,1689671,1154697,2020959,2479629,1932862,1971295,1236946,2421950,1944509,2463915,1774901,4346964,5181555,11865129,5018184,1798932,2876167,585019,956230,1275134,1050871,2526956,4369050
3004,3-hydroxycotinine glucuronide,Xenobiotics,Tobacco Metabolite,43470,LC/MS Neg,100004494,1745,367.11469,132929-88-5,183115,159230,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,21271,42772,15524,,,48142
1329,3-hydroxydecanoate,Lipid,"Fatty Acid, Monohydroxy",22053,LC/MS Neg,100000997,4634.7,187.13396,5561-87-5,26612,24790,,HMDB02203,764569,1044528,927431,703482,1586727,2170181,1059228,1136907,296648,1122105,764083,786146,901140,668981,4149212,1047061,958092,1850816,2725805,1358285,1073683,982013,933578,1614505,1189579,1671973,1926831,1697415,1543148,1000242,1329129,801694,1041685,989796,767754,1049382,866951,928665,1345554,660554,766161,1215604,493328,1000051,2969536,2029604,1582081,1286831,1421701,1232787,820189,1055916,1532454,1952656,1106857,1984605,1563841,1165283,1047061,1305351,860541,768265,884301,1076733,868311,863128,1328376,661116,608698,1165110,1111465,903885,1074225,1356668,1103481,1122578,1338321,1500140,1164223,1410464,1536445,1240168,1905915,2574411,2535791,2896127,5126980,895886,1326276,1606211,1301430,1342937,1321529,1700479,936569,744168,948570,786333,564414,1101737,514483,574474,872874,1044927,1790540,2749408,1899328,1184871,734599,1087696,1102827,1414561,1120826,1113867,883670,1079332,853927,837394,1407640,702400,716853,1027264,588812,1601290,1313471,634109,845958,1059612,463759,2265945,5236724
1327,3-hydroxyhexanoate,Lipid,"Fatty Acid, Monohydroxy",53230,LC/MS Neg,100006367,1725,131.07136,10191-24-9,151492,133518,,,319948,484063,349310,234159,698762,1018596,358292,615173,167416,439259,296773,541700,823642,332423,915561,489146,400234,921523,2766098,1187539,538542,762585,1060992,489253,711446,507542,715740,624472,382831,359639,1482073,424325,426197,496235,719883,519264,454071,295076,551539,274635,321768,641373,276534,326422,800723,2119486,589027,387638,588593,601472,246719,544162,409044,560299,471387,1107927,567441,360606,379221,770688,359679,319009,635631,625681,331238,401456,751434,270320,237815,402310,408859,464455,866890,1103563,315650,895794,471124,641289,300762,525602,473311,314351,742979,646769,733732,784833,1189443,505744,600957,380966,477745,446759,500814,487510,367659,291147,295885,287625,248212,472924,208778,257522,310834,386400,476665,577566,471910,346546,455671,434627,441969,720058,398714,337370,254217,354139,289482,373406,459008,265133,226733,451761,239653,583058,522654,317347,406436,564862,224412,532922,1349237
2924,3-hydroxyhippurate,Xenobiotics,Benzoate Metabolism,39600,LC/MS Neg,100002122,1687,194.04588,1637-75-8,450268,396603,,HMDB06116,320252,52715,204961,119474,74922,140219,1023300,179790,10127525,140215,99767,428787,539880,123101,1609768,766944,573733,389469,186938,138585,196428,457729,282133,1489249,797563,129170,89339,56905,60675,89790,,92717,151982,577580,41374,111224,306499,600081,152103,40203,161574,71991,327423,52441,971621,274991,2599074,679814,949780,213950,3483726,237572,84468,131844,71994,37237,99199,1017617,345806,592847,124012,275065,801716,598289,1503100,442828,345757,565557,1066256,2216460,951956,1701224,242087,182635,222351,264024,211957,718264,172830,611384,404318,7504342,209700,536266,4888426,2603663,3134060,468571,344069,869258,241018,160814,36629,67797,424397,3999793,4619094,3190060,250473,1297721,3191189,2168664,1564213,350828,325199,219800,323443,1896468,184581,89219,565927,1311354,2186734,2342632,104749,88003,109757,125456,103915,8560950,6934381,656539,2295772,787346,113742,1515050,390303,1626731,267299,1264153,416595
312,3-hydroxyisobutyrate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1549,LC/MS Polar,111,1619.1,103.04007,2068-83-9,87,10140307,C06001,HMDB00336,23891666,29094822,16853540,9791938,49771136,,17483258,69801608,10608646,21129588,14279365,15711935,16242702,20742440,18967432,8440655,18272628,12547360,,,5430540,16103361,,12384420,20561428,24609552,3879271,40160252,25626776,21295210,,28941894,,39465404,,18026016,,15478264,,19595624,23621100,34007820,14661985,9603263,16138560,,,7042752,45550988,,20412386,27240052,12019576,16853656,24123984,,1813399,12459624,22272954,,11170022,12750556,26677872,24705834,25234256,36248096,,32861478,14353352,16499620,27140480,16382286,27981650,38209184,9621143,12611953,24689590,4256134,8697199,39029240,38250208,17312144,,26110008,28454002,26067612,19836136,33761904,41445364,28185402,53706148,19149152,15738584,24816892,31765558,17556380,28451414,24826878,13580002,35109616,15690200,18578680,30700216,67427728,29144872,16969140,21150308,22899136,12764480,13483830,21761940,20044744,26219576,22381164,30117326,39079440,31493320,27314896,28373110,20679972,24066368,42017996,24616076,22107822,18343044,25042096,20730200,52306056,17648066,24017500,56980392
1331,3-hydroxylaurate,Lipid,"Fatty Acid, Monohydroxy",32457,LC/MS Neg,100001112,5175,215.16526,53941-38-1,94216,85026,,HMDB00387,1663729,2143033,1620439,1665996,1510889,2209611,1599160,1783505,544124,1908955,1538885,1149653,2338042,1212126,4032330,2290255,1916014,3209991,4100327,1531353,1048697,1766989,1273927,2654421,2893060,2276335,1998058,1392378,1550351,1284309,2681314,1171887,1415382,1678978,1270546,1832743,1596353,1460202,2540773,1233133,1232581,871038,524833,1323416,4127726,4451736,1906288,2016129,1982742,1686930,1762699,3176915,2279940,3781226,2484965,2947978,1772696,1383476,1452230,1806583,1676655,1023355,1284495,2440434,2286709,1060392,2467013,1389969,739253,1774155,1235147,1602473,1300972,2453328,1365951,1295691,2247065,2257088,1404656,2369096,2585633,1944760,2525274,2726246,3802555,3211829,4715362,1017462,2093204,1571707,3416019,2381841,2563152,2761411,1391204,1089034,1258018,1284497,661460,1170744,640570,1212584,2048499,2058139,3103772,3564677,2798277,2415493,975075,1681885,2178348,2450918,2137040,2146857,1242026,2163053,1231819,1568767,1623568,911650,1868881,2621342,1313714,1717745,1619019,666399,936012,1748329,588255,2398010,3639809
1328,3-hydroxyoctanoate,Lipid,"Fatty Acid, Monohydroxy",22001,LC/MS Neg,100000773,3446,159.10266,88930-08-9,26613,24791,,HMDB01954,470891,521067,433674,352551,1119306,1345580,524714,503524,132623,489421,343425,432687,643184,329041,2780657,458081,438354,1070155,2534864,1076024,635786,571782,622386,644819,453766,903736,1163686,987881,933492,546561,744791,438708,497976,503764,479997,522236,403447,327186,549989,258938,336236,860857,249316,373437,1319036,1128214,670882,462317,691664,468636,264278,443069,584355,789730,477835,1064161,899446,541147,429123,1120733,407050,372952,475578,505106,338256,613418,684733,425937,336390,633051,535699,443710,675664,871757,517630,726614,680590,729647,544523,548765,524311,447021,990310,1416820,1398893,1690363,3462696,451579,831200,982852,544348,492042,485251,700877,360108,273011,310316,267494,280633,564146,320063,302476,333364,427255,612038,1034512,872612,518951,409702,544716,537141,779339,561286,523455,335053,437282,345704,474298,740946,294398,234668,371128,200865,759384,626145,245670,348255,479028,271859,1397903,4388836
3866,3-hydroxypyridine sulfate,Xenobiotics,Chemical,48448,LC/MS Neg,100006098,1595.5,173.98665,1955-23-3,,16232314,,,16253470,153295,565104,1082557,371168,139799,139053,1094652,632909,102654,1784508,550058,209292,313791,1692375,68243,168677,468872,374600,127333,437879,261336,233115,6791034,4852839,469515,495940,508481,2031971,39830,,199810,74046,74649,,75665,80652,153747,115822,188534,93812,45458,75920,52602,267720,521809,2733039,1839757,70893,17770,1044806,324170,303316,32574,1123140,261799,652374,549397,1252810,859078,4714208,6648684,47194,230105,437714,428146,489422,613779,1140497,797724,1001840,768586,3138829,2751926,87305,7854123,112967,148781,143190,3059523,2232021,6035126,1234962,98734,2655535,4900452,2045102,847707,521750,236862,684449,161689,124377,161337,374896,1143941,1628572,1027918,134346,336968,168946,348298,1700877,1388353,609796,446446,983295,531708,295079,163129,510334,754886,549995,7866959,67995,32455,15323,1772544,1506373,3538437,4058739,233796,1122911,561478,2164413,332791,2735430,1418358,1761450,1196457,1194528
3456,3-hydroxyquinine,Xenobiotics,Drug,43496,LC/MS Pos Late,100002410,678,341.18597,78549-61-8,441264,138373,C07344,HMDB01091,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4367842,,,,,,,,,,,,,,,,,,,,,,,,,,,
1330,3-hydroxysebacate,Lipid,"Fatty Acid, Monohydroxy",31943,LC/MS Neg,100001145,1282,217.10814,73141-46-5,3017884,2285525,,HMDB00350,61221,112467,83073,80443,339384,463429,161488,273131,,90698,80941,48647,77287,46418,629946,56465,55467,181339,829853,323373,210240,124776,119456,62501,,425925,615132,668888,439099,104400,154936,139848,143281,107805,155568,137795,171870,,104427,84597,26829,159120,43495,61417,304304,262340,226201,105546,107776,126847,50991,43429,147023,224392,90262,333167,336232,180823,84973,452888,131156,83299,90525,96967,69969,82520,160764,71238,66319,89954,104823,78491,228554,307085,105280,366059,244359,182345,118872,113786,64934,64959,261542,368310,175841,398477,1114493,95875,274754,180465,89509,48868,63503,103170,100509,46164,52600,44032,,74678,29523,,56928,118272,107319,154212,211124,96514,75502,72389,88404,101517,65415,57175,37395,44990,56748,72635,171921,26742,,59969,,135918,76164,81692,128892,124855,58028,432310,1244377
226,3-indoxyl sulfate,Amino Acid,Tryptophan Metabolism,27672,LC/MS Neg,100000467,2222.2,212.0023,2642-37-7,10258,9840,,HMDB00682,6449257,21984220,10852811,17763820,32561812,45292960,41466464,72049224,8769838,16603559,25150570,11668150,17729256,19039468,43984584,30953620,38185312,8508644,7376943,16005318,15648461,19289000,23255696,25141112,21160144,14237173,23015244,26047512,24625068,16991032,17963032,18839748,21319608,10172395,10293237,28565036,47531192,16875976,13122244,11653830,11479242,23554162,34728008,20522682,10742152,20359068,13534815,19869184,17426968,19907822,19912300,9552824,23494294,23850040,9134948,5148154,18718504,17131426,24367950,40435364,42002232,38169488,18620748,25787528,39614528,26988368,23334134,53319892,43933060,14597524,14452076,16756291,48510832,45575168,30286382,28949356,20210048,13683933,23057516,18850598,10421547,17887324,16707063,10876836,11694301,13920043,21943806,31158800,19439676,36853336,28187036,23431688,13149505,11287357,27468890,25280648,20104620,18352696,29306488,14226619,28839286,38645792,36184056,18706212,17477486,21513340,18825268,13803370,25366260,11992193,20265932,26300076,42712948,50293708,17196832,8123092,9997028,106744544,44218944,47696032,90482320,35632584,58861040,21401262,22297792,10888612,25596216,12906115,17242984,43827780,32453752
2976,3-methoxycatechol sulfate (1),Xenobiotics,Benzoate Metabolism,48763,LC/MS Neg,100006375,2163,218.99688,,,,,,851686,1649354,2820970,151823,,132004,809580,769991,724073,267186,,584101,178604,471148,1923087,408422,86899,563853,164530,310943,216682,4702020,4009318,1133670,361405,3904297,376328,258385,60985,,,,298043,,,,236300,474876,89794,,362281,182853,358112,149787,578619,569094,159500,4335672,134382,2098224,,,,,128160,,49145,167889,1370119,1298004,364944,2873308,9152647,1020044,136864,10674357,2983172,8880183,11285740,4874852,430040,3213457,376342,325964,245909,1143643,107613,367957,1275959,2142222,226049,1084448,,3849851,865167,855243,875304,421892,2135649,4230202,442490,2746010,126294,,674773,2725328,1741572,1982004,7975124,2283587,1484122,745597,233694,162392,4226529,4419236,3913154,5782768,482525,170400,2389872,11879397,3886314,2145247,311285,358628,197639,2804380,1307910,1480118,636265,569437,2025857,260430,41179,117807,479501,1072663,1492755,1090276,795765
2977,3-methoxycatechol sulfate (2),Xenobiotics,Benzoate Metabolism,48752,LC/MS Neg,100006376,2200,218.99688,,,,,,94909,,,,,119127,,,,,,,,,,,,70261,,,,83883,,,,142285,,,,,,,,,,,,,,,85857,,,,,,,,,,,,,,,,,,,,,,,,,91130,,59608,,65313,,63455,120129,162608,,47325,,,,,,141114,,,,48562,124496,,,102212,,,,,,575062,255564,662756,,,55603,,88862,,,,,,,,,285790,93359,61868,,,,125941,,161344,241566,61717,241167,,,,62237,,,,
158,3-methoxytyramine sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,44618,LC/MS Neg,100004634,1722,246.04416,,,21233674,,,41853,26975,31835,26964,39526,20527,27765,34900,20998,,15108,17469,,,34685,35716,40326,33402,24090,26952,37325,42706,32662,26453,20936,30504,30926,36941,47362,,18543,26407,26810,37558,23582,30913,34247,21239,,13647,17361,17940,15479,16090,19970,25703,,,31693,24389,22434,25458,26839,31462,21920,20804,21906,,26997,,,17352,40416,41821,59366,32683,,21089,18730,,19764,24902,49964,43882,48776,64844,44894,35116,43072,35859,30437,39086,29547,19580,,28011,27705,31070,,,66448,26223,25754,30639,97996,39989,61395,51274,48010,34825,37003,34593,25870,23470,24462,,23946,,39350,25109,22239,34697,37680,38866,32226,38381,27148,34105,33631,40045,37306,37957,34678,37569,30802,29688,31198,32256,40853,34584,40993
156,3-methoxytyrosine,Amino Acid,Phenylalanine and Tyrosine Metabolism,12017,LC/MS Pos Early,1342,2555,212.09174,300-48-1,1670,8948,,HMDB01434,960278,1033867,629216,781590,656814,843563,648761,493193,622268,1011589,850629,543737,695700,400044,494876,947796,811273,1170867,874277,873753,973771,545977,547482,652429,569263,679623,890400,641149,785988,813055,1391013,967974,1289775,1071263,1499333,774830,819021,546421,1110781,603933,457496,1110478,565403,645306,430181,1183476,780932,844167,956999,1243791,786850,548357,896004,430136,648900,927862,870467,474710,534634,1335672,683276,485274,392227,1327959,929673,606122,1416620,587320,886074,661613,730462,654277,686720,1054946,994017,671455,1271350,1053026,968517,588459,849473,606139,535679,554804,853263,719329,727564,669340,731334,353590,389221,532674,591593,605264,744541,993707,992264,872248,949347,934116,806290,898267,358243,344337,717599,713431,624043,649576,1443972,945949,760921,1040445,687893,901846,450664,522728,441913,584458,568224,378095,424354,584183,548544,455548,773419,588136,670140,677956,764079,773246,752660
2951,3-methyl catechol sulfate (1),Xenobiotics,Benzoate Metabolism,46165,LC/MS Neg,100004112,2790,203.00196,,,,,,4134162,40783,234130,441190,114355,48273,304742,502194,618919,101998,1388049,179150,53895,81562,165450,94581,31374,261243,42799,55617,111209,99635,107874,1593262,448746,227783,328592,289105,985328,29553,51063,57964,51264,37169,,42017,36366,264002,,,410837,95171,645245,318149,220958,761721,1103871,1321226,,,35671,182281,421419,42013,675201,64727,255004,243185,267527,338074,1986079,2469609,31297,170064,73811,296538,73912,1605318,2402104,104708,118309,103653,2314533,603019,337631,2984035,89710,102149,90185,1313854,807971,3911050,587821,25130,580313,1894030,857168,600019,316698,89790,365650,145536,167573,251011,791678,423274,1247184,421482,66499,601245,167989,195515,2426061,668485,115486,137833,331868,166258,278484,837290,500663,561858,620613,4238631,88045,243511,38854,15710566,1526788,3808755,4292968,322078,832933,215380,550523,72109,1496088,743369,1500332,555597,477303
296,3-methyl-2-oxobutyrate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",44526,LC/MS Neg,100000936,1465,115.04006,3715-29-5,49,48,C00141,HMDB00019,7322230,6104055,8743405,8434589,12339080,7502442,10881885,9043787,7226316,7687195,10598859,8167741,7131859,6928295,10433496,9361837,10479007,8951447,6929618,8140070,7164659,10240065,7725923,8214410,8776515,8491124,6690143,8511802,6317942,10964777,7744970,9044799,9424791,11849547,9069093,15978582,15023815,9394501,6089068,6889299,13475864,6338385,8725197,8327168,13110925,12815645,6745352,9508385,15663524,10769117,9438216,15276410,8481758,14736862,10660496,7667231,11261927,12409679,14168642,7419946,8869346,9599036,15292633,7148637,7864951,16328890,9746551,10100452,7822139,8939294,9185779,9429985,8498659,9367017,8205474,8658751,8310494,7854953,6237003,12365842,11272416,11609050,10244991,13025365,9054153,11468980,11377613,12490717,11931097,14133776,15422920,9272113,9945028,9702726,12193703,11428411,13070404,14189730,7643985,8612427,9171971,9997904,12984783,14141187,17338348,13740409,14024422,13248077,8184497,6346819,9538355,10387455,10657303,9841426,15922045,18474024,18106376,13914297,13755558,12414706,11873014,11738548,11414566,13661044,9982033,10038925,11007131,11972236,11560742,11454332,12274942
297,3-methyl-2-oxovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15676,LC/MS Neg,100000036,2064.2,129.05572,1460-34-0;51829-07-3,47,46,C00671,HMDB03736,20709044,21457136,23077040,28498952,32304848,23872126,27360158,29325184,18963276,19108020,31548838,20019128,18327374,17594224,31923884,22890464,29234266,27382330,26747364,29543420,20181836,18939608,15941843,19077760,16439184,19672500,16780648,26201226,21253922,28834852,24905504,23683936,25964384,37849716,31780142,52013600,46830520,15307309,18643364,17443104,36134124,22851528,23655672,24706152,35424476,40067624,15498955,26168478,36681040,27938318,21423550,39623236,10452068,29484998,31383062,22391412,32201186,33907936,43669920,25572092,23904232,26288306,38712512,16168303,23884608,59263996,34896448,26298034,17514520,20324566,19700424,22039320,26604954,29019480,19895574,22961004,24736456,23358704,18857736,29942190,29000142,25375608,30333304,33811064,27703886,35081112,28322620,41918956,37839508,41381220,51667224,22808900,29411056,26284912,37230048,32297784,31182406,34953552,21262688,26404080,27700750,29922062,38916420,51982720,60258856,41862212,46708224,43164656,22441166,16803428,33552824,30921820,35965240,32601718,43361232,54678324,46663740,42599732,40071824,36379516,35631268,37351652,39238284,39927600,29712530,32721896,32161168,40896988,30003174,30273028,24845692
1189,3-methyladipate,Lipid,"Fatty Acid, Dicarboxylate",36749,LC/MS Polar,100001765,2865,159.06628,422955,12292,11789,,HMDB00555,196326,438717,135648,394191,144705,693157,267297,343252,141387,,,,,,193200,96503,,153214,179933,201325,,156068,,,157467,149681,153358,150256,,,112783,,,180273,197621,142176,243947,583599,456614,285096,,145305,,,170119,258229,218899,256121,71150,,,,177895,161657,,159217,,93442,,230034,87499,,,,,,,,,,,,388845,483539,,367547,94632,113137,,131259,,190848,,,,,164238,106092,284965,250520,298002,92335,,,89357,98869,128795,,,267664,232130,106130,,,,,,,,,,305505,326759,93486,,,,190881,113107,,,119821,,,218984,202379,241259,,,,176581
280,3-methylglutaconate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",38667,LC/MS Polar,100002458,2579.6,143.03498,5746-90-7,1551553,1267861,,HMDB00522,1283070,774803,901805,1237059,1596676,1186625,2185510,1232151,347623,471181,572153,810449,833909,643660,1487823,826853,1098021,1968787,2052225,1314016,887268,1220657,748468,538730,830869,5884277,4605938,2908711,3933407,352404,772960,443228,443991,1213322,1391796,1193081,999009,410838,270585,524521,1252987,900553,1503343,1013690,413774,764002,410372,528327,530630,545426,355986,2230342,1142802,1498552,623105,594348,803190,452357,1202269,1293284,808527,1044417,1136559,778224,1092213,849360,603203,662174,665518,382052,574879,675490,1490528,1541762,1020918,2568370,1850058,646018,743368,932828,769873,770527,851276,922914,981540,833510,1426065,972387,899547,866816,1243889,1221388,933716,943495,961156,931067,1098213,929653,997327,963225,751353,956715,8242389,4572418,730333,1005025,1678992,1595477,525474,395947,772201,807539,753758,853376,498387,791294,453483,2102530,1454533,4646916,6380537,4804641,13239677,845177,1925485,953725,672575,821776,1139970,1217874,1335001
93,3-methylglutarylcarnitine (2),Amino Acid,Lysine Metabolism,46548,LC/MS Pos Early,100005850,2675,290.15982,,128145,113619,,HMDB00552,1388489,549260,390329,1094910,1127046,819017,852382,336690,447332,475620,739022,1198264,462444,680479,1252968,1325872,1995373,5499319,1263782,1384129,1398415,240401,223900,103504,315963,4620854,2666088,1891045,3208014,163394,339693,212994,177651,4144602,1809352,2277269,2247779,1463798,550225,805838,899666,838443,1074727,1176600,685074,232343,296597,498893,264719,,85724,2382591,862709,873908,793606,933989,734805,446221,983210,1254996,1036322,1193507,462582,949285,2560569,589581,593500,666306,840237,182569,416774,646053,2841199,2313014,1287149,5690154,1168245,708422,703596,1593770,1122018,2586750,1177345,1312390,798865,1058817,1184406,918121,1645212,1344191,1882575,247031,521153,404418,496221,1184979,1192384,830360,949282,788333,898533,792306,7918101,2798667,844262,903429,868516,806082,823425,1140947,534181,640191,1588771,467195,242208,595953,184212,2816013,2206889,8452380,9195198,8911274,23474692,1133126,1743345,1119348,2711675,1198339,951047,1144897,904293
61,3-methylhistidine,Amino Acid,Histidine Metabolism,15677,LC/MS Neg,100000042,906.3,168.07785,368-16-1,64969,58494,C01152,HMDB00479,1271216,5639656,6295112,2762316,8845248,20374004,13718878,13264851,1535933,6883689,6762935,3539628,1105759,5119464,1201067,7336480,3371751,315558,8234093,9338541,1457739,3207433,2115816,743377,1470875,7237720,3733488,7437269,663974,5056017,338929,570027,1293785,2375782,4012872,11935195,8656060,5843712,505260,63462,8117047,4550730,3032362,2063610,9068503,4096779,153764,353729,2564711,1017191,789485,12136135,3395427,2792611,8030677,1323551,3209602,312548,13804075,1977200,3503592,3970516,5013726,1313732,665572,4803336,2671118,4325608,860689,1692996,2203477,5703778,11993676,698392,3450301,9580527,407243,262635,1210582,2987346,4019251,12259527,12976765,2702161,927678,1181823,4176787,10912539,13841626,22128132,32126696,4866240,2548386,528185,1381111,2669881,1568358,2849954,4014960,2603651,1348808,9841987,2143684,865143,5998724,5500598,1620277,3538892,4197534,1416546,2273056,1853835,8329822,4441745,8976456,1616962,7138919,24353354,9086951,18894108,20767868,6660570,5102315,5058924,1488876,7836844,6259093,6888922,1024116,2005894,708666
2994,3-methylxanthine,Xenobiotics,Xanthine Metabolism,32445,LC/MS Neg,100001108,1700,165.0418,1076-22-8,70639,63805,C16357,HMDB01886,7283848,718587,373619,910994,804555,1769317,1635760,1004824,1516441,2470693,4009191,4588719,850853,1340263,1232147,393206,1497751,2776111,5383114,368101,1379470,589882,677455,1296907,1224766,667758,647985,1604475,2795409,112809,,1026000,396301,795874,421203,806642,1837463,832251,298320,160119,611662,2017104,5854556,6189969,4062854,4950849,6648336,3404181,5398284,431848,1263895,508463,862818,35095,1129474,941907,1983404,747497,758849,3160693,2793322,4906899,1472205,1657384,5253406,261166,58214,1316979,6247451,1644493,1085696,818312,6834462,11363820,154394,11452056,2191714,2581750,3640990,2662956,4103283,5687434,2258752,1478224,1534337,2451044,4631699,690252,4766476,2078706,3227686,684372,791715,676960,512263,6143141,1992826,421910,100189,1534577,166218,2521678,16056674,12290975,831445,2214530,2356171,836590,525719,279839,753740,2691211,1658815,945105,88847,210142,418668,804007,3133188,1039895,3188247,538492,5552975,1462478,3957240,535478,961678,683884,4083966,1255937,1817825
189,3-phenylpropionate (hydrocinnamate),Amino Acid,Phenylalanine and Tyrosine Metabolism,15749,LC/MS Neg,100000010,2860,149.0608,501-52-0,107,10181339,C05629,HMDB00764,361191,325652,484857,315617,112824,57894,464789,466808,,385575,398843,74592,200785,217169,,,48882,432889,344638,581769,725642,102708,100909,25229,416466,927343,235569,1277182,1078896,,38966,132855,106329,,137627,616818,174705,,66843,183874,91252,156479,242252,,,,444343,695680,,58145,,231150,237039,149083,163699,147111,384626,,,,499618,449562,,,,,80940,64869,41052,,53067,58506,526049,630596,175685,502886,,,130650,528538,596315,893166,239762,17480,93592,607205,815321,398627,488082,470003,411227,242222,454801,352254,42578,,,79872,27784,286007,96370,21740,100442,74370,173323,242270,261768,702261,358010,186631,,,,,104649,153700,76267,308543,219604,,,,,102449,192253,208588,69277,159340,1053980,,234305
853,3-phosphoglycerate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1414,LC/MS Pos Early,132,590,187.00022,80731-10-8,724,10669764,C00597,HMDB00807,115485,318867,48526,1218069,137520,149096,40925,813237,150443,,170188,579856,780052,175603,1487387,476178,1285914,1972100,563785,95536,486716,374916,642644,2329521,563499,395916,2602229,893068,485872,492443,257766,693745,2624245,412915,213208,507088,873147,881298,235250,792419,,221517,2101992,142016,529618,137387,204923,902400,819501,4054923,633644,483852,3451794,518613,372083,524814,153063,641377,351429,313345,2915626,1493450,4534320,126935,159780,192443,79740,212251,358008,403079,2209594,83183,226615,193134,1176215,221387,2386212,567852,1847093,319629,1949913,1932889,1739868,,598891,4601499,2145644,599360,187871,3117816,1593985,684793,645028,762921,127674,293434,188881,126758,200517,1999519,155792,104329,525143,176650,821505,1479387,232203,428089,58889,3204062,1481177,1605387,1289191,1743040,3474043,432597,713377,726778,250237,178881,158587,1700933,1568694,229529,230045,690731,460565,623075,280205,,
2775,3-ureidopropionate,Nucleotide,"Pyrimidine Metabolism, Uracil containing",3155,LC/MS Polar,1053,2230,131.04621,462-88-4,111,109,C02642,HMDB00026,69118,56031,60559,46141,181917,103603,132332,191727,50613,84914,69537,136378,92039,52348,121245,148919,152879,93912,88341,101684,69963,119284,120244,73539,101252,,65406,,61214,199387,266391,222889,166178,121807,109121,166896,105960,96666,118580,94670,55836,62720,67623,,227995,228544,85377,141105,340721,304190,234438,168773,101873,96900,186688,195544,155506,107567,86110,80719,77430,85425,161732,138661,93044,183864,247563,154617,134595,107810,114964,138465,,101797,62484,58128,42424,62797,40126,126104,137083,136955,90820,66074,124041,144053,159996,156934,100181,148575,132617,70203,,,111699,164293,120875,161807,98823,217950,132839,173254,105679,,167570,145791,134480,116996,115812,89595,101198,181643,86012,117808,188996,197043,125079,112544,156200,151617,99307,127872,159711,169656,94615,118122,127466,144412,127384,100305,96601
2117,3b-hydroxy-5-cholenoic acid,Lipid,Secondary Bile Acid Metabolism,43507,LC/MS Neg,100004182,5205,373.27482,5255-17-4,92997,83950,,HMDB00308,75617,33104,37132,50426,81107,73684,,,,90155,,21400,,,,,,45123,61550,59784,129869,,39238,,28541,,,,75440,37340,,,30991,237101,162454,90493,74829,100680,75380,85507,,,32703,83669,21765,,219074,149870,183548,106166,109058,56943,,38811,,,,,,,24710,,,27161,,41938,,62671,58056,,24985,,,,,,,,,58866,51618,78116,59494,44185,202111,101031,85445,69639,134462,74035,263366,60508,51373,39959,,60353,,32623,43701,63868,49572,,,,178512,198688,303378,153747,37472,44686,50471,,79943,,,,37293,46995,86977,,146292,,128411,,75250,,,111728,36916,62572,69301
407,4-acetamidobutanoate,Amino Acid,Polyamine Metabolism,1558,LC/MS Pos Early,1113,1350,146.08117,3025-96-5,18189,17180,C02946,HMDB03681,3717162,2943563,4068756,4358981,7259826,6617828,7997963,8189655,3240322,3268494,3215305,3784165,2902818,3203525,5340199,5500579,5337532,7289676,5772054,6615441,7233686,4593535,4479016,4391803,5190245,6467356,5168322,5073956,6774659,3298796,2705017,3213777,3454677,4970473,3974165,5765609,6889698,4586721,2904163,4095224,3553800,4090903,5216822,5188507,5126251,5187979,4281582,4681202,5755916,4930359,4059440,4983164,6186357,6645459,3688412,3834141,4066007,4200101,4747267,7299834,4301057,6095856,8653184,6716225,9383769,6950408,5901037,6314264,6483430,4076616,4039298,5322539,7692148,7854568,4010105,10043010,5099545,3250704,3792335,5538770,5072369,6851734,5191949,5962635,4474347,6379686,6743767,7559966,7384735,9063097,7188847,3607370,2706690,2738980,5080627,5059021,6347616,5627879,5106395,8144259,5553388,4655049,6016194,6145965,6498316,4292406,5164396,5121300,7254540,5854733,5602037,5775204,5434369,5555811,4223159,3770729,3371662,8010125,6292591,7627344,7612776,7698356,7399461,4422408,5399284,4836917,5800297,4960955,8239003,7594404,8100173
3438,4-acetamidophenol,Xenobiotics,Drug,12032,LC/MS Neg,1383,2173.7,150.05605,103-90-2,1983,1906,C06804,HMDB01859,523491,,,,,,,,,,,52050,1588482,1555007,4514069,,,,,,,,,,16883000,460974,19956,,,,,,4973645,,,,,,,,,,,73651,,,,,1323344,80587,,,,,,267811,365175,4621708,,,,,855348,,,,,108157,,95098,21844,,,,,,,,,,,,129987,,,,,,,,,,,,,,,,,,,,3707295,,,,,,,,6382600,,17764876,,,,,,,,,,,,,,,,,,29778074
3439,4-acetamidophenylglucuronide,Xenobiotics,Drug,15736,LC/MS Neg,100000043,1400,326.08814,120595-80-4,83944,3239926,,HMDB10316,455331,,,,,,,,,,,100973,2950361,4715671,13130817,,,29514,,,,,,25165,19804826,1389046,63220,59534,,,,,14007225,,,,,,,,,23116,,145553,,,,,4184006,187704,,24409,,,,285928,414664,8344489,,,,,1909324,47597,22714,,,378450,48489,273988,194691,80196,,,,,,,,,,,311985,,,,22328,,,,,,,,,,,,,,,,25289762,,23115,,,,,,28118506,115549,53848400,37272,,,51042,,,,345174,,,31418,,,,,54587,,34686048
3437,4-acetaminophen sulfate,Xenobiotics,Drug,37475,LC/MS Neg,2049,1792,230.01287,10066-90-7;32113-41-0,83939,75741,C06804,HMDB59911,4009667,,,28722,19273,60182,43351,90844,,11444,91546,402115,8280282,11986661,30501380,,,163025,63775,79294,64867,,41716,198633,77851160,6763865,335283,440164,,,140638,25296,32489852,,,,,,,,,108544,,725915,23499,86043,,,8683444,697824,,154592,,,,1913508,2675511,29197560,,,,,4877119,232178,100067,20205,,1794729,120324,633193,773772,574446,,127134,,48550,,,,,,,1825477,,14462,,63147,,,,,,,14303,,,,,58736,,,,33850260,39355,64445,,,,39005,28179,38205904,438152,65120912,132839,,,437813,,,,3626957,,,353367,12147,,,22974,412362,49830,126683320
3458,4-acetylphenol sulfate,Xenobiotics,Drug,44620,LC/MS Neg,100000711,2375,215.00196,,4684006,3872009,,,96781,,28247,,85689,32270,79753,127034,37871,34872,,,,,22339,,,51316,43410,,,60269,,45452,34093,62067,20324,,22798,,,19215,,,,,92205,,24842,45139,36324,,28665,,,33725,26936,135782,46364,,28797,27207,22240,,125859,,59173,41334,168939,280180,26362,224124,13882,34698,34832,74558,20259,283950,83909,23345,29910,19662,51008,1581463,,380837,,,15649,25659,,68223,,,27344,16737,25992,45285,37908,36053,40141,,31888,20109,34455,116563,54256,71729,17131,78552,,58432,75658,47011,19270,,46272,54320,55851,48828,,105667,48355,38595,,,,144123,161526,56847,35506,25351,75583,35989,107944,40032,10373,32711,139381,41282,59875
3323,4-allylphenol sulfate,Xenobiotics,Food Component/Plant,37181,LC/MS Neg,100001868,3805,213.0227,,,,,,,159860,930094,184916,1797206,118482,3177448,7607678,1170720,4040498,1176814,1654479,100241,573723,750635,423650,1068809,746546,2019563,154330,767468,1371361,612313,2093394,732249,115791,386530,358926,,143573,157988,808473,130890,,257472,147343,826978,5347240,501226,7204667,171769,617565,440038,301208,1037030,1813643,1822585,2155163,531555,119004,351952,21865664,1668567,647795,2076173,227289,496854,404859,4827202,3719038,787720,1762910,458408,375249,259488,3984422,941745,394282,551821,1049703,917398,2515034,7829419,3307651,1068079,3241027,287717,1159048,597360,280168,260683,1844138,3727623,671332,1420674,732677,342566,1534796,245199,938354,6696783,2478676,1618752,741247,2120571,2352990,4879530,2329130,735542,9094658,516842,788078,518199,1209495,1233782,490438,1478775,1866508,948547,4896039,109269,3740035,165933,707152,439772,10568674,138850,2473126,2289078,1470550,2131185,2985868,971539,926427,517972,2426882,744347,3254189,413400,1809082,8248297
2001,"4-androsten-3alpha,17alpha-diol monosulfate (2)",Lipid,Steroid,37207,LC/MS Neg,100002026,4712,369.17411,,,,,,66494,47581,64053,105455,293352,115757,303615,140026,124425,165000,181873,122026,83154,106456,61043,,,50491,54085,50085,39919,32025,22915,26601,34717,94393,58098,107205,105896,104321,55338,46142,60177,94053,32221,38492,33857,107275,59886,16184,168308,104452,226854,167229,161795,124734,40139,38800,187577,102340,,140954,190795,174416,117480,98074,100840,145757,449931,331276,250943,333605,47896,103112,46854,180793,139971,110117,98512,64558,79522,109207,87805,83881,119868,52951,108092,61996,76795,69164,55335,89870,175580,110049,158355,162976,149701,215773,252155,322716,295831,69944,27413,25710,61861,37899,52997,25228,78807,30780,207571,86364,39595,83632,196873,127932,163558,109866,151600,70603,134929,72188,76480,92384,145582,106556,134995,235441,203777,151416,150835,213420,126724,70098,94509,168535,196497,207070,127874,260501,167372
2002,"4-androsten-3alpha,17alpha-diol monosulfate (3)",Lipid,Steroid,37209,LC/MS Neg,100002027,5180,369.17411,,,,,,908328,815923,952321,925734,2247011,1978479,2370626,1863783,2609082,3901501,3782005,1317197,866882,960684,133647,207110,186072,573842,712409,851643,626852,153922,151359,307603,341069,684669,541991,642707,714378,997171,946609,686323,359717,705147,419594,486142,465867,1099296,798578,991832,1692113,1462962,1048733,2055219,671693,888014,330281,416298,1082100,1268666,490967,4703390,5279278,4534501,1363109,1907458,1837245,1615253,2027929,2525946,1557890,1904886,902200,1067961,802146,1641150,1716526,1622132,1824902,690580,566039,670999,615806,700372,1416642,553560,1237939,1084540,995390,1540456,1606407,1583401,941256,543781,605041,514459,626475,2252471,2610785,2244073,2681352,452147,347806,351934,226848,265666,224663,254586,569922,517510,863565,722901,1899785,1917323,878616,687235,1036753,975015,550869,434591,667866,575263,489349,713606,273386,286427,369895,2523015,1981668,473125,607839,767281,393739,659335,687469,531879,697466,735414,1299859,1803756,1844923
2006,"4-androsten-3beta,17beta-diol disulfate (1)",Lipid,Steroid,37202,LC/MS Neg,100001992,3740,224.06182,,10634,,C04295,HMDB03818,18049620,16852116,26929564,15155950,50659496,33794940,76095216,87454536,62234436,72169760,80408128,17754992,12201796,8223272,2838720,6246661,3873451,6591567,16908956,8027421,7059591,27299800,19451040,15623547,21281672,19918326,20113952,37553096,59521804,30163408,65054112,17449352,9411822,12342745,6649727,9222641,17931508,15935985,15081989,18047580,79579656,51813744,73559152,88357952,20912290,36027872,3149991,3687083,56188468,32158944,10040640,105369712,207886656,540803840,25847644,16636596,30039490,14340236,51864704,30170888,18995120,24256448,94223584,33980900,29996666,36055708,42600384,20209220,31303718,15447031,6675815,10543335,15342397,24971020,15753374,7710275,17435342,22436370,14398748,17560744,14174286,16771557,12148666,58871812,25506968,36524616,40659548,44282024,50407504,56611112,61333460,8017037,5817479,6230059,10754197,6206304,8201920,8410487,32803524,29967414,33828584,28698236,104859464,130572448,18149076,12183677,16482440,14566286,14173184,10288398,8375178,9413063,5349115,7292543,47656216,49372556,54675268,75069552,68305768,16105415,14106481,17458992,11222680,12528225,8335068,19582474,17956508,20278384,32416684,30624484,37235352
2007,"4-androsten-3beta,17beta-diol disulfate (2)",Lipid,Steroid,37203,LC/MS Neg,100001994,4065,224.0624,,10634,,C04295,HMDB03818,3167266,3233177,4526306,3896652,10109439,6692467,8624745,6923232,8684068,16231648,13448287,4091109,2784758,2298919,,1841864,1814102,2548029,4964587,2994886,2340932,3556836,4796941,2971991,3162827,3470603,3252860,5472907,6627034,3332069,6174484,3554747,1605591,2842649,2162110,1935316,1723297,4379426,4487479,2990473,12773700,11425663,12114431,11246870,3115597,9550767,1407740,1234504,6190751,7301985,2015234,12493453,14157628,16390230,5297427,4965103,5180313,3450682,11022273,11918710,7557194,8260726,4589256,5371323,3689928,6241657,7005511,3997912,4726758,3210119,3553589,3680199,4470577,6581401,4700233,4909614,6172117,6078476,3467654,3585277,3825949,4156433,3721662,6412387,5422867,5729244,5550758,7978684,10756248,8831452,14676748,1537874,1599178,900515,1951985,1477731,1422461,1190128,3367794,3135792,2978582,2864310,4517854,7812002,4999927,3679668,6069141,5080790,5154327,3361828,1915610,2079393,741796,2444411,8182396,8011128,6070450,14074361,12579776,4065875,4321685,4888832,4509336,3213936,2707962,5375290,5406546,5878249,4592289,6241493,3589399
1997,"4-androsten-3beta,17beta-diol monosulfate (1)",Lipid,Steroid,37211,LC/MS Neg,100002028,4500,369.17411,521-17-5,,,,HMDB03818,2698676,2075416,2597888,2356061,6685962,2837967,5415654,5116045,3030008,4170678,4592542,2097328,1668694,1994373,621540,582667,442571,548512,633373,386468,434713,577078,332279,663527,936335,2846164,1556222,2318783,3092030,2900657,2050146,1440751,1405272,1261947,450316,540197,955370,2658375,1395637,1849236,8581054,2975689,4085118,4720655,1665805,1020822,360349,398698,3428632,2874892,900405,5938004,6009251,7976114,981210,829051,1129308,1543070,6143153,2165297,2007111,2445926,5373345,2416467,1862799,2069150,1062469,1625801,1783271,2606490,1827963,2511653,1015905,1019809,1508919,599173,1488714,1353520,1183619,2160455,1375528,1827399,2182048,3552553,2186172,3345750,3112571,5951218,6286999,7030783,7817306,1318658,714975,909361,1194651,486469,1071451,706860,4838433,4827565,5139721,5440788,3507914,5217203,2296418,1727760,2282018,1925873,1591784,1353296,1708579,842587,1397385,908329,2012330,1784450,2148727,4808660,4965635,2362635,2410266,3494434,1512981,1177191,811458,3070662,3234382,3607344,3947563,5056853,7263491
1998,"4-androsten-3beta,17beta-diol monosulfate (2)",Lipid,Steroid,37210,LC/MS Neg,100002029,4500,369.17411,,,,,,373991,432584,442141,380547,1220230,764772,1726259,1967405,806007,844609,1140662,464339,252080,186989,112635,227597,160092,186569,505344,315165,208262,400064,341794,230689,360798,667599,456561,811244,957965,462336,630591,251081,253071,477060,233542,348963,434723,321498,273421,214873,1158973,850348,965987,1122069,589559,525920,102479,112394,1017680,440927,201589,,992583,2975998,548571,299722,512762,238100,1048500,644943,391234,514351,808698,514234,552442,360742,366143,171552,207818,537155,243469,289232,455900,633709,344307,206891,290602,321206,265924,360513,381150,407394,367230,1490997,853295,1119230,963958,470523,,709826,647442,379122,267121,250587,352805,198944,252205,263819,292360,220252,275985,,893768,957144,401487,321677,410941,386127,468166,288370,180217,149854,107211,160918,1039982,1276222,1419640,982922,803459,354674,282993,370454,256280,135036,99301,427810,379184,353257,322591,298251,
1919,4-cholesten-3-one,Lipid,Sterol,38125,LC/MS Pos Late,100002227,2520,385.3465,601-57-0,91477,427,C00599,HMDB00921,237525,236173,198459,170082,,130424,,232326,,,,,252927,,328484,,,211546,,,122085,369095,249873,312194,294835,152496,352269,,419738,170498,,170099,,246812,,,305750,,353464,241574,,,105891,97136,393358,350992,240136,250866,378947,390273,,251700,393847,,246957,124004,,152167,,,,188202,117115,237369,300055,,208970,261825,193852,348427,,351173,,,275290,,381128,114197,,315432,288969,353111,161870,,244074,321213,214000,298123,,391150,,,,,647827,661918,425372,492868,109552,,,273063,,113826,362807,267809,292697,,279730,267314,206964,144895,177243,,182552,314595,292517,,269565,344335,82380,171874,,,178285,,215182,284257,,456114,198535
2963,4-ethylphenylsulfate,Xenobiotics,Benzoate Metabolism,36099,LC/MS Neg,100001756,3580,201.0227,123-07-9,,,C13637,,1351335,362288,806375,281921,7302717,332587,533885,12791467,656219,600858,1178505,457068,186466,239046,243062,238599,465461,3400278,3111444,247685,731582,361643,562067,1916089,2663320,8809573,385866,891851,1138029,622698,73595,738377,244716,2062479,166764,688863,12563992,80175,,14698339,571580,266475,4000344,293111,739694,4838847,1644244,19046272,4005948,1157603,2339182,1107106,605461,311878,456666,39475,1361131,1203866,557106,170716,559166,786144,83107,661208,1270269,2087103,215779,30233000,10217966,237501,693143,219599,1069313,118498792,368614,38595200,186116,153427,589571,2490264,896350,1591505,501966,122235,589082,172548,296930,700224,872250,1420044,934962,94122,271693,2513069,474513,970326,1181934,1089899,717126,490951,190922,1108799,3515589,1127373,832361,469581,3338103,3909917,1036470,2379922,288163,2552180,1183682,992354,141815,788821,55607,3743721,19089552,5952203,4450142,1364426,5077328,364259,5723296,4548770,1015347,718193,2540757,456586,1068426
412,4-guanidinobutanoate,Amino Acid,Guanidino and Acetamido Metabolism,15681,LC/MS Pos Early,100000096,2320,146.09241,463-003;463-00-3,500,486,C01035,HMDB03464,1776203,1531641,847950,1199910,2585963,1635445,2906367,3296568,1118546,1505499,393084,1217583,439974,150569,1102468,1183134,1454775,2258519,2002018,1055087,1743825,1535299,1554111,1104695,1148329,3477050,871637,994035,690724,1208233,536622,626938,,2280113,774872,2713600,1753688,1002466,1405406,815189,2276338,656688,2032160,1239644,985553,1386689,1534249,866581,765859,1291297,1782459,1319089,1955031,1286533,2767594,772983,1795841,1902137,1415865,1819146,1866904,1322593,1833285,1876526,1630906,3207747,2184446,1803294,2485260,1164500,1393853,1661834,2082629,2245992,1770219,1877092,724417,563249,1510626,1241930,1587595,2024358,1609054,1519405,1878805,1663763,2157490,4453888,4798241,4920916,3807846,1366947,1965672,1674988,1658821,1551799,1732001,1987362,1362251,1577697,998725,1649551,2050247,1158782,4012145,4020065,3398081,3199066,1580127,1587276,1479477,2814108,1920871,2254407,1165409,1169700,5350791,3134081,1623184,1735875,1988745,1877680,1818258,2560175,1475656,1665844,2319504,1346523,3130676,1897838,1459441
3860,4-hydroxychlorothalonil,Xenobiotics,Chemical,48441,LC/MS Neg,100006082,4427,244.90817,28343-61-5,34217,31530,,,4050093,3303368,3047383,4139997,4432120,3510437,2203269,2868430,3514610,4270867,2305094,4103249,4549274,3420341,7227926,6859859,5336313,12737468,10982723,8086101,7079458,8467654,7615250,9646067,7136788,5323393,3663498,2049775,2146694,2770370,2876013,2305993,2447857,6364212,4297896,1794511,3986172,2554236,2495966,2517601,4324628,3914256,2733893,3150440,4155074,4453001,3622262,4640463,3712744,3188476,5420329,8996454,4882209,6021993,2089397,2001033,1264645,1239426,5494637,4157259,3608502,6310836,2861724,2302946,3133492,5085168,4258321,6456892,5603891,5590220,4730633,5633287,5322499,6846388,2181294,6102214,2176713,2413467,4730851,5833102,5919010,11427521,7345951,6244860,5971067,6523548,8576634,4804525,6341247,5391520,4847151,2783468,2807754,3566240,3092213,3936261,4346667,3874665,3807039,4457132,6306110,6095330,3589419,4009862,7235640,8583206,9592986,9783458,1745079,1437158,2461006,2395562,2084459,2755863,4032106,3388249,3056181,8180038,8559520,2994338,3527226,4618855,4864606,5937628,6064583,2995209,3253393,3071355,2905476,3256308,4441378
3508,4-hydroxycoumarin,Xenobiotics,Drug,37445,LC/MS Neg,100002049,2470,161.02441,1076-38-6,54682930,10254753,C20414,,76185,29652,49416,93771,30738,28148,187708,152439,,86231,57300,,,,513410,45570,1056987,135360,,,59650,113161,,,72555,76097,,31816,61669,,83504,101551,,,,30654,62407,37141,,73557,,,,,,,40794,283280,,27912,,29453,117200,,249164,49344,116449,98969,,,386086,583617,27656,,,,,,27981,,,40656,70926,120527,42264,76535,,71892,42361,622184,1075584,79392,41850,,116253,,44062,221175,95076,222252,145405,,131118,,194664,,,232461,,53423,,187396,142399,168913,80938,79905,157220,117117,240512,32032,119761,383952,152812,278719,,,32825,163016,67011,33213,1124812,,,,43739,,,123499,170438,,84198
2925,4-hydroxyhippurate,Xenobiotics,Benzoate Metabolism,35527,LC/MS Neg,100001423,1475,194.04588,2482-25-9,151012,133104,,HMDB13678,932600,692365,650648,449441,699836,711004,594789,1030560,2535469,297640,518603,395071,255671,217175,2021877,1210893,1088530,816137,497487,1045963,1318152,710264,375490,1230484,373858,310527,257022,326904,446399,285264,375862,355798,271733,351588,201536,485414,559737,2796580,2025414,260751,186394,327228,389793,143482,269159,260445,268224,536855,2686297,630817,2519810,147025,507393,241120,171250,193802,569721,2254324,525653,795147,460225,573585,548985,509465,1123136,787631,1118140,925164,1938443,1487789,889768,943727,661643,490018,714929,407298,468388,952711,307483,377174,283355,735529,181921,713144,2083782,980887,638103,704246,447333,767280,446188,245032,260712,739570,2183127,2875695,1914429,1311061,515700,1160157,523121,941854,207464,189968,697034,411051,433465,1271346,1079662,806517,383919,1507643,1232351,915774,381915,277226,300440,634298,395960,1294198,969730,431378,792694,766007,406021,914690,2822688,2581048,803360,2422729,1612393
118,4-hydroxyphenylacetate,Amino Acid,Phenylalanine and Tyrosine Metabolism,541,LC/MS Neg,144,1361.1,151.04007,156-38-7,127,3881560,C00642,HMDB00020,271175,242578,126915,96731,117272,434332,407323,692720,45266,,102083,149163,119187,121527,100001,,95012,101601,149843,130732,323157,80853,207290,149317,203377,44678,75175,65830,89265,260830,121175,492257,275718,,54584,,117353,88391,86935,,83907,354913,361309,111877,,158378,72305,311762,83301,85343,125725,101511,81043,,,160173,190459,661983,370519,742342,,132976,409421,433798,756235,426539,95710,645890,98070,411661,311206,115139,215749,222604,382827,106193,477425,265257,299785,129041,111744,119719,180029,131132,98344,216290,147519,143258,133602,132913,178677,134691,57369,,162412,188231,147340,378536,212797,136653,165110,222238,,157668,173955,109404,119747,144863,115844,95281,100092,215111,68368,126983,,,81891,302495,103810,148602,182455,,144013,133653,155429,116397,95793,230146,380850,261620,542308
133,4-hydroxyphenylacetatoylcarnitine,Amino Acid,Phenylalanine and Tyrosine Metabolism,52932,LC/MS Pos Early,100006619,2730,296.14925,,,,,,520665,281946,,,,304144,419571,431673,53935,,,112849,,79297,,,,95566,,70466,352898,,,,,,,,,130375,,414506,93493,92092,,112045,,,,,98350,333274,239031,121023,,,,181867,,,,,,,,124488,119549,144100,400693,678599,,,484532,242745,835057,451869,,778239,,285995,296191,87413,,173009,369899,,257626,199416,321159,52488,,86616,,61306,,72782,104977,209351,167358,240306,220324,,,,104442,68827,217586,260326,118882,,64669,114294,62260,32373,244758,86167,117468,296790,,,,120138,70437,,,,56046,536113,112160,239020,512105,361214,481914,,67737,,65375,92277,510405,412602,685245
132,4-hydroxyphenylpyruvate,Amino Acid,Phenylalanine and Tyrosine Metabolism,1669,LC/MS Neg,1141,1690.1,179.03498,156-39-8,979,954,C01179,HMDB00707,616583,293821,360233,455467,557888,762439,395335,419074,484590,371183,372848,394723,402006,364390,253798,559690,439450,497390,453047,392948,473043,500260,309495,262729,740218,436043,265076,548542,479300,729120,475979,455763,675459,625935,436287,615096,506085,434171,437485,414808,655974,320191,220166,497343,496834,309276,373556,694213,423194,484462,499228,720198,220540,312013,807727,631139,694578,674656,670889,409112,251320,453228,492834,817253,352610,2076999,532016,522207,490366,471538,367093,671795,936304,692961,217104,485880,172793,280224,382455,366538,349609,451494,336393,667759,573700,417335,966621,626012,541916,353565,458441,329545,303264,398431,1013142,1030967,1275590,1082371,859883,495020,511584,815790,822684,1109982,706170,391911,545115,486732,786137,559662,553822,582235,879835,773700,528619,699259,810545,804052,616594,712741,825885,602948,924015,755732,507987,503120,407816,814790,912314,755203,784721
77,4-imidazoleacetate,Amino Acid,Histidine Metabolism,32349,LC/MS Pos Early,100001207,2055,127.05021,645-65-8,96215,86856,C02835,HMDB02024,380036,271926,292602,214593,,,291372,,1370778,408639,165043,,419873,769984,821017,212480,,1175976,468526,711248,,644426,463776,253521,835902,577466,539439,492245,750918,755309,829839,990239,,,862560,,302531,331356,314549,610675,219554,435022,561594,456721,,773218,415929,591072,,,,866138,670201,,204721,229393,,223171,,,,,767076,263434,852339,885551,,,,569450,,495766,1109053,522841,257699,1110709,304253,,452246,,1076215,,266769,356210,787312,464911,684692,,918115,,,353911,,208998,,,,,244797,410409,499906,320002,415023,,1322230,219130,893044,795342,1002987,988138,294333,306972,,,,,,,,831705,442631,,557718,688565,720552,199261,,681826,699754,287884,798073
268,4-methyl-2-oxopentanoate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",22116,LC/MS Neg,100000551,2170,129.05571,816-66-0,70,69,C00233,HMDB00695,28787944,21807204,41657104,43288552,54216676,35549896,49250560,47035656,34819020,32797006,56166784,32154872,29212472,28914360,45411808,36232508,45359712,47009104,29754594,30996888,31964784,30591656,21012664,33216320,29967482,33699504,25347426,38918280,39734952,39907312,32338300,42622252,39100252,60442796,38338608,77652144,75773624,30109324,24427440,26277984,61169732,25219138,38170180,38787536,53599744,48719216,24858456,42593972,64196544,42742624,39223768,66434768,27739104,55657144,50757244,24627570,48986536,56677556,77818648,34579968,42869984,39280568,52693440,27041752,35357924,100369712,41059196,51798076,32422542,37686448,33670424,39675424,36300460,44684768,32096772,36814768,34707512,32041836,26500320,51567976,46459964,44560956,42535120,54370604,45604896,59645088,45770320,65576496,60409216,67871016,79845216,36304136,48150768,43762916,58894628,55644820,54339580,62092428,37027992,40216252,45146480,56896188,70475200,87487664,96020920,78844160,75274576,71774416,33503736,21030588,54540800,46471524,49529072,47884792,70789792,93271312,74291216,60848544,58825584,53201400,56621160,53774904,57713972,67204224,48854656,50275496,52107240,59799176,48933180,50623524,44034744
2953,4-methylcatechol sulfate,Xenobiotics,Benzoate Metabolism,46146,LC/MS Neg,100004111,2665,203.00196,,,,,,6720676,7992315,12061698,12973732,20104616,29390660,14855176,20496552,12532363,15787099,9578385,627557,6201358,14642583,31278864,10654432,17466314,37191440,13683582,14493987,26577190,3546208,15321639,21905994,11186193,42429596,4484315,7756904,10613136,3490260,16648591,19659166,10427171,5852579,10044119,25011244,32864036,2183739,3589693,4149454,2600125,16538872,20998896,5254622,3448058,20932882,13753451,24741148,30704112,19646448,14731464,1530511,4356389,5959146,3104924,8675093,7197225,4893101,119097,3949036,9917737,14012166,22070996,12336699,16427840,13354363,25908444,18515160,36763840,2252433,3468895,16653428,15472454,11658426,3346339,10583392,1065163,1243297,5233462,8105894,10455382,6198072,5872326,1211994,19323456,2671923,28475698,12314584,10535533,8657861,14499910,8836047,12138119,2722902,6202184,30543768,43238580,34710516,11279456,8170095,8034075,14033919,29373754,8059852,3760407,8253485,4426758,9699810,6750652,5330251,6307192,22081404,19826758,12848699,482645,305402,426494,25863538,14065456,33259874,42176664,12660240,35136008,4846528,10467209,1802638,2106839,1947864,35018280,16102402,14166829
2964,4-vinylphenol sulfate,Xenobiotics,Benzoate Metabolism,36098,LC/MS Neg,100001755,3320,199.00705,2628-17-3,6426766,4932200,C05627,HMDB04072,45673412,491849,1852218,3230531,3785316,1264431,6004810,2002613,2300074,1098696,7506524,564644,268990,2690107,1180363,698927,11763741,33254738,182780,881569,2116839,841082,2770732,6506103,2845457,14504948,3975736,3613199,9925893,412588,150657,13255358,231913,1428819,715525,1665789,593357,1801429,958857,2706445,10660448,915888,29041132,1598180,776809,930507,3760072,13733903,164188,,11528601,8479754,1949239,409452,2391676,155079,10119775,6252795,11849614,3914631,8219134,6648477,1060708,3221841,3550758,2834265,593867,21897472,4006205,731021,6947743,1040928,1581164,6503027,3692115,2519680,982107,1042155,971320,1814397,1993164,12288290,15091213,274546,2984900,5266524,8411751,2414265,19672164,3762497,1764582,1303852,6189874,3043573,5175290,6416077,12959143,6420327,1107984,13155724,2554899,20421776,22831200,13818328,27297094,7076724,42630484,20779714,2906527,1218149,4254037,3763861,15937106,2077321,2616690,1852517,289206,3398475,4586763,8205521,7998700,4997769,6435080,9925160,3060256,18549956,5712982,3896922,93857680,13167200,16383581
2804,"5,6-dihydrothymine",Nucleotide,"Pyrimidine Metabolism, Thymine containing",1418,LC/MS Neg,158,1637.8,127.0513,696-04-8,93556,84456,C00906,HMDB00079,83378,87545,76322,80374,94327,111867,117732,103390,82058,112998,66704,94123,127615,93067,90119,145093,137981,113249,153781,110462,131553,123866,113644,112003,145496,85213,70139,96163,93492,163426,118244,110392,197488,44218,86017,102464,62340,124188,100957,100457,127755,78965,120678,79260,123725,194033,116392,117799,168337,169435,153739,207399,119674,78713,137430,168218,115102,146868,171588,175979,149923,193338,94673,111499,108669,139941,187497,135969,81315,166707,176843,152507,107633,112131,88692,108334,80836,71691,104153,179255,116417,128866,87550,82772,129139,112498,152716,158154,120874,145273,139204,89790,73782,108781,93432,109211,94388,153019,102824,190986,105157,109391,91130,70560,157854,105087,136785,111021,99934,121912,106554,145268,73958,122200,57320,128392,104886,162585,164280,131006,151075,95612,114730,122774,131257,87329,153325,113725,147715,100860,51281
2996,5-acetylamino-6-amino-3-methyluracil,Xenobiotics,Xanthine Metabolism,34424,LC/MS Polar,100001403,1710,197.06801,19893-78-8,88299,79659,C16366,HMDB04400,5965200,899295,2573386,5377723,883715,363799,484165,2578258,5887038,188711,9572974,4324570,1417779,1714293,1807664,,1363238,10919266,335991,,4627992,1897562,3039608,4241485,9614605,8281327,6045700,9529689,11156616,127759,,1307843,1042333,2574202,,,124243,,,88673,114924,2036940,4616518,3506990,4961988,744097,11393239,19890914,565200,1377512,3283169,1956655,2804162,,6248045,2005565,3101213,3199568,2609482,4069557,13842360,19459172,8247174,3649785,3729414,1037382,319774,3231646,4313212,4011553,3847826,3921037,20796590,9738122,,24814676,15871744,305309,2303739,24524238,13838803,42197512,6873335,6289312,5552783,12429584,4996804,2901040,4904243,1282287,3116801,2642279,621448,954049,2156362,2976875,7810917,800752,548175,240632,229800,440236,9760542,8837728,6770479,4171916,5064886,4336956,997870,428463,6862409,8531579,7292054,7873730,123592,471280,408494,3759882,8526583,940299,11426030,501988,3405981,4825163,10190307,2467868,6448949,4490016,9853811,7470604,5073211
2997,5-acetylamino-6-formylamino-3-methyluracil,Xenobiotics,Xanthine Metabolism,34401,LC/MS Polar,100001402,1424,225.06292,85438-96-6,108214,97287,C16365,HMDB11105,401173,,178259,322266,,,,,339239,,696521,,282887,,262151,300226,,433633,,,172712,427896,672690,722329,1535689,1258125,919030,1744992,1721137,,,293566,,,,,,,,,,,242580,328193,777246,269762,1827728,2916207,298040,,400362,414147,565636,,381818,205430,293371,184092,235444,,919892,1314894,1533991,625799,441529,,,,306604,399656,190547,374843,2771557,989285,,3292697,2014101,,434201,3300324,1472183,5011267,496831,460204,556213,714110,466745,260052,404399,230155,352604,413550,,,,376712,499670,,,,,,794411,951918,643923,570499,506651,481247,121176,,598863,701940,871949,669129,,,195056,296314,453067,,1395982,326798,270263,359555,888575,,460727,571055,1444217,880742,552306
215,5-bromotryptophan,Amino Acid,Phenylalanine and Tyrosine Metabolism,53242,LC/MS Neg,100009338,3525,280.99311,,96735,87339,,,154117,151742,165897,165347,217893,216703,266089,154144,183411,417090,277615,185333,179018,219397,116974,233994,221850,172928,147032,178493,185395,86753,115535,66381,32572,209298,232692,218206,318354,81075,195930,154661,152438,292951,258002,337780,261175,201228,308420,237253,185379,224874,230836,280028,232505,349063,203168,262711,222021,244729,156089,236995,211063,231107,201649,190327,216201,198794,379689,501112,329059,284731,71004,124589,72064,237981,288817,289828,299357,135518,135960,169569,135098,160456,154746,124538,220745,122041,155553,203594,233873,259896,191203,214802,310320,279327,280115,232516,321320,221229,245715,138841,148808,132896,192311,274783,279158,199998,237377,236773,223637,203098,92523,86397,221580,293273,226449,235109,156078,113956,180624,151767,112528,147924,208577,236885,162978,341110,289091,188111,217137,290970,238681,138389,216344,354395,236527,172983,202300,208095,103063
1059,5-dodecenoate (12:1n7),Lipid,Medium Chain Fatty Acid,33968,LC/MS Neg,100001232,5224,197.1547,2430-94-6,5312378,4471803,,HMDB00529,3662822,2862419,3441727,2513738,2941257,2681039,3055675,4331299,1199687,1877476,1975732,3643957,3711896,4075153,3663476,4224801,3546044,7097886,7787050,3027582,7291323,4384823,3895354,8485112,6447800,5366554,2886579,3582592,2290486,3152603,2949808,3067280,5868296,3626979,2510833,3813390,3778625,3970832,3829177,3023992,3758950,1560725,2426514,5827223,6201012,9304225,6599251,7240109,5016272,3400149,5322108,3382449,6501375,12982754,4424667,7064333,4853827,5598641,1798412,1523868,1922567,1883894,3794558,3601444,4403862,2472556,2827143,1918948,3588053,2620136,1913601,2194343,4655133,4510585,2867350,4659854,2825628,4228982,3589829,4570492,3173404,3812337,3734938,3673259,4791293,5586288,7529341,2931464,3038020,4081612,4716392,3884556,3766369,4467350,4144948,2862580,3829261,2940513,1535161,2143400,1468685,1251267,3755616,4262228,4621445,5212772,4121049,2205417,2371665,4341642,2290938,1834254,1941866,2202087,3029753,3426987,2028824,2419858,3497896,3348009,2624068,12984006,4883183,4653295,3513652,2463463,2938069,2716559,1336935,2222187,3755602
242,5-hydroxyindoleacetate,Amino Acid,Tryptophan Metabolism,437,LC/MS Pos Early,71,1893,192.06552,54-16-0,1826,1760,C05635,HMDB00763,378334,399592,381462,572578,411295,660848,528005,407304,297402,417801,452733,157682,134404,133104,335221,596169,476368,383691,267542,363304,362035,146638,133267,134640,127392,172364,280077,204209,251786,350512,286042,293624,267896,477722,430884,416824,597087,172848,260525,341418,130059,164508,206637,254073,185069,182953,189226,243970,410105,269427,329336,206663,162493,184202,272711,271979,397940,404108,323348,535432,499643,363852,321275,417144,478303,454631,343826,338589,282137,409257,214386,284210,486849,468944,296970,411266,320180,175507,178109,248234,224465,314590,323241,290379,294968,298125,387313,670070,864347,642095,756367,125007,166071,92769,298001,247291,278183,237540,298298,365429,265768,304119,179456,221029,427681,341823,502046,495858,485909,498249,377096,384683,274977,387720,167806,336665,194788,355821,419000,345378,290918,288049,362974,171237,207747,187595,139248,251105,326996,422785,494064
85,5-hydroxylysine,Amino Acid,Lysine Metabolism,15685,LC/MS Pos Early,100000054,2790,163.10772,13204-98-3,1029,1002,C16741,HMDB00450,477724,489019,483949,395253,729798,660278,778431,436663,521270,632444,611327,754571,654782,630371,980188,977855,898280,444043,497259,518823,594619,457756,511288,622733,491440,857101,852575,828975,818158,861726,515918,628870,606446,683465,649350,563501,545379,574671,488990,584927,484225,560275,425908,243217,695143,983485,746865,695068,606503,692497,437437,483940,680510,629832,639942,669240,675342,586305,605225,768077,635412,519835,915374,1229058,962154,810621,889011,555017,460584,548973,615369,862030,508006,628085,285045,478228,367275,352703,252189,527882,667868,656042,796796,721967,640630,676962,697845,688533,604736,625638,436218,401413,267067,304171,938362,695287,738269,674565,541542,398218,497800,456837,534921,394735,750087,433080,636995,612781,473763,392453,441811,394626,713068,366915,619827,563896,475277,522012,565649,859935,923295,927971,1036801,747687,624436,436433,569582,637792,666219,565218,499059
403,5-methylthioadenosine (MTA),Amino Acid,Polyamine Metabolism,1419,LC/MS Pos Early,212,2752,298.09684,2457-80-9,439176,388321,C00170,HMDB01173,799557,634715,783860,697227,1318686,961018,1079133,749178,656108,644901,703372,1169178,705331,820720,1466635,1175901,1201453,735666,603731,644978,837156,896187,731753,328162,711326,1030842,464749,721015,1105967,900519,753922,739400,560569,1020821,726289,825267,520691,512142,430673,497842,641398,777297,480787,689107,705531,863645,600798,575977,867262,230324,794025,761013,517895,699639,770546,794843,942378,936686,1160518,875624,528980,829723,868005,1073887,1373287,2186646,726723,812329,860118,1133909,632429,1129517,967151,1035796,610390,935369,298109,406730,506928,847232,516871,522062,891846,917942,795116,380359,944063,1114004,836951,679878,1127487,538003,439238,465102,1252728,1055491,1034134,1070147,917332,457819,829531,720765,1266131,1353381,1155292,699212,993433,977549,1105696,609497,562040,583013,900076,855250,711360,1239048,936744,1934589,1635729,1449924,1489141,1789149,1496540,937050,959120,961744,938600,997406,1222063,1385376,969935
2762,5-methyluridine (ribothymidine),Nucleotide,"Pyrimidine Metabolism, Uracil containing",35136,LC/MS Neg,100001446,1778.1,257.07791,1463-10-1,445408,393058,,HMDB00884,700859,671106,691209,663834,558045,593063,683695,717356,596482,665232,705470,417642,498903,504648,531278,711494,769137,663504,628158,721069,666345,560942,485016,595552,441985,457791,517877,601966,579221,655873,646729,644958,590737,610633,607157,733362,678909,415419,452376,391728,507855,466132,645949,488044,541565,690838,561830,724421,549556,546560,523233,975385,939547,905202,744496,654101,797246,628386,653314,697581,709586,729328,617752,573439,450985,543584,524288,629619,606801,499335,553848,612951,688251,855910,600343,754985,613764,466088,593324,650968,678687,693747,571225,535318,555695,699421,608176,792039,740542,716205,785845,513105,471628,579806,561836,670133,715954,658785,489440,607122,686206,610298,432308,578777,720527,660296,642286,647320,714352,585465,486728,673403,371975,634908,622355,678340,650721,684617,689456,768471,782044,687734,741552,610160,673468,578376,671930,635441,532966,453878,203534
422,5-oxoproline,Amino Acid,Glutathione Metabolism,1494,LC/MS Neg,1021,738.5,128.03531,98-79-3,7405,7127,C01879,HMDB00267,13562491,14639248,13640790,14327787,14227216,15220995,18269524,20659308,8777416,13496468,13088812,14227289,11688641,10695958,14098627,15739187,14942765,20063180,18495214,16653677,16191051,13070225,14517897,16783712,14908263,14560446,20147256,16229924,15388324,9617538,7966676,10171063,14492262,15547597,12295507,18468404,16646688,12241830,12909143,11538979,11408286,14472162,18957416,14952370,15849410,18680546,16289478,16222540,16861048,22197408,12317494,14984594,24005800,15354351,13521148,15872718,15049416,14155611,15487960,19960166,21379636,19844318,22834482,15965607,13762389,16335598,18398344,13221496,15436162,13297514,14845984,11929134,16321452,19982708,14805662,19711272,16216946,13275269,14698247,15745136,19180324,19072384,17057344,10954356,17064884,24312608,15457353,15418523,15275876,16793148,15202248,9754582,10888878,10567038,15313537,18898018,19915768,20747626,9741187,16075653,10389303,9260889,12980532,12734008,19482484,20097172,18045260,17102160,12800503,13316981,16851964,16044532,13070792,17574322,13931873,14914771,13019730,19375852,20404072,13727009,15942359,18072848,13473929,11282726,14307201,9822391,13922071,12347713,11787514,12202136,10580082
2050,"5alpha-androstan-3alpha, 17beta-diol-17-glucosiduronate",Lipid,Steroid,47132,LC/MS Neg,100005396,4930,467.26504,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,90181,38267,58839,79175,,,,,,,,,,,24157,,,35709,91519,,44302,42293,,,,39074,,32602,58998,,,,,,,,,,,,,,,,,,,65101,39936,55317,72971,,,,,,,,265994,66403,56449,,,,,16713,,,,,87332,30544,29854,,,,,26728,50173,,,,,,,29817,51429,33921,46928,73138,
2018,"5alpha-androstan-3alpha,17alpha-diol disulfate",Lipid,Steroid,37182,LC/MS Neg,100002007,4547,225.06965,,,,,,,,,,,,,,35136,74713,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,30288,,,,,,92212,107932,129444,,,,,,,,,,,,29107,41430,,,,,,,,,,,,,,,,,,,,,92622,106987,84052,80882,,,,,,,,,,,,,,,,,,,,,,,,,,,51898,28138,,,,,,,,,,,,
2012,"5alpha-androstan-3alpha,17alpha-diol monosulfate",Lipid,Steroid,37183,LC/MS Neg,100002008,5208,371.18976,,,,,,30473,,,,286064,158402,171683,147774,207104,338718,420774,157144,58485,91619,,,,,52500,49704,41461,,,,,37275,,,,,,,,,,,,29892,,,77001,44525,,56628,,,,,,,,223611,164119,64378,61199,48866,,110942,173344,236793,105371,143953,,,,,,35041,28289,,,,86420,104984,,103604,,,,61444,71506,46782,43749,24158,,,,104401,179414,161600,310627,,,,,,,,,,,,55002,44787,,,53568,,28107,,,,,,,,,118392,108031,,,,,,,,54990,28106,41491,93008,58989
2020,"5alpha-androstan-3alpha,17beta-diol disulfate",Lipid,Steroid,37184,LC/MS Neg,100002017,4275,225.06965,,,,,,,,,,257681,123737,338539,259179,289214,514248,387367,,,,,,,,,,,,,,,,,,,,,,,,,,,41468,52612,,255762,188143,188873,309831,,,,,226774,,,874631,1010526,1956717,123671,124852,267133,82760,260954,487956,275445,346403,122771,,,337251,534872,357691,434900,,,,,105912,,,62514,195370,,,,,,,,,,523748,538160,594199,556112,,,,,,,,,,,,92328,286342,64205,70561,100376,106493,,,235491,387685,48681,369879,71876,91767,99757,332000,338350,,,,,,,,,,,152735,
2011,"5alpha-androstan-3alpha,17beta-diol monosulfate (1)",Lipid,Steroid,37186,LC/MS Neg,100002018,4925,371.18976,,,,,,209296,126893,215714,146479,1509301,795806,1054061,951173,1631204,1906413,1745232,1248273,324630,319472,,,,159492,163837,103249,122035,,,,,280797,105985,143379,105868,186133,25035,49603,30673,164202,54830,65729,61404,220740,39446,136320,611375,336723,301320,497640,338998,151726,20964,37619,353987,221676,82440,1673552,763661,639560,216427,211695,204379,428439,1004212,789240,287877,459387,227230,118168,54350,201584,146183,235083,270682,130216,76103,98454,321013,349938,231916,173154,180532,197821,170350,231703,230616,188805,339950,428466,158939,236916,349605,1141799,1396835,1409618,2202822,246725,149170,151077,62008,,64581,38567,564433,471077,296556,236994,465470,431413,288734,317330,371048,336438,197529,92215,154776,116851,151821,173107,,42415,97531,836192,649098,104236,49379,141802,35218,93829,68689,259182,307873,237042,494415,603723,544326
2051,"5alpha-androstan-3alpha,17beta-diol monosulfate (2)",Lipid,Steroid,37185,LC/MS Neg,100006005,5080,371.18976,,,,,,206723,,212355,196245,306194,57474,563993,574262,131795,180594,273200,,,,,,,,,,,,,,,,,,53746,,,,,,,,,190229,88502,79977,448653,142308,126019,294521,,,,,323892,75407,61741,1019079,834129,860288,200141,316060,509026,536604,1598122,1603532,1754280,1668088,162750,,,826886,944397,1148843,998419,,,,,,,,,,,,,,,,,,,744007,770811,870451,979517,,,,87860,,,,221590,170188,93344,94092,,149205,472496,468342,555449,562152,88140,,2142258,1552051,1522230,1964161,129396,182333,279386,519015,702321,,,,,183284,267446,378054,645503,461102,255387,568613,503645
2019,"5alpha-androstan-3beta,17alpha-diol disulfate",Lipid,Steroid,37187,LC/MS Neg,100002021,4215,225.06965,,,,,,,,,71092,833911,540573,180630,275052,986294,1711693,1601130,323382,175441,,,,,596525,523458,300098,355404,,,,,,,,,,,,,57359,,,74586,,,,298949,512795,169159,168313,,124989,,,,,,961371,785991,245286,656443,438610,266336,88745,435486,813711,461708,528315,,,,51904,,,57490,,,,789934,1212982,,691642,61553,,,,,,,156174,,,86451,479635,682178,502494,1246157,82928,,,,,,,,,,,63290,154332,109453,177583,145347,159431,153234,,,,,,,,,636814,594765,,,,,,,,,,151407,221249,
2021,"5alpha-androstan-3beta,17beta-diol disulfate",Lipid,Steroid,37190,LC/MS Neg,100001987,3880,225.06965,571-20-0,242332,,C12525,HMDB00493,1432710,1224347,2196733,1167882,7337885,5074984,7128245,8917715,14474122,22693064,16301923,5096043,2495976,1031644,67215,328029,156400,1707032,3532358,1158228,1150951,642830,323624,256570,343360,1250892,931255,1337776,1588811,1702637,2496981,730412,309984,1354258,699757,1038138,1615684,1625395,789998,1191515,7619382,6405681,4060148,5976415,2754236,3263317,221721,511853,3822775,2264609,875800,19051312,27781404,65896456,6411429,3909016,5730811,1836784,8914405,9758552,4202401,5496424,2127593,889372,574471,3566732,4812431,2361903,3563796,655412,264984,378908,3060936,5203611,1824568,1442050,1462558,2758018,1520987,1165563,1241992,1251668,1213840,4358886,1444248,2050232,3485387,11745044,14399802,15570117,18053696,1192742,952523,928283,524144,308972,456869,533204,1714896,6056161,1329245,976877,6273847,7423300,2808749,2806842,3073112,2479415,1498610,905092,1467299,2414373,860834,2051560,1471044,1770534,2408022,11077009,8155352,675050,323390,575581,251009,1371685,1193445,2128723,2138721,1490662,3178039,3127631,4291591
2010,"5alpha-androstan-3beta,17beta-diol monosulfate (1)",Lipid,Steroid,37191,LC/MS Neg,100002023,4635,371.18976,,,,,,,,,,20099,,,32600,,46709,32436,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,17497,46610,,,,,67071,62796,30253,35285,,,,,,,,,,,,,,,,,,,,,,,,,,,,31267,,,,,,,,,,,,,,,,,,,,,21386,,25134,26322,,,,,,,,,,,,,,,,,
2014,"5alpha-androstan-3beta,17beta-diol monosulfate (2)",Lipid,Steroid,37192,LC/MS Neg,100002024,4685,371.18976,,,,,,87306,45340,76570,81050,672701,278951,354311,410119,569336,642631,720604,452326,204919,112063,,,,67077,74643,28218,,,,,,137229,29916,51670,30091,63463,26796,,,60636,,,,108405,,53761,362677,223155,114825,185446,101060,39159,,,96369,69397,,628362,418523,503258,103353,110675,107044,155214,487970,376176,170867,269335,87412,32107,,85566,30326,97162,93431,43765,,,118615,132727,74299,66640,63786,65008,49858,78625,87719,79577,151107,171483,44055,86059,142949,712668,673855,769085,1071429,79651,65302,64790,,,,,237005,404879,116214,93203,148160,203334,142344,200188,198966,161099,96811,40753,119414,44587,109101,96481,,,,423376,338824,39879,,65646,,45160,,136747,163042,96427,261074,335572,469902
1968,"5alpha-pregnan-3(alpha or beta),20beta-diol disulfate",Lipid,Steroid,46172,LC/MS Neg,100002015,4310,239.0853,,5127902,4302261,,,,,,,,,68918,,,,68227,,1180697,1243000,,,,,,,,,,,,,,,,69414,6196823,2403944,,,,,,,176034,122571,226811,158700,421968,297714,,246509,,1069494,1433863,,314704,99158,96927,256738,,91979,146143,96871,,,,,,119657,198876,,147120,,,355325,,,,,57254,,146753,195653,,,,,,,99612,32208,,,,,,,,,,,,,,,,,,,,,,,65579,,,,,,,108516,,95915,127237,,,,,,,,,,,,
1967,"5alpha-pregnan-3beta,20alpha-diol disulfate",Lipid,Steroid,37198,LC/MS Neg,100001988,3962,239.0853,,,,,,,,914182,1213891,1751240,703743,582268,473512,527041,1944768,2446770,558732,12469223,11579494,,,,834510,,,,,,,,,,,,1290391,21500996,19668228,,,,,145096,,2512618,2237853,1598074,2536966,2312027,1605575,,1172035,576381,10450906,11066387,1061316,4166806,1247787,1398356,,453558,889071,953187,,309740,1594558,,593676,,,764647,,,164569,,5251200,,,,,531901,463194,687418,649842,,200606,765061,,,,439104,,461312,771941,845266,924245,1381059,,,,,,,,,,,,,,,,,,565054,,,,,,,1894956,,1530230,1537652,636509,345044,,279417,,,,,,474878,453751,
1964,"5alpha-pregnan-3beta,20alpha-diol monosulfate (2)",Lipid,Steroid,37200,LC/MS Neg,100002014,5060,399.22106,,,,,,240904,67209,511335,415542,650421,191997,170787,194610,157113,118768,439717,207229,4986004,5776974,,,,333786,102492,111193,107785,,25161,,35447,69344,38481,,62331,135007,2466261,2946141,39049,76951,,104007,,205163,318336,413489,431636,337337,434640,246476,,86158,231703,3438085,2523195,151929,855706,197988,60154,,171652,160299,184526,141989,491006,485641,264743,526647,,87374,150592,56076,34312,62820,,2567808,420270,580180,158606,162094,141413,194720,151334,90881,77561,313214,620657,332247,174751,118103,203508,109916,151531,254985,240654,165006,458382,,41592,,,,,,,65267,59803,,,,141860,190199,247160,132582,231304,176282,58871,,69963,124752,,216874,101344,395985,294876,263656,238823,176303,141500,,78311,92377,92426,104521,287176,229783,147394
1961,"5alpha-pregnan-3beta,20beta-diol monosulfate (1)",Lipid,Steroid,37196,LC/MS Neg,100002009,5180,399.22106,,,,,,141523,105166,280136,228169,212779,96177,207083,144511,155423,74222,243948,150582,2617055,3707363,,,,63761,,83633,49878,93346,61288,106595,136022,72729,23260,73608,60222,198716,3350712,2296659,71145,46816,34928,32821,,227833,242707,351531,315088,165210,388058,345050,100167,287089,155017,2614271,2253374,132385,672372,181752,139759,239945,169813,141405,193742,216497,216304,232619,166818,378918,54779,177436,281321,121889,118370,138609,146003,1186154,242248,252734,117750,96237,214349,125452,214213,212720,156676,222447,265785,237560,112016,175476,231447,163567,207558,174518,171403,236025,209056,34366,,,52625,36964,57001,,43153,58924,57719,42714,,65333,91335,70459,108816,113001,281478,182996,42154,,35849,81305,80164,137452,113594,211904,237648,214488,195081,156144,116891,76967,76225,48746,51217,69998,127057,144153,79382
3877,6-hydroxyindole sulfate,Xenobiotics,Chemical,48698,LC/MS Neg,100006260,2498,212.0023,,,,,,189878,768483,332981,605857,1319897,1991113,1539635,2667668,246514,433870,760443,324473,599926,654439,1832594,943899,1353176,294541,234569,595730,552746,706281,883536,784292,817288,433261,715621,880253,636541,679051,663553,712302,770712,313738,350633,1177298,1839447,571927,456508,307135,439477,898505,1275389,643989,314571,627870,302993,510917,595772,708232,534247,412514,782254,671272,314860,181111,740041,618425,811512,1381430,1585799,1563854,657279,874484,1194227,911138,699749,1587950,1514262,450487,468623,538699,1686991,1537176,1188259,1052209,626747,494243,820380,698860,364958,609863,558828,320879,341131,385057,712445,1189656,627875,1531704,1241466,967997,520988,409738,1105972,902148,614479,649905,1217174,545907,1164870,1393261,1252560,640215,580867,629306,536403,381103,966912,426448,660644,1050320,1445461,1741766,573288,261200,331798,4329197,1702130,2017938,3536733,1256190,2057357,805834,833610,360885,931500,413721,637283,1521775,1176066
107,6-oxopiperidine-2-carboxylic acid,Amino Acid,Lysine Metabolism,43231,LC/MS Neg,100004499,964.5,142.05096,34622-39-4,3014237,2282737,,,433369,311555,306070,235299,390286,384148,233466,350847,167500,264167,212000,463082,320027,317260,350186,288739,427731,205211,292876,321336,243306,279436,186151,242953,331757,502803,507251,406497,377489,676017,632441,431549,531733,509262,455271,600175,327511,395589,340113,478306,397158,289012,239032,233256,345856,307045,187137,230972,473592,373503,241801,371906,111271,245087,366565,397557,428092,545023,376322,223349,307699,346391,575925,406589,590996,479523,308840,309815,199062,342674,366245,485756,439945,423699,325892,383879,264279,253728,277148,339372,489257,373370,421789,261305,275063,223327,230598,398777,583520,416622,735981,491794,399470,322981,624489,353371,350996,472719,388173,290560,382932,370942,536839,403821,311493,384957,324241,316823,279144,273997,673085,1078659,701788,825424,426144,514824,391735,735384,424465,557524,597770,582611,521026,407990,529266,499598,428796,703014,372685,635046,516666
1908,7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca),Lipid,Sterol,36776,LC/MS Neg,100001609,5288.1,429.30103,115538-85-7,3081085,2338765,C17337,HMDB12458,2947825,3233602,2253383,2570882,2888458,3114918,4790012,2782376,2390609,2834465,2842622,2484237,2021728,2580543,2097328,4562422,3511436,3231764,2042245,2219095,2394785,3415398,2572738,3872294,4354293,2539762,2136063,2055330,3859465,4370890,2611090,3935418,4057962,4789692,3089081,3706355,2786542,2981359,3261654,2259181,3366396,1798922,2452291,4515884,3470755,3270383,2585521,3525336,4552095,4427502,5199712,3077140,3695039,4820806,3057558,3312989,3035309,2955697,7495185,3110500,2876022,3100678,3349533,3554324,3128970,6845337,3162075,4706122,3816012,4418737,2558993,3272335,2375817,2916897,2352057,2213768,3171380,2767645,2533365,2628606,4007100,3898894,2753161,7402210,6569419,6183252,6658011,2388243,3029351,3396902,4319927,2747311,3192015,2649900,5125970,3837799,3772386,6466052,3646276,4981549,2860797,5564208,2522916,3061135,4724067,3478741,2901970,3592155,1952174,2121304,3116858,3160880,3120624,3559552,6716660,8187989,4533026,3356485,2430606,2841429,3959801,5571191,3645431,9693226,6386523,3779660,3718248,4346819,1915610,2297584,2411651
2729,7-methylguanine,Nucleotide,"Purine Metabolism, Guanine containing",35114,LC/MS Pos Early,100001456,2175,166.07234,578-76-7,11361,10883,C02242,HMDB00897,4436518,4054454,4180666,4699949,5341027,5000454,7478981,6412027,4385559,4412214,5389594,4678130,4377416,3803715,6016329,6170306,6501483,7825671,6781995,5979003,6138374,6919390,6121415,6532992,8109696,5078700,5562096,4577442,5100410,5372929,5661510,5491463,5631914,4808107,4662800,4964711,6007225,5134637,4996601,3841586,4463564,4142385,5203253,4934170,6233464,7731304,5358494,6514296,6290849,6276540,5059721,5327185,6767217,6784846,6593388,5591053,6095428,5300198,6939757,7749997,7170175,7267611,6538758,6559790,5459188,5725097,7686856,5083816,6218545,6194522,4965956,5839522,7307968,7231582,4160506,6839722,4113373,3915215,4520743,6083379,5807772,6575556,5003808,5016417,6301221,6934048,7394550,7435660,6502366,8257853,6693338,4109246,3795874,3480918,6472884,6267283,7986728,6682480,3953410,4621317,4704538,4974904,5005015,4088455,6758980,5576464,5290601,5160941,7865822,6482221,6087011,6058156,5668081,6818794,5018272,4818790,4291833,5847115,7061935,7586961,8489777,7415475,6907698,5546002,5454942,4688768,5966043,5428496,4524336,4531795,4653263
2988,7-methylurate,Xenobiotics,Xanthine Metabolism,39598,LC/MS Neg,100002241,1138,181.03671,612-37-3,69160,62375,,,3704845,211692,,,530152,1252740,670337,414748,1017464,1094594,1827099,1534777,583735,439702,600859,226289,752401,1688416,2035279,228541,612250,570922,353809,843740,585091,643459,,740865,917765,104391,,439506,186914,301843,152386,347138,548789,307506,60274,111550,308578,665603,2237407,1957731,1781714,1760414,3050072,1747534,1752053,182818,794554,242230,231704,,,633899,982670,431754,730797,2125804,2047503,3629549,654065,879099,1335746,123607,74068,679227,2908457,644666,525716,688446,3901411,5474940,78066,6137529,1067293,649384,1443262,1614278,2682173,4058027,1344328,753297,825453,1366753,1950967,383411,1576986,863070,1420247,511029,562140,452979,297546,3368502,1210484,231362,,945853,103419,1903175,6458120,2627136,384684,787749,830539,388981,529207,247303,713560,1342392,1223342,864479,,112514,251874,547851,1721780,935101,2217908,301490,3794326,834566,1775088,417702,763684,658961,1952957,800254,1033859
2995,7-methylxanthine,Xenobiotics,Xanthine Metabolism,34390,LC/MS Pos Early,100001396,1350,167.05636,552-62-5,68374,61660,C16353,HMDB01991,3926418,533682,251103,493845,475647,1417467,1140082,498715,1376547,2346211,3023283,2533294,547193,866670,951184,390859,1292878,1164840,2992665,199993,400007,597853,387687,962874,759335,383551,368930,558344,977575,,,1096688,247836,349058,195511,377009,896463,363997,161950,104050,505825,837267,2578052,2575629,2420140,4335877,3224527,2223456,3217842,275024,710852,319067,485882,,1217080,738577,2029648,674812,669394,2892511,1802939,3101589,658157,924514,2025412,156296,,797593,3440259,890302,465231,671641,4208408,7831438,142403,6842297,1064775,1446235,2028021,1359524,2503136,3797916,1449772,763561,918385,1256608,2691707,672005,3307464,1774085,3150231,327347,771987,361285,330880,3739610,929305,217098,42529,1100170,,2614158,10765609,4309501,1057533,1874461,1574565,845885,432456,194077,614625,1907855,1637772,820655,57474,137059,244891,674594,1937098,483425,2073276,316344,3749642,680076,1554920,435928,707940,535637,2749728,988361,1096920
1366,"9,10-DiHOME",Lipid,"Fatty Acid, Dihydroxy",38399,LC/MS Neg,179,5180,313.23843,263399-34-4,9966640,8142232,C14828,HMDB04704,,,,187790,,,93722,80311,,242608,,191798,,104763,149556,,76451,146896,86109,,109473,54370,,110259,,61283,,69850,,,,162672,172745,,212770,96444,67801,51743,,,118315,,61061,,13479,,139093,160894,,,164838,137154,119908,454764,80591,69539,,,,103418,122691,,,,189060,144939,,,,,,,141449,76070,64502,104670,67265,,66079,73292,76619,104976,78580,,94264,82185,,106450,208261,89407,,119591,85877,120481,113590,169768,82261,122704,48899,41208,,72396,,104179,134792,44020,117614,90484,119816,78841,144139,,81594,69694,,,57886,78665,80205,89159,,206901,,80647,,,122066,123463,64448,,138143
3286,acesulfame,Xenobiotics,Food Component/Plant,48569,LC/MS Polar,100006203,756,161.98665,55589-62-3,,,,,1732762,45633880,34848340,295776,7920403,2310663,,,356457,5155698,,1506704,,848946,,24448700,12176047,499605,907946,5129751,4831294,8719274,1732742,,5572281,,29469866,4762482,56970452,15378411,920599,7831349,25869620,1181102,26181256,20119968,2623372,,,603934,,433188,9120140,716642,,,,,15514876,15111064,4102150,2169916,4978929,,,3649645,2678869,,4459547,51092784,,12097886,101624040,41328148,11628301,131882360,17856084,27013758,9575777,6014725,2621024,30486024,97182952,20065180,,220441120,,37782332,146012,64665988,194373,31167736,2656908,11199046,6325601,37655128,6825869,,,,,,60497840,58079076,,76983072,,,,,,2272838,63290048,,43767860,,15115792,12926583,646862,2532779,628932,,6373813,66813328,,10105739,,,105937144,,21203440,,31845898,,2576660,154867,,,35344204,61833360,12943425
1313,acetoacetate,Lipid,Ketone Bodies,33963,LC/MS Pos Early,1218,1062,103.03898,578486,96,94,C00164,HMDB00060,2194044,2322682,2098248,601454,6129461,3231874,1399579,2952063,,919447,1137364,1270697,2571725,984720,2571709,474159,1045655,965924,11479223,6482509,1315294,320302,7537199,600537,954957,1549410,3217352,2923610,1632691,582959,13774541,2795028,2034159,5063010,13152839,1331145,4272203,746112,1721195,2584411,1343933,5170473,959133,240023,407143,24266624,2538630,732684,4465117,4358594,1388370,839217,414204,1370537,1200101,6908121,5070093,1223192,577068,2441990,1150536,364924,1271364,767909,870847,373966,3726439,1505356,508563,1524200,2167518,397282,391387,1430883,1006938,622027,1822693,2095056,,3176929,1733563,449677,3465133,2406030,1174946,1271061,1131877,705062,2665513,867870,2329351,600403,753336,1339699,1192929,1097249,462029,407131,537386,1553730,676538,,1852443,4400319,635266,1071232,1693633,1175659,286380,294432,392212,2492960,961844,612635,403106,1534032,1601810,584725,667481,1556101,1080044,2039366,1348215,1316790,1684706,898810,3089719,3430973,679891,1286343,4139819
1282,acetylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),32198,LC/MS Pos Early,100000802,2282,204.12304,5080-50-2,1,5406074,C02571,HMDB00201,546709696,584304832,463475296,399629056,874884032,972702464,783934208,1059204736,235814544,503533472,530487392,513592224,713182528,439575072,623197504,407928800,606222784,1089722880,1292983424,939354048,539935488,355618848,653169408,475336960,448355968,628444864,816961664,585249216,771025216,291006784,568940544,439557408,591619520,876809280,602014848,949522496,408168320,342635872,609424448,318885888,449560896,476754688,333477472,364747552,450478656,694609152,682930368,599756672,635279616,645261888,273252448,390656512,557496256,858473280,349321696,801299968,564497984,355751392,377806912,605183360,484667872,404771840,487767392,457311072,361738720,523597472,846150784,541046848,488458400,332364736,483964960,365089120,771228608,847188096,483253952,1009899904,723080832,546706816,379854752,837799360,784734784,509963840,676012544,548966976,588418816,756460736,487878752,529202272,717114624,554884864,1140455552,435415968,613110848,639788544,614337024,460022432,577267456,474730752,330674496,272821952,303584064,350483360,494893120,765066496,817305152,806493056,826080704,708539968,423089024,508791616,455787776,589860032,528496864,266045120,561735552,535668448,484288832,581456384,583693952,884876672,850701824,1211483392,733432768,405097056,565026176,292187104,414169664,491896960,468004992,543816704,517002304
398,acisoga,Amino Acid,Polyamine Metabolism,43258,LC/MS Pos Early,100004541,1813,185.12846,106692-36-8,129397,114601,,,3686775,6124389,7791464,5032536,1950485,3322469,5632029,4272243,7303715,4583497,11876194,5495975,3148022,4850573,4784785,8189177,11016296,7014265,2806979,4654987,4119314,2579055,2190736,3312374,2710071,2720617,3680107,3040150,3360144,2309532,3494091,4142002,3918668,5939774,7834510,5121358,3987822,2872773,5648443,4987068,3072195,2344646,2289049,2029210,2251769,1054123,5880753,4351716,1891330,1031805,3461816,3234353,1179546,3767634,5594552,3728689,2353121,4731681,5320823,5777012,3915196,2534926,2801862,2906977,3875549,2160170,3675124,2442806,1613452,2881699,3183451,3884771,3941717,5811104,3093751,5749832,4247830,2149135,1626089,2069374,2314889,2231144,3044124,2166765,3424537,1440408,5033190,2770975,4022386,2137720,6328645,2462368,3105928,1967849,2686886,2194634,1782301,1558730,3503266,2511476,1726485,3113435,1500863,2064306,1797054,2652279,3462972,5234545,3392831,5379647,4479701,3442730,2056735,1157911,1350815,2349098,3072260,5443730,3628648,5399030,6635033,7006020,7869942,1791533,1731009,3238717,1657855,2225143,2502955,3502331,3818822
2693,adenosine,Nucleotide,"Purine Metabolism, Adenine containing",555,LC/MS Pos Early,798,2169,268.10404,58-61-7,60961,54923,C00212,HMDB00050,196585,260782,148420,,390741,347397,338514,,540384,,390429,315439,498257,425041,1400620,433244,624624,474734,147407,300675,305830,273199,312189,545019,274712,990797,720304,126447,296684,,1219882,516897,976208,509147,360913,,472494,736849,312015,250535,,255480,151006,327228,285074,160334,240359,195255,405330,541739,,,260407,342334,309609,450566,475292,,607378,390880,568400,807625,569695,482488,147745,,,226728,218263,,,218526,609558,592603,277560,394960,527838,,319850,,537249,401272,646204,550793,250282,646674,384699,649124,607926,930586,821730,96483,243837,,765685,784499,366102,497937,168148,491412,169306,246588,430851,256907,1108095,775289,384978,587085,386150,747993,427028,443102,620292,658684,643538,445229,311451,1207883,467509,638876,660184,907697,429843,162480,346542,507296,430488,363382,338074,,130030
2686,adenosine 5'-monophosphate (AMP),Nucleotide,"Purine Metabolism, Adenine containing",32342,LC/MS Pos Early,209,1013,348.07037,149022-20-8,6083,10239183,C00020,HMDB00045,954269,429534,1004667,1657067,634215,368782,239659,906182,1061265,647956,610258,956196,2262462,644346,3901364,1117997,1969543,2596896,494515,519989,1145251,540380,1060614,2786188,345801,1788906,7362778,1188064,2035766,1294629,2501275,1883115,3229202,1353071,873638,1231228,2114775,1357783,297553,1164041,,744352,2629580,274683,449407,142772,578826,1086005,1451458,2375656,1475473,998177,4506125,1229639,776628,1902972,622464,1556360,1094837,513579,3112839,2507349,2149513,509200,253232,586791,299820,780466,791886,406191,1950997,474008,492871,543149,1108116,570044,3508382,399618,786428,646393,1738548,1535915,2932074,719056,727221,6043274,3040360,1220993,628759,3069997,3430130,839059,1117131,845605,866381,3109100,409372,313106,549476,5185806,456202,104111,1360363,796795,3729787,2700731,1865429,896727,624572,3382885,2039401,1107387,4742480,3811631,2593151,1238695,1309600,1430139,623155,986952,543658,4396141,2244741,495750,1050340,2460253,763048,943136,993468,332138,635208
1186,adipate,Lipid,"Fatty Acid, Dicarboxylate",21134,LC/MS Polar,100000863,3000,145.05063,124-04-9,196,191,C06104,HMDB00448,548474,1950893,465317,732268,2042687,2139119,651981,904515,,175525,,522232,566311,593894,430877,1014428,367535,673280,2209555,1147060,702848,993526,1031252,464788,721397,708478,1113816,789274,686891,158801,740796,317436,1654345,483185,1105600,368026,721622,355568,381294,657282,593909,778947,412935,476766,574852,1382500,718167,420055,352602,542164,270240,328184,461826,816668,550072,1486203,753836,432034,,665120,431867,,646295,566358,537746,480246,527426,288679,467683,404262,1036384,300451,1448553,1009734,261160,1082357,667522,711951,504100,323751,280822,388412,480008,296811,632173,390323,647277,,,,,346771,600550,433167,500166,1002058,502457,324757,469662,647196,261238,517196,716569,238138,282366,281387,203011,390457,330152,416185,500157,579977,499203,391943,372754,337490,200308,848817,390340,529951,1856164,645152,259454,492253,298347,756828,543369,670522,528847,666458,862146
1304,adipoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),52988,LC/MS Pos Early,100006614,2558,290.15982,,,28540385,,,913414,1886490,460602,485441,2803546,2955618,808571,1337915,390247,637338,885340,1588751,1646387,695406,1581301,1372710,993851,1790426,4510929,3223057,1404753,2820109,4221290,825831,976402,1546922,2027752,1356155,1062926,468119,1646643,709764,1074594,1131789,3493342,1156120,802119,280294,804494,402979,722331,1822248,1012244,753691,2016913,2913129,1503432,738599,805475,1134324,536520,1016284,897336,907518,666633,2893248,1341248,547034,991542,3039759,937035,867109,860412,966612,547348,649438,1150138,486892,608900,463411,721403,372446,2001594,2229309,516357,2070137,1379056,802861,577989,1402732,1259023,814101,1689422,1078410,1421842,1325861,1352547,1093196,1568751,1081235,928528,261526,299431,500642,1492152,1277059,1078560,655346,535988,566805,338497,482596,828702,1094726,1099268,965142,504767,640441,783121,679623,1050670,1630153,1092606,857941,793395,1121812,791980,1884407,1285619,845022,3996955,1265857,679701,906434,860963,1274234,2438692,1517645,1392561,1741403,1024967
1111,adrenate (22:4n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32980,LC/MS Neg,100001193,5678,331.26425,2091-25-0,5497181,4445971,C16527,HMDB02226,37792292,42423736,28838568,17555480,33097068,32917376,28546148,29744604,9506518,25919476,48041292,36512040,29585518,32314358,27673100,46906736,33912080,39322520,43873320,37740212,17344500,21386068,29766308,32089438,20355152,72015224,38249368,48047288,27524820,23807672,37080540,40935556,31440198,34511672,28913224,37846112,30687664,19296188,28187830,29037276,50029116,36000912,16617817,23688856,32500350,52761440,51696656,21501332,66535580,55396208,55472408,28841028,67526360,51303708,31115920,86845232,93005952,34519516,27983996,41701436,25714148,15334273,44126340,48891672,55349256,15091823,23940512,25766556,14718445,44653360,41911036,38279180,13141244,25709796,23619658,16254691,23548004,37260000,20237618,43265072,32789344,31426744,45490360,57591760,47721736,52311504,47198848,21819520,47544956,31861716,28197654,34558408,30418676,40083516,25162432,26489846,22635300,33296990,19353564,28055016,17094650,10694988,42808756,73097584,61080492,55770368,60697272,44818748,12997342,23302508,17119248,21347114,20540856,14941696,37167612,36232304,41885176,16297088,34779368,42391560,36397136,66728744,27150980,24148160,26709672,26544032,37831708,27175604,14330985,26135600,24917966
27,alanine,Amino Acid,Alanine and Aspartate Metabolism,1126,LC/MS Pos Early,811,1700,90.05496,56-41-7,5950,5735,C00041,HMDB00161,525554720,586268416,543780288,642826368,491569536,529535360,541738368,556934336,653559104,537674624,544566976,696242624,514506688,537481792,563011840,621156544,577562496,637748608,440366240,518596096,597020224,844289344,423418592,645326336,654804224,696708224,668613888,659602944,652348160,746574400,343580064,406694400,473588608,555035520,408660576,677976960,556006976,591251648,596001408,469926880,659013696,496868096,519130112,825727040,726813632,358914208,542666560,545689088,576717184,643026752,603816000,716716224,704148480,669577920,766485632,606789888,545883648,562146816,646719552,598019840,536707776,642101248,895943680,646786688,663136576,1002475008,599800448,475402048,479449184,704813568,596635584,689769984,671400896,598400832,518337920,724587328,579607552,635802240,722821696,651815296,631550656,809500544,663579584,818132352,805891584,696837696,762176960,912756032,623493888,831851456,678455552,641080064,616332736,599987328,799307328,741349632,848977472,861609280,520638144,490521696,519929440,589200064,731743168,785308160,797330752,687037056,693349440,658763328,663194560,600661120,659889600,540890176,545302592,805640768,819270976,937102272,742758656,758782336,766038272,646201024,663926720,690336960,548722112,872649344,726372544,607850240,591487104,598325824,619823296,747160896,544549056
2681,allantoin,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1107,LC/MS Polar,1002,1672,157.03671,97-59-6,204,199,C02350,HMDB00462,10433955,9279723,9181232,9135893,11205893,9219916,9647585,8578610,5422370,7144200,5441701,8823329,7430241,7521330,8527422,6793818,7807369,11125352,10010746,10116667,12427118,12073579,8715715,9692956,9636504,10768429,12305591,9330484,11920130,6667583,8484508,7075610,7186189,8353581,7000163,9232610,12316537,8737640,7838750,7817326,8590041,9445020,12559055,9759358,9312496,13162443,7357594,8703924,8834920,10261260,5794785,10466453,11095340,7578027,8626641,6673116,7597312,6407452,8729538,7961776,13252823,9467063,12643635,7094522,9637970,11045438,10606146,9524707,9004748,6556426,8716594,7384772,8086078,10850570,8661362,10370546,13664783,8582878,10330533,8133709,8532581,8532661,7809304,7668065,7092257,13768964,9600682,8401286,8966595,8956640,9077615,10192498,8744703,9283306,8645002,8514070,7808704,8147807,9615899,13602193,11580434,10212612,11622735,7882082,10082649,10762388,9325787,7813165,8994720,10370199,12654367,10529307,8004172,10149404,11597612,8897748,8550272,9397576,9311514,7081053,7191707,7450795,7504793,7453127,10572238,9268821,9775838,8625010,8940461,8631971,6834517
3136,alliin,Xenobiotics,Food Component/Plant,41494,LC/MS Pos Early,100003473,1470,178.05324,556-27-4,87310,78760,C08265,HMDB33592,,,,,783640,209180,,,7656777,1574974,,,,314905,,,1346539,700084,,,,428168,,,,,,,240232,,,,,,665459,,,,,236894,,,,,690905,2252419,,1920493,,,,1991779,1682592,2010304,,,,,1218461,,332647,303338,,,429013,164542,715754,831528,845321,,,,474087,662536,,270208,,384866,,13367377,,3297759,,,195555,,,537945,,196411,,,,,372599,232053,,263396,657083,1609976,2073536,1115293,766317,,934082,1359235,1214074,961344,,,,,521882,523545,,1339430,,3610347,1872738,,,,,996569,1928133,2571029,,,757340,320768,
16,allo-threonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",15142,LC/MS Polar,100000272,2511.1,118.05096,28954-12-3,99289,89699,C05519,HMDB04041,457706,489417,703624,638366,531012,408706,524717,493981,355879,340450,414055,735654,689367,627663,409866,122849,232842,122135,678458,696482,262449,695545,298251,428678,814259,574968,972783,251925,483971,458707,293285,260685,705606,530160,447599,748038,791956,519402,634142,825978,782405,610553,823798,483614,809111,585971,586953,143572,80185,797884,435764,478939,295234,667835,618162,592451,140780,73835,54548,142544,754985,646044,294172,832984,859903,919859,484531,654784,483897,612649,445811,822965,238288,216842,400247,570424,821952,666654,1001393,56635,498176,757282,705928,124281,642278,156418,65161,684162,719679,779137,153625,623968,649764,694032,650440,392018,347647,350265,534290,702028,597018,637265,1064652,771658,666668,93170,284417,344055,595627,812975,178680,688098,851405,193439,496558,440233,57751,224075,737548,839162,193828,428393,537058,616353,108781,638708,334285,775047,770822,908464,519658
2863,alpha-CEHC glucuronide*,Cofactors and Vitamins,Tocopherol Metabolism,39346,LC/MS Neg,100003101,2616,453.17662,477200-36-5,,,,,,,,,,34884,,,,,,,,,,,,26216,,58712,84598,,71401,,15327,33476,,,50907,,,,,31795,,37735,153723,,,,,,,,,,,,69445,34550,,,,,,,,,,,,,,,,,,47682,,27990,15376,44948,,134809,,24712,,,,,116486,41276,,,,,,,237346,,,,55730,,,29929,,,,29074,,,53185,79020,,85999,140088,48702,,,,207098,71136,37260,,,,66478,31271,,35053,,,,,27026,98474,53962,73991,73270,131438
2864,alpha-CEHC sulfate,Cofactors and Vitamins,Tocopherol Metabolism,47666,LC/MS Neg,100005972,3090,357.10134,,,,,,,,,63628,142704,406819,,,,120805,,,,,25115,,,119019,270804,276715,295194,141710,560370,19777,173526,87178,32099,46613,196489,128445,118021,,,126648,76495,162484,551073,,,,30034,17375,,94900,,56677,,,522958,259173,141213,28078,,,,,,,,238926,90922,112925,56783,104542,59800,141488,59126,235354,62668,166351,101230,239880,61838,1195842,,195389,87331,,,30830,607517,247697,18098,,,,,40632,1623864,64550,,,126764,,,136090,,,27323,158327,25295,39829,94450,158127,21369,372640,423965,318242,39326,131973,21143,709440,156141,62634,,,25174,366827,126812,99855,287931,80304,85100,,48866,61247,245093,240254,341207,484009,832361
1319,alpha-hydroxycaproate,Lipid,"Fatty Acid, Monohydroxy",37073,LC/MS Neg,100001723,1920,131.07136,6064-63-7,99824,90191,,HMDB01624,,71831,,,,128280,54605,,,,,,,,143096,,,,,,,,,50501,,69886,47913,,,76971,270330,,,,,,,,,,105695,78918,,,,134882,59099,76684,,,,82628,94716,80766,,,,,80411,80928,,,77114,69807,,,,,,132802,,104393,,,,,,70454,,,,,,,,,85078,86823,,41132,,,,99630,31912,,88809,,79117,,,,68084,,,,,,,,115713,,,,,97566,169285,,157801,114264,,,,,,87807,,,,173381,
313,alpha-hydroxyisocaproate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",22132,LC/MS Neg,100000706,1840,131.07136,10303-64-7,83697,75520,C03264,HMDB00746,289874,332202,358655,331805,412163,243125,396403,583522,321447,349621,458544,307990,261223,259566,424967,255413,355334,292851,295492,297498,277095,435476,246454,490002,331887,440777,317577,354095,226424,486523,662367,434479,495941,385722,262087,589089,462489,267643,286498,209222,593931,232952,393847,297345,594229,709305,295912,310412,496502,356961,269967,735922,293267,584182,654522,336098,376495,519604,785959,354686,332925,424822,439150,267663,303499,1491264,382459,482801,294292,219263,326486,369564,302710,390685,379067,390402,382175,218942,387724,444217,388379,360826,370034,480574,498437,659639,675914,594222,500199,781665,800782,418083,395948,371266,610212,416529,540846,639653,475212,716479,650151,736816,541500,877326,894860,634714,556701,547995,369846,214145,623367,587239,599442,699885,762094,945275,784082,597655,699560,382866,402093,539413,419795,691824,429827,521728,492929,713469,325669,525641,367359
283,alpha-hydroxyisovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33937,LC/MS Neg,100001300,1126,117.05571,600-37-3,99823,90190,,HMDB00407,2988956,5489627,5109497,3015058,5034928,3512563,5994570,9686047,5818419,5726317,6454767,4995333,4012567,2544783,13003218,3339530,5307416,4582856,11389304,5842695,2635743,6317801,2744711,5164255,5919874,4543811,3614092,3676784,3569964,6300400,7259787,3505249,4395035,5736058,4702099,6145392,6825953,3063547,2835506,1635531,9883029,2489646,4600306,2729486,11463269,18096940,2648232,3217709,8009861,3577055,2173600,13430524,7877463,83685048,7385011,4687814,5551386,8067040,7794470,2124355,2445419,3325345,13077537,3967352,5199056,14696054,10707642,3972212,3575479,6042247,4214309,4684170,3862633,3968498,4366555,4369053,3343099,3577660,3947614,4164879,3272600,3600971,4633929,14761273,9000832,13217400,13229245,12856056,9882695,15525413,12461226,7818670,4058805,6144732,11388281,4870482,7876897,7549300,7375578,5214393,8933242,8629744,8524533,15475808,7475299,5921688,4732073,5996287,3202674,2420958,4801368,5123662,5259640,5929147,23122438,24213812,17081956,9370490,7870142,11768046,10215799,15415368,13995988,8977153,3339301,7292262,7746064,9154588,5312068,6665262,5853758
3573,alpha-hydroxymetoprolol,Xenobiotics,Drug,54738,LC/MS Pos Early,100006385,2900,284.18564,56392-16-6,114962,102899,,,892110,,,,,,,,,,,,,,,,,226991,,,,,,,,,,,,527012,,,,,,,,826936,254104,,,,,,,443900,,,,,,,,,,,583062,633959,,,,2240677,,,,2716662,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,343705,,3280709,2419229,,,50862,3485521,,,,1371044,,,,,,4760646,1353729,,,,,,,,,,,,
337,alpha-ketobutyrate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",4968,LC/MS Neg,796,949.2,101.02442,600-18-0,58,2829426,C00109,HMDB00005,522665,413196,1957356,177168,1681136,1113898,562435,911837,2092827,698248,865217,593549,798199,399818,801067,508722,2552729,257437,380812,483315,204052,419597,698593,,651932,888762,575627,337368,,1220670,1164938,338608,446157,1106070,938246,1269127,1123762,497197,522127,263266,1440713,540593,,142751,1162549,3175337,1496611,296161,1415662,1332740,532350,5161489,,999652,864880,673033,1031719,3443109,801694,1905282,279229,,1378653,387282,437320,637029,1044029,280438,1543742,388719,880363,797137,506577,2885920,308089,393199,709186,333106,,1112534,882803,709887,753286,1719330,522209,2705912,3638159,814173,1160035,743974,711694,376855,450274,337935,1579256,759001,951818,725988,422818,245877,473105,173329,871946,1536770,843551,882959,797737,1100829,430689,210782,448863,449244,198161,155659,1512617,5110456,1854442,537143,756556,943066,919433,694636,1063672,1288886,726478,909530,1004698,3086517,966311,1053147,973731
1030,alpha-ketoglutarate,Energy,TCA Cycle,528,LC/MS Polar,93,2700,145.01425,305-72-6;328-50-7;22202-68-2,51,50,C00026,HMDB00208,75704480,69215960,70507224,79995616,62023692,43068112,61588548,58811604,33460612,37770344,44578336,72543520,65023668,58327108,38642544,40543432,46021720,64636164,65801168,93124600,82054776,94516568,77362608,88797552,102301168,85133192,83720208,93728704,67640320,47804940,40168448,50034272,52592732,64728872,40085888,62524176,65710348,61116808,68869432,72240544,64509020,56167148,67165872,70894024,101705312,72788120,87900376,87809120,74903424,76614656,70044592,77030952,63018012,84286304,56940420,71096664,57986316,47126484,55439736,48765184,52143248,45877704,119396032,68815496,70781920,139614048,75242960,61403560,55914056,66791004,64671812,71469264,57224760,51441372,40232548,86567784,85334368,74383504,74130032,57632232,50476284,61590072,45383424,61966576,61450944,78523872,84425400,55696152,45519768,44817896,44724216,88314400,79936480,86454456,62868624,47886056,69924768,73554952,77362480,84282840,64436296,72619600,95286936,108241520,61115984,47657812,54617504,56269684,45168504,45610128,57743172,57721564,66243760,65213400,118354952,88220720,89559632,54551244,53982712,83404576,54736964,81695792,67744856,177063376,102497256,73651552,81454632,77097896,100300080,90082496,90488104
2853,alpha-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,1561,LC/MS Pos Late,1105,2522,430.37818,59-02-9;10191-41-0,14985,14265,C02477,HMDB01893,59786668,62152600,58146032,53477004,36572080,55254464,37034408,31925810,28645366,28208134,23538372,27941252,46252192,29351994,31109866,37290884,40436672,35140448,18995586,37085192,36204408,52109420,32366136,46003456,57975808,36693552,34875500,38794940,108594640,45810304,46324408,38662968,36092536,55248492,47934840,39079064,58853204,24444024,64150160,55646840,22440730,18712236,21103512,31867744,62540240,79249776,52054580,58302872,63421772,46847168,50730928,74969592,24304260,35623584,36003896,21043374,35442260,33711456,26943084,24722358,23839016,21438746,21838152,74528720,54023540,48826396,54696520,79514112,33958696,75747920,31360588,76201040,21891866,73006600,38581216,33001708,62483488,41150424,39148284,47835984,122958152,60052616,39153848,25046524,42266324,25749962,44230476,29312942,67604568,36259692,38111560,33435598,37473948,24176256,75237776,87710728,84126872,82100936,48816008,23486538,27187180,52795304,32569252,38401792,38545212,30525994,50858668,44308228,33753544,36905260,37173332,89542688,62657352,25177008,23418584,45297696,35478004,37362184,30698248,48869456,65034296,67432768,60475052,27801478,45292956,35660860,38964876,92576176,61977980,104388328,92723880
2026,andro steroid monosulfate (1)*,Lipid,Steroid,32827,LC/MS Neg,100002152,3871,383.1534,,,,C04555,HMDB02759,100889,102608,109826,103681,288095,195853,177964,162270,332987,578310,353384,96839,107669,70477,31492,82968,39940,88799,162384,132361,71354,250600,363897,170588,153166,130087,205487,163237,327938,56420,237978,112465,44002,103813,93261,44373,62580,155264,275706,105352,214097,274115,274677,277796,82031,369068,129430,74833,134830,323926,39262,133558,234790,215395,59620,86892,49844,46176,116816,129276,98565,79636,146934,107314,71082,178354,206787,66892,119975,56055,45527,71990,57034,106975,146897,77491,273304,205564,92369,45197,55661,67600,53802,121041,177738,194582,99176,146191,264807,84168,256229,51471,53489,31354,124791,146167,105663,93710,129062,174292,118730,85620,93132,112939,80552,175997,170797,129013,129215,154888,62733,88767,,33385,522584,625405,263598,180384,210336,577698,672820,551879,618965,62878,63480,137977,260586,145108,123065,228353,166817
1996,androsterone sulfate,Lipid,Steroid,31591,LC/MS Neg,100001073,5022,369.17411,2479-86-9,159663,19988780,,HMDB02759,8717747,7603048,8727752,7410091,37398584,31146908,32273480,28782664,42593168,71590656,50122888,21532114,9531118,10139669,1044170,2123138,1449566,6704150,7341926,7297703,7632956,569517,411333,796151,647469,6797328,4025376,4591317,4116146,5056556,4156153,2920437,1861564,6495316,3604207,3734361,3244658,7400125,4003125,5846357,15069215,12598215,10413173,15251182,7370074,5932184,2339432,3019803,7217956,7852650,3570040,38070784,33072720,20494988,9023750,10024087,8834427,12489982,19666492,33101378,12299747,14954389,5690099,6136802,4053227,7127781,7457192,9670015,10089206,4298180,3286257,3947729,9921296,15787331,9327887,10414382,7963699,5750149,6646862,6855915,8134905,7011664,10772438,7694101,6159426,7496325,8368935,25960026,32570734,28245840,49234788,5770284,5590466,3951247,1454352,1290972,1709019,1283039,9397889,12656941,5895255,4142336,11777648,11256457,8574702,11522770,12860028,11793997,8604944,3772134,3733009,3665437,2801091,6216369,1496512,1389792,1940104,24786552,20013056,3329821,2746321,4250407,1783026,2513720,2291199,7465900,10957203,7436478,11099085,17635440,12382991
881,arabinose,Carbohydrate,Pentose Metabolism,575,LC/MS Polar,828,1804.5,195.05103,28697-53-2,66308,59687,C00216,HMDB00646,687111,,,,,,,,,239867,,,219102,,,393866,,193248,161772,,836474,231490,,549633,836232,911654,176784,818924,594062,,268503,351748,,484129,126521,,758561,315643,186512,266004,1018413,606260,245979,617192,,492966,334417,798025,,321401,408009,867304,638206,253804,753845,632279,647938,173262,,492355,,,594352,309941,531701,306790,,,,687014,661548,124136,,336144,434157,153075,240258,463602,,198088,508791,52321,544577,,415099,,112708,753756,643182,116273,205151,,677291,91923,637727,,,548057,628933,,76604,548203,661485,424612,,,,,,603415,663212,451532,573235,,,502736,483748,514019,596728,,,,444937,748202,474315,310976,421030,312437,693806,549582,573128
896,arabitol/xylitol,Carbohydrate,Pentose Metabolism,48885,LC/MS Polar,100006430,1932.4,151.0612,,,,,,2975059,2787385,3485765,3406979,3750504,3050624,4212942,4810460,1479844,1725876,1739345,2252482,2100577,2868953,2800794,3041599,3691846,3873985,3143250,2997014,3773020,4441393,2810864,3061782,4488840,3674282,3175215,3279685,4121943,1994224,1724095,1916539,1860306,2552358,2550916,3025893,3773583,2390057,2241990,2690709,2574968,2678380,2954642,2813589,2990840,2923869,3498775,3383392,2285651,2003800,2330439,2991737,2511587,3564361,3366740,2490973,2995270,3254189,3506268,2880105,2981440,2918032,3836269,3842381,3581736,3231054,2747135,2468521,3369033,2826703,2167446,2964265,4290883,4693554,2413235,5111169,2676370,2729991,3411384,3445788,2945873,2847055,2668160,2549629,2565494,2971045,3621958,4226581,3428973,3701642,4235719,2744880,2914793,2293225,3465976,4013205,3753655,4093863,3102307,3416567,3286458,3640484,5837963,5225675,3172634,2545844,2738550,2472638,3632603,3000435,3683976,3519047,3844315,3998484,2630367,2895625,2525319,4577918,3615282,3710697,3719186,3708965,4462745,2867113,2837214,3123330,2999923,2868226,3354007,3555742,3388882
898,arabonate/xylonate,Carbohydrate,Pentose Metabolism,48255,LC/MS Polar,100006115,2664.6,165.04046,,,,,,22027852,12586972,25740984,17887916,20716328,16373041,18568946,31057788,7945174,6186443,6304214,14711148,15501415,19696554,16708322,18095402,16023548,21282868,16002195,16329189,25135136,14046491,7961917,8733695,22059248,34810312,22737268,20790480,25511124,7852586,5743036,7351503,6488744,12946578,11895733,23306706,27745306,24764984,15776830,21615656,20367784,11589083,14743822,14438926,25810472,17274132,20128276,23649932,8173090,10275482,11373437,35064372,19150484,12363756,15185922,9695380,8199163,7980119,12563083,10556936,13238739,11518550,20530588,13775859,21584070,22442386,16919610,14348879,13463789,23036700,23831048,20013800,22251158,17771832,9256690,24441688,15656926,34879508,20367660,18516102,15662675,20761700,16750024,13061539,13561967,22010618,20210972,13951403,12602873,17222772,13983793,17006652,22987724,25942452,14605119,21598408,16816274,20588830,11338808,14642570,16677082,14330817,37794352,33288394,17706032,13161213,18417272,12668720,17489904,24089184,11960276,13991959,15563939,17880462,12305502,11867806,14934782,26744270,15621648,18280244,13598193,10565493,14039100,21778408,19912008,17912712,18069264,20557168,33733336,31053364,19875316
1080,arachidate (20:0),Lipid,Long Chain Fatty Acid,1118,LC/MS Neg,893,6295,311.29555,506-30-9,10467,10035,C06425,HMDB02212,17078452,11684846,11204056,12054379,12095031,10835759,13762082,13590224,9069972,10244379,10986558,10972297,9053829,10571377,13759951,9889766,10493767,9720276,8510289,11741948,9218390,8087147,10365233,10174330,9608674,11380442,9615391,11310806,10138039,10150023,11917272,16208945,14365098,13253237,9960301,11197476,12829851,9418086,9368995,11542512,13562749,10005326,9819452,8839210,9278297,9619119,13174288,13360155,11588883,9859838,12586641,10182406,13713380,14982354,11857558,13010347,14158217,13460914,10213221,9497766,10741154,10047331,12979285,9693772,8930248,9010257,7889855,11623679,11083675,12065193,13994559,9817930,11479609,10935870,12929768,11409923,15179921,13634191,10799597,12937450,12651947,13720737,15119399,12720336,9547861,13342235,15674910,10762563,12876841,14252804,13699500,9024109,11710321,13305315,12730276,10649106,10169742,9453118,11487710,12613337,9248442,7809948,12901977,17492302,19029794,11657211,19624286,18304472,9966252,12829637,12184995,12315498,13030335,12475856,10936507,10792411,13275342,10040276,9602885,13817583,11258446,16811032,11579771,11816006,10100732,9616167,12198152,12006939,16917778,11925255,20261328
1110,arachidonate (20:4n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),1110,LC/MS Neg,229,5535,303.23295,506-32-1,444899,392692,C00219,HMDB01043,192452784,225854336,174369008,126193648,158417328,175529264,163740896,212543152,65894220,152277936,151826736,173895792,199916960,185930928,179201888,265879536,229397600,127386680,188677120,148970992,95512984,89990640,139890576,157618576,143617856,246835488,188061680,227559888,130217072,125155232,206937696,193733200,176584000,192505376,162216784,230362976,154059360,158756784,179851568,175547136,208406720,151178464,108372360,149695088,184634688,344795840,220770544,146532416,257814080,246067696,251312896,200224464,240791392,225876592,203675104,282158336,310166176,180949824,183604432,152510400,148286480,116226488,166507472,204442304,268340640,84468032,117083424,138183840,110494376,208092160,203621856,181353552,72439176,136404672,129524584,91284376,157997360,166277520,101161712,229590096,212142992,198802672,178077296,212513968,256250800,216483280,237658816,147166032,169671120,178992368,159177072,192110640,239354528,257706656,126308808,143817312,134451264,194279696,100870256,165815120,109471920,94733920,173392032,257288080,274394752,311061024,283039520,234318784,106015936,115092536,147635248,147048640,144498432,128306928,173724688,217003760,175443680,118617872,172686368,186155696,204292976,258059280,156224032,157330816,163046416,128716504,211230640,193062112,112019616,155861632,128060672
1606,arachidonoylcholine,Lipid,Phospholipid Metabolism,53261,LC/MS Pos Late,100009332,1390,390.33666,,,,,,344230,918367,1632090,486210,1042336,,325752,254453,175227,358423,507424,432070,627012,847564,910056,841021,1790077,1067329,117470,878052,533471,260270,77424,754082,905113,1341048,514689,607880,417887,212722,231081,242070,264944,643001,1061224,1816064,816625,503060,511656,1110198,498827,1254307,844029,236168,295525,1112082,713447,646724,1715979,1504480,1457439,719840,573643,347009,419466,323858,1030696,681220,858399,1165886,748195,260666,518803,679263,1443827,,217842,828711,944612,669721,1040026,823241,113361,101939,1341634,516559,1959009,845632,1115746,1232767,1109744,1068667,2002917,336715,518712,832056,336485,351216,456365,781537,726367,713187,653106,754832,1354009,1456262,575390,763115,377689,681454,779857,644355,,,756291,1190472,1401835,766821,3887077,852447,277718,481499,342622,394005,,360133,434523,731266,342754,861265,1248200,1159545,1879734,173973,526891,,532582,250431,237518,275828,273256
360,arginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1638,LC/MS Pos Early,231,2825,175.11896,1119-34-2,232,227,C00062,HMDB00517,895521984,836477824,975221888,1157943552,690340160,750598080,947820608,838679936,705012928,731417792,833951680,883745344,662894400,804541504,422779072,700754624,665057408,848216832,656490112,885940544,984909056,694582912,744216832,925916800,991539584,575035712,546059264,716210112,714954496,775164288,602216256,743298560,1037649536,721730432,619845632,893108096,813180672,783674816,1006855808,957524416,750059776,794115584,946622720,972240768,543281728,791100736,853568576,860314880,643136960,826287808,811965888,702693888,894272640,810867712,955986368,809452096,815864192,741889792,788821184,769797888,830068032,1095179008,631995840,935039104,808899968,1013251072,750714624,976898624,951020160,573712960,719467712,848165312,824143552,787537088,575635264,934968512,574183680,663076160,807850752,832282432,836381056,883115136,739292352,560896768,660261568,629120384,519888096,769433280,717926976,692329472,801953792,706351488,702296576,695513664,734584064,854624064,857344256,807305664,696651968,697333632,708287360,790188032,787807296,777756096,1032848256,777380416,794761536,800235776,1071769024,811129536,847137536,770609216,921174592,906776064,663259392,645478656,680529920,601298112,580197376,705553024,752561088,653375296,686243072,729751360,775517376,638891008,608583232,683516864,828414208,641832320,404398816
3477,aripiprazole,Xenobiotics,Drug,52960,LC/MS Pos Late,100008941,1000,448.15531,129722-12-9,60795,54790,"D01164,C12564",HMDB05042,,,,,,,,,,,,,,32389,,,,,,,,310809,436727,430447,888253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,12177120,6853134,5563904,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
32,asparagine,Amino Acid,Alanine and Aspartate Metabolism,512,LC/MS Pos Early,917,1225,133.06077,70-47-3,6267,6031,C00152,HMDB00168,176032368,147867632,156564992,163484656,121506544,109648512,139059520,139390016,122505832,122914568,128326376,145841408,115503800,128006720,124099744,126365432,149430800,167565680,102973664,108822736,144797104,127800152,94047200,125027376,167611648,127464984,138214736,120347360,117690624,137886064,96011800,125192600,168824096,137858704,96931600,142887552,123213888,126294928,123338960,130898528,120302568,112276184,139023488,147478496,119565240,106528992,144656368,152286608,147257760,154564304,151297376,132049632,155870512,165138128,141513904,121811400,139055488,148658992,137676032,129246960,134235312,149791872,151293616,153990048,165418688,178745472,168340192,183077120,150417136,126197456,145150832,163564480,135405344,139459072,121904664,162627616,125980544,116626192,138100384,151077344,158600064,155791936,152329088,136727760,160605280,163362720,133386048,174368480,170220528,174547024,178813792,129065456,134978960,146285056,125546712,130569768,120733088,125713816,122861064,147324992,129250360,135870880,139249936,137239280,197753392,182106096,175944208,164458768,139379504,129477376,162870368,155108096,144790912,169610304,100375984,123765408,97416632,121365944,140131408,132767992,159904528,142448464,135251600,135766080,155877824,123042336,133253984,142129968,163429424,175120240,146657152
30,aspartate,Amino Acid,Alanine and Aspartate Metabolism,443,LC/MS Pos Early,234,1165,134.04479,56-84-8,5960,5745,C00049,HMDB00191,4556449,3459635,3153273,7485772,7914587,5404642,5057392,4701507,5505759,5644627,4647124,8094946,7389602,5374850,14083793,10545238,13475063,8435218,3322526,4563672,5051810,5069353,6226012,7517503,3643384,5516272,11498602,6692113,8346622,6252088,3468778,4060003,5952022,8318096,6572430,5372934,7121028,6673991,3387398,4119352,3842824,6166767,6572698,3827514,6206142,3638512,3555788,6309530,8466039,9086523,4963360,10442619,12229680,6955783,6532111,11169043,7343672,11303963,8228640,5940382,7562387,9405850,12453219,6688786,3131572,9508819,5412783,5994060,8179184,3749035,7482629,3409476,5467116,4960917,5852672,4199871,8258653,4518061,6014966,5070081,7553631,6565257,12620739,7812063,4589044,15625524,13433593,6540773,6435237,7344814,8751482,4775991,4285759,4377980,6456206,7957930,4261133,4709509,7867134,11954769,5535978,3134328,9112898,8121477,9801986,7189628,5663560,5246125,4682683,13442702,10987496,6944468,13773534,14135427,10152133,6219939,8020471,8095066,5334008,9450089,5514334,15529447,15023817,9237104,7699787,10687816,7129073,6891121,7527448,6799768,8648407
3480,atenolol,Xenobiotics,Drug,38658,LC/MS Pos Early,100002726,2668,267.17032,29122-68-7,2249,2162,D00235,HMDB01924,,,,,,,,,,,,,,,4920346,4190014,8030166,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,40297336,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3563,atorvastatin (lipitor),Xenobiotics,Drug,38619,LC/MS Neg,100002802,5101,557.24572,134523-03-8,60823,54810,D00887,HMDB05006,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,96389,,,,,,,,,,,,95178,131478,246843,124858,224555,126337,,,,,,,,,,162136,,,,,,,,,,,,,
1197,azelate (nonanedioate),Lipid,"Fatty Acid, Dicarboxylate",18362,LC/MS Neg,2029,1276,187.09758,123-99-9,2266,2179,C08261,HMDB00784,232386,149169,156617,1547926,81866,162592,211837,235200,161986,33646,86470,247787,223158,137212,176300,121131,144791,285808,363099,279148,177490,417442,183221,129276,155298,223495,205333,186365,185305,206876,383076,62522,241284,236014,119452,238193,300974,108187,113590,128116,207667,158550,135032,,166918,571488,194844,177598,159048,222067,141455,129886,156464,124096,155115,319856,278136,185442,150690,237055,301440,83390,216560,140879,1916717,184868,329318,111572,53693,146460,145211,145598,335429,237184,133798,102845,142736,166030,136514,317519,285836,155565,238122,121082,225830,358066,358056,142277,239837,154616,204906,220363,185805,89187,220378,220084,254242,339440,156368,215257,104004,89367,165387,269488,272775,204922,204388,218538,255153,259699,70407,187609,139971,158813,481018,381396,199195,224495,337475,173468,316674,262841,207400,169213,234149,265829,166541,188722,124968,164505,187857
1087,behenate (22:0)*,Lipid,Long Chain Fatty Acid,12125,LC/MS Neg,314,6745,339.32685,112-85-6,8215,7923,C08281,HMDB00944,9226003,3464695,2538744,4436991,2952687,2740839,3613974,2967966,2497801,2304129,2723518,2773883,2618329,2508435,3356660,2369979,3803543,3357222,1768794,2441234,2294536,2654117,2205592,3869069,3058180,2746578,2950262,2930722,4152751,2894737,2892886,3867645,3583142,3517396,2217625,2340184,3045733,2307955,2700800,3228849,3709778,2392335,2700498,2090611,3181031,3126218,3242575,5317101,3051415,2497787,4070868,4516598,3158049,4397251,3632328,2773807,3137132,4021643,3070045,2614538,3097403,3258949,3410299,3158720,2725682,2639042,2266817,3007584,2988970,3719433,3311831,3186130,3049705,3216471,3176019,2652050,4456026,3036806,3786873,3142433,3879916,3730447,4185172,3061717,2408904,4280356,6268020,3480658,3586052,3470044,4466807,2421399,2797401,2780679,3661576,3065487,3006046,2955863,2963293,3194688,2447906,2262355,3031251,4514926,12089224,2750617,9568913,8600150,2866018,3787877,3938238,4485430,6140398,3946770,3149272,3653952,3784817,3049018,2443529,3711661,3429580,8041561,4033794,3777761,2690158,2767669,2976054,4351575,15304544,4533750,8516841
1868,behenoyl sphingomyelin (d18:1/22:0)*,Lipid,Sphingolipid Metabolism,48492,LC/MS Pos Late,100006294,3083,787.66876,,,,,,,,,,1241751,1390741,933912,719012,359225,503225,359358,307361,2355372,607282,861466,1779395,652968,412325,707988,611599,639266,404956,690457,,286830,768777,1527754,1710083,2251687,618381,1492309,777059,866839,1469980,939381,1039511,1404141,864929,,,,578204,563422,,2082425,3985759,387020,1056472,1145391,1000625,645042,1121153,,279911,724980,678586,933649,485022,483394,314522,695885,534343,938381,1941631,461652,989064,1586486,548736,202814,1282853,765089,1246777,329922,642352,33479,702122,1007391,877609,,,761039,859319,312332,,324000,683788,523356,586577,677884,721068,779349,842371,344442,437864,856460,1318924,1202263,905280,395582,,286721,155003,751931,571206,,,,380338,1622770,1032588,176298,335684,377021,452377,648103,1136899,787287,181198,,1169977,812941,1642723,992297,885141,1390978,677877,1513033,336732,,316815,209620
2931,benzoate,Xenobiotics,Benzoate Metabolism,15778,LC/MS Neg,100000008,1750,121.0295,65-85-0,243,238,C00180,HMDB01870,1118832,1575855,4705754,2319664,2619452,2648925,2348241,2751900,2241700,1789356,2196978,550388,1401673,1829628,1930664,2417736,3047453,2588802,2207408,2870933,2743342,7542926,1704370,2081346,4704821,779786,6117991,3239167,2900764,1172294,2623211,1863060,2410812,3009678,2973737,2915893,2659857,1978998,2389793,2023631,3076446,2270170,2922301,2278304,3258139,1259341,1944034,1059720,3975447,2404886,1620659,2260770,1952898,1907096,2695224,2088389,2960052,2878963,3026752,1473337,4899439,1831288,2989464,1696956,3053079,2252164,2810686,582989,2021087,2055909,2117039,2683330,3045053,2235950,1824072,2357152,3524814,1625729,5577008,2236329,780363,2507877,2629675,2353208,1218317,2946933,1804787,2081421,969415,4755735,1692921,3104641,1816758,1766449,2485895,2667550,651923,1496654,2154539,2240956,2544744,2507480,4600044,2490585,2095916,2704099,1708599,2106661,2382460,5209109,2068246,2457896,3054913,2593543,1132627,1761385,2333652,2140391,1741187,2317481,1956706,2403583,772019,3151886,2893036,2881417,1782132,2191067,1982452,2016150,3262855
3485,benzoylecgonine,Xenobiotics,Drug,39678,LC/MS Pos Early,100002928,3061,290.13869,519-09-5,442997,391300,C10847,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22978128,6353529,,,,,,,,,,2322798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,25496690,12037932,33482524
2776,beta-alanine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",55,LC/MS Pos Early,244,1939,90.05496,56-41-7;107-95-9,239,234,C00099,HMDB00056,8236682,11990017,9184939,7829414,10561596,13311298,12760214,12495147,10132878,16163112,15548584,13558305,13133295,9290805,15002520,14501474,14344112,11104996,11093618,7725670,9094157,10322203,10581063,8862190,17870448,17197738,8966257,14570827,16181887,11554219,12525965,9707534,11686823,11474048,15856832,15315379,12761009,9908797,12722063,6921781,11034051,9137179,6191223,6246708,17176932,14163567,14528050,10253317,11274684,11858253,9641723,12395588,10679299,10133852,18291212,15127891,7939403,7708596,18318398,10125790,7782586,11487360,15662639,15329065,13714007,9541460,11386190,12100363,6150510,15282144,14314058,20720746,9734612,12284454,5914362,7382945,6676388,6340125,8726733,14049556,16983608,12444442,14642957,14272965,8296291,11892002,10338600,17388740,15874975,20463872,22505960,12458059,16827136,9679755,15739994,12301485,13638661,10307487,8829413,15213417,10418538,9093614,10328851,7036251,17152108,11393816,12233057,13952363,8218420,10957820,12339794,17678312,17599020,23944192,14088548,9172689,10699252,13827678,11649963,13701899,16197890,11160744,10152668,11375066,15704710,14542993,12267044,16392935,7981255,10593978,6623713
276,beta-hydroxyisovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",12129,LC/MS Neg,1442,1027,117.05572,625-08-1,69362,62571,,HMDB00754,1993704,1602873,2236629,1624111,1150843,397672,1071222,1199168,855455,569990,1496276,956156,536322,562041,1379659,803285,1329322,854814,703402,827873,858900,1052552,511013,755763,1769795,688397,174066,628231,758206,1077917,789883,1154688,796071,649176,481391,491685,871257,949829,506127,641507,1031400,504008,923465,550284,1061689,1125979,177634,559374,1379031,1105050,620001,1464648,622119,1634337,1348934,409324,869299,1314113,1618942,274997,1117788,909514,665405,494837,652655,1476079,668399,1024943,641641,824852,795935,950288,995406,414487,1535611,748166,986978,638611,1132311,1320012,1299460,876298,1049738,1084905,699690,1432339,1152247,1485331,1683676,1751268,2144723,981332,818315,1317650,1428006,1044989,1323711,982943,1742974,1174203,1099422,1427168,1324300,1416557,1402137,1225425,1186610,1246704,1244732,924794,2012962,1670467,1372183,1136607,1334684,1931884,1211449,1698861,1058103,962935,807743,867234,926015,1602002,1122156,1236635,1205765,1518468,1052953,1219547,1552687
6,betaine,Amino Acid,"Glycine, Serine and Threonine Metabolism",3141,LC/MS Pos Early,799,1064,118.08626,107-43-7,247,24219951173,C00719,HMDB00043,507527776,375037856,578862592,583026688,632314688,505113312,532822432,599183232,612068352,420387840,515123456,790263424,618495616,743255360,513533792,510059360,654904384,772580480,1294489216,665600192,760422016,586495168,628112512,413968480,518717152,606945088,414874400,634298432,563805888,589966208,564573568,756903488,625535552,546908160,572927296,617311552,456289632,711217152,460846272,538442688,748470784,814977856,774089984,667322112,421917056,956531776,529297056,587149952,501923136,533143232,586965056,585566848,603310016,490265152,637436544,696052864,576581504,399236736,505605824,628472832,469773248,568716096,419310976,464209856,288257696,812738752,740370880,766491520,888805888,425105536,615235072,505275072,722176064,691756992,608390016,862430272,581881152,701872320,780260672,734388160,548215936,651101312,706560384,652084864,557805952,817410048,677386752,862460992,788115968,784405184,690542720,464840128,577540160,537999168,692183936,691924992,608158528,675987648,679819008,901152448,772935424,580171840,313177088,453830592,821076928,817192064,824066432,767626688,893173376,959338496,479481024,538733568,547527040,634896704,623522048,584132416,594280960,681673664,638670400,626964672,520765760,535680576,427238144,660203008,760856448,719548416,732963648,585031744,606396544,518212896,391070592
3123,betonicine,Xenobiotics,Food Component/Plant,38100,LC/MS Pos Early,100002153,1012,160.09682,515-25-3,164642,144333,C08269,HMDB29412,2058678,,,,682800,366713,1113849,569250,,,,69054,,,151183,,926076,2369048,,,226778,183461,,9944730,,3499877,277738,2403461,862501,,,3659238,,1548253,,273065,1914862,345521,1371275,541637,,,384920,256470,857730,,1154756,688663,,,1072792,1114221,758352,432725,572335,,1739622,170505,574253,3641448,508696,2125284,238815,,118533,,,927889,256586,,1617908,,133761,4001350,5693349,,325710,,919850,409500,,1299512,530456,,,835366,,1107076,3111619,2908660,,,378290,,,485786,614400,,338940,,,327531,476486,302857,2693225,,6276183,3423183,,617642,264590,238480,671585,333789,,755736,,919048,879411,,740018,,4235038,556727,3446899,657191,741355,931644,3133488,400113,529521
2890,"bilirubin (E,E)*",Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,32586,LC/MS Neg,100001950,4294,583.2562,114-25-0,5315454,4474753,,,1050558,1192332,1669771,1597945,1178129,982797,1952029,1089527,542319,875128,972232,631790,360104,837379,214895,1131367,1182393,484539,749960,1067171,732915,1118162,485148,810868,826902,2279382,583526,1921276,1434305,719229,1015582,1262195,788733,1510678,1039154,1494244,1496253,501509,1345549,772302,1816262,1172492,1244129,2521730,1922435,2181413,2141156,1903602,1020765,227075,1443617,2548703,2897574,5152361,1662311,2001104,2596715,1691677,4077202,4260530,1339375,2531948,377346,1035225,787686,1703599,2009435,2576859,2826092,2030984,828405,1477737,1859493,2905375,770037,2998799,914357,2055718,1149994,1758619,1015714,1134324,1695838,2468317,2357283,1049979,1802417,3875990,4596568,3168187,4393912,1250794,413495,1046990,1096582,726585,1275518,1413997,728091,687018,912467,759982,784505,1764942,3090555,1533938,2118874,2779570,1131898,1048892,388026,556061,946647,867476,1716111,3646233,3648453,1919555,2816239,1636123,1258651,2835116,1074627,2381016,2731271,881931,1341752,1131392,1657709,1113369,1521238
2889,"bilirubin (Z,Z)",Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,43807,LC/MS Pos Late,1090,1840,585.27076,635-65-4,5280352,4444055,C00486,HMDB00054,4418712,4711861,6859638,5446767,3635410,4919973,6571904,3297929,4613788,4816563,5779978,1606576,3528910,2955221,1690241,5271277,6140872,3520223,1390204,2485859,2535852,3649233,2132468,4409034,5269730,5628391,3152762,5016687,7202815,3933975,4820950,3778460,3566152,4772717,3965902,4710301,4864409,3435705,5885684,3736699,4770956,3620477,5126100,6040709,7504995,11007559,8772729,8628276,3761350,1499853,6442786,12907173,7062944,14453168,6072006,3638362,6333809,5642117,15549533,18234628,9760356,7326005,1288033,3347792,1825231,4868519,6782311,14367953,6586265,6599126,3466715,7095690,4244152,12919665,3091593,7883300,5317570,4389409,4260449,5141020,6177967,3957314,3141314,4274987,8605395,4286995,7522196,9277231,22196684,13720178,21648700,2925170,1986499,3414253,3995280,4317950,4412994,4440802,3579581,2494775,3516528,4365051,2926265,3636244,6770943,5439160,5641086,12435572,4319063,3666959,2224348,2881557,3813929,2616668,6708175,11429045,7829741,9850318,6890110,3510932,6012024,8450243,6453467,4385284,6717747,3585638,3742578,5029298,4334063,5900740,5409716
2892,biliverdin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,2137,LC/MS Pos Late,250,1016,583.25512,55482-27-4;55482-27-4,5353439,10628548,C00500,HMDB01008,370820,420367,516145,556724,1746653,591215,1043263,1756964,424695,450914,860098,769333,397731,1135575,1317188,454584,712577,585277,771057,1206197,896008,432065,845352,576031,569575,1321060,487642,1044987,404844,502250,468859,1963291,1943415,429176,447862,2215736,2493341,1599108,452181,386982,1456759,982568,1822637,1788745,795004,989984,695033,675957,2142537,843819,828134,1437233,4077685,2270949,668169,1608018,731910,661629,1871944,2444527,2096640,4166941,690737,434618,168699,1719137,765342,1317779,2687221,799518,1367543,722248,1889119,1382604,1552731,2321135,759150,1052455,1329726,2353465,602943,1811801,1157825,2469331,1044372,2578485,1151576,4444128,2209321,8502830,3271986,1045458,605562,883023,1744225,1901318,2288741,1690441,264892,817651,1206113,284026,963691,1245318,4144045,3207060,3169708,1502737,2010326,1763616,503413,316454,364169,1157070,4185611,1457475,4126985,1390977,4170881,1587549,519319,856240,646954,1588715,2756829,1294532,1389577,418718,1262887,432346,493892
1265,butyrylcarnitine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),32412,LC/MS Pos Early,100001054,2860,232.15434,25576-40-3,439829,184820,C02862,HMDB02013,5727083,4733185,5177258,4989312,8665560,6639833,8544025,6619067,3530775,3558382,3465994,5940460,3479763,3400158,5884608,3906695,5708028,9628278,6556589,5662761,6586311,10954898,7808350,9896451,9085000,5207497,4557183,3646086,5142432,4073094,1956266,3011278,3294484,4727299,3080218,5137481,3278442,5652674,4271173,3651440,9407854,5398066,5810900,6376328,4618100,2321573,4017906,4893233,4662274,3831237,2965046,6381634,4354122,5558194,8447809,10230221,6445291,6376741,7256411,6373143,6913284,6386438,11626819,4971527,4705813,13498813,10086583,8657726,11119829,3497705,3583663,4201677,8270253,5543155,3603013,8750079,5477934,5135988,8269484,7177783,6222896,6316297,6104968,5714471,3382287,5315303,4577976,13780850,9238340,9621160,11287437,5259514,5394515,4793991,13218916,10356728,12934811,11787205,5437004,3081912,4170702,3877318,12049684,10583341,10568871,7202192,6960155,7457136,5572206,6562578,5258679,3829928,4894602,5945965,10706057,9014310,8233089,9872392,9235219,15841100,15681640,19636208,16781544,10797441,6782244,4862106,5258207,4264433,36131864,41208432,35765156
258,C-glycosyltryptophan,Amino Acid,Tryptophan Metabolism,48782,LC/MS Neg,100006379,1777,365.13542,180509-18-6,10981970,9157171,,,151220,122801,118759,137363,211581,187209,201040,167068,88096,125413,110248,136422,133627,133000,204319,233093,229334,243385,196668,202814,239100,138862,118486,125909,125132,165201,173241,177808,191581,126241,140751,164364,154342,175013,190567,208487,190367,113597,135984,112470,105840,158511,158697,134762,110792,158598,125651,138042,201632,188895,141354,142679,161537,139304,138851,190978,160682,163477,241054,257613,207286,233015,166548,225153,176621,131949,158784,126288,149397,122344,125474,144940,216455,274591,133710,331211,155521,131007,138842,163001,180547,169677,206049,123184,148973,187569,192771,154284,163509,163246,175486,100137,108147,107961,164730,217560,190562,190394,132732,189051,139547,138971,170432,162721,205899,157723,174785,159679,241265,237720,141367,177248,188538,174327,131323,176809,133291,226397,189490,192246,214234,278145,222529,147309,162093,139189,173201,152713,156875,156839,139716
2999,caffeic acid sulfate,Xenobiotics,Xanthine Metabolism,53254,LC/MS Polar,100009337,1307,258.99179,,,30777608,,HMDB41708,1500328,,,,,,,,203140,261788,,,,,,,,48819,72236,,,92165,,878852,746066,119946,,,,,,,,,,,,,,,,,,,,34973,,,,,,,,,,,,,,,,,,,,,79798,,,180095,,,88073,82019,,319564,,,,158292,52661,1123959,445629,,37614,673869,282773,69615,,92767,215507,,,,660254,2096149,149047,286224,,34449,119106,75836,,,,,291065,151480,33817,,59971,82279,,4581364,,,,811200,183879,492056,88875,,,,196122,53303,83375,126795,89231,,96300
2983,caffeine,Xenobiotics,Xanthine Metabolism,569,LC/MS Pos Early,849,2106,195.08766,58-08-2,2519,2424,C07481,HMDB01847,74945224,3136050,7733364,25930278,851088,,522404,5255062,22746118,346498,30439750,10950195,5174945,4113603,12843019,,6918880,12539195,,,2666843,19523028,69853024,93628176,214168960,17305332,16712756,36917864,20803112,,,3349545,8958544,5278983,,,,1427904,,,1295881,4349824,18973100,22416436,56611368,1518903,65585392,97163840,3939606,19344872,15399437,22928060,68836856,3239483,19487338,6182855,3405028,2114306,3436864,7121885,15998663,37307672,36354272,5490456,10679463,20003822,2163581,24988474,34941188,36168168,8881403,9962565,28718136,9304861,,22127004,93982840,3844430,27417248,43591540,7169899,118840560,1460895,57060032,32043744,96085704,61414644,28227144,23399692,11448638,8453118,47925068,1694700,6782736,29720940,34388880,153054080,7486314,465073,632895,,1929886,11933057,49752064,6428566,2720138,2757879,1368868,3647616,1504070,24047236,14846970,28109922,52296784,6270336,7062302,20768408,7845502,39767832,,5395871,,1565947,44947388,50252500,7149454,17907212,13439765,9932676,3506365,1061267
1055,caprate (10:0),Lipid,Medium Chain Fatty Acid,1642,LC/MS Neg,888,5090.7,171.13905,112-37-8,2969,2863,C01571,HMDB00511,6446166,6304684,8607756,9282998,5923352,8346484,10956120,13266341,3967044,5136931,5953631,7057712,7185357,10149041,10786809,5121502,6768709,8672677,7522269,5541793,11091491,5942121,4329456,13593054,9189260,7162599,4993690,5446724,7057636,9309032,10333279,9614311,21834408,7513335,5205448,11985422,12308716,5775988,5641735,6435297,15998592,3180862,6722614,9668882,10506390,9393359,12740247,14190237,5964716,6435196,8892599,9893196,11857192,26663084,10376134,10161158,12063951,18589458,5129597,4300308,7097325,5928702,6023645,8415219,7854519,18479290,5031035,6135053,12914507,6070104,4760895,6358402,11627030,7862905,8561667,8212870,6948583,9993183,20838168,7213200,6309806,10629596,7050231,6687075,8237298,10174413,13901709,10208927,5525535,9845003,13545652,5411350,5200572,5746035,13328980,6335974,16461414,8260528,3380016,4787476,3280719,3374448,11620725,8078740,7734165,7819497,7412000,5995241,5136610,9160636,6601974,4815620,7122963,14355976,4969998,9106937,5488979,16873628,8675363,7202359,7473671,29465544,20194100,9315602,4950640,4827341,5254422,5365350,6573836,8415830,53979936
1051,caproate (6:0),Lipid,Medium Chain Fatty Acid,32489,LC/MS Neg,926,2713.7,115.07645,142-62-1,8892,8552,C01585,HMDB00535,629794,518209,596370,854802,846323,716900,782008,911905,516082,741419,510658,847436,798924,612623,716291,938749,903897,823396,721800,757820,814761,1427135,671795,792558,722160,739323,662766,656871,865254,807981,978232,573322,980788,918576,774493,945400,1214525,3079947,1094214,647289,857367,553607,753914,589358,972948,947887,578068,453871,1073717,899676,764638,695004,851436,1026257,720669,708239,1036826,1097208,807812,865883,1232810,710220,836659,687446,645680,1025099,1188764,507420,746207,870469,757928,696499,1228200,969985,917374,611986,766353,705974,755191,916077,1017093,1256090,822683,803696,1142203,1388740,874291,1246337,902251,1029911,857587,830652,,673155,991878,1162756,1507971,3677916,580138,843809,829767,620993,683653,820805,932640,860844,679631,991350,865416,1334842,630085,814564,497378,773062,1362008,1237876,877475,1198947,1150995,1108758,866671,1533800,1379934,897920,894558,1202367,752928,651841,688950,648741,714785
1053,caprylate (8:0),Lipid,Medium Chain Fatty Acid,32492,LC/MS Neg,932,4362,143.10775,124-07-2,379,370,C06423,HMDB00482,1765964,1211975,2312216,1687639,1813541,1413139,3432668,2104842,1001442,1343881,1212932,2151959,2441690,2276052,2627279,2578149,1614494,3283036,3141302,1209745,3132625,3247681,,4284976,,2254794,1351875,1461612,3988118,1926043,2498968,1799960,4153728,1963265,879854,3518029,3611804,2496160,1862660,999585,2781391,1603655,1830075,4436718,2733090,2745002,1902495,2965836,3141236,1592454,2881005,2928473,3171631,5249674,1885976,3421862,2360133,3272176,1754607,1680486,1824748,1255469,2665252,2419710,1698726,6759034,1632516,1790487,3943200,1819221,2138578,3062143,3431911,2984212,1999882,2666906,2551450,3169115,3045832,1697143,2295344,2233801,2502375,2339919,2922832,3313060,4291666,1780042,1286837,1976490,3368447,1789831,1751532,2069266,3430873,2198601,3236307,1230253,1508818,2281262,1072673,1296650,2498602,2009106,1754144,2065617,1998619,1813172,2133321,2903078,2425619,2565962,2383382,3724257,2333395,2700586,2314800,3353106,1919302,2931661,2432092,7086567,6019119,2733665,2595387,1312962,1277793,1929471,2778746,3022407,6719266
47,carboxyethyl-GABA,Amino Acid,Glutamate Metabolism,40007,LC/MS Pos Early,100003260,2085,176.09174,908055,2572,2474,,HMDB02201,442096,381029,477600,402201,500503,368100,468327,403277,406550,311674,532870,360251,337311,358151,408461,491748,605739,520153,538381,570210,775486,434361,384912,328111,424319,334442,388933,429136,532571,299317,383251,380436,344173,498000,333412,554382,451132,539290,495176,481724,409983,394762,466741,377436,459483,503041,443646,511932,408308,400130,475709,354231,353605,493947,399101,313482,423797,363507,384863,544973,491761,425483,508070,486543,432709,659625,498489,557268,549591,497400,394942,389638,590356,609078,303444,551755,373803,343958,279022,377357,382664,442265,448139,329442,428725,430957,543959,607117,626186,511177,382925,341590,318069,390823,434633,520790,391897,518263,376081,561424,417970,438136,482775,420608,393952,445582,382675,304590,506466,401326,400229,505644,573151,509577,466754,514187,390436,633730,559943,494222,492444,521522,445115,409518,399403,395846,631802,481277,426310,336478,409135
3446,carboxyibuprofen,Xenobiotics,Drug,43333,LC/MS Neg,100004171,1920,235.09758,15935-54-3,10444113,8619532,,,,,,,149342,,,,,,,,,,,,,653522,,,,125409,,,,,,,,2878562,177599,37292,,,,,,,,,,,,,,,,,,,,,,,,,,,,,102160,14273559,,,,,,,,17799,,,,,,,,,,,,,,,,,,,,,,,55061,,,,,,,,752913,,,,,,209725,,,,,9328207,,,,,90291,,,106802,,122942,94826,,,,,,,,
1310,carnitine,Lipid,Carnitine Metabolism,15500,LC/MS Pos Early,100000007,1978,162.11247,461-05-2,10917,10455,C00318,HMDB00062,1448415488,1488447104,1449617536,1490547840,1343067264,1341174272,1717928192,1604269056,1231683712,1621992064,1569934592,1471882752,1428595840,1299543424,1457163904,1276347648,1495260928,1796411776,1271877760,1688442880,1505207680,1373793408,1513971968,1585991680,1642332032,1258671872,1383001216,1189445888,1480315776,1413731456,1287050112,1190675584,1439897600,1532278144,1268314752,1722765696,1810004480,1289984128,1368311296,1081822592,1531825152,1394576640,1525836800,1593224960,1309120384,698159360,1436778368,1629908224,1294333952,1435161600,1227319936,1345428096,1375929600,1645403136,1272594816,1357667584,1423952256,1350557440,1413008640,1352896896,1428925696,1400279808,1182751872,1217183744,1345279104,1752628992,1867196416,1839370240,1818158848,1198907264,1378816896,1569445248,1465945600,1610563840,1226798848,1886150528,1661414016,1339279360,1647943168,1647055104,1562859648,1706204416,1130689152,1234751104,1197063296,1351096576,987780352,1689851520,1649641344,1707161984,1594060800,1562345600,1549970688,1472287744,1645701888,1742082048,1903430016,1682595584,1440690560,1349598080,1642313856,1604967040,1682408704,1654321152,1990465408,1887830400,1701988352,1916632576,1602601344,1503442944,1533855488,1432135040,1477886592,1387993088,1533896192,1456669952,1459313024,1764208000,1575986176,2047700736,2250862336,2132500224,2227186944,1427900416,1644527488,1327228288,1447705856,1218019584,1526705408,1582299136,1561830656
2948,catechol sulfate,Xenobiotics,Benzoate Metabolism,35320,LC/MS Neg,100001605,1906,188.98631,4918-96-1,3083879,2341024,C00090,HMDB59724,27122082,2060304,5981255,5905614,2281992,6734594,7532806,5744606,7608790,4643121,3461978,6399258,2662897,2086058,5325963,2215233,1774927,7092181,5605947,1436640,3645406,7065673,3837639,9458351,10291222,17890722,4924852,3756813,6100027,788422,757696,6707031,2560519,1609430,1675400,6043096,4666272,2467635,1200232,1563254,6299966,2491871,3062761,4318525,4087743,7202166,8741038,15202431,2486286,935149,18205132,2121734,2520083,679075,2792413,822847,2105341,2039816,2192955,3438117,7279051,14469610,2247877,2144366,3795079,7874000,11441638,12303390,7098696,6103802,1444381,6369901,8609196,15663855,4294407,23574808,859140,2378860,2954890,9514509,28029822,54963508,3673305,1430341,9572350,14336503,9959809,11216626,11385205,9521227,17776412,7384456,5553232,2208538,5706926,21022560,40054368,7079606,5564688,6872369,5640986,5394822,9703447,8192696,7095757,5040375,8841590,8841169,4132385,2691641,4627799,17607264,8183476,13489803,568249,754582,705040,20733020,8891776,16223354,13692394,4826931,11090675,2278773,9595208,6721672,8386166,11014790,33623068,4981825,6007893
3498,celecoxib,Xenobiotics,Drug,38599,LC/MS Neg,100002805,5283,380.0686,169590-42-5,2662,2562,C07589,HMDB05014,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,90413224,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3697,Cetirizine,Xenobiotics,Drug,54745,LC/MS Pos Late,100009034,1052,389.16265,83881-51-0,2678,2577,"C07778,D07662",HMDB05032,,,,,,,,,,,,6247292,1851334,1758686,,,,,,,,,,,,,,,,,,,,,,,,,,,,2630513,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,117396,,,,,,,,,,,,64458,107944,
3695,chlorthalidone,Xenobiotics,Drug,54784,LC/MS Neg,100006181,3600,337.00553,77-36-1,2732,2631,D00272,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3369798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,607127,3606287,4627222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
2065,cholate,Lipid,Primary Bile Acid Metabolism,22842,LC/MS Neg,136,5165,407.28029,81-25-4,221493,,C00695,HMDB00619,136983,,139295,307839,95117,133383,188068,157241,,,554718,149526,,116109,164834,265619,336831,162593,223934,303536,10127356,649508,,221966,,107126,97457,136735,,367865,265736,167315,126437,99233,167692,121764,3271449,162000,127486,204334,2342734,178216,1136861,1390548,,127008,,,88321,120509,167067,351041,233109,9558277,1696693,67680,129524,419279,1995623,663743,5162173,7896790,185756,371927,308294,2167883,444491,841059,444710,360480,84352,251770,95883,194416,724371,178213,,93995,226849,979336,7362932,17005730,119681,842073,122250,342500,325255,329435,138515,428320,477453,58355,83044,71391,4311213,3700202,495340,807909,51119,119129,295834,237350,477773,1142075,123037,187148,155732,,254297,224375,414518,497553,267611,361589,2111045,549503,531164,206240,283268,843524,677423,372851,287041,261668,127726,167770,140889,101609,406884,,265608
1898,cholesterol,Lipid,Sterol,63,LC/MS Pos Late,266,2707,369.35159,57-88-5,11025495,4937803,C00187,HMDB00067,62497928,80767360,71757032,60231652,68964096,60137028,71327552,73357856,49607052,54491492,39864400,55254288,57215172,43616372,83706736,65098840,63231784,42818712,41623608,58801704,81540136,70427496,59740856,76167328,57082792,54348672,47624848,79812704,93889064,64228872,70834784,65082564,65954752,66927416,52245848,57061016,111257272,64907824,75064640,54376796,59049436,49833408,71972064,63058160,83244208,140120352,71985480,91097016,110510424,90400424,82837472,93063880,72333280,78718016,50691452,47497556,51307848,61049008,46059692,48510696,79192872,63240376,66588088,81800760,63534316,66831280,59201360,65830964,68890000,64507024,65736072,66881864,63742496,73801456,78828096,57956424,90983528,79869056,85528960,90563448,118516792,121535704,73931664,61936176,58237872,94210760,52112588,57365736,53085764,72714344,46761944,83192088,58332148,59746924,114190208,131900056,139901120,127967304,44016548,46724284,44315600,48446664,74319344,62101456,79869056,49213292,60503912,48061176,114270392,125010744,53246064,71493000,57012956,56642176,94204016,55022912,99271008,55890176,54735128,98575480,89415736,105434208,98918096,71706968,61839472,64818904,58718792,83878840,81991424,63675256,66725468
1494,choline,Lipid,Phospholipid Metabolism,15506,LC/MS Pos Early,1256,1961,104.10699,67-48-1,305,149278,C00114,HMDB00097,242507856,171122624,209471760,197530384,361103200,154804384,197899840,145406176,191086176,106954256,130089776,240292176,120074072,189202144,165361248,130593296,208288288,333580896,195818496,188486432,252266400,215123184,105622824,172701968,228792416,298836064,184214896,216240992,223325968,273016608,91757408,133379384,178309232,223922304,113671824,189593280,158835408,283278240,189525680,179735200,246966848,149628960,174254816,143467216,182969360,161253664,171981648,206397664,253030496,146127472,186193664,320355776,238534368,226042464,274114464,166610688,161876992,157238752,294052832,229709360,218697312,239744272,240915072,162521200,189675200,208273296,159680288,201850688,205547264,235075520,214766768,213273360,282406912,162816256,182380608,259603216,211288112,253566288,217610608,234670560,209322272,212632624,263626368,277735424,252462416,357680512,342577792,288666848,265065536,316966944,305408192,152054976,143203648,185290608,189651616,190251664,173156448,179082960,256354336,302464480,225274544,248225104,169622592,232644192,289669504,226935792,288666688,276915008,325450624,339726912,223428032,185437120,289664032,263169568,224523312,260118016,212306992,223904304,211717376,290706400,242939024,293824864,248980368,266820160,243356224,230582608,225136960,256226720,305487680,288584352,232824032
1495,choline phosphate,Lipid,Phospholipid Metabolism,34396,LC/MS Pos Early,267,700,184.07332,72556-74-2,1014,119298,C00588,HMDB01565,12144111,6066841,9682598,17056988,9672860,6459051,6789377,7798038,12422452,9095751,10298959,10160390,7958792,8825400,14042123,10240770,18244388,11983975,4194955,5226165,9539821,9289409,5797635,12753182,8903785,12155371,21194052,13840171,25676326,14641235,9693289,11122801,18523574,16536171,7795151,12969283,7311391,8337739,6001490,5940912,5793382,9959054,10627957,7100633,7904073,6240886,8695064,12680702,10700897,6397060,9756616,15765347,14331144,12695415,9781543,14434983,6986235,11246148,13523878,6701834,11079979,24729588,15575441,6581105,6066184,10513765,5761529,9819520,9613163,9337752,8334147,8603837,9619182,12296638,7977050,10513499,9286275,7126704,10395931,10138179,13220671,10360942,25926078,10566357,12026122,20065920,26631496,14889403,14739298,20135690,46805696,8366753,9633548,8535608,7459795,15694412,6438597,5468694,13995366,20196596,10857337,8693951,11996101,11046568,27807532,12414896,20095136,8286744,8561421,22027402,13927022,10703668,36878300,30735652,10410771,17071240,17700044,21387120,9596781,13276309,11095441,43897784,22420302,10157725,10325229,17645662,9477265,10633682,16180516,9509610,8350636
3168,cinnamoylglycine,Xenobiotics,Food Component/Plant,38637,LC/MS Neg,100002253,3127,204.06661,16534-24-0,709625,618829,,HMDB11621,1414253,988461,1222903,785105,312378,319965,1832280,1286228,,408581,563337,26318,49595,216859,68697,55848,109692,1716015,704101,936997,1812884,219924,62424,51954,688311,2627307,720006,2262346,4019700,62946,46999,369028,371277,,121701,695101,435396,,24468,576317,61383,98023,171376,26206,22278,56472,1274217,1997238,,73591,43040,261005,875437,568821,220894,210745,842114,,,39219,1466812,876953,,,34542,,59194,,,63869,41262,61954,423327,674199,461025,564130,79567,254142,256120,881982,871281,613149,197909,48383,77240,834973,1816087,480247,651154,780874,889380,300188,806207,555782,50843,18223,40385,79113,18683,573365,54929,,215402,309226,418190,305962,641073,1244117,528498,484017,,23168,27509,32405,63239,41337,18419,231962,305033,,,,,170756,487902,213838,40033,144819,725822,,248062
1291,cis-4-decenoyl carnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),38178,LC/MS Pos Late,100002259,1057,314.23259,98930-66-6,,,,,5931088,6475411,7004710,5000753,5730137,7732015,7198603,3883535,2761800,2659170,3540439,6555849,6881634,4872478,3824845,7765495,6872098,24164352,9781536,7831991,7344998,8884128,3569799,7273057,13039758,3524914,3898648,2995721,4875769,4891411,4010775,2539887,3787090,3630513,3114926,3489487,3953862,4231489,6890267,2377345,4311558,2728846,3386607,4529076,9137028,7928242,4623923,6159829,4514188,3880297,5698307,11309465,5161234,8090929,5707339,3362523,2564060,2295981,6172002,8477330,7326464,4814112,5685314,6607985,4186677,4498969,8637113,4546901,6896721,5600654,3183599,6204064,7599763,8068136,4149050,6627299,5931543,5113091,5217359,7018410,7025010,4563055,3507214,5750215,14483407,10798292,14574035,6662619,7694885,7680043,10804110,4413053,5475664,3766060,3888973,4679073,4724976,3887159,7358810,5053712,4286210,9860483,5082610,3653822,6716848,6079972,5834782,4986541,9314790,11888578,9774233,4533063,5833778,4486190,6311856,7956823,4648489,6151208,5399099,7537311,13985462,14617705,11368361,5017858,5562413,4013284,4936243,5880869,3090976,7154226,3428194
1025,cis-aconitate,Energy,TCA Cycle,52304,LC/MS Pos Early,1829,864,192.0503,585-84-2,643757,558863,C00417,HMDB00072,1354037,1569214,747669,1645840,1021554,1083423,1779035,1836644,528856,762762,932325,1002431,909185,1445255,1387413,1319788,1797968,2111185,3009313,2219286,1776131,1243846,929083,1917028,1841396,1247538,1606755,2300164,2008052,715360,995622,1370256,1619221,1028310,882698,2051838,1716121,770115,1193420,1977583,915688,752998,1440838,1645247,2024625,1961977,1293314,1854249,1379798,2305340,888989,2040467,1262987,1444780,1187002,2638775,1839198,1228361,1636702,2110403,1338874,1665276,2177705,1990252,1720896,2401239,2453498,1202776,1505873,1476499,811674,463356,1689771,1185484,798222,1337663,1268264,2387002,2155473,934441,1034371,1528638,1696125,573164,1334810,2088079,2272517,1357534,1119591,1621183,2193537,804042,2029619,2016815,690300,720278,928069,1350345,730500,1281093,767626,1842783,939683,888990,1614257,1305175,1897887,1606952,942818,1659374,767159,1252632,1809464,1985912,1263989,1567550,1697869,991441,1722688,1259998,1658646,1808303,1351064,1411171,1299580,756853,910517,1997049,794482,2094156,2072851
54,citramalate,Amino Acid,Glutamate Metabolism,22158,LC/MS Polar,100000998,3201,147.02989,1583974,1081,1051,C00815,HMDB00426,1951148,1055423,2390570,1051066,1309607,901590,1986554,2165663,2651805,890217,1183778,1675872,1212819,1430312,2691595,1988144,1456635,749901,1446830,2308192,1298953,2354763,404899,1578937,1338643,3779815,1922220,1940180,1630701,1130494,760843,1102722,,836257,590236,1290330,2286196,2220985,1152756,1510663,1610265,734713,752996,1604329,1896813,549012,1548731,1653634,1445657,747707,1120807,3559079,1721247,2165734,2033045,1495110,1414279,1266321,2127110,1015048,1480924,1770776,9208794,1594697,2297175,3961972,5264876,1035747,789432,3292809,1701083,2046853,3367239,2389760,1160363,3097535,1413466,2740282,1985441,1820623,1647549,3798196,1916824,4420590,1305922,2725881,3314093,3930937,1236383,2208605,1206910,3272668,1211132,1419718,5017034,2621534,3563668,3495479,1825258,926691,1499016,2152419,3302454,4464410,2078681,1114493,1410430,1313178,1387839,2289542,1283035,1232549,1373468,2448589,3692537,4427748,3827908,1982606,2336979,2698716,2416526,1779142,1751762,3577191,1873700,2200570,2002711,1752455,2887865,3092806,3359409
1024,citrate,Energy,TCA Cycle,1564,LC/MS Neg,1124,582,191.01973,77-92-9,311,305,C00158,HMDB00094,393137408,495694240,437013152,418477312,395194304,552625088,495299776,539375744,321879904,491553568,419011488,363874848,466919072,383661280,521700544,475927168,522012576,468759008,680236864,589516224,463651680,446356064,455448576,454605760,487648256,476390784,442192000,441854752,352194592,386135104,478021184,449158240,468043328,366565472,412328544,554614080,459027712,417603904,482164352,379678848,373158496,388022688,334247936,385952864,458900288,608872064,474657824,440599264,502373504,534812192,451226880,477230400,422916320,324559904,472187456,512870560,498787872,403240768,435382528,546455296,460881888,502990688,429491488,452188032,445678144,430787520,496332448,395970432,389659072,402628640,422334048,400779520,523090624,540015616,442148832,549754752,425363744,462157632,429179680,424602240,480393664,441668032,457269696,421656032,535387904,495235552,536897792,429704992,443149024,468650432,528460800,367064032,404728864,451046880,385481792,367018720,415079360,422270720,330057568,490425440,399065248,417510976,389923008,410928832,571717312,570324736,540725568,521349504,444687744,387648224,426798688,492747008,406759968,466739712,378714880,406979360,368916576,441206080,493282816,447875488,485176096,451765568,416857408,439568352,453621536,374847232,385247552,427535360,368471712,418242400,440002272
365,citrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,2132,LC/MS Pos Early,391,1520,176.10297,372-75-8,9750,810,C00327,HMDB00904,303763456,249146416,345660992,380072384,280504608,209068224,439298144,345869120,196872496,148108176,272977024,210452912,158416112,254515856,87426552,300618336,347166080,368289632,254768144,409686848,413082784,135896544,202888016,257505680,331239136,166083456,187802352,245793232,300000672,147669184,121317208,228234640,343579840,271779040,226332512,354249824,359843840,269530752,250415696,382026368,197094832,155727648,279710464,294890112,111123592,239939440,279870432,310567168,200855552,171941104,238936880,265718176,296835488,287818528,219749392,139925424,202857088,228083888,227376096,227831120,313338112,295751776,184789360,322973184,302860736,365078784,269201376,458893760,428413472,120561872,150180576,166561952,318785248,267754352,185321776,314112512,170637408,209829904,239927968,300920448,350474400,266478048,229149968,125174256,173091776,170627312,156597504,208555392,217798000,198609216,292619616,177321568,187016240,182764640,199167904,235570064,208689920,221794960,209126336,218463696,240313104,258521040,398289376,331878240,345418464,213344128,203395792,300953472,316361472,247434160,282647968,255100640,307135648,269361472,141504352,125230088,139481968,275158272,178433696,339473024,362241216,303411136,401608608,225149168,247289600,214728080,191188688,245443136,316655296,166471616,95304128
1980,cortisol,Lipid,Steroid,1712,LC/MS Neg,356,4713.2,361.20204,50-23-7,5754,,C00735,HMDB00063,658869,794007,649864,856293,539757,276967,1241734,405314,455165,556150,524028,553240,981173,790994,1532444,783810,659631,985698,894915,774538,596956,1475720,452463,1108575,1509982,874029,1097571,839668,1037828,497552,823295,704678,556724,1422133,934927,900421,1179305,389139,719669,773744,389851,306290,880940,754545,1721242,1426882,571060,999364,2500957,847829,302436,500032,868028,2209796,811635,1152510,910231,1417840,672245,826499,554994,652965,1080036,964343,1138888,913980,936812,700195,784499,212782,413728,393000,1016711,895770,571874,890083,376851,553229,524374,655303,762006,593654,2416117,773433,888101,1241229,895403,819509,739368,1121543,786446,1060491,601441,582281,858310,545742,633627,680507,429116,407380,1040448,504661,741989,954540,1500511,1058170,912052,619219,1302470,1399987,1083721,922173,1439891,1020306,1214412,1088250,1031735,1175660,742283,913576,722608,1101650,841781,1077424,882714,526781,532929,765471,435361,1104521,881222
1985,cortisone,Lipid,Steroid,1769,LC/MS Neg,273,4572.5,359.18639,53-06-5,222786,361685,C00762,HMDB02802,324098,266291,326270,404079,226753,92493,377721,223195,250932,318820,295143,160636,311090,264467,304477,263481,134132,245302,203105,221640,253502,337311,148022,353264,468125,254579,271904,297324,326808,232966,249906,360457,307603,383039,186044,289143,284461,159815,268307,249878,204780,112623,396276,346586,523256,478165,300811,335490,578115,328598,141379,227381,489295,615666,372530,412657,427073,565355,282070,261468,200451,284483,260068,284502,328845,457838,295321,295668,340149,85264,219684,230819,283182,381000,213670,331992,163198,164404,235969,218391,301432,224250,408551,272702,346359,451627,364809,403568,396814,391510,419039,412959,280443,243335,188902,177374,245504,247614,260965,209719,421207,260019,331219,471648,639672,367447,432553,336284,286601,273522,384009,330505,449945,477012,343425,329988,433786,362646,330929,313647,197905,344162,201099,426851,393277,265377,295295,366938,224658,467152,335416
3000,cotinine,Xenobiotics,Tobacco Metabolite,553,LC/MS Pos Early,848,2213,177.10224,486-56-6,854019,746405,,HMDB01046,,,,,,,,,,,,,,,,,,88215,66575,57351,,,,,,,,,,,,,,,139165,,,,,,,,,,,,,,,,,,,,296225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,134005,,,,,,,,,,,,80786,,,,,,,,,,,60485,,,,,,,,,,,,,,,,26436068,15165799,21946484,,2867953,17127616
3002,cotinine N-oxide,Xenobiotics,Tobacco Metabolite,38662,LC/MS Pos Early,100002719,1377,193.09716,36508-80-2,9815514,7991264,,HMDB01411,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,344477,275652,269418,,,352748
389,creatine,Amino Acid,Creatine Metabolism,27718,LC/MS Pos Early,1221,1947,132.07676,57-00-1,586,566,C00300,HMDB00064,560403648,464271264,547104960,590612608,1088710656,587789696,928904704,959364416,523120480,379789344,561664064,888381248,444353856,547661632,835043456,410764960,757443840,330068256,315105376,619641408,592561216,717023168,790272320,882501440,819933440,768866432,675707392,476148352,698604096,818201984,396519168,539306688,639441024,800604096,660768704,1052510272,843429312,993230272,580178112,861176256,665306880,319743552,381528096,250382176,497324640,424990176,247854592,358424960,568574592,595051392,477510752,922387968,831331392,1144429824,635256960,380118368,573815040,487962848,1034337728,364512736,655596352,645814528,1152293248,534525120,683656192,687663552,398617536,650081536,532638624,680690688,934448512,1057530368,449565088,444531616,668777792,383022528,813900544,491519104,712913408,876890560,1008514304,1113032832,925758144,886921088,443077504,897145664,718760512,424739776,440220480,452187552,448990976,730216704,862856384,613465856,969470976,893663872,861691008,755204608,566156992,556575104,521482176,541786112,698399232,539843712,505620192,431530944,489368864,530210496,552223936,628236224,744030720,588896640,984166208,510299808,999306432,878365568,949741952,910905536,628011840,939505792,951561984,950753280,1021466240,759864640,838473280,668349504,663591232,735886784,689688576,762772416,702774080
390,creatinine,Amino Acid,Creatine Metabolism,513,LC/MS Pos Early,275,2055,114.06619,60-27-5,588,568,C00791,HMDB00562,675770368,622350208,602724480,652464448,630917824,626308224,671725504,662188096,482482688,506711072,583715136,508332928,517524448,534896256,633892416,645573120,645264320,698247232,620162496,581250688,605703040,562126464,476982464,532477792,595683072,539513024,501459200,500543232,558538176,549962048,630634624,583998400,562799872,475649408,481775744,601290112,558499648,511372960,525141376,500540192,583012096,595662016,618100416,656833152,474619872,551881472,450236864,503905952,570949568,556968448,512182976,570607104,604196416,564073600,588676992,569942016,522717824,539022720,717161216,698652864,717361024,743195200,598704640,648865280,644059712,646958656,646407872,565031552,594435136,550978560,555612992,561838080,708369920,672579904,551090112,720848960,546685568,527531520,568418048,607119616,577744768,599428160,514775648,512611520,610873088,651121600,591108160,846292352,774934400,857967168,814182016,574478848,567795968,560911232,587724928,620359808,665436416,614373376,649410688,705559360,672656640,707690752,767640448,686593792,732749120,661216832,630769856,590550592,733050560,654134976,790482176,837421312,814179200,909458304,495022880,538675392,442646496,843664192,762896960,559396864,665958464,580178304,559252544,612259520,708871424,643356288,698425728,724905728,649438720,654309632,571190848
421,"cys-gly, oxidized",Amino Acid,Glutathione Metabolism,18368,LC/MS Pos Early,1224,2947,355.07406,7729-20-6,333293,295316,,,1869803,1563752,1506573,2079700,2689166,2395001,2914115,4266843,1531764,1440555,1980637,2554438,2937767,2108162,4870350,3630444,3590517,4181832,2113995,1635966,2167868,1766810,979304,3350033,1383419,2660956,2105210,1742147,1947777,3456811,3833589,2583686,3428183,1280902,885588,1438311,1715456,2139132,1450614,1226724,1131702,914447,2652287,1536245,3304302,2784962,2116266,2584266,3151803,5348304,2099351,3726714,5836747,2270644,1910171,1400789,1139732,1464244,3257186,3710626,9675751,5611045,5145204,2656494,2441952,1185162,807700,912161,957667,3594312,3196117,2952992,2550749,1918793,3092604,2083420,4202109,1372789,3835793,2367596,2901879,3650380,2946353,1603330,3764141,8153527,4205652,4784499,3639974,8993359,5984675,2550555,2617640,2957204,2059466,2196271,2613308,2251536,3210535,7606351,2247360,3864831,2330320,1874951,4180635,2448428,2029000,1574820,1187604,2933043,7156460,4257024,4566698,6488794,4489799,2108477,2326761,2881467,2258111,1733831,1779143,3040100,2074275,2255911,2169172,2192160,1606692,3067827,1377443,1439537,1152650
336,cystathionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",15705,LC/MS Pos Early,310,2270,223.07471,535-34-2,439258,811,C02291,HMDB00099,239600,126876,143559,122185,,,,844472,79368,154550,327833,,,,,,108777,255892,,,,492809,,129032,,,141126,,,,,,,150402,165853,,,,,113568,,,,,128176,46607,74861,,,,83598,157573,772647,292429,84940,,,146186,383176,,55151,,,,,,,94112,,,,,207984,136381,,,60877,,,,71806,,,,,,86189,,,,163399,,,,843745,,,,296645,,,165131,,187770,182344,,,,,,271756,212974,248406,172448,4490301,2678912,3299369,721375,,,878427,366033,800702,,66310,,,175870,,181498,263644
341,cysteine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1868,LC/MS Pos Early,800,1488,122.02703,52-90-4;56-89-3,5862,5653,C00097,HMDB00574,3847409,3534643,3650274,3561594,4352954,4986665,5002023,5455232,3483117,4335391,4810469,4283957,3012408,3044270,6300542,7643145,7559042,3516358,4550513,4535576,4152214,4516273,4232949,2658914,5321539,3697231,3740199,4452189,5141380,6354884,5105399,2767040,3985746,6405896,6136076,8893989,6381762,2898064,3873535,3876035,5002472,5641017,3240823,5344270,3939098,4729910,2987133,3964960,5005176,3935731,4887808,4878371,3719397,5275930,4483523,5510555,7312032,7585890,6743347,6848135,5366821,4562576,4535679,4195981,3748467,6950257,5398093,4194556,5782861,4415051,3584764,5402179,6049422,5062003,3034106,5589497,3924146,4189664,3477024,4109606,4005480,4849220,6082023,6589331,5810736,5086525,5362811,5595915,5128330,4669692,6119689,4586980,2817971,3450205,7411354,5612278,6815296,4750245,4686050,3831044,5844586,5426305,7202384,8891828,5918212,5570199,6329926,6294287,4669114,3908775,4298158,4334936,7154532,6200476,4339757,4208014,3639447,5507288,5498748,6072916,6406852,7658985,5680457,8330098,8284087,5704858,4685014,5055189,5652954,6550214,6396826
346,cysteine s-sulfate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",22176,LC/MS Polar,100000808,2273,199.96928,1637-71-4,115015,102939,C05824,HMDB00731,1509981,1476260,3163941,4108426,2467536,2248491,2223845,3692703,772053,1335068,1254475,2148835,1421486,1398133,2205760,2215069,3149248,2469971,4385070,4196254,3263390,1977295,2694872,2412778,1477065,1475992,2452450,1441006,1798632,1809269,3379790,2161457,2464228,2765231,2278374,3156426,3142239,1379384,739698,2127472,2605928,1976580,2213441,2656214,1909779,3842102,1724200,2217696,1346415,2168659,1815383,1247887,1684107,1871842,1207521,4446486,1662233,2594243,1067729,1853666,1907049,1665775,2660915,2243162,3243413,1487103,2517881,2840675,1663591,1555928,1408418,1404044,1419693,2027246,2296587,1175531,2760106,1740439,2408066,1403540,1059720,1775074,2036682,1087275,1198416,1857166,3711648,1241871,776761,1380237,1807292,1150221,1394071,1193609,1783629,1612055,1616815,3485348,1942788,2308656,1162833,1166379,3689729,3771492,2692353,2549555,2175263,2955167,1623740,1393977,2937683,1853175,2246915,2534299,1641304,978366,2330713,3451804,2844677,1540799,1923060,2998040,2822120,1380415,857606,1643159,1157776,1338771,1090583,1694661,1458981
349,cysteine sulfinic acid,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",37443,LC/MS Pos Early,100002113,597,154.01686,207121-48-0,109,107,C00606,HMDB00996,191394,108804,183366,247241,108283,62553,182418,121169,42149,177748,127868,72167,266415,182429,115507,64580,,138179,,,77041,131619,58262,224552,169421,148847,259437,,141471,106253,88994,180546,165079,149740,168243,80223,121454,127918,,116974,109246,98235,292982,93206,220543,386150,203117,176725,188272,202330,85286,186681,163287,101948,132722,71631,159264,98357,126774,,185151,,227994,251276,286797,71177,83024,86744,139727,98098,192383,107192,117240,199958,165369,129886,376313,64758,252711,183934,239840,191572,75207,84170,194263,306588,235812,145367,138100,185557,69962,,,122149,,81177,100095,125846,128225,178252,80053,105241,147722,99041,341526,285615,130054,131370,199134,194198,190287,105001,,,237035,191578,136058,201957,221249,119443,136708,134770,218026,128818,87600,107455,144669,171090,134224,146805,114394
417,cysteine-glutathione disulfide,Amino Acid,Glutathione Metabolism,35159,LC/MS Pos Early,100001437,2465,427.09519,13081-14-6,4247235,3455404,,HMDB00656,1027778,1609681,1520770,1801668,1314448,3515271,1206815,3589923,1664945,2154136,1452069,1666899,7353354,1622885,6022018,1562809,2123199,8172111,1754126,1475492,2293163,604856,2015892,3158381,3554645,2748387,25405558,1247599,2360173,1276485,1667633,1042420,2340446,1252602,1171779,1754741,1639699,5882456,941209,2029179,357020,1672235,3781559,1063208,299904,442044,2410411,2376643,864439,3004326,1524085,1470539,10123863,978385,1153764,3181251,1398652,2515762,987387,1343787,3642133,1895190,3553801,742913,881158,777264,852580,1191394,1537851,1156273,6640429,2025735,1394869,1422418,1498587,1435385,7533147,58919,462433,848475,3177057,1937598,3958160,883461,1216997,5936284,3731636,1240031,1369205,3735817,4320928,505331,944138,898852,745616,2152570,370716,233737,767176,7740963,565618,703994,1687541,837462,3412289,7795505,2908860,933957,1281627,5430030,4221473,1729079,2442251,2325031,294822,358247,561922,2113123,1562847,1323495,3516372,7045154,3238891,277445,1225695,2441175,1022861,1138071,1289803,914979,970542
420,cysteinylglycine,Amino Acid,Glutathione Metabolism,35637,LC/MS Pos Early,278,2132,179.0485,19246-18-5,439498,58762,C01419,HMDB00078,,,,,54323,238351,167068,569931,202420,,379471,,,,298800,927204,1062170,244536,85262,305273,,,,,,,,,,1278878,434426,,319159,,248295,535979,399996,33057,,,,,,228974,525069,75935,,256971,178490,,248905,,,801276,336111,,,595710,753823,706176,966113,,439546,,204525,413802,195134,,42114,795860,,,583507,,,348510,,,,,,,398447,669143,999241,708554,572675,1102161,763930,793542,1550257,,,229811,1072057,,855862,335919,491704,561179,793463,851271,588177,926205,,,,,,,648155,554170,1428489,1367195,547994,,,491644,,546065,372736,784559,478456,1112757,732021,728330,49899,346668,,,418517
343,cystine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",56,LC/MS Pos Early,279,2000,241.03113,56-89-3,67678,575,C00491,HMDB00192,8536037,7721588,8391357,8441239,5983137,5171730,7158877,4888683,21733568,10442603,13153884,5926531,5955014,4994408,6189163,6481968,6768530,10496535,5559121,5100235,6305939,5887125,6054326,7964995,6292878,5437338,6813268,5251355,5526885,5848118,5363528,5414400,4980479,9310705,13234080,6320354,5636213,5753727,6405092,7437731,5625807,8286998,7229002,5256139,6669427,4476728,6754514,5486769,4227593,4737839,7162915,7238834,4796463,8446774,8545066,7243878,6948489,8952990,6376033,6793660,6385673,4938229,4939014,6801475,7433972,4916348,6481478,8167090,6019148,4262348,3848343,5012562,6335989,7919619,5906705,6778445,8088140,4633450,5904453,4914033,5914588,5701879,5928290,4945703,4272487,5012169,8612735,3914595,4529717,4267907,4863501,3323377,3755812,3687591,6182626,6151974,6084311,5549760,5092955,4148747,4438736,5548131,8401353,8562740,5434723,6361287,5174576,5274427,6594543,6843640,8552251,7170457,5855310,4447924,4683688,6395525,4656069,6949184,6237381,7502873,9316135,10260837,13502647,6281180,4596063,5999654,5079232,6070990,5136297,7726078,9058453
2785,cytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",514,LC/MS Neg,827,1325,242.07824,65-46-3,6175,5940,C00475,HMDB00089,21944,,,,,,,,,47537,34625,63627,36159,19145,30757,27769,25735,50568,46631,30717,22168,,35273,14399,25528,31522,28902,30558,40777,,62904,26768,15430,,23138,19265,32642,,,,,,27183,,,86896,34421,26753,,36718,,15403,28677,,,28047,,,29592,24197,34774,34567,55163,36412,22161,,,26059,48349,,12939,,29731,19160,27461,34961,30861,19269,21543,,,14372,,,17835,27455,37987,22103,,,84574,,,,49362,37311,19702,37328,,,,,39997,22886,32298,35291,35722,38402,29878,44839,18380,19849,,,24677,,,24581,29591,48334,66807,52247,69212,,,,21309,13932,27412,33057,17451
1289,decanoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),33941,LC/MS Pos Late,100001251,1130,316.24824,1492-27-9,10245190,8420677,,HMDB00651,8669162,12986081,10626759,8158775,11676887,14743751,13791580,13755219,4683894,6880232,7681091,23049224,25337468,19342132,14393847,19664316,22375856,66870096,34540444,29967740,17797878,10743238,7711114,19336554,30882774,13176076,8751778,10319028,14821761,7628732,6945880,3843715,9427546,5517513,6704976,12809285,9274610,11571401,15053434,4994410,11701990,8226207,11043928,14358878,27179390,33690352,17875964,17724962,14569062,15829322,9427490,12104551,13307359,14624406,13197619,20708234,9712594,6549726,10361682,18015584,15014102,13484718,10516138,14376959,11354334,12151264,21125668,13543607,102192696,9902960,10382669,13335319,32294298,17346938,10772983,37182588,11301698,20394516,17452772,27695748,19860730,17090338,18875120,14985917,41309464,28477632,36507760,21419560,21715124,28292640,66562584,10083479,13584361,10798766,18443876,19397814,17887036,10536506,8476462,12950223,10294572,8103648,19807336,18132072,21557836,33464412,26310908,14529068,27967776,49080368,16510345,12386768,16829180,12405479,13080876,13228209,10282116,12261671,16220014,23017710,35096748,73112544,98075536,12874874,14282927,11007125,11279398,13066976,24286240,28201718,8416400
1990,dehydroisoandrosterone sulfate (DHEA-S),Lipid,Steroid,32425,LC/MS Neg,100000792,4745,367.15846,651-48-9,12594,12074,C04555,HMDB01032,28344250,30301456,31765978,29117718,61447048,42644364,55149148,51651432,32823712,59168576,49350736,16983934,19604684,26217712,8676721,10462673,7858119,7010338,8709864,9208756,8523652,4133115,3781163,6701772,5450543,22650232,15221035,23291454,32026930,24863318,27587456,21825676,16354999,19952500,9833323,12104202,14463927,27064458,20685778,26958164,63429048,33802848,42183064,45018520,13915389,14553401,7533116,8550282,33630260,36707916,13976968,47237324,64033852,58679108,13053836,12091750,14223782,16396781,46103328,32059554,28136584,28698888,38347992,31490124,29393472,22404086,17218800,20148816,19650188,27055448,26052776,30836420,13308707,19292936,20834916,12691642,19788016,15960482,15969867,22465154,22982536,24538504,26054302,24489506,28002236,32597478,26758036,45919676,59802764,51604480,69836064,10801257,9995685,8006490,9920281,7598470,9019011,7209559,33857648,36983652,42020108,35656648,31269128,47598640,26651778,26661324,32985534,26984708,20601500,15769060,13319428,9765438,9950767,11218089,16253820,12577052,15679796,53624924,50698648,21138762,23047928,27124600,16203788,10976441,11000308,30762176,35127384,35532008,34561816,52244008,43121836
1309,deoxycarnitine,Lipid,Carnitine Metabolism,36747,LC/MS Pos Early,100001662,2052,146.11756,6249-56-5,134,705,C01181,HMDB01161,39863392,35676776,47055936,47862992,38149988,36377096,56960356,45970656,28355890,35310404,44500936,32606994,34461444,26503260,70826416,41005480,56522888,59389796,38130380,38769936,38126044,32030436,28317732,45564084,45466356,39888920,47677680,30788726,36213180,46924992,44404076,41999768,54291160,39548556,24764608,49434232,40141864,51746576,46968008,43327220,34976848,27204728,39084416,37039764,40263880,36849552,44283596,44517864,47382204,49523536,31126904,42956652,47915680,58139584,41688712,35373080,42884924,36557280,45376468,43963936,44248536,48083168,29783570,42352448,36000944,52841932,46042156,42127056,46999316,29478188,46087596,47987732,56435744,52842632,36186008,62338500,46631264,32776658,62785460,53921548,55898592,50735860,40164988,31941042,42897728,49196704,36140840,73964848,57229820,73726336,69462016,41838552,47667592,47280724,39908968,53556756,55411340,44592084,43989012,56006260,43660332,55590612,46817268,47051168,78790048,53384472,49364532,60415196,54449012,52667828,66263592,62213024,62896940,62749244,28994800,25512800,20972796,59209840,52631108,50591436,60883960,61147344,54684824,58454664,67298816,43335920,42410432,51571088,45191312,43094968,28682172
2082,deoxycholate,Lipid,Secondary Bile Acid Metabolism,1114,LC/MS Neg,302,5294,391.28538,83-44-3,222528,389318,C04483,HMDB00626,,,,,17992672,4584692,,3359900,4039376,,,1787905,2396307,1386894,8300660,,,,,,12398640,,,,,,,,11194396,6964808,,,,,,8634741,20585472,2093834,6168892,2291310,,,14271337,,4480139,,,4535553,4523902,,,,,,8668628,,2311206,2507262,,,10205704,8891909,13911266,,,,,,,19107290,6648784,8435417,,,,,,,4802992,,,8212949,,,5141653,11616557,13990568,8499929,,8880172,,9040651,6652687,4382797,,14026197,8603106,10233197,,,,,,,3621674,,,5310197,1979144,2347728,,,,24395722,,,,,,20944068,8878952,8350005,9818716,,,9332144,5508453,5009465,13410940,,10780961
3511,desmethylnaproxen,Xenobiotics,Drug,46331,LC/MS Neg,100001787,3045,215.07136,52079-10-4,,18640362,,,,,,,,,,,,,,,,,816016,,,,,,,,,,,,,,,204034,,,,,,,,,,,,,,,21093,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,271331,,,55358,,,,,,,,160947,,,,,,
3512,desmethylnaproxen sulfate,Xenobiotics,Drug,46106,LC/MS Neg,100001788,2276,295.02818,,184679,160559,,,,,,,,,,,,,,,,,35449528,,,,,,,,,,,,,,,28975128,,,,,,,,,,,,,,,1628290,,,,,,,,,,1159713,,74299,,,,,,,,,,,,,,,374066,,,,1406754,,,,,,,,,1405468,,,,,,,,1089897,,207256,,,,,,51282,,,,,,,,,,34688,,,18502096,,,4148132,,,,,,,,10163218,,,,,,
1114,dihomo-linoleate (20:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),17805,LC/MS Neg,1231,5730,307.26425,2091-39-6,6439848,4944228,C16525,HMDB05060,70981088,82442600,53615596,44087432,64668844,62172984,57889492,54299976,17127160,36017668,38437104,46451716,47256312,46704944,50195568,60764760,53685136,32566606,57851732,50744564,36112840,40736636,60999864,51642524,47939744,88311912,53743632,73245600,41999788,50193940,78398584,84114168,66398972,71939480,61031176,56059148,63619820,41230272,51450232,47138388,68194984,45640540,28754376,43228756,46144484,81348360,59682208,38853844,71002896,69141528,73044912,46582500,94140000,99554744,50755072,94550192,103680808,60466748,42723280,54122188,37761304,27765628,80395520,75768200,81715616,31793622,49733188,48039116,27371094,78548808,70558312,63638660,33657216,60039156,40337652,35865264,50377076,67767472,27907100,61707792,60051592,56382944,77213680,88309384,71087840,76762472,86673424,32936400,59706272,57033004,58682800,40252648,42600072,43709392,47069928,43227904,36274056,47263976,29933320,51346800,33706620,24294316,46865364,72879808,81172024,79860480,80563152,75384384,28046860,52794368,37197512,37129904,38394604,25847750,62483672,66674044,76556568,39558568,57213100,54645888,49828172,79038224,34118808,47569208,44495756,35550784,50609100,48048960,21167632,39704520,47845328
1109,dihomo-linolenate (20:3n3 or n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),35718,LC/MS Neg,100001739,5596,305.2486,17046-59-2,5280581,4471954,C03242,HMDB02925,66266772,63863624,54261440,40042128,48567456,45943200,50465248,48675248,22052388,41646480,46596496,45977296,46984044,56004820,69083616,82528288,75035240,31451104,39832232,43626496,31459144,44469980,58875788,75683952,48792984,83056752,53237104,70701816,47963912,46098940,54879132,62086152,51292720,67773640,45934800,53687792,49654280,37324944,39266152,49517916,56615948,35026044,32906660,41560200,50422052,67887440,71568496,40692224,79831416,68308032,86982288,44925048,83369912,80162440,51246096,72601496,92248104,62392472,44626084,42894652,38172972,24356114,60560556,63682384,81919488,27890694,34773776,49845084,35336400,61586712,55784344,59221788,21291982,40483004,42032016,26267044,48498792,52969400,30099960,55449360,54962912,50148600,51020524,73707208,72412880,68392480,77654512,37626440,50586744,52826920,53535396,48588084,53344452,66186264,49071036,47661700,42025952,56402984,32811570,45902084,40109432,30640756,53062528,58438232,82204128,76067024,84709600,70183168,22188274,31446844,34475312,29787740,32566156,27513142,57186032,57659284,60132380,39866648,52952720,57198668,61705416,75194744,39203668,52467768,47574560,38833956,58671364,55650536,25332396,33563240,30993084
1607,dihomo-linolenoyl-choline,Lipid,Phospholipid Metabolism,53262,LC/MS Pos Late,100009335,1424,392.35231,,,,,,,64339,303334,,106714,,,,,,,,,130778,266325,,340176,,,97347,163911,,,409693,316914,197218,,,,,,,,,,308311,178211,,,145028,,112925,224529,,,,,135817,513495,222279,429719,,104179,,,,,,,,,,90766,,291730,,,,281620,,167521,209944,,,445849,104273,402216,154617,363577,162613,122454,178454,211265,,,145492,,,,130460,,159722,67898,158522,509168,466342,178874,195157,,144609,197040,173226,,,100665,97917,284224,,813272,120951,,,,,,,96762,,,153511,210216,137954,457053,,77469,,101105,,,,
3810,dimethyl sulfone,Xenobiotics,Chemical,43424,LC/MS Pos Early,100004284,832,95.01613,67-71-0,6213,5978,C11142,HMDB04983,250088,260546,446792,482482,4142002,1944114,1395581,718512,334886,598422,263003,371342,1139764,634859,491161,316562,422394,202817,329876,590336,928708,130341,163542,158924,194414,242639,322254,516148,569294,1444299,348335,420464,219909,448230,452347,433644,252913,98316,222995,250192,204045,417483,668658,356789,202000,259347,453230,526296,320427,400371,321578,734243,757974,273399,348757,460965,711200,526519,440834,499818,425331,552848,178342,455675,824820,277072,142010,182875,233403,387390,311280,262828,486223,445821,445694,516257,317545,575547,645531,482840,825968,386246,334294,5437990,283503,163872,328985,449349,516109,368279,482152,206449,228003,213301,247800,527467,415270,429231,390853,316927,452110,508788,541226,382445,454189,395210,340514,294744,650663,310673,175793,299510,248646,125532,146870,191178,186094,1238297,775720,418141,513095,240154,415310,332193,410320,323987,332137,353432,382308,545416,238114
372,dimethylarginine (SDMA + ADMA),Amino Acid,Urea cycle; Arginine and Proline Metabolism,36808,LC/MS Pos Early,100001810,2850,203.15026,102783-24-4,123831,110375,C03626,HMDB01539,57174880,47461168,51888140,60529608,71793672,61167776,80706128,74047040,43445780,47972496,50346280,54140772,43474680,53966496,46237820,56187284,66567456,75656760,65021752,71636832,84399864,59081932,54201700,64532396,70553912,58064896,47499944,53525324,60974288,54205356,46260180,61607836,62546068,56015212,53726084,68887488,64531868,56985264,57275120,52085464,49076488,55352184,60837464,51802988,47243728,58778716,56820672,58705628,67573896,63836972,49371256,52202492,62416884,57034336,63570760,60540752,65483136,64905096,72124488,75657576,76173304,80161920,61108804,71666576,66340688,58556492,58778916,59203624,62751020,48762960,54310808,62125940,71161104,79595688,42054832,83049144,47832320,41577592,45797040,70994664,71160960,72102440,70184200,60096696,64187988,74133072,56184248,70962792,68427168,69152088,71806656,40065040,37788916,38446392,54137040,59046536,60202180,58415928,56429968,65999804,64975112,62812756,78093712,81069288,87869576,70407968,67830048,70620088,77124968,57645288,59396728,62550136,59289036,66492952,58140820,54173484,52886316,73569472,72195376,64517284,67845936,70981856,69226896,60076812,63965056,51926724,58350740,54010752,62451028,62853948,46353452
5,dimethylglycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",5086,LC/MS Pos Early,806,1104,104.07061,1118-68-9,673,653,C01026,HMDB00092,22110988,16364143,22995932,21451160,45870800,23175276,28046016,38943320,23578944,18457664,24917580,41634904,27441464,29445428,29883730,17918348,26694712,37732344,44657652,39408896,29941790,26337160,23721484,14677726,21254968,30628352,25330644,26270506,24101544,19667496,15246716,19297928,24102474,26441912,23006284,27782082,20405252,20553368,19599598,22526504,27178364,27768900,32361640,29489308,24525284,39271376,29615268,25617728,25612902,17775200,20865510,29131720,25066408,32738530,31491696,25126412,26029604,16091267,27041590,28540544,23076176,21977456,21109206,19228716,13434326,39187660,29043080,27814334,38539344,14194959,17573924,20874392,37300520,32675584,31519722,48513156,30620920,25775348,40721280,49065352,35160336,39891376,46369920,15687998,14577834,18170744,14525034,33459322,22621620,23049244,23015202,22011244,20732132,21524006,27418218,27247920,27676240,24063848,29775214,29643260,30392232,26874186,25892742,26320092,42693688,33129574,37733892,30372860,37047728,30470572,31627648,32687312,34622112,36013232,28112298,28115612,25275348,35846596,29977724,81319832,55340832,59029140,47760648,32659898,39168096,35352460,35859832,29426402,27479198,25732586,19055480
3518,diphenhydramine,Xenobiotics,Drug,38669,LC/MS Pos Late,100002732,911,256.16959,147-24-0,3100,2989,C06960,HMDB01927,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,670320,,,,,,,,,,,,,,,,,8228296,,,164199,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4058700,4041078,2036976,4500349,,,,,,,,,,,,,,,,,
1113,docosadienoate (22:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32415,LC/MS Neg,100001182,6034,335.29555,7370-49-2,5282807,4445934,C16533,HMDB61714,1247538,1668890,1275041,1241185,1694760,1527755,1733264,1638410,610896,1046124,1028704,1298464,1202582,1073031,1344887,1498237,1327791,851809,1642585,1630706,1077285,1193304,1656145,1380447,1173856,1769888,1557656,1995994,1426677,1397616,2360155,2444509,2142857,1843602,1676194,1456499,2027898,1343136,1618726,1400646,1788254,1314941,995888,1284516,1491730,2468421,1495855,1060757,2352337,2312861,1990892,1445869,2909147,4476415,1582239,2847528,2737361,2367831,1389472,1596574,1204956,1075383,2538927,1937904,2072530,1114773,1630036,1515697,954383,2204119,1903615,1503584,957944,1719390,1104307,1126139,1528493,1837588,955138,1584648,1486827,1482568,2074303,2277909,1560387,2131927,2368177,1141568,1569748,1700297,1799188,1429147,1129601,1301955,2028781,1464001,1196037,1515526,1023543,1495205,916686,653703,1561573,2571596,2040818,1831519,1788365,1690246,993136,1674021,1078838,1186453,1235429,957929,2215471,2330984,2840271,1053599,1519021,1706117,1540121,2704066,1175409,1534678,1320899,1218244,1518224,1265579,746027,1386640,1552409
1206,docosadioate,Lipid,"Fatty Acid, Dicarboxylate",39837,LC/MS Neg,100002952,5291.8,369.30103,505-56-6,244872,214170,,,492418,164818,357255,747085,332972,298822,452823,315949,300272,213595,450163,268689,106777,292061,491304,197651,146748,628235,259058,347173,378780,130452,79533,259090,197149,266588,152532,171892,584363,409793,181838,312487,534235,412350,207243,185453,268259,326399,332349,185335,533615,153665,427773,409893,423600,218820,193304,149119,219180,195357,586441,717291,463122,933510,587179,117265,390814,326116,344721,330918,437812,219873,266805,475443,186654,300468,,234074,217979,1039619,234232,392626,907070,442529,323538,299494,430232,207077,753543,367640,357840,323466,286102,579964,694759,312231,1214475,892086,1310918,620308,775686,527305,295937,392090,493597,286464,,340557,177210,210077,330487,450954,310125,331701,687042,351724,713718,742644,544718,314067,651353,265016,384192,318908,312643,296410,184864,728791,615531,542534,485210,484341,127391,402707,129015,464874,379477,843503,308667,591762,416560
1101,docosahexaenoate (DHA; 22:6n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),44675,LC/MS Neg,100000665,5525,327.23295,6217-54-5,445580,393183,C06429,HMDB02183,82585928,96092296,68195256,54981764,99917976,98970816,106637672,137460688,22614818,49580904,43580932,67296456,65174544,63198740,89459488,111625160,91493912,42641916,51495536,41391076,31275074,59520776,64067460,86619864,71601264,114451768,60182144,73463552,42327584,63237784,75575864,70174040,62864092,134975360,74979352,105988288,95769280,231771072,161978528,152312640,60928980,33490246,29421472,37809320,202808336,178510240,111743248,108421336,119383048,84906592,81788808,100683984,91059648,110127920,146168816,135145744,112479704,91799448,45428432,36769888,46211440,41189992,47768284,52662616,73576616,43799180,47895344,53345884,41633504,143101120,92037224,99051384,32908556,55585924,60995756,38566176,59041776,74019192,52661460,94252544,106238232,152023648,85545512,65029356,87301344,62472228,83134760,121921632,139497952,185779520,197699248,80154464,76943872,86607848,91609472,112069584,83860240,109034320,34590672,89360384,78985512,63006256,39051972,60807696,126993392,103860688,103689592,85005152,42901148,51676804,61944780,56271040,101796808,97120832,62084000,82863504,85483088,56680856,88084016,54070832,72201704,81205352,51950108,76565232,73621760,60193096,130904336,101588368,18535952,31270388,28472630
1608,docosahexaenoylcholine,Lipid,Phospholipid Metabolism,53263,LC/MS Pos Late,100009333,1378,414.33666,,,,,,,265088,389385,,257014,,,,,50032,,,,111128,140409,159868,304905,128290,,,,,,,149334,193777,,68602,,,,,,235952,243657,329107,161520,238649,306539,434852,,172853,76339,,,292536,128338,267860,315243,228803,296222,97469,,,90763,,131751,133847,,,,,,,180004,,,162118,154700,234320,205599,212994,,,225202,,356268,151868,247429,,237344,263295,353145,,,,,,149983,306497,183722,94011,,69963,317837,490192,161032,150613,,153758,225679,134541,,,81701,153705,163682,87246,722492,97317,,69894,,,,,,142222,50020,57052,146571,,276667,,90096,,153699,,,,
1100,docosapentaenoate (n3 DPA; 22:5n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32504,LC/MS Neg,100001181,5571,329.2486,2234-74-4,6441454,,C16513,HMDB01976,41522896,41759000,27996464,20092550,42856452,45392500,43008428,52700400,11182529,27958896,27466260,38130032,39972500,34570824,43767928,62117988,47590912,22330604,31698268,26857164,16965830,25753778,30535676,42348612,30790932,74099264,33202898,49127104,23177280,27608488,42604976,38057648,30364976,45522748,30269024,39473944,31649112,52069176,48524200,35683368,50407224,23594984,16920066,24730716,59139736,73386288,51713232,31589572,42454248,40524120,48256324,35805076,64577628,60626816,37199376,64241632,62002392,40582168,28989084,25853668,27602180,20328244,50972800,46186928,50812680,12711870,19388008,19993500,13219882,76815760,57899892,56569168,15381698,28588248,21349922,16816896,24770940,35403128,18267972,45164760,42149352,41835204,45066288,62627124,64987836,63974924,72573376,34136236,50282408,63133864,57556064,36188096,38533836,45814104,33974660,35534852,26789390,40787724,14115198,28330292,18904636,14100726,34509292,51697240,53692944,50699240,54719280,45056124,12317259,19116072,23662694,17674800,24851812,19006736,25374896,32367608,34945792,16285887,31888416,31609252,37032408,62291872,21743896,26134318,27049000,21009388,40106156,33425030,9217356,19731564,19947792
1112,docosapentaenoate (n6 DPA; 22:5n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),37478,LC/MS Neg,100001580,5624.5,329.2486,25182-74-5,6441454,4945614,C16513,HMDB01976,14958404,18765028,16942002,11182645,10884748,10383364,10243761,15044265,4782508,11683677,14336853,12967404,12432307,15324350,11943230,15027881,11770915,9174302,14812418,12947959,7112039,7120038,10152412,15345867,10851070,15758649,10454532,13609821,11515524,11066944,11453503,18756296,15399297,11553379,11685860,16485865,14849102,8441764,12781171,10746943,10233757,7716987,7901727,11354896,16071708,16221844,18863104,10579071,27749246,20699372,19072000,13353469,18630210,19429324,17674428,24421574,27626728,18332760,12649276,12080632,9929416,8630644,8402888,12259403,24003324,6692607,7055226,9901188,6364943,13540799,11311672,11846738,4186759,7645617,11314713,6300817,12472645,19439620,9032691,12853745,11942188,12015218,12539697,15827461,16813834,15834408,16230260,8088604,8776833,13782620,14115348,12160398,11148290,14705626,10889267,8982373,7730802,10979437,6994955,13156328,8936312,7543259,13831605,24199942,33872648,28020580,28123926,18037216,8608773,11424700,9391824,9498059,10066055,8857674,14655540,18685364,18187974,11314655,12045401,16262798,17106284,18612020,14185151,10950553,9402690,12794275,14545334,14778197,5589746,8395406,6111057
1102,docosatrienoate (22:3n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32417,LC/MS Neg,100001195,5823,333.2799,59708-86-0,5312556,4471981,C16534,HMDB02823,967275,1121992,797022,,924623,727051,904707,473385,327292,688047,906872,831704,697423,690058,1073485,1411714,1214137,601342,1166698,1132187,582865,827278,1056824,919048,,1325075,842566,1374252,919960,272488,1133154,1565617,1210928,1243226,1126871,887928,1219946,500942,605769,399915,805116,728720,297298,705838,744848,1200170,838851,589987,2074290,1847702,1957771,656487,2349558,2808890,955783,1892647,2349243,1544212,1077769,1110896,587835,,1280396,898066,1376363,697209,959638,923528,608016,1267942,1753056,1104268,468813,748179,269897,574664,918366,1194729,343702,816834,752707,925116,1191698,1820220,1198867,1603640,1740547,773935,1103560,1131414,1338550,874597,738431,1083173,1197623,715982,941783,1096765,861710,1241690,315181,,1031395,1493984,1659918,1305221,1480410,1089883,,439440,449494,319757,740556,352087,1385454,1778139,2394118,778038,788945,1026808,1037893,1923619,699616,1377183,1032558,1000205,891031,876510,397857,663343,747322
1201,dodecanedioate,Lipid,"Fatty Acid, Dicarboxylate",32388,LC/MS Neg,100001102,2990,229.14453,693-23-2,12736,12213,C02678,HMDB00623,299772,288323,603776,818543,569397,660658,614188,919727,157326,176682,228947,256786,302509,343807,592943,187370,222661,776119,833683,579387,1004816,113427,127387,279028,92146,546893,468150,801557,584787,167648,362291,269331,687305,267755,245156,436825,457824,137770,183596,220079,257066,157833,583909,651015,642842,621618,1139649,935836,355055,176534,502421,662204,600971,1498411,329930,675095,650379,1068352,297280,472654,733034,359725,284340,637096,439607,326024,252732,399508,355337,205543,221698,209405,763576,771902,282732,829713,338387,503215,455244,234821,171050,238605,288145,339950,348578,331819,1369899,262445,214940,484907,320719,237239,146120,262942,528474,201749,301645,253682,113554,185823,137048,85261,366512,476346,348762,190489,354472,271158,300340,399543,205468,167268,185732,344072,186862,185828,170565,366187,258654,292165,283847,409225,185003,306696,203558,268568,259072,364998,272794,316268,1805790
199,dopamine sulfate (1),Amino Acid,Phenylalanine and Tyrosine Metabolism,48406,LC/MS Neg,100006360,1511,232.02848,,,,,,34045,36550,29437,49273,63626,55603,,69032,,,39709,,,,63464,55220,50400,69882,57172,57258,78721,,,27440,47647,71011,63255,79114,93393,29889,,51617,,68122,29250,56453,74913,28239,,36160,,,,20730,28898,55585,35661,57687,,,26371,93071,30844,,28994,,89291,42752,,,,,58835,78039,155137,60355,,44680,,,,,75070,93113,199874,556867,109969,42380,69991,,21745,43930,,,74833,41123,,32773,,,374866,,21571,,391069,70305,260608,122308,313484,172356,,68236,55201,44230,53737,43207,70685,35093,75221,35928,92791,120786,92084,94256,,25759,17110,185334,,56731,67078,56376,70343,40910,58849,41394,,49894,79318,58610,124477
200,dopamine sulfate (2),Amino Acid,Phenylalanine and Tyrosine Metabolism,48407,LC/MS Neg,100006361,1556.2,232.02845,,,,,,304314,320130,328140,338402,502385,490640,459619,447476,224201,277522,285402,101735,72578,106777,347030,346307,379417,238646,261245,360826,417516,211540,170455,244368,276053,357243,431868,512932,593357,325208,227511,350846,415725,459581,335568,429753,458397,223474,172265,231743,188221,200687,166247,252852,271622,365821,268829,320438,242832,266501,276333,291066,263456,269725,208350,212401,436009,413026,279143,238220,195776,226745,333063,421013,748917,556774,237486,301606,310180,154441,177487,167980,416846,486663,1095071,1817612,482021,298835,408535,247508,219571,252935,309608,244081,268322,335967,352264,337209,306987,347250,2301498,163595,170167,178406,1249887,372022,879083,646571,1408791,839491,421635,470187,275544,255440,417712,313421,430872,339931,361036,312934,420632,521533,504818,525848,271902,302692,235839,959657,398159,418340,439234,407010,394595,374022,313606,332571,383063,355324,474681,472691,699327
3812,ectoine,Xenobiotics,Chemical,35651,LC/MS Pos Early,100001635,1980,143.08151,96702-03-3,126041,112069,C06231,,916149,2143714,1274406,1185149,2742060,6389232,5057389,1999656,411880,1607946,3248074,897134,694373,2867102,379215,1836064,1713858,534297,1391851,5696578,500048,1044914,593012,1072169,454184,1396082,711369,1110719,820050,1513524,417720,1332105,495273,271209,428961,3586357,2653291,277479,611154,213024,2867766,1226497,2520654,1021694,4374410,2001952,318909,940182,2768778,1059322,728599,3686408,1191092,733861,2594769,1124787,3579492,556056,10617973,1639106,808034,1083971,3213528,1216808,321582,958380,537134,1755844,1134686,381590,487868,4424896,2365855,1260683,692846,1980305,491712,59339,339086,1288367,1780503,4405453,1897505,1321746,569779,644885,687634,5774389,2770918,6766788,1232293,1095395,1638341,557409,504125,2001778,860814,1000821,687732,1088474,1280643,3020706,774992,519036,5423452,2409977,2007896,1721648,1860355,673477,330191,889712,4647324,938201,2591989,737298,1166407,4116009,9352047,5912129,8332145,1617427,454774,1509260,1057459,294647,716721,1708520,1431918,1680406,372282
3813,EDTA,Xenobiotics,Chemical,22163,LC/MS Neg,100001002,643,291.08339,60-00-4,6049,5826,C00284,HMDB15109,759764224,602064128,778363776,844488192,1088899968,1833640832,1178034048,1346144512,830204224,1027892416,1000271936,852150208,798958400,780794112,1009849216,952776384,1108759936,1089876224,1421297152,902901504,989884160,1129261056,1142861312,1023423936,1101137536,702667840,705380352,832503936,1002832320,1276618496,1019461376,1069715520,1100065152,1016314432,802699328,1004587264,994444032,970784832,1025961920,831177920,974196160,893687936,761797568,991802944,989990592,1234713984,669116736,1035822656,1135465600,1135903488,1033020032,1196102656,1079923712,1112950656,1178911360,967242688,1438033280,1053969472,1128479744,1063892736,997653376,1296929152,889741120,1041545024,934431232,1041650560,950791360,997975168,1033768064,1065933312,1042469888,1173860224,1071025600,1124765312,816024512,956082240,801929280,915958464,941502336,1111996672,1106805376,1056806208,1011127872,1106891264,1100686848,1036693888,1268011776,1223586048,1184891904,1058883136,1163358592,944850432,844597312,844799488,1077969792,837511296,1086102912,1119688576,1032934976,1140769664,1169737088,1105622144,1001388544,909941824,1264498944,1113350272,1245833984,1624471040,1126763648,889353408,1072633344,1085058688,1214086656,1160847616,1423322240,1120786688,1147978240,1206364800,1281754240,1160562816,1317840768,1078938752,1035247488,1236945152,1233241088,922221952,1150795648,1064792576,999027008,964210176,993303552
1205,eicosanodioate,Lipid,"Fatty Acid, Dicarboxylate",39831,LC/MS Neg,100002951,5200.9,341.26973,2424-92-2,75502,68030,,,858568,230908,583680,1348118,569096,430105,823104,476206,995262,445896,676516,555315,383549,629145,496848,298301,324674,1237977,182146,567771,764017,260727,223168,396408,297796,472230,397923,339043,759351,1094176,339653,757572,1397557,458253,265756,507389,654621,996330,339646,431666,1105631,302521,1151149,1096247,665981,310328,512178,662977,462618,228373,1110076,2773598,883028,2095260,808190,254780,420644,467417,475989,589908,679850,477739,876728,840350,433092,803199,157595,482191,987456,1696600,320747,473169,1700561,635468,807704,1073368,993111,583762,1403707,717265,1077316,662560,725437,1312460,1313438,838393,1973450,2064657,2439824,1621138,1331604,938218,639750,1062779,865947,1173102,436879,560672,913050,511953,613892,891316,592776,748520,938145,595524,1215659,591394,1971201,1150820,1296655,454381,960742,1008126,760427,796799,460988,839370,1643832,1352811,489168,1159293,505476,993350,360329,930798,1030469,1150288,980520,1132497,733833
1099,eicosapentaenoate (EPA; 20:5n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),18467,LC/MS Neg,2050,5450,301.2173,10-2005-9;10417-94-4,446284,393682,C06428,HMDB01999,15295247,13382894,7541253,7933674,22180862,22783884,22541488,30921856,5103851,9684295,9664191,19646568,14869395,13969029,15560223,18950036,18160048,6629434,8359031,4693066,7093111,14855374,14625488,20887506,17546784,28439124,11107061,14450211,8014279,12743492,18381570,11467165,12891711,33969932,13211781,14928737,13053748,93803352,34734176,31132062,17287156,6623107,7377387,8989285,35653012,31776464,14636453,14536981,18268006,11890489,15503678,18904852,26552852,35408628,23715006,23668284,22951532,21540356,13731443,8295106,9736992,7068391,18702896,13122667,17790236,6256368,7685237,7759846,7580469,37585312,19466356,23149276,7008598,11077119,11003573,5692770,8865366,8741949,10009683,20147928,20505896,30881284,17428668,21738444,19999692,21405004,30375908,28149260,47585780,49446820,33728864,16051299,15504615,19358100,16138257,19120800,18560018,22409632,6404226,15800564,16101083,8155643,18470002,20526796,19224344,15268314,19339044,20544860,5653095,5969096,10782342,7394130,17378212,13207380,9820036,13991147,14061832,8839395,13156704,12755997,15377417,26735072,14090902,17556634,12450075,12124722,39707612,16082554,5886635,8970382,8550416
1083,eicosenoate (20:1),Lipid,Long Chain Fatty Acid,33587,LC/MS Neg,100001335,5950,309.2799,,5282768,4445895,,HMDB02231,86687728,95506848,59773952,48098992,90675832,86021704,86006512,68945880,30488284,59892692,63213164,62502896,58580056,60356960,63502452,67011456,60526440,40106608,73120048,83571936,42049172,44127304,74984304,55097304,51108440,102055224,70607472,83836184,61951188,54220140,88830008,99970816,77330336,92839016,84872920,70342432,73004584,62056504,61225612,65403804,73449120,60933888,33660280,41780660,58785304,95328712,90973440,51439996,80733872,74475776,80426520,49290184,106528832,111783416,66234016,126273872,149952736,80857584,49019824,71905040,50859672,35423548,77615600,65621448,67302456,39458592,64530364,74081704,45229096,81469936,87132008,71835504,44864248,74439112,50711096,46140056,71941512,88049608,31208904,82520632,84421912,75767376,107730112,106330552,76669544,92651384,99153344,45644128,100537472,73460056,88064816,41780240,44581412,47581776,76182976,60568384,48728196,61275956,34046956,67141136,39148552,28225152,76869752,131567904,108600400,99447616,118536896,114020952,26815634,50686096,42795384,54199440,48789392,26362180,69615888,74007144,92646952,40633148,69412680,63452476,55389768,90305624,42852364,53887284,55354704,62763968,107281128,62140052,47769176,53811228,65763564
1993,epiandrosterone sulfate,Lipid,Steroid,33973,LC/MS Neg,100001287,4855,369.17411,22229-22-7,,21403101,C07635,HMDB00365,2513184,2323641,3235271,2664941,16378071,11294316,8806016,11724163,12638255,22435620,18251682,7020299,4612020,3874814,749576,1057823,852128,2593703,2831814,2251969,2573825,124542,87515,178004,129396,2977888,1372566,1708390,1582023,1513375,1446270,1287227,663738,3299987,1585603,2079882,1830982,2903247,926192,2237601,6733820,6284137,3320342,4015069,2094023,1680631,717247,1169185,2464498,2830515,1160139,12871310,13340210,9467779,3910434,3835220,3573102,4292763,8390990,12342858,6154971,6897659,1685405,1773980,1137354,2512672,1943630,3063503,2520498,1702225,1379633,1654878,4102519,6924418,3174947,4362534,2284187,1562872,1897523,2604044,4233918,2885622,4967993,2788441,2239251,2839758,3096281,13660400,17258784,13082130,23018828,1900507,2192162,1420996,647979,577163,777029,549437,3547481,7622039,2367250,1523256,4194652,4884643,4044926,6449232,6433303,5537423,2948103,1397339,1763629,1870278,1983143,3398709,674359,618712,931047,10480907,8016927,1302195,985165,1736362,680356,1203430,1343935,3336850,5525531,2711872,6532396,8993401,7790512
3194,ergothioneine,Xenobiotics,Food Component/Plant,37459,LC/MS Pos Early,100002154,850,230.09578,58511-63-0,3032311,2297320,C05570,HMDB03045,1081036,888773,896630,2122148,2973428,2474039,2436684,7532374,1973518,2250084,1639700,1835022,3881902,1210342,3406560,1541668,2043288,1065796,284706,154079,276316,3001942,2662608,4534831,3518066,1421175,4214078,1294816,574054,1759891,1696582,1209947,2921525,3984404,2552244,1889717,1243352,11073836,4080145,4566568,2454054,1986565,1954971,567095,2655112,2337383,1648048,2008186,2363314,4285546,1247873,4049016,5289023,3190498,3521509,4842986,2403172,1553504,4115591,2790459,5100354,2182851,2849616,588550,345032,4569234,3990212,5234140,2766867,1627108,3492068,1017461,428067,473724,1296097,498189,3008979,741143,1513990,2731076,3078801,2998573,915097,3002122,2182018,7074577,4412878,4354124,3195510,9944948,6042743,2334897,2126017,3442153,2627881,2985908,3291011,3190200,3328095,15172024,3323186,3579358,2912833,2604398,2649634,5360891,1950524,1834372,1009323,2799280,4198640,2054527,1778338,1901887,7490788,2820823,2335449,3299438,2800412,2274328,2391653,2632160,2617049,3708348,2485001,3279688,2648758,3696718,3441289,2964361,2612497
1088,erucate (22:1n9),Lipid,Long Chain Fatty Acid,1552,LC/MS Neg,1087,6355.6,337.3112,112-86-7,5281116,7924,C08316,HMDB02068,3289104,3515598,2839025,2597436,3459995,3226891,3963866,3858620,1873306,2923428,3136485,2697919,2453790,3001545,5046734,2984580,2894582,1905264,3060357,4507335,2513279,2132046,3032673,2589997,2298811,4626036,3253358,3808354,3526640,2301114,4185640,5095744,4334466,3727414,3354454,3470369,4062118,5731431,3637915,3286969,3341674,3133839,2624013,2710157,4096766,4677664,3159887,2730199,4467619,3581289,3798866,2945122,5199811,6517507,2871093,4963965,5243046,4414206,2703707,3218858,3122991,3056314,3499448,2905514,2617410,2905907,2993427,3312147,2953000,3452511,5218925,2856429,2239772,3300218,2855593,2740239,3756566,4955210,2980616,3949629,3760230,5575597,4920390,4123746,3145259,4809083,4320492,3558676,4771392,4250705,5306247,2835322,2618381,2717986,12547184,3432248,3169052,3439777,2066179,3732943,2630295,2295748,3424328,5035424,6118348,3993426,5455087,4633623,2240395,3108112,2183841,2863172,2718836,2443450,3965451,3863133,5284856,3043663,3238068,3929164,2605461,4702285,2748254,3359503,2998576,12264035,17945704,5426556,4177132,2983831,3712735
3196,erythritol,Xenobiotics,Food Component/Plant,20699,LC/MS Polar,100000846,1491,167.05611,149-32-6,222285,13835932,C00503,HMDB02994,1016101,753351,898050,918163,1082692,913709,1542220,1296249,609164,801841,594473,6145732,676298,722340,1316546,1374287,1211871,1493973,1037077,1097152,1562019,787147,493063,745264,730314,1187105,23969610,1009714,1029532,631447,459879,727368,377636,770397,2005500,806340,1004312,635617,756392,939441,726155,757603,565115,740743,722066,698777,624878,810058,565170,732726,691242,1057203,805772,802049,834773,1186968,903863,1217060,1404060,1133903,961931,902180,1360344,1191351,1058413,1029951,1071504,9367164,799078,947820,718415,951403,1741051,134683280,963657,56758840,936534,974196,907052,680355,893764,803031,692167,1303760,1046340,1173699,1491933,2664897,1472169,1210769,1187577,1136565,796466,626372,1519179,1086506,1131471,1198435,948154,912831,954140,1180539,1635989,1398620,1039123,990440,910621,782965,1700595,2553614,1007513,1003910,856911,958989,800342,1067255,938672,627022080,1216881,1072794,1099800,1259216,1234944,902681,879443,1022544,1109303,26570636,1293538,1451564,1563227
1017,erythronate*,Carbohydrate,Aminosugar Metabolism,42420,LC/MS Polar,100001320,2186,135.02989,88759-55-1,2781043,2061231,,HMDB00613,194251520,182369424,188059536,196876256,254777616,198736272,233712352,192925824,149891408,172732176,140945616,186962688,160249824,171628624,229478016,240944880,227137056,228753216,205034864,230902704,261546192,153465392,125251192,136591024,154030496,256653952,333029888,237043152,274307008,133110888,108791728,122033912,111619240,189419424,163920288,199489248,255123408,144076240,158512608,154745296,173836496,194732784,178552304,196812048,186161856,165720192,149326304,186660160,175349696,159094800,140941296,258012096,202717936,207942688,179604944,192408704,171554864,189499248,204227296,192192928,205008512,194214176,275562368,238300032,229122864,244861680,214420192,189012608,186319088,218679680,196101424,199473728,297577984,480337856,180373728,449261024,190038912,204080864,224415296,203316384,187774976,196784928,216091024,209677472,199036576,222453936,220194752,238320304,219243872,219422800,228153968,170320512,152372336,166419216,240787360,202430144,205048736,211392560,192929200,202491840,174226944,203393360,337943584,301457344,200551760,188736848,195506736,176030608,212557472,217704896,169866176,173349392,157324992,189328768,188906224,210185216,193296464,919559808,251713680,228559392,217612944,249704032,217327872,202220640,192419824,279434496,253686944,305398048,267933056,288373920,277186848
3526,escitalopram,Xenobiotics,Drug,40459,LC/MS Pos Late,100003444,908,325.17107,219861-08-2,146570,129277,,HMDB05028,,,,,,,,,,,664537,11663964,10306273,9835439,,,,,,,,,,,,,,,,,,,,,,,,,,,1489998,971916,,,,,,,,,,,759266,,,,,4204367,,,,,13469024,3328518,7638192,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,5388507,5284326,,,,,,,,,,,,
3753,ethyl glucuronide,Xenobiotics,Chemical,39603,LC/MS Neg,100002849,793,221.06667,17685-04-0,152226,134174,,,,,114190,,150896,,209739,371055,,,,,,,,,,,,,,,,,,,,,231526,,,,,222745,,150801,158789,,,,,,,,,,,,140879,,,,186402,1037135,132141,,,,,,,,,,,,88137,,,,,110859,,67059,,40672,,,,,,,,,,,228412,500934,88287,155804,131328,,,,184005,140755,,,,,,,,2046670,,187829,156692,79250,,,,,29183,,,,119541,,,,,,,,39132,,,,57884,,
3872,ethyl paraben sulfate,Xenobiotics,Chemical,48463,LC/MS Neg,100006271,3445,245.01253,162338-11-6,,,,,2441757,1999204,1745432,699461,163834,,1536654,3897354,,,15264,386832,114731,777478,946667,16845952,1865545,,,,153785,178162,,34331,,,,,541616,24364,,337094,,,,,209304,20862,441515,191967,,150144,,,328963,840552,,,,526161,,,1864551,984200,689649,,89371,1130357,,,,,706367,825133,,122678,275285,36091,,104114,1425911,771932,27877,,25241976,,8786832,12840127,614059,122513,,401637,,1385479,4976523,22598180,177300,253455,,,284315,23672,238619,18701666,8291611,10326322,,1641631,,2448695,,545499,,273765,,,,,175292,224913,,,,,326033,44883,,31751,,,82269,864593,30746,,,,,1382566,29291,1725773,408979
306,ethylmalonate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15765,LC/MS Polar,2054,2785,131.03498,601-75-2,11756,11263,,HMDB00622,8131546,8893139,8091207,7875455,13281368,10975803,13298367,11958209,4484715,5582581,5675748,5671317,5382772,5800249,8740717,9322011,10144079,11702632,12787318,14418668,13903676,11974471,12358775,13980998,14159203,8962140,8398064,7387077,7405002,4883018,6885600,6499114,6125344,7477964,8117945,13373617,10807161,4971098,5874428,6733033,7540364,9189619,8630265,8609761,8594752,8849484,10586155,9309778,5549146,5401912,5312046,7192347,6501204,8125019,15177834,17407196,13109579,12205056,8517403,12343201,9654622,8690221,19249964,11884881,11713764,15703519,14415948,12127675,17933824,5763999,6375711,5991364,13218009,13076468,6676243,14684403,8612566,7551737,10314200,9856141,10397725,8933286,10663084,6250142,6444297,8063002,7927492,15586403,14510178,14532521,18652470,5349190,5780886,5661366,16769495,13332252,15425013,16227618,6754937,7993189,6139699,5825745,15452362,17473220,8342159,7580384,7344178,6371528,7721849,7799490,5723330,6346547,5734051,6446531,11383285,11151738,8155761,12976044,12322322,12305187,13104657,17048624,16500290,9322519,7000988,8297288,7694217,7671789,72037488,95564984,70916632
2049,etiocholanolone glucuronide,Lipid,Steroid,47112,LC/MS Neg,100005403,4915,465.24939,621890,,,,,297523,216866,361091,431106,587339,254013,422099,355558,127339,156528,247877,79934,55641,90743,219110,146179,168084,24434,,32045,,,17581,27805,52288,170330,54295,197007,254416,84759,72166,86810,52555,189976,73730,147290,179743,144354,63477,118135,159627,198815,176414,268685,150209,394257,223253,181393,222900,187071,50906,180033,354290,187061,,22834,48079,,349898,348534,645551,651410,164468,235267,233757,62035,70347,78599,132860,169777,208656,172609,191986,212111,178162,151905,189753,131235,119029,144961,182332,147023,381563,83019,107201,121696,115716,254056,434864,378678,566153,89446,117309,56811,55444,74242,111793,64758,260472,210103,189808,135985,136160,251695,70402,105362,134155,48715,683812,514217,,113718,65165,154309,42921,,64603,207050,161670,,,,,70020,109244,194250,274617,277141,554668,816322,509188
3356,eugenol sulfate,Xenobiotics,Food Component/Plant,48715,LC/MS Neg,100006171,3782,243.03326,95480-60-7,180632,157181,,,45946,85330,37807,465357,73602,82533,38682,129378,280809,611858,745057,,24786,16230,3133715,42794,608413,48247,27973,,,56384,,24115,,,,,,107066,,187478,248743,,,,,296596,80926,,82986,38339,109747,288559,,,386847,86794,,31882,,41591,151263,,1928486,92980,895430,307799,2327592,3612242,,2598087,73465,62224,109786,,115983,35577,176479,39969,60374,891664,160189,241827,44690,78647,,39634,175497,204144,60895,69984,,,63649,,,870969,98002,179656,778392,95092,49915,,43378,94376,34545,211427,125688,330563,83873,106391,771071,858874,,,57632,49317,51873,84360,84385,513489,155617,60849,56698,52297,,5198872,63616,110552,41806,53440,25802,48489,232628,,,2637085,35277,44128,
3528,famotidine,Xenobiotics,Drug,42613,LC/MS Pos Early,100003964,2718,338.05221,76824-35-6,5702160,3208,D00318,HMDB01919,,,,,,,,,,,,,,,,,,,2523351,,,,,,,,765932,,,,391647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3532,fluoxetine,Xenobiotics,Drug,44619,LC/MS Pos Late,1382,1025,310.14133,59333-67-4,3386,3269,D00326,,30171828,2994828,,,,,,,,,,94835,,,,,,,,,,151239,,,,14128402,7195446,12630113,33619904,,,,1022823,13661788,13269046,17782238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
944,fructose,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",577,LC/MS Polar,878,2022.2,179.05611,57-48-7,5984,5764,C00095,HMDB00660,53514764,33057408,57972448,49807800,25324576,14888197,33477406,23126834,20959088,25927952,19772322,34783780,38648420,30083716,21582384,31016388,26326490,25810374,12885544,34082212,34807472,22505172,17163816,45111416,49942768,54645472,62538628,24173790,36793280,31907664,27698086,18976376,17202124,28043556,24995878,37567816,49834212,60741928,45647716,28681568,71578400,27579252,46338772,31222772,80077272,65465812,25448476,56265052,24006560,20741920,34131960,75898712,62790568,51668280,63270008,25065344,23785968,31583356,39493624,25379598,41891184,23719808,54969952,18057852,43790388,39497496,33589956,40267440,27919838,83759304,79923640,53463080,35166184,22046402,18088504,37893004,59478740,118722584,84983936,42921632,47449556,53997180,28201970,46055520,26980956,37525736,43659212,40040164,36740896,34511344,16731266,48936000,58128352,49394480,21924862,25076952,26831212,20691524,35539892,22851626,33635312,49219284,120343288,71419368,46255200,28132634,33181382,25336342,23682672,36542736,53370880,29525338,45762200,41217648,20354372,31499632,59989336,34379728,34870944,43712848,23965872,34190644,41120576,73615200,33006796,39618596,32679804,65396892,79626456,70982056,104005480
1034,fumarate,Energy,TCA Cycle,1643,LC/MS Polar,330,3084,115.00368,100-17-8,444972,10197150,C00122,HMDB00134,2148686,2869264,2431225,2726345,1942009,2377009,3177326,3430158,1735302,2255340,2492930,2140923,1835471,1773528,2102614,2971293,2259130,2530970,3625231,3984322,3060192,3037821,1547776,2502343,2662598,2488991,2602442,2912912,3045229,2272000,2256380,2215222,2039668,1517404,1809094,2994536,3109684,1505349,2226648,1584166,2499554,2136857,1797781,3843386,2226726,2391419,2698967,2613295,2677318,2886677,2941581,3617274,3585450,3221857,2458540,3083215,2694282,2686580,3362583,4593249,2893677,3435790,3474684,2554428,1949056,5899296,4342273,2543408,2208511,2421666,2073005,2649183,2477753,3058164,1840994,2982461,1983806,2312530,2059479,2448091,2071829,2323696,2653140,2432723,2972935,2923253,3318445,2779245,2717810,2469227,3114771,105383,3059476,2752277,3046954,2172730,3417493,3361831,2057331,2815964,2042973,2755120,2658030,3930429,3171462,2449080,2982981,2096644,2368078,2108952,2046258,2383787,2069040,2674948,2260669,3466653,3008515,2828582,3965460,2238108,2624931,2623254,2292907,2586123,2334045,2161776,1715736,2111170,2215531,3727604,5780640
3534,furosemide,Xenobiotics,Drug,43009,LC/MS Neg,100004241,3515,329.00044,54-31-9,3440,3322,D00331,HMDB01933,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,430535,458186,344721,,,,375724,,,,,,,,,,,821536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3537,gabapentin,Xenobiotics,Drug,38686,LC/MS Pos Early,100002806,3123,172.13321,60142-96-3,3446;6919078,3328,D00332,HMDB05015,,99827,,,,,,,,,,167910,136027,304735,1405046912,953963968,513867168,192552,,,,,,317137,614213,,,,,,,,,,,,,,,,,,,385819232,,,,,,,,,,,,,,,,,,,480965,,,,71097,1031805,1222603,4226367,9760238,347895,1540808192,1122888960,,1365828992,,,,,,,,,,,245989,,,,,,,,,,,,,,,,,,,,,,,,687935744,944260864,507152128,1706644736,,,,,,,,,,,,,,,,,
968,galactonate,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",27719,LC/MS Polar,100001026,3085,195.05102,299-28-5,128869,114198,C00880,HMDB00565,,,25936,,,,,2003237,,,,2936169,,664651,1909674,566042,887138,,,2009422,,,456523,,1341418,,,,,,828949,,,,1191977,1966613,191398,,,,,3805126,530727,,,,,517813,,,1597734,2869282,,2710745,,,318835,1688161,,,376788,,5326592,,5117785,,1432542,,1831037,4292097,4515836,,,255558,781860,,3785708,,567751,1998804,,,,,,3198090,,394248,603859,2057708,1654056,,,,,3751518,563761,1279792,,3846450,139939,2191013,20646168,883598,643673,195256,412623,,2260570,488910,4732151,,,382405,,,,933203,178348,,,,665147,,2530538,,,288152,7618869,,
56,gamma-carboxyglutamate,Amino Acid,Glutamate Metabolism,38754,LC/MS Pos Early,100002679,903,192.05027,56271-99-9,40772,37241,,HMDB41900,948289,307040,437549,424649,780924,618312,768375,784472,293610,301524,191935,434015,367006,829076,655065,753182,1039420,1119327,1525946,882108,1119422,548814,327917,241185,1291493,576405,554155,904628,1379833,424577,326727,682716,566088,550718,530317,987131,855978,400652,417600,537393,408798,388393,1131531,447619,552461,352297,,771180,687131,701289,,1012482,612052,471675,418049,1219545,768630,718099,904382,772548,878270,1241312,1027570,662274,,845007,1417086,391059,531689,525733,455542,389913,997051,780581,483827,929299,406227,636057,956536,515213,551867,779170,771375,504072,585679,954961,613940,835094,678484,862701,1049438,428718,605177,1028294,631465,614309,686011,856083,517723,653056,480449,1459245,745659,599804,771444,562942,930123,944449,748199,1236056,534308,517866,808032,772592,589444,635001,709894,749090,993205,818977,1085487,1682908,802471,692312,587122,601399,664022,704326,442534,641126,1298216
2861,gamma-CEHC,Cofactors and Vitamins,Tocopherol Metabolism,44876,LC/MS Neg,100002094,3843,263.12888,178167-75-4,133098,117455,,HMDB01931,325783,84171,194625,543855,766756,342972,258670,235925,246622,197906,250031,247688,146439,204123,378942,171962,201080,2464354,312890,941137,623755,1057120,473369,424640,1291660,635392,252441,439734,511863,719160,163293,267631,147472,268457,133167,256788,389558,407947,206014,169718,867395,148703,246874,371008,212154,167286,107360,260000,510642,312679,264579,453881,259330,182989,359659,105260,132167,118955,711433,1027897,325477,695269,543634,334834,171075,389653,121817,241997,357358,592831,319209,426737,973511,549877,323074,645723,486231,263594,783217,293861,359160,992433,541969,445905,481101,377317,397776,532386,736381,636346,214494,221302,422177,390520,204630,405093,285199,259358,480837,350725,309276,828546,724783,557103,303399,181502,251262,322025,1088599,514330,525007,374248,658834,1159927,192019,151937,259535,800685,528400,1000845,1552958,795323,660497,220196,129409,400301,673198,597502,496437,510925,548498
2862,gamma-CEHC glucuronide*,Cofactors and Vitamins,Tocopherol Metabolism,42381,LC/MS Neg,100004243,2500,439.16097,,,,,,39278,,,53752,71026,23217,10431,,,,,,,,44319,,,255593,,53831,44334,72513,23143,21560,65200,56254,14282,38298,39176,54404,,14956,,,,,23548,27506,,,81661,,24647,32972,,,,,44660,,11973,26149,,,29733,,,,49608,70085,32404,44945,80296,21266,22204,22445,,,21117,50324,,28699,112826,52731,30066,77326,74108,26522,74804,,,77286,51129,31147,25315,35031,30905,33996,63624,49008,,,25032,13133,,11088,,,32066,14646,,51535,101489,66802,,,,11901,119500,65199,73475,37424,69848,136115,,,25098,76338,41029,129179,202104,79691,78379,,,32656,75246,46159,29187,40899,58834
445,gamma-glutamyl-2-aminobutyrate,Peptide,Gamma-glutamyl Amino Acid,37092,LC/MS Pos Early,100001502,2380,233.1132,,,21403151,,,498490,586084,545683,450139,1581290,1875495,1029035,1863753,626420,917624,897067,1470394,1050887,691927,756779,595056,780631,561101,747015,631037,508087,613646,680582,321800,1014325,814033,678144,492955,615775,852191,692893,377370,566712,1292911,1304976,1532923,1293500,768403,750760,399397,983075,723140,360135,398546,888073,1308905,376203,483331,1229598,1221973,607781,1035618,248354,907886,818782,1281361,870149,747379,708625,1119453,686810,999172,681432,814512,634364,808612,1584853,588363,492878,623184,709347,848663,692028,802625,476055,672659,606439,500506,288748,1554917,1394918,1039434,1747566,913297,891035,968057,701276,1133264,1895884,1324978,1760830,538300,476432,378215,966727,675528,806114,625673,454321,464320,368784,548038,810625,714297,1141149,1336716,986228,1076659,519101,541866,717286,699151,696537,586551,644916,743429,739897,884068,1044068,925819,950090,1024620,679084,829912,960239,935934,969795,1164611,632945,836445,599362
438,gamma-glutamyl-epsilon-lysine,Peptide,Gamma-glutamyl Amino Acid,33934,LC/MS Pos Early,100001262,2717,276.1554,17105-15-6,7015684;7015685,5378717,,HMDB03869,982217,838550,837992,929384,1540903,1401592,1388865,1190888,950024,1158431,1216758,1715358,1103050,1118902,1202682,1362782,1268384,1382574,1101835,1031068,1435289,1205056,894733,1077783,1354162,1303761,1355961,1183901,1349194,1120656,521541,637671,1218329,1175130,956057,1098561,1059910,872553,832049,659449,940326,1038093,919889,821814,1295562,968607,1084460,981976,1131972,1306944,905933,1115608,1281098,1215661,1226838,1471836,1217869,1052566,1545935,1652328,1859443,1651391,1517445,1812204,1807794,1337159,1310201,1190959,1194747,1106127,1091936,1314602,1504358,1516481,835488,1631223,915032,750739,836554,1007137,1305996,1302904,1285861,1044708,1372815,1557873,1062611,1813047,1816585,1764022,1890504,955298,881840,952690,1511239,1503279,1542451,1278197,1303556,1326474,1054474,1133209,1264603,1106826,1505679,1374978,1216358,1238107,1300556,1071603,1355147,1009496,1085793,580297,1144420,932522,801019,1557629,1403586,1571113,1650044,1697488,1632426,1230982,1523787,997800,1196332,1085398,1163526,1517460,1140123
430,gamma-glutamylalanine,Peptide,Gamma-glutamyl Amino Acid,37063,LC/MS Pos Early,100001843,1986,219.09755,5875-41-2,440103,389104,,HMDB29142,1827848,2083695,1578787,2716594,1225658,2675005,2181612,1858064,4528016,3217445,2870491,2672580,2386382,1861400,2799578,4472409,2809847,2470794,1343434,1183615,1756938,4996284,1262340,2418890,2500138,2282548,1832967,1979785,2029080,3039199,1594407,1006479,1489636,2289442,1655083,1552218,1400718,1326031,2328067,1280065,1759486,1827567,1321773,3008746,3178022,1331370,2156479,1921776,1697204,1813517,3074983,2770782,1935956,2512236,3845902,2637596,2053495,2212714,1999920,3881415,2942652,2331323,2838238,3222159,3064055,2883022,2459663,1345732,1306403,3111637,1532269,2492385,2333888,2198100,2103529,2304676,1797992,1720927,1962115,1647031,2243387,2705466,2181753,2442826,4294722,1780562,3874427,4439400,3213373,3929256,3308310,1846121,1605687,1488412,2614143,2191647,2543829,2731204,1862760,1665105,1300693,2442252,2052243,2265894,3030890,2183121,2337247,2303643,1664789,1929738,3191082,2125744,2026152,3351315,1988739,2613162,1665958,2942785,2905253,1721235,2113694,2185277,1582931,2082456,2031674,1979910,1745005,2412981,1804928,3035241,2220873
432,gamma-glutamylglutamate,Peptide,Gamma-glutamyl Amino Acid,36738,LC/MS Pos Early,331,1775,277.10303,1116-22-9,92865,83831,C05282,HMDB11737,827798,522257,571405,638623,1810779,1798904,1120833,1101156,1143996,969169,1530670,862156,798513,467430,1099899,1338623,1187989,922602,827665,708622,660101,979892,1322956,738306,816139,611471,1141615,672641,1167821,936674,560598,441973,779121,1655771,1398364,640176,918538,648393,473461,455115,381962,758057,613415,220972,573758,734711,677075,674494,748383,1245684,909974,798089,812826,789055,1010053,1214529,1260778,1274737,1159363,1585520,1291078,1054384,722485,825563,679259,962589,1056995,930111,761065,567817,565010,707553,782430,1029060,676654,538992,1087200,543532,587258,507605,729419,618363,685863,608053,600495,704792,1078093,1152842,1511288,1217265,1167937,357340,490631,441264,881808,826099,769521,727985,1116063,1042738,785647,917442,1473648,936779,1364076,860391,1048558,1239936,530998,737080,1361878,894840,1608486,792452,873364,642533,642163,1494475,959283,1092467,1145757,1503070,1448996,710584,1121282,934643,1065059,1115260,1042567,1067163,864677
433,gamma-glutamylglutamine,Peptide,Gamma-glutamyl Amino Acid,2730,LC/MS Pos Early,1140,1430,276.11902,10148-81-9,150914,133013,C05283,HMDB11738,45118096,37257216,37791928,48877112,34766536,44134628,56801244,53989936,39003628,39172956,46700608,54302952,43413208,39262372,48560756,59518624,50716928,55706144,38026864,35002280,44258632,48371484,35226248,54779160,42886952,49271620,40213544,36333056,49465468,37224064,27901098,28010000,45698156,43568816,34020620,43258244,31771080,34118132,36164888,33946576,29183752,37584960,52756604,42508976,35928180,50816968,47525128,47000640,32076734,42281520,35721152,36318480,57860916,42682600,45458080,42048348,37550680,35804312,42879936,74015432,82005336,48193108,45421220,39551792,42002456,32160768,42495808,35632948,41696220,35738448,30446570,39435608,39497928,46896272,50687440,42985400,56462276,33784972,41974704,32503444,47794856,43168560,45489964,25195860,58427884,49227624,51006224,53541256,55096568,59996472,68532392,29557578,37948564,32818294,37499112,40277464,33163440,32073254,37910096,67441296,29989678,41178840,33739256,33087368,60959084,51627492,49694108,40957104,34428468,45456176,64642232,45817656,45473448,62957488,18202148,19984232,17040616,46528232,44740240,36036080,43212288,48085220,38493480,26499756,40674952,33435288,32507484,40996296,31175576,39175816,23573840
434,gamma-glutamylglycine,Peptide,Gamma-glutamyl Amino Acid,33949,LC/MS Pos Early,100001294,1535,205.0819,1948-29-4,165527,145071,,HMDB11667,4150253,5087657,4280081,4754469,4454978,6050090,5523913,4429658,2913176,4284730,3720300,4471889,4385792,4000026,3539136,6224098,4813352,9414300,8260231,8000460,8806378,4886821,4328760,5128341,6420491,7325573,9726350,7682157,7846433,3383717,2230660,3779299,6066390,3613102,4122709,4668499,4325343,3383232,4760555,3537773,2082600,4223130,4553298,4524479,3492378,4630341,5477742,4892760,2679888,3699468,2946553,5009254,8183002,5828660,3078108,3768416,3778699,3172282,5176210,13608243,9840437,8705486,2724133,5168268,3142364,2493587,4341185,2835551,3364913,2838366,3914088,4415050,5840415,5564505,5099128,6726229,5687001,4735350,6518030,2970106,3683839,3410824,4021403,2859371,5335899,4208937,3231603,4424431,4731708,4244329,3707245,3624657,3178722,3259065,3673402,5128678,3973054,4347531,3459607,3853951,3367622,3411717,3393190,3362613,4932697,4657501,3932199,4196882,4373429,3498796,4980510,4784248,4209511,5085984,2051781,1828796,1983093,4010587,3963192,4191952,5826762,4404704,3901157,4267018,4668432,2631232,4028451,3245530,3562609,4086738,2746371
435,gamma-glutamylhistidine,Peptide,Gamma-glutamyl Amino Acid,18245,LC/MS Pos Early,1235,2740,285.11935,37460-15-4,7017195,5380197,,,389681,351172,468103,506196,599799,397840,745332,614644,386073,348566,503441,457636,326265,416476,690692,619213,615620,823035,347778,383817,556158,548777,387118,458603,611477,436047,504341,541850,586214,500248,228442,392731,544629,622695,371871,526164,581504,322638,298264,332836,366738,390633,626484,545131,419618,424769,452402,488607,512676,419945,455225,526432,561688,610421,411334,357145,501332,640746,648491,616541,625557,764651,616197,674555,623328,462030,342986,424500,449837,508458,409506,552662,613572,531449,587342,644146,501242,440050,404176,590624,618298,648821,696434,430860,522175,554542,444366,819263,569401,659696,660581,345955,339058,422451,485820,557146,521193,486891,447447,464145,537171,526706,687247,440598,705556,622624,627658,478041,505160,428788,679503,498012,641839,554691,315554,364854,321254,1067012,727643,504110,604197,626000,511778,532726,556430,355731,515418,445514,438043,564284,405028
436,gamma-glutamylisoleucine*,Peptide,Gamma-glutamyl Amino Acid,34456,LC/MS Pos Early,100001485,2940,261.1445,,14253342,21403145,,HMDB11170,830643,799684,629248,747885,1339566,1373590,1156060,1485255,749396,669294,1059214,971907,791565,678583,1638028,1287501,1276299,1375712,1345836,1157874,1074929,1079474,661726,684674,1037340,810760,795993,764076,786758,1277267,726004,661452,768149,1261416,1128278,1085930,1201343,482872,566699,429579,809902,809079,739735,636943,1243809,1522968,655808,708907,1080634,1077806,643070,1206330,479244,869233,1009551,870402,870788,953812,1706231,1600085,1094619,1224400,1198622,919076,857400,1583894,1122114,776320,657681,734985,670654,750187,1605216,1196702,1018399,1007864,797075,776851,677939,990575,1316024,926312,1466497,846857,1226856,1029809,1035275,1657145,1398353,1618054,1875819,838625,618674,584276,1700849,1203002,1327990,1168169,732420,807325,835725,844031,1667274,1429152,1828774,1282650,1150698,1167104,1076112,700231,1712679,1520823,1961033,1673903,1122669,1377205,1151927,2400797,1773246,1517117,1373253,1365609,1429244,1487452,1321030,1348574,1286936,1584695,1078580,1159575,930097
437,gamma-glutamylleucine,Peptide,Gamma-glutamyl Amino Acid,18369,LC/MS Pos Early,1268,2991,261.1445,2566-39-4,151023,133115,,HMDB11171,1293988,1051022,1190621,1276324,2043327,1661401,1667301,2002529,1129177,1038538,1387399,1617038,993438,1038562,1681078,1291900,1458148,1652270,1335083,1163098,1447778,1523789,984137,1269497,1497353,1499721,1153341,1337687,1396139,1430174,871441,970239,1033581,1770378,1320844,1510365,1578531,1035988,798114,854177,1524741,1190376,1387837,955641,1774392,1581273,957532,1162970,1674957,1339646,1040990,1714489,1246941,1305762,1539740,1195805,1315676,1680250,2216200,1631381,1705623,1698392,1628186,1270022,1524975,2226523,1252668,1267777,1271998,1107715,1023622,1436101,1808371,1576687,1282164,1428003,1161732,1172219,1191776,1722317,1672841,1567993,1799594,1347295,1344489,1756981,1199643,2273800,2113968,2235334,2833481,1255016,1091786,1099871,1724388,1561993,1722099,1539777,1305877,1559336,1289433,1613415,2392547,2398380,2191013,1791617,1678529,1869829,1307495,1003645,1837582,1798215,1993784,1942949,1369550,1609303,1508174,2780927,2208554,1796542,1628337,1914960,1891787,2107640,1828559,1903911,1959897,2144003,1705668,1767524,1591306
439,gamma-glutamylmethionine,Peptide,Gamma-glutamyl Amino Acid,44872,LC/MS Pos Early,100001313,2640,279.10092,17663-87-5,7009567,5373147,,HMDB29155,1179684,1123398,1119873,1231672,1261433,1316807,1605482,1171136,1199771,1244355,1428328,1627930,1108583,1076452,1094703,1229605,1566705,1757329,1026683,844757,1433558,1927336,1108273,1464259,2079211,969711,786053,948309,976010,1665112,948481,1054889,1794340,1245899,777708,1141144,908443,951011,1164967,1073254,983838,1148214,1317548,1368575,917259,960730,890112,1184214,1272392,1083204,1109876,1352718,1247428,1882153,1726214,1385708,1279887,1372566,1345849,1804208,1327070,1772066,1169701,1288879,1481629,2057368,1422913,1144247,1221319,888987,1136155,1497009,1246434,1365809,1360189,1243528,1018571,985838,1326200,1253176,1173740,1188861,1132479,943307,1380842,1121948,1101849,2068781,1590398,1446476,1381252,1082813,955788,933942,1405731,1311941,1473872,1313932,1341362,1401157,1064888,1252024,1503963,1198425,2494939,1388837,1572114,1775384,1234805,1225775,2059150,1561532,1863643,2319089,1027079,1146803,819855,1331051,1557720,1390005,1866401,1592633,1557847,1146585,1588810,1215668,1439195,1417819,1032432,1245755,1073892
440,gamma-glutamylphenylalanine,Peptide,Gamma-glutamyl Amino Acid,33422,LC/MS Pos Early,100000491,2992,295.12885,7432-24-8,111299,99868,,HMDB00594,395480,250600,246859,302318,443017,348191,328341,393810,259840,261023,296527,479155,252566,220706,341203,271947,368782,424260,344439,264715,391663,253590,256763,297468,364340,341202,296717,417509,328556,339221,139000,318868,224683,332054,228622,335646,284347,231523,216586,185202,271601,206781,282189,291497,316268,252610,215344,339631,359592,400361,246917,371790,342176,439270,329525,360741,257613,340115,564313,383242,526207,548510,419131,436410,315253,575222,253123,257062,288707,257671,229628,345256,596900,397107,284686,390491,270018,311187,298609,344846,315377,417057,377629,476349,428420,526437,406996,417813,331959,345287,459456,247654,325941,263409,409654,389084,455839,330872,374547,397785,364226,449350,491758,476730,407123,283787,250174,436799,425845,350368,464432,400376,457981,471451,373360,289434,378441,467213,347202,448544,372618,407028,482829,488571,470238,364626,428768,407987,416784,346437,312091
441,gamma-glutamylthreonine*,Peptide,Gamma-glutamyl Amino Acid,33364,LC/MS Pos Early,100001314,1750,249.10812,5652-48-2,,21403107,,HMDB29159,1816544,1944123,1327280,1685030,2606673,2925297,3244395,2251109,1505860,2127638,3164075,3447571,1792611,1592173,2518537,3384930,3072666,5150069,2613685,1712279,1755776,3131736,1782004,2463417,3316181,1647215,2974295,1334217,2451991,4120932,1398181,1647451,3817168,2472927,2241171,2175102,2107384,1874619,1763000,1995273,1575072,2205747,1968251,1207882,2849951,3883441,2067139,1942456,2053445,3008255,1798540,2600854,2373537,3200229,2599143,2149655,2247184,2739476,2417380,4984496,3351888,3103607,2211197,3105096,3112440,2230873,4124377,1764254,1677718,1098073,1550285,1910873,3877341,3465227,1783491,3077342,1452993,1336794,2374001,2100903,3032186,2159056,2775798,1371910,2237230,1654367,1813641,4043958,3602367,3294147,3691679,1666553,1385186,1189966,2872889,2829684,2454924,2237810,1353693,1961549,1557787,2049147,3071894,2152884,3901473,2447050,2107117,2655267,3213421,2203765,5088863,3690135,4099000,3341215,1610376,1607749,1546819,4340898,3316642,4175685,4222719,3422904,4399362,2157426,2454489,1476504,1986204,2727265,2180434,3271802,1851027
442,gamma-glutamyltryptophan,Peptide,Gamma-glutamyl Amino Acid,33947,LC/MS Neg,100001295,1960,332.12519,66471-20-3,3989307,2302065,,HMDB29160,29344,14488,18435,23989,40361,24612,35051,34287,,,22865,30005,,22970,36861,30223,26566,37722,13274,,20516,24855,15219,18384,25590,27304,,21473,23105,33331,21482,21218,32969,35132,,23935,20261,17573,,14394,,18924,27104,23558,,,20099,31642,24800,27281,18324,,25838,24382,41222,34457,30520,29796,28261,22630,22080,35669,44236,35043,29530,44234,18719,22031,27973,19949,23067,,29885,,29036,18075,25911,25617,,30404,32509,29059,22086,22677,,34693,26316,43384,43048,45207,34278,17991,21324,29066,29065,35631,38248,36578,19849,36989,17745,29677,19821,26637,36955,27437,28876,30076,23323,26212,28491,23456,25384,31056,26989,30463,30867,31332,30574,26859,33084,37352,32253,36195,37012,32149,40207,25592,,24806,
443,gamma-glutamyltyrosine,Peptide,Gamma-glutamyl Amino Acid,2734,LC/MS Neg,1102,1240,309.10921,7432-23-7,94340,85142,,HMDB11741,82826,50416,82131,67949,78446,58669,78052,51787,41682,56105,59762,78339,49229,43028,53013,55442,50620,114230,44411,29401,67309,87261,53059,60930,111331,58701,78112,67868,54581,96758,42121,56296,75588,91109,57454,64157,65235,49747,34798,,57313,49893,65594,45636,92737,68196,54374,78247,57381,71386,54637,58914,68847,72410,125388,95328,85317,66254,69346,53448,55840,56053,78125,95626,65353,188610,74217,70184,72182,34848,41015,63539,75978,83357,75559,58360,62683,58621,82407,59738,57627,73802,44126,54767,57334,76392,86003,85197,61377,78825,57921,54038,54563,55192,122204,151323,185101,158375,73624,53986,48742,69078,73054,85954,98746,69513,59966,76987,90443,68724,93145,77714,89232,100947,69898,72534,54098,91921,75437,94719,110699,112353,109259,102297,92228,62655,89004,85446,81141,68813,71524
444,gamma-glutamylvaline,Peptide,Gamma-glutamyl Amino Acid,43829,LC/MS Neg,100001126,1072,245.11429,2746-34-1,7015683,,,HMDB11172,124593,84620,136356,115411,253894,179045,205876,223285,79254,107941,118937,170915,107359,125105,217060,163880,236116,194451,131174,133824,160605,193030,111744,126898,178991,164805,146023,141920,138046,191873,96103,111751,131918,191255,154776,200638,196866,103399,74833,75474,143328,110681,144672,95298,217083,195793,111523,117684,235366,191851,122717,202280,137695,155771,160793,113604,150186,195584,284771,174029,195866,223685,205003,176982,166701,232217,143202,141869,125208,116447,129777,169138,231946,187619,170803,180694,127360,115906,124380,202596,208717,205987,232811,139230,158480,199053,171906,251882,243011,260000,338203,123847,114478,115177,254436,227901,267222,214720,146697,164859,146309,157387,300834,245123,238255,200737,197830,215784,173788,128666,224622,250445,265991,257273,175845,231145,196703,379593,259373,223304,224859,230470,240876,235627,213381,191600,237406,245240,164983,214063,191190
2867,gamma-tocopherol/beta-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,52473,LC/MS Pos Late,100008998,2384,416.36427,,,,,,6073582,6858537,3649852,2863213,2632754,2502199,3032031,2255424,2018337,1181909,1097562,3369213,3127440,1962708,2588769,4432004,3178253,4578724,1002531,935330,525427,4492515,558338,3034075,2457993,2260879,2609333,2215281,2704598,5637243,2763475,1262710,1186760,1813535,1255112,352913,333441,1305064,2947915,1550388,4087789,2401243,2259518,1201032,4802279,3631464,1268232,2078109,1719612,1666904,2250019,15154446,2837844,7218822,4225244,1453856,4030536,2853258,4957774,2925856,2475540,1082280,4453644,4351152,2031355,1446432,2417057,1316507,794447,3805859,915488,1650593,1958401,1232661,3902192,720743,3863134,2915842,3794940,1532758,1739696,2106982,1868933,5610450,9304674,5084148,8379743,3144523,1024235,2966057,2507629,2630596,1222804,2333244,3794052,2183805,1927371,2762067,4906195,502473,856010,3451976,2404211,1328230,1320309,269170,291473,1015327,9980749,6002149,5258205,1025186,2450442,1991255,5539067,9721824,5737416,3444185,1269359,3748390,4805056,8810410,5815151,5854315,1564289,2337991,1016516,4171544,1449842,2054110,1440009
178,gentisate,Amino Acid,Phenylalanine and Tyrosine Metabolism,18280,LC/MS Polar,100000447,905,153.01933,490-79-9,3469,3350,C00628,HMDB00152,799850,1001990,2407567,1039907,345132,295506,973919,1040986,445021,427858,311403,203754,260002,131723,856752,147226,430429,,51843,236649,197849,236807,73552,315847,8677228,1382421,447593,352532,3072143,50884,237588,997415,645596,163318,318669,324104,91635,183325,192386,379773,72124,243785,1339534,420840,297777,729640,701501,1948611,107869,109058,572523,156278,197154,248745,286882,32210,1062861,627917,169484,1054789,313916,1007934,151230,660556,764833,99111,568566,347524,551083,235926,79047,435275,500966,753948,1212496,1145254,160030,319023,461199,368216,409815,657126,636101,240437,602927,276682,774467,1661263,513925,652324,1059530,457833,311447,345184,970877,1290949,563648,639330,224610,326292,324860,323166,1412389,132252,266296,271190,486471,915369,343507,176614,173425,2493495,596855,478809,,41904,,788236,863915,604053,1629879,669834,632609,246850,636490,327302,94803,554190,1156276,1042423,308647
3127,gluconate,Xenobiotics,Food Component/Plant,587,LC/MS Polar,338,2922,195.05102,527-07-1,10690,10240,C00257,HMDB00625,38281668,27857062,25786362,41699768,35218180,20394040,32179710,19488252,24878188,17493262,20657932,27298892,20626820,28767254,19552184,26219528,32275902,36582360,17141112,33403376,52159720,15444248,13055675,17508508,19712684,40705320,39913648,34449716,39532020,23619018,12537420,15415367,14025842,27276860,23511132,32415764,32955440,38876724,23827248,20257036,40415800,20528384,34087328,21268292,39142464,16075190,23925232,18658528,17317860,18473096,23688200,56392132,20456996,22385116,32416144,20338628,10951596,19367600,43380636,24759394,40144624,35533840,39235968,25256080,22021616,29747942,15282080,18834580,20312128,41475416,32080872,33274402,50100064,34536524,15085674,40842856,36210080,68104072,36179396,35108760,26949848,38700792,28766908,43414024,31160838,30804710,41551624,22017792,26329294,21157984,18460220,41789780,43215488,26574872,17474060,26514386,21975770,22658624,20200764,20547612,18240800,27630088,45189760,32362482,33820488,38032756,32647078,24949308,30013046,52088860,36273872,26560304,37153368,35121292,14528980,25278192,26706440,27093674,34125112,35192792,17978032,33226192,28810540,28427550,23119324,44406304,24162068,41126384,39614492,42179724,33674620
839,glucose,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",20488,LC/MS Polar,572,2342,179.05611,50-99-7,79025,71358,C00031,HMDB00122,1475327744,1329162112,1245353856,1556516992,1268727296,1082751360,1214505472,977317952,1076862592,822855680,904279296,1325338240,1220974080,1094692352,774430592,1092146944,1092739584,820621760,972314816,1118604416,1207305600,1132614016,1127604864,1158103808,1301484544,1548712192,1691171840,1847343360,1551158784,1545876864,1175468544,890960384,853624128,1125329664,1036909120,1093875072,1125113216,1468377984,1260730368,1122725248,1880751360,1189662976,1228887040,1298587904,1785259392,1297568256,1032249408,1079167104,964085376,1145129088,1161439104,2373324800,1192518912,1556200192,1988580352,1434276224,1120172800,1252359424,1661641856,1287379200,1325966208,1376382976,1609694208,1091908352,1103831168,1574668032,925490624,1176206336,1017509760,1790308736,1404722688,1434230144,1615990784,1357690368,847898112,1252143488,1450929920,2201535744,1660421504,1586129920,1165857920,1345532288,1095986816,2054558976,1482720256,1343634432,1834445952,1569880960,1388885376,1260864512,1105398784,1716689408,1633203200,1274992896,1180083328,1047745472,1163737984,1111396608,1544966784,1053875904,1000275008,1267086208,2631858688,2097538688,1877548928,1488028160,1399916544,1640370304,995469952,1585758464,1714225280,1071720576,1712065664,1502707968,1517284352,1670001280,2007520512,1605778560,1757576832,1541874688,1162791296,1495916800,1426322560,1945908992,1186768128,1893759232,1158340992,2065693696,2224413440,2146934016,2121319296
994,glucuronate,Carbohydrate,Aminosugar Metabolism,15443,LC/MS Polar,100000257,3233.3,193.03537,207300-70-7,444791,58552,C00191,HMDB00127,9698331,7203310,9873432,9920427,9540480,4170376,5173167,5456235,4238152,3955654,4551343,7108296,6865364,5573795,15885439,4539173,4725132,8010511,3484682,4383199,5649437,12572528,11059283,7821566,17167192,11716066,7942801,8209578,10111462,15459069,5188259,4735153,4122011,7411274,5265333,4165513,4647165,11838941,4793153,8500430,11781262,9920707,12953240,9387398,9596452,12268358,9188350,6253764,6827736,3692753,4856681,8741213,6182977,11721838,7092494,6205513,5669879,6131821,5626801,5136412,5979765,16365373,11096930,6247214,9462084,6184233,4193171,5869086,6242400,6948092,5022885,5595777,11985839,8898874,5465284,13419237,9050953,9942538,8551721,5725077,6107558,7196778,5359084,6131425,5184037,6908813,8423082,5851428,6892859,6290478,6934852,7593010,9281315,8450846,6428686,5519724,4648567,4507803,7646754,9292247,9287966,6248461,15457106,14792698,4769910,4543249,5824707,4408230,7797268,6763303,8636318,18555060,7886761,11478803,6002697,5765755,7262704,7685709,7061432,10877303,10504286,8626994,9580322,7509134,8585882,11707484,12312360,9627523,8448903,8573608,10697085
41,glutamate,Amino Acid,Glutamate Metabolism,57,LC/MS Pos Early,561,1500,148.06044,56-86-0,611,591,C00025,HMDB00148,255997888,149086912,133536584,327556448,613813696,318598304,268193568,172600080,300837248,226536032,255937536,404412064,158230400,126162664,419849536,175396528,206824464,160901376,135262960,265743168,173016640,250568576,495493856,197214128,146811056,169313904,398941728,361108800,409025120,384987168,187722112,224780624,303657312,590629312,425737696,170935568,330353120,163763536,173541680,166904960,197947184,319780960,220943296,97929544,297056608,220208960,124723576,172556064,406431008,396162880,271868864,277534016,265622800,304706560,274551680,466252032,393567744,390266528,399036736,305467424,294206592,306825632,503084704,225793808,132396408,584154432,295813888,301895936,283305728,163017040,192235072,116385472,292159680,238853136,267840560,141616880,355269248,289073408,284942624,219239808,172196336,199962624,366422208,374867136,160358704,338550080,302604832,343956352,340887712,259750256,300507072,202431424,143375888,140029408,466283424,470330752,376225792,390172736,504996064,298377696,387126496,177417232,755191744,609431040,378412128,215491456,279927776,362170592,188515040,287927072,338391008,257209392,593087616,362961632,540527168,455982944,550762560,347624320,257916576,463699008,230703504,634992512,517759936,593751680,524293344,467876544,520380448,397920640,570190656,462750880,522914240
42,glutamine,Amino Acid,Glutamate Metabolism,53,LC/MS Pos Early,563,1291,147.07642,56-85-9,5961,5746,C00064,HMDB00641,2181514752,1962152064,2018596736,2166673920,1786929920,1811154816,2273451264,2140494848,1539582592,1872343552,1851624064,2366532864,1932091776,1972790656,1685929216,2000118400,1811157632,2535917312,2056322176,2107209600,2350332928,1873532416,1737603712,2046916864,2111761280,2326871040,2296983808,2220857600,2353466112,1983188864,1255130112,1844353536,2433075456,2118825600,1897463680,2282015488,1935919488,1910627456,1979372032,1977303040,1879829632,2288322816,2647981824,2171773184,2161364736,2391975168,2572743936,2303825152,1728482048,2093523584,1810989056,1855091200,2588962304,2109768576,2003545728,2161545472,2142431232,2032744704,2153661952,2524814848,2465873664,2471084032,1882378368,2264588800,2092149888,2153681920,2124707840,1991716096,2246037248,1707436416,1982675072,2229957376,2228714496,2265329408,1947779968,2463513344,2050167296,2204102656,2348239104,1958521088,2222393600,2080646656,2144132864,1691617792,2261519360,1941255552,1840895104,2183415552,2159642880,2212876544,2231004160,1623914880,1887694208,1947183104,1915556352,2234084096,2080015232,2083121024,1867349120,2214739200,1817529088,2042993536,1962673536,2048150912,2509255424,2391179264,2392721152,2167195904,2122150144,1869216128,2201339648,1984654080,2094060288,2383506176,1435244672,1564110720,1321837184,2010516480,2327712768,2063826304,2352649728,2146462720,1941012736,2076324480,2408705792,1848727936,2152903680,2157857024,1721162880,1893220608,1502128256
90,glutarate (pentanedioate),Amino Acid,Lysine Metabolism,396,LC/MS Polar,339,2900,131.03498,110-94-1,743,3618533,C00489,HMDB00661,624054,1449509,904576,696351,448220,831653,1558861,1890581,194075,401742,524776,1562704,3052230,2808379,307490,343132,474180,888120,1073626,1849308,2429853,4733152,6502991,2984034,1864169,483570,953753,600385,455464,2100248,477435,442594,2678247,330391,303500,455121,721408,552287,1329120,1219165,640926,1282642,1649435,3146490,1155331,904990,1261290,557093,846815,808980,621578,437238,873816,2272557,302815,512660,854123,845433,2948702,2743551,781285,1327385,1576955,1958911,776502,3894329,1132062,3695036,2426886,3423995,5033664,881426,546427,478488,1416849,561555,1183187,433639,416765,430097,866610,530880,896971,650560,543973,910880,964361,574078,477149,680009,562059,2628800,960863,938394,2075248,883863,4275888,4116565,3073170,1494982,3914748,4710736,3734255,1379879,630747,713741,803667,513838,876444,713876,1692469,421670,865157,340231,1460931,1540513,2783406,1495208,545217,536103,508323,909315,737250,1433111,266255,927354,311179,634534,724930,551992,1299997
91,glutarylcarnitine (C5),Amino Acid,Lysine Metabolism,44664,LC/MS Pos Early,100001593,2393,276.14417,102636-82-8,71464488,21403175,,HMDB13130,1744369,2473912,1609727,2044657,1786228,1453951,1464222,1350307,1256810,1624818,2236103,2301260,1720667,2055063,2138934,1858173,2746392,2676979,1179723,1574637,1340690,877493,840533,670460,1288786,1339179,1414616,782563,1494449,1171054,1243998,1210949,1582889,1254543,990991,1827220,1186470,1374753,1440983,1121865,1841243,1908698,1760285,2130145,921564,354635,548568,703197,1663904,1285642,1257224,1769726,1095311,1820912,1648062,1454189,1436765,1148374,1984599,1456368,1354764,1404201,1435642,1824834,2047588,2634548,2068811,2364175,4605832,2776159,2762067,2617212,2611735,2461837,885805,3808496,1325672,1381733,1177963,2976099,3087268,2541918,1918111,1931075,2112571,2419329,1872066,5461519,5072814,5956575,4962647,1401272,1499004,1346938,2061968,2525200,2477328,2127251,1427350,1462245,1738585,1766369,4249877,2236536,2714336,2947571,2121788,2332201,3348128,3856742,1797523,2423918,2166973,1769798,1564271,1950328,1298495,2697815,1974304,2728193,3956587,3690908,4584311,2066553,2313418,3970404,4699548,4677408,2075259,2778989,1912339
859,glycerate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1572,LC/MS Polar,1052,2070.4,105.01933,600-19-1,752,732,C00258,HMDB00139,123775000,115637192,136543360,93776960,132068408,111596016,109717664,141862704,73535936,73875000,55181048,107511560,81153224,107687968,71111328,94542976,125557824,53041484,103982352,100564480,122243632,91778728,74684344,38671152,72140040,130613424,121999168,132578432,179628160,68929696,72606096,78435120,71531888,123166912,83092904,135106320,147542976,94603728,97368912,108141304,75574752,84432440,96624792,98072440,72586304,86142848,83667896,100215136,140131424,109489432,103065736,152394032,133010568,97701792,83340048,92991120,73662720,47660276,120285328,107477800,113521336,126943552,110384488,82437688,91553240,137637840,131760992,118875248,106326136,114754512,109372440,123789136,42936296,136748256,104617072,127423904,110634864,118843080,105970304,108289984,120148248,99974208,72473680,83313856,75592808,126440096,97069864,96747448,115810360,96832744,112261952,116204200,104605688,86276288,92309904,107550648,83669776,77074440,90036496,117550176,100396168,105889872,86539880,74432680,124460312,145367648,148515424,131672600,94171584,99551848,75597760,93483288,86315520,88491152,100598696,91970608,91881720,123531104,122594024,83315008,77827168,76906776,63307152,67087320,130682664,79783816,98236192,84744680,114911552,124247984,107545456
1794,glycerol,Lipid,Glycerolipid Metabolism,15122,LC/MS Neg,1254,758,91.04007,56-81-5,753,733,C00116,HMDB00131,2964710,2694793,1522181,1620339,2599438,2444429,2067379,2373106,819023,1127283,1172391,2721335,2451278,2371882,2456105,3321225,2629986,2947348,3576226,2203137,2933934,3842030,2253036,3519749,3070237,3992432,1774166,2184253,1117769,2596600,1810429,1345791,2349729,2690762,2169597,2260054,1951694,2141777,1556818,1243974,2591901,1406420,903406,1275705,3601195,3599165,3183303,1919414,2899168,3469330,2696714,2329335,3288787,3214196,2050347,3260341,2843904,998095,1611839,1286643,1732296,1106147,3726499,3117139,3378145,2330403,1773049,1308258,1153320,2917619,2371101,2813177,2677858,2953729,1901112,2060821,1759686,3202131,1997288,3542208,2369969,3599341,2490543,3717566,3369785,3447477,5795623,1643922,2070810,2045651,2351832,1382828,2834450,2244120,2400563,2044564,3625403,2223053,766241,1577634,1140809,745540,1988489,2066211,2736285,2074594,1460229,1387348,2332002,4034454,1421943,914292,852349,1431599,2483378,3346524,2151950,2521817,2469401,2247895,2816009,2772554,1520502,2930815,2034693,1241855,2076477,1458317,931024,1506407,1178610
1795,glycerol 3-phosphate,Lipid,Glycerolipid Metabolism,43847,LC/MS Pos Early,100000258,580,173.02095,29849-82-9,754,734,C00093,HMDB00126,174853,233154,183940,345715,215495,207862,258233,213026,275987,198575,290125,162777,196014,148432,286527,272189,270094,192489,219629,152822,161091,173324,151696,360785,257032,128099,162830,176837,119480,205268,103914,90772,,171091,160857,126328,169463,188145,240435,266286,273715,153742,134640,212086,358964,184673,236510,178004,221320,163198,223718,249234,197182,139106,220440,135907,95228,135380,74919,156478,143422,51707,333351,112077,260298,288072,166429,164486,190715,310366,338508,342249,229271,245054,273163,183966,295315,174569,432246,234199,310108,331605,96311,278032,290249,287501,259292,349503,241169,311022,139536,314171,157744,281744,220288,112283,336280,333153,185841,137088,287714,328820,212189,291097,163586,305463,162033,192982,256888,106999,250267,283837,,177089,320014,199277,183786,152292,224269,249776,312078,59759,189882,177781,109393,121641,142853,100905,120232,220624,146768
1503,glycerophosphoethanolamine,Lipid,Phospholipid Metabolism,37455,LC/MS Polar,100001620,3075,214.04859,33049-08-0,123874,110410,C01233,HMDB00114,737495,1308593,1303000,957111,1004336,322324,697655,538037,653552,826839,726205,1386465,1236853,1274773,1502720,1176283,1248270,1065543,561006,1173419,977475,462113,789983,1501808,1501130,1341948,1751450,1248360,1080531,892400,1065861,1080419,1121276,880871,1170524,981353,1032101,870547,793239,1029606,1027228,1370558,1503568,1297311,753324,725206,1171472,952785,1132420,992982,1295417,1604757,1510994,1830461,827624,945111,842018,1282610,1215686,1382180,1422146,1073841,1720795,1034180,1338060,810460,613148,1038535,1549549,1153136,930431,817314,707971,858235,1609479,1089888,1914337,1506248,2193438,695322,903826,918749,1132482,1175589,1134629,1561061,1273676,993020,916744,1182949,872452,1261700,1198403,936915,1086316,1335223,1083533,909786,833273,1249372,998316,641792,1111430,1280909,898621,909407,799135,483708,742427,1345716,975876,718441,1113144,1175866,853306,1119882,1083539,971936,908804,1024396,973039,1389031,1641649,1105327,989669,1137639,1164640,859348,1015573,961473,1628468
1497,glycerophosphorylcholine (GPC),Lipid,Phospholipid Metabolism,15990,LC/MS Pos Early,100000269,672,258.1101,28319-77-9,71920,571409,C00670,HMDB00086,78168960,136949296,113002032,101447096,65223016,38925800,96497256,90942704,65306752,143656880,103986944,105314896,110050416,124867824,137020464,227797168,215025904,102576048,84285104,176560368,167313952,161289584,67134720,162205024,191357136,95219320,122655608,173046224,198715664,117344096,344926304,108700264,126085192,110236184,129034712,167114192,1390514688,63387436,115431472,117634240,118881192,152182352,236209472,218145840,166832384,129844280,93951128,113662064,138268304,156563984,179783904,155884352,166860192,179446400,115801024,142553312,133689648,240094336,196098720,234153248,224540368,138066064,180129824,159869776,180620512,131982064,178216512,162392128,211903536,141706048,150683456,140190944,103206848,102256872,104745648,156717376,201962800,214851040,283327008,100777312,178174576,177177184,156280656,136413232,243019584,270775552,152525872,169463472,140556688,185426640,130348400,194752240,104692776,122986592,124636608,195511728,169181584,197600832,97761688,560359552,121498264,153896896,106258736,91548856,147510944,119184472,122358192,89075768,171604208,211404512,115103624,141723872,183174256,205480400,104167728,124677360,121403208,159033232,152242832,102351360,88617528,170430080,167358544,217656256,152769648,141210192,104906320,100702536,94854048,93189688,105120384
1,glycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",58,LC/MS Pos Early,340,1375,76.03931,56-40-6,750,730,C00037,HMDB00123,93787936,117904864,107040504,106024408,75236128,109136184,106139368,90418680,72988864,97807168,81924208,89993936,93170136,90557640,62740716,93037776,85066232,144664080,147607344,153238528,149273264,117991592,99871008,124987600,150382976,133441600,169084896,140148656,141669232,87321504,66534704,92807408,122191160,75556800,87458432,99833184,90621952,88291392,112870848,101045432,61055860,97316896,98914424,108194376,79150176,108214960,124042616,106118000,60126488,90778944,84090536,105177640,161920160,110737944,72853224,77118448,83388328,70031208,107730232,190572304,158182176,150047488,59485620,95604816,73447920,68427120,90487992,77281152,79384632,71703280,101336472,101403976,91990800,107044144,102310112,120009680,119109648,107002952,137260704,68152448,84106840,79540352,83353264,75127416,111134432,96740752,79210112,74848496,85471872,79279064,77805840,90016712,93837808,92577536,73442656,98280064,86368952,90479808,73595144,86800896,77811128,85115760,64310688,66011132,103519760,96818896,90257888,91412192,96308496,83694672,88470016,91201928,80355480,104453968,56315004,63073104,55062308,67999888,81789416,83696016,112302816,96270336,88268776,91791664,107053144,67826488,80128624,77595864,73761640,85826224,56722088
2069,glycochenodeoxycholate,Lipid,Primary Bile Acid Metabolism,32346,LC/MS Neg,1628,5236.1,448.30684,16564-43-5,12544,,C05466,HMDB00637,2245238,524778,3595145,3837695,2612516,4147814,31531622,7915686,2384904,1691456,1401516,1718891,266292,822633,1091115,250386,2623358,3720403,3826042,14042076,1785197,5340301,958235,23074516,1619675,1398464,168998,629931,6415154,3944222,514290,1241481,6131171,3129874,1447384,5044952,1990917,2960532,1996389,2382820,6274890,2160401,5689427,21219524,3126868,3115130,411765,1786175,3210123,1750054,1502067,1125355,7299112,16047844,4603012,1550352,3605200,2376589,4329872,4465341,830239,1701708,4120693,2347928,1072916,38242524,3724414,5785518,5562519,1354534,1492997,,5515845,4475542,1554110,2030641,483973,5797426,13835418,4594796,2678289,2377144,439008,4658921,3555292,5992362,11510782,3917017,914808,1888897,1648913,525568,686926,517279,21578984,4616585,4840329,5843488,451609,821394,2556943,534236,2206307,21035634,7583872,2946545,9093715,6227387,3188472,1615272,13799272,1454465,3043118,21073708,8654084,2675566,1556932,3884659,1799971,11026439,6177130,6925696,5497918,4389257,984538,3428906,2013909,1568263,3079412,450221,5003300
2077,glycochenodeoxycholate glucuronide (1),Lipid,Primary Bile Acid Metabolism,52983,LC/MS Neg,100009264,4806,311.66583,,,,,,146997,76029,121003,146299,581651,368849,596365,245802,952563,1060696,925053,582825,1524952,245771,536329,56201,,39914,,130268,37848,433576,372037,628259,184805,28746,29670,,264419,382979,217157,200910,358238,319513,111695,333099,315962,296125,205045,244668,588180,262749,962570,949240,500615,900487,146797,289862,863905,556662,424634,1781476,981478,2029248,774804,233231,282119,279051,107534,277504,289651,535918,664875,454512,639791,408642,201589,170808,68969,187002,148703,154784,575396,860185,434874,457935,173386,3022013,1112837,126631,210909,202472,122463,79078,277288,194521,348863,6167255,5570544,4385131,5680249,372901,338238,219763,97168,166178,106602,190025,84603,183976,98762,,258165,410057,410277,326195,643610,583653,211599,132524,345456,174671,303566,530248,416566,194490,147425,930261,850301,1200618,736628,415112,808702,347563,210136,383860,201645,699817,269922,334035,450692
2079,glycochenodeoxycholate sulfate,Lipid,Primary Bile Acid Metabolism,52974,LC/MS Neg,100006641,4820,263.62819,,,,,,767770,436735,1379306,1817660,164565,301034,2846938,545136,198665,406609,1110516,174884,226405,155050,83714,419773,1127468,564450,621712,1880258,969360,1187675,388047,2720927,1450263,116160,,38842,415723,635975,880909,907474,3792045,241801,635313,691157,510819,644639,779465,1815072,917184,1002656,1039527,3293192,689263,4028605,588430,605959,942762,640753,752806,665125,1159770,2331334,921006,557198,361357,282517,333745,526884,409074,757628,228121,936233,1135186,2412550,4477143,1302139,1452123,,,,491598,1855990,195325,507857,64581,1433268,608972,422379,283323,237369,48367,220222,221908,151246,773693,399496,158221,144071,104781,26960,259315,98501,403422,314741,343246,355841,430510,489526,331471,74372,1154402,3734791,382648,175859,240677,146710,600997,218760,490934,470252,192015,684119,1791230,859045,712119,1074526,1157685,512195,385775,291295,541465,922735,196531,200905,140961,171783,398544,100685,363158
2066,glycocholate,Lipid,Primary Bile Acid Metabolism,18476,LC/MS Neg,342,5163,464.30176,475-31-0;863-57-0,10140,9734,C01921,HMDB00138,210126,,291555,750558,442199,1896367,6676901,1745772,821286,1371782,669440,499289,53978,67947,143385,114679,345889,302707,564755,1867268,869353,1550049,353284,6504376,220808,416257,,51380,1079241,1961425,225030,211245,847857,531889,244878,605664,296767,2215539,928068,5213529,2425116,695362,1559502,5738966,1442902,915529,42493,712730,2136807,744849,391325,210068,1637676,2574157,1583931,318068,418879,338613,964197,1256042,485003,1537734,938416,482146,502103,15459768,1349733,1456017,740403,176197,153270,103268,775446,780149,834803,112179,117109,1985796,1893462,638628,364996,360016,78291,594514,426412,570574,810014,573496,127708,297893,313943,449772,835463,284534,9412436,2097189,3741974,2281453,201816,514887,248751,149589,1095714,4462036,954914,245296,1327152,1005908,1825053,744770,1569927,360490,595475,2592487,6185801,1886315,1080843,846736,657157,2050994,1322329,1630528,1619034,2520276,513783,1012929,640737,639021,692973,70830,965865
2080,glycocholate glucuronide (1),Lipid,Primary Bile Acid Metabolism,52977,LC/MS Neg,100009259,4533,640.33385,,,,,,,,,,65585,,,,,,,,,,,,,,,,,,86494,,,,,,56020,42050,,,,434475,113969,,,127154,35096,106857,,,,,,184601,526027,181925,1459900,413318,231960,44854,,,,,,,,,,,,,68454,,,,,,,,21230,,,,,,,,,,,,122019,,74095,86043,164868,,282895,,,,,49171,,,,,,,,,180572,271446,479791,255594,,,,,,,,,,,313659,102232,787895,45225,724713,,,,,212872,,54140,
2112,glycocholenate sulfate*,Lipid,Secondary Bile Acid Metabolism,32599,LC/MS Neg,100001989,4750,254.62291,,,,,,3263982,3144998,3336198,2423129,3826470,3597908,3123656,1648177,4064520,7498889,4557887,5357366,4984319,2593348,2595899,3536600,2696516,3762300,2858625,3517178,3623367,6272370,5886119,6533899,3135417,1536886,2816637,3491047,3354572,4304325,4828992,3639420,3612864,3863697,3567384,5099234,4310012,3745317,4985961,2332563,7344963,5506176,9357440,8729051,2976829,6199919,2208565,3015705,9087388,8543695,7193271,12403554,5943585,11434169,3307011,2548020,3172166,2048748,4288286,4795197,4013501,3501740,6035668,8256703,4223024,4383121,4884644,4524490,5209509,2544182,2255856,3334368,4939384,7295108,5750295,4273732,4628526,14028969,4960266,2582444,2748500,3366557,1884751,4107053,4570061,3831333,4923910,6540610,6679146,6713663,6871639,3885304,3361129,3730993,3374240,4653493,3439732,4530603,4253853,4764947,4130777,3679021,2850043,4250869,3150575,2193580,2624675,2528431,5588862,5935138,1353750,1863093,738857,2373324,5487698,5189260,4514195,5418392,5843795,5067638,4644400,4854880,5719691,6964973,4998399,2501318,2519934,3219900,3310626,4007936,3283397
2084,glycodeoxycholate,Lipid,Secondary Bile Acid Metabolism,18477,LC/MS Neg,100000436,5281,448.30684,360-65-6,3035026,,C05464,HMDB00631,,181229,,,5045542,6666856,,4791455,7914711,1805287,1970693,677488,366439,533999,2049743,121497,1094932,,1029780,3910470,1782356,740616,365919,16517429,599011,439328,98926,160368,10965111,2960765,,385824,1266575,6113813,565432,6859745,2355747,4310667,2602812,,,608120,4978979,,2332062,2303401,,5176048,2367049,1096305,2170833,2036613,3394960,9069910,8705556,535870,1467085,2200258,,4569970,1384862,3670391,3285431,1666395,1948902,,,2618298,914568,1443937,1917293,2831621,2601630,,769887,536041,282871,4120727,9260114,1227713,,765909,251049,,3628628,3293709,4443782,2683285,1245127,1070934,4080871,1227871,2174127,1322929,,4645903,8482619,5721661,256939,508326,968164,104460,923614,3421912,2370161,1870375,6728251,7631245,2994020,1942724,10635524,939648,1592533,16989016,2827955,355131,,2446782,2114370,9256384,5785961,5266284,8728501,1008689,597110,2810686,,4051633,2064021,1401504,5931944
2118,glycodeoxycholate sulfate,Lipid,Secondary Bile Acid Metabolism,52975,LC/MS Neg,100006642,4875,263.62819,,,,,,425428,747962,338646,1028651,967001,966206,2199167,939928,1875901,1406302,4357968,262044,672465,472964,319399,287321,1112709,792126,341035,1199285,941230,536851,314344,3700981,998740,104468,,,1231366,603179,680862,935098,2058866,787526,959033,3232114,678133,1528292,1277164,3654099,526516,639124,1222535,2990885,833789,4523949,1156645,2165905,1847046,1117352,3669211,2624945,1857640,2132113,1999291,473213,525056,376315,,904895,1030421,1955303,680667,1521316,4892831,672175,1325805,825179,769925,79422,108844,144684,642591,1487083,370222,527375,158435,3353456,1449748,194746,221024,148736,98456,53407,455871,318368,808512,1561240,1570876,737677,1460915,197157,947584,504622,,355060,404932,337254,177665,508283,310173,,567108,1321470,477725,554218,609393,783161,480407,371441,760921,323319,254459,1422956,613162,115278,201949,1373262,2722409,1168714,740689,360407,1370434,305135,253983,257832,98649,638084,924315,427657,903495
2103,glycohyocholate,Lipid,Secondary Bile Acid Metabolism,42574,LC/MS Neg,100004083,5020,464.30176,,,,,,76721,,407189,750685,,149123,356683,100238,,,67669,,,,,289203,472650,37257,93267,586576,233046,81270,,1068163,45502,,,,,,,67149,474109,,,78174,,33667,63266,627672,,,96611,166433,,209804,,,,,29458,,49590,,26514,,,,,,,101384,,89396,44967,116137,164122,120734,43409,,,,65551,157182,,,,103798,106093,25025,33192,,,,,,,,,,,,,,24853,,,35071,,,,,,120613,,,,,151660,38213,70041,48151,,100542,,,,,40386,121912,89616,32912,88555,,,,,,,,
2089,glycolithocholate,Lipid,Secondary Bile Acid Metabolism,31912,LC/MS Neg,100001064,5357.1,432.31193,474-74-8,115245,103116,C15557,HMDB00698,78594,,,,164180,60351,68403,195123,,167085,,,66254,,158951,,,,388969,85424,201046,,,106407,,,,,398137,,,63884,69606,280758,58575,243392,193737,,164810,,,,100228,197151,,,,124312,196140,114034,,79694,75941,116531,399036,,,,,71043,75351,,125266,,,,,,,,287203,228927,94820,,,,,120206,852316,,,,,414537,340773,486863,569178,160112,,261298,63702,66743,107266,,,,,114758,,,240331,,,,205439,555486,280363,363051,,,,,,849238,83710,,,,,434525,196691,182431,168069,,,,,,540056,120094,904938
2090,glycolithocholate sulfate*,Lipid,Secondary Bile Acid Metabolism,32620,LC/MS Neg,100001657,5011,255.63073,15324-64-8,72222,65188,C11301,HMDB02639,6036193,3516965,2355666,5840673,7472849,4505038,6997927,4011208,5317488,10990938,10333903,805550,5726539,626261,2944161,1839220,2618246,5813752,10977766,5268217,6727855,1048074,2211362,9516017,2796974,630080,658498,482900,12531689,2339531,2475253,3155815,4647880,8237891,16012172,12507580,5503018,7020193,10301503,15728674,2731216,4353919,3229307,14500080,882009,3453814,5022204,8871358,12865017,10212779,13853231,11872260,4328688,4928545,10788926,5718476,1693911,1193269,57418,2462348,4486691,6975880,1920374,6546856,6635300,973125,12224149,3234720,2549089,635337,1333121,929921,5903378,13790647,2930769,6131688,2161077,11917255,7456220,796260,2649786,715209,971220,2552891,10975830,4457297,14156663,3039213,2485387,3382111,6032575,814668,3869111,3943476,39719,799682,2278974,1210381,2596904,2379989,3293825,192976,1177347,1575484,4222428,3341977,3339018,2791056,3898261,1797964,1861386,941775,1400793,4989721,4609177,631122,684618,2961571,6965917,3698628,3005045,1769200,3993658,1635512,4771017,1783833,1252188,3410294,3568692,2492129,4728690
1881,glycosyl-N-palmitoyl-sphingosine,Lipid,Sphingolipid Metabolism,53013,LC/MS Pos Late,100009272,2623,700.5722,,,,,,1040514,1570420,1071759,871502,609149,1722163,1629528,830149,1076029,1666795,1243956,665707,1263277,502934,373485,904524,805131,784215,697872,939519,600320,1019609,437164,1482281,1182403,701850,1081281,966785,1768699,1463389,1917486,1348804,1212002,1586945,1122909,957933,935307,781555,1758038,1038701,525079,563766,720119,833638,1935109,2985498,1711213,1990210,1549863,1721889,2112576,1394620,778893,1360908,1268633,737523,1334814,1639866,792709,1222375,2008444,609546,413092,2060208,1104525,352317,1754994,1421872,902525,1689252,914403,1701270,584848,1922868,995397,1050255,2728185,1507089,1106746,700694,2064154,842368,681461,368029,1703977,927076,1409589,523012,668005,574249,1070696,492513,744618,673098,977424,1042470,1146653,872587,960223,735522,514045,797358,,156876,902487,605902,1020678,1056261,1182260,1230384,1062295,1396263,906322,450485,724861,1149428,742301,829387,455121,656573,1870113,2470952,1915396,236884,302564,443283,564527,1467740,486550,1351508,1290532
1880,glycosyl-N-stearoyl-sphingosine,Lipid,Sphingolipid Metabolism,52234,LC/MS Pos Late,100001882,3053,728.6035,,,,,,,262399,,,90045,216905,68494,107481,,45558,,,104389,51365,,,,,,171016,52871,,,,,,,85928,125624,,119188,,,,162344,124366,245318,,267221,,,,,50596,304354,762836,186539,233071,218134,322192,163985,173594,,105321,,115912,104203,102751,,195186,232366,83192,126159,185518,,,131999,,213099,102752,,77095,,164755,67689,,263171,282207,,125771,129122,127221,,91167,150573,213878,208333,,,94676,67030,,,,245287,197700,223544,237153,,,,,,,,,,,,217947,,45338,,,212236,74356,,,,,115203,253024,189576,84229,,,,119462,,40912,
2095,glycoursodeoxycholate,Lipid,Secondary Bile Acid Metabolism,39379,LC/MS Neg,100002911,5033,448.30684,64480-66-6,12310288,19973534,,HMDB00708,377588,194942,199044,361858,189548,6604881,784761,139490,207556,11992675,25231,511171,1494136,204946,454680,196506,367524,624237,49235292,1809841,437435,678943,300574,206026,322722,424110,2331537,36054,488292,184709,,,53002,94071,7655955,528642,145221,255849,164509,102356,800941,6562274,4160032,2486814,426099,718968,66104,178493,926948,86766,181568,201220,1021521,2812816,427552,3556212,,,385936,581975,,60469,585229,1786777,96936,2595006,307273,1131130,333782,510004,781381,1196214,508466,224803,79388,106570,63379,363130,1336129,357803,411327,377956,52532,78729,134032,280929,1221537,244408,169615,606357,128083,61055,74969,,4116503,1653135,2098312,2545706,76885,,134916,65525,870107,3612083,2570774,935162,1444009,944006,191878,113492,567495,68060,163811,961748,493733,102376,142758,171378,115874,1669707,791846,921619,1169592,423368,149087,286201,158480,156097,250367,17946,401843
395,guanidinoacetate,Amino Acid,Creatine Metabolism,43802,LC/MS Pos Early,344,1937,118.06111,352-97-6,763,743,C00581,HMDB00128,38450224,34127956,32749906,28881016,9043312,22241264,26811778,10438904,50593628,36196704,48327260,12827704,25302992,18927296,5489805,23302464,24179064,27787044,10987408,16624195,19317816,28982290,26440934,37688932,49068456,10207407,16942472,16915360,22812198,21943614,18150172,22512698,26901352,25427010,29013154,17108300,14771105,19869072,40642336,44142340,22542032,19974814,23839770,23028980,14611010,19805968,33994800,27861852,11416347,9600215,30410336,35145908,29043704,37586508,36669836,21629128,24588686,32880370,23639958,28994750,38145648,20643912,9213902,29294776,22474612,22032454,33527316,40028996,25927476,16412622,11249397,19127250,19514734,28254600,16141626,19308924,22875696,17965992,16055648,11362087,21554664,15965669,13430316,9042229,22962736,11110723,28387756,13026244,28167706,12310450,28018252,13919769,14076551,12139595,10381803,14762558,13558576,15092220,28945798,24969956,14064729,29914160,22356062,20757020,14180425,12925398,13603673,28976090,15092933,20490176,29445682,28727686,23486022,13116861,8466884,13761239,7280568,21302984,11657285,11831579,21206248,17877228,21053664,19521774,14197197,16499786,15002410,29696124,19808612,23943168,16461580
2852,gulonic acid*,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,46957,LC/MS Polar,100001586,2750,195.05102,20246-53-1,9794176,7969943,,HMDB03290,14540609,,8617126,13046409,,6563108,9862285,,2978181,,,,,,9475551,8920654,8946860,10694158,5359592,6691526,12698355,8905109,,,9936082,12593384,,9160876,13908515,,,,,,,7320371,12373720,,,7883964,,,,,7998546,4361743,6030416,9232557,,,,11440094,8582125,7328903,,,5947093,6309627,,,10478760,9016972,,,10733738,,,5007683,5515525,,,,12776595,8663469,,15016139,,15145031,7967882,,,,9542631,6470934,7839962,,8555917,7181719,6881948,3758720,5231285,,,8759374,10158150,7330422,9487135,9320798,,10354264,6289545,,24955536,,,,,,9808915,,,,,,,,,12244716,,,9861625,,,,9715633,,7778084,,22391384,,
2888,heme,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,41754,LC/MS Pos Late,100001386,1124,616.1762,14875-96-8,26945,,C00032,HMDB03178,407297,831596,333387,2576387,410330,968746,222148,1588700,564368,584342,259207,2034883,5301023,202358,4841594,194795,1311427,5478790,1638120,228229,1569381,1279914,4888458,5457875,1331917,2226941,9285282,1104650,377268,450895,251325,154965,1990821,190863,195059,357238,104941,6516450,1140659,2867937,162155,84133,7917927,225737,1781977,382798,1021355,924126,1184910,7424393,1014143,440379,12444133,294364,378355,283390,153270,455587,293466,1288462,14654660,1134689,10788075,214862,271020,342217,386520,414804,394760,1153520,6955278,106858,517747,414724,6659660,536137,11586447,1586935,5297954,444012,3897774,4241030,531726,357597,1332303,13727661,5045245,318658,183759,3686687,374524,1429333,2336964,2207544,599632,368992,1161776,403457,609737,9149529,518388,427575,1431941,352562,218466,8195471,571093,882004,373601,10548684,8124647,2700834,338746,1630317,8221706,299493,1314119,1489334,655326,141586,366774,287730,1298008,416692,365761,2283899,514834,1257799,633555,386593,437448
1052,heptanoate (7:0),Lipid,Medium Chain Fatty Acid,1644,LC/MS Neg,925,3670,129.0921,111-14-8,8094,7803,C17714,HMDB00666,278838,,,908200,,,208654,171341,,110376,96361,,221145,83047,,,187955,256861,163612,175911,243050,362348,,233363,,155066,190431,783811,205670,260621,299185,,196107,,,168614,257788,228242,175757,135092,,154077,91679,,185394,1070125,,100514,192401,296831,,130337,,724762,149760,187212,227397,328321,201417,270380,313792,,,199796,,876596,174802,206953,,,,169757,238895,320512,107940,112880,719033,150365,171536,261545,,228959,150780,,224628,310303,142724,200641,229052,176814,141888,180090,155861,,200941,266729,296603,224437,,158531,,,,194021,,209419,192224,131926,256444,302672,168181,,,,234910,262533,71044,315392,397320,174547,,283545,263739,100225,194670,85104,,177379,193529,,125922
1203,hexadecanedioate,Lipid,"Fatty Acid, Dicarboxylate",35678,LC/MS Neg,100001614,4615,285.20713,505-54-4,10459,10027,C19615,HMDB00672,663484,756037,676992,664475,768482,785540,932833,1102696,305811,826521,796868,761279,1056104,633548,492667,407716,384868,453059,847429,695651,536234,368643,560432,685681,331206,825289,834518,1268542,944529,615238,1287911,962994,812266,635578,550176,776209,800947,359049,577636,370504,625964,484453,406373,731711,1309708,1426200,1540680,697963,1439694,1515294,1109772,628470,1206442,2615581,1098532,2069410,1560482,1692694,590705,1358116,775229,514706,664574,782171,609989,650223,823092,591549,459931,516568,479167,380342,992957,1868339,443100,1244336,823978,1046786,814968,575654,546550,416761,709175,992747,1350728,1134281,1971642,864917,1178666,1195075,1118701,369344,315417,461949,740721,471681,556983,468349,276416,717830,218020,320242,796337,1798053,707189,556266,798178,578718,304846,408944,443970,524970,360834,407216,650989,687578,744447,844613,859979,591054,429570,799475,423426,763266,555740,654564,653768,1281896,606862,628823,1394673
1286,hexanoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),32328,LC/MS Pos Early,100000781,3308,260.18564,6920-35-0,6426853,4932273,,HMDB00705,2208888,2462037,2000915,1701463,4297996,4016434,3602270,3438625,926696,1455490,1491410,3280298,2817209,2433690,3366186,2718312,3426114,7505603,4524311,4149783,2961994,3108615,3655128,3190057,4129772,2618989,2277964,1955534,2815694,2069714,1595406,1539384,2956382,2257236,1553450,2351737,1648527,1849469,2701433,1344638,2917635,1974504,1827140,2161213,2784738,2511571,3154157,2681874,2748314,2345002,1832655,1928197,2417558,3270429,2268856,3978011,2405489,1549404,2803364,2998678,2623885,2488007,3079991,2400331,1610316,2569983,2780222,1852988,8817118,1882605,2400009,2722998,4114792,2864879,2208167,5678367,3582272,3912774,2758706,3603870,3332365,2974666,2916249,3654397,3342522,3801841,3390035,3410392,3496928,3061537,4449364,2224320,2537075,2119330,3714987,2885684,3558855,2440994,1943368,2043868,1724653,1873223,3586788,4272662,4978814,5057310,3539063,3117005,2604757,4453518,2529928,1862581,2070043,1589390,3086346,2879328,3167637,2443213,2838576,6582015,6331647,13390476,12032186,2639773,2122408,1782695,2085137,1888435,3091970,4023303,2487052
1274,hexanoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),35436,LC/MS Neg,100001527,2900,172.09791,24003-67-6,99463,89859,,HMDB00701,43037,36458,49464,30436,65023,146272,222309,222465,,,,,30550,46975,,,63023,141804,157227,109001,52563,87979,114272,96721,58286,74898,69817,59730,211656,33449,28737,27053,118404,,26758,54127,131174,57542,73651,123797,26952,,62634,50058,64918,49938,76979,80157,97295,97753,,,110999,197749,23679,56097,127299,78955,67982,64430,111599,69564,,,32520,,,33960,16201,47826,46769,42035,,,64862,,99686,95987,83306,111120,63589,41140,,80092,57810,114860,65633,28942,79289,75024,127172,37332,20192,52719,97461,61366,67760,64714,47131,39284,,25160,33649,56138,99761,59978,57368,33982,42141,46006,25195,,,21733,57925,40851,56166,,63499,,17149,34884,,54705,45217,51010,77456,43416,,,
2919,hippurate,Xenobiotics,Benzoate Metabolism,15753,LC/MS Neg,100000014,2106.9,178.05096,495-69-2,464,451,C01586,HMDB00714,30490802,16534438,23727688,20316996,13743856,27039204,31040740,25867558,14556175,11206098,15705601,7620388,8066457,12206808,11570372,4424491,3984691,18533798,14095721,18742996,33971692,18750580,3068723,19208448,53732452,36507620,20070936,29804862,30216466,4970701,3784488,11676699,8261008,2932958,5306474,14210801,9626271,2164669,2756781,9668958,6330484,5241357,7283404,2241514,24124196,8209893,35444524,42828320,2404586,3363427,55303672,8590702,14075933,9846650,9368307,7768221,17452122,3770658,3656116,11014029,29565120,46268112,7701906,6483247,9272594,7761197,9942034,8201467,3796456,32651778,4391344,5542286,27252594,23950390,12824877,33922324,3067398,6655980,11819353,53575304,41299016,160827280,12548031,5611604,66937688,96238976,83693904,29663574,25589760,34635224,24983310,27861232,16005293,11457123,22696376,34844188,99762480,19857632,8902539,29851846,22220832,5211003,22965114,22926860,12192914,9925253,18590896,39621120,21806852,13109013,9452405,17387050,12073520,17831594,5328427,3673431,2567031,15683913,12733096,29205762,9174773,5073518,11781889,7399496,15643980,17677184,6526964,27144816,41251540,22340640,18857090
58,histidine,Amino Acid,Histidine Metabolism,59,LC/MS Pos Early,355,2707,156.07676,5934-29-2,6274,752,C00135,HMDB00177,771933248,624457664,760712128,825375424,802382080,625015360,869634048,879328704,706172800,697575104,780909440,787267072,677587264,830623552,804835136,698823104,764765248,826739968,575681408,654768192,814905728,880358464,783312384,915930176,1039722688,673344256,617479744,716051008,745241472,787324608,596450176,854348992,967320320,795355648,640030336,875229888,857088704,766945408,718318592,706532096,781832000,708695360,951996992,881988416,681020800,651868672,714826944,832744768,934860736,860181888,805130560,774914624,843232768,877460992,784065728,640883136,852162944,877592128,780436160,691266432,782063360,829530880,892583616,857527936,915557312,803010304,634057600,833842240,880237248,866414656,837697152,913072640,774161344,771921536,827614272,786496704,743484032,753345280,782181312,930800448,975229760,989077952,842682944,826270592,856592000,894769600,739158592,813134464,776619264,828356800,826440832,726734976,720301312,807585536,790855296,814910080,856603904,817540608,657499904,698760960,802177152,782555136,786085952,717352192,951253248,904970304,935131456,878565504,831048832,764826368,833715008,727101312,778099584,862619584,728517376,784866880,723020288,777325184,871807744,768156416,800813312,813355776,830747584,870485504,931338112,682750336,746226432,742636288,717818944,734773888,675318848
367,homoarginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,22137,LC/MS Pos Early,100000961,2882,189.13461,156-86-5,9085,8732,C01924,HMDB00670,49431624,43150972,42329276,57021960,34146648,22244646,36234316,29938432,35071764,25825846,29730692,28598570,19021008,32857276,15850264,15424771,24370680,19808424,15781655,16107840,24932392,33932432,42100832,51335352,51109852,12178154,11438342,8497747,23797172,50447440,52647720,29306592,42129784,22627692,17670884,45573380,38313224,44556252,43066672,38296060,42472676,18725034,31473516,23659526,23597144,25731152,26231154,24798228,44326368,38239048,30022148,40940040,30908688,41724224,46001808,25161016,26441608,25269728,38173864,32936048,41868016,39365180,55882452,71475616,58849104,86773656,70653552,64212948,54940184,36924336,36070760,48505596,20840072,24963564,24437736,20584136,31093168,21157648,32160196,37755528,39495720,40059624,29612800,34143508,29432150,29326740,23682452,45958772,40378928,42673408,44632044,34915000,21980538,29477112,31243084,32791636,32218906,32020604,37464712,44455032,46371208,47389140,53010472,42132536,60721604,35654508,37498164,39121616,57185576,45903736,33328786,36022216,44193236,30410460,58519628,51075664,52390444,30246800,29665256,28751284,34338744,35981916,35029696,29699300,40603140,44326584,41875952,50520504,31808280,30599104,25626328
368,homocitrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,22138,LC/MS Polar,100000963,3006.8,188.10406,1190-49-4,65072,58582,C02427,HMDB00679,196459,186635,310729,181604,437883,223194,325493,240694,104194,136351,321072,75970,,150301,173739,186418,299050,272923,244160,432391,749320,114969,80627,75761,172058,340936,294053,284244,742025,102941,154674,169293,150489,291714,227585,498387,322568,99437,,122716,70702,90442,78419,69533,,,80970,106390,170109,103375,153891,92252,97063,185446,65747,104621,179333,254849,150491,371195,339783,264654,1181251,361799,872568,228324,150280,141665,110737,389174,169342,228946,475236,345667,370413,810493,174932,82397,56251,244966,305796,195517,408963,215595,248084,423041,184546,381566,774370,446028,668912,194677,483407,173414,255511,323724,122649,204930,321843,382382,402197,1098539,490428,469580,266364,552614,461924,320183,251573,220160,149330,432952,169716,470384,55055,207804,79647,1757163,556891,138181,200463,163019,170909,119011,521290,145221,252717,282614,266429,304285,175171
3218,homostachydrine*,Xenobiotics,Food Component/Plant,33009,LC/MS Pos Early,100001550,1750,158.11756,1195-94-4,441447,390180,C08283,HMDB33433,2018647,385702,1397919,852860,2984807,2930636,4044642,3151354,1391926,2384460,2850151,4825214,4744672,7613497,3244856,1796650,1960746,4066584,1529660,1536780,4311120,3327422,2274201,2130546,2225278,3703273,1473228,2630322,5187440,3627101,1232212,2741399,20501178,2996771,1720055,3495382,649232,829255,1638429,1299645,1512103,4058000,2863550,872685,2951264,3370607,2359011,1297079,2291675,914727,1861633,2241962,2488378,1402889,2560101,1090336,3862626,1623200,2832139,3466626,2556163,2133305,1454278,3461991,3972416,1883362,1623316,2034046,1751359,1090236,2223910,2821952,2270724,2337322,2766420,1575496,1704568,1138436,2388515,4324168,7594480,6475063,3498827,4853282,2886661,2804672,2208676,11918343,4279445,5089693,6141830,1221990,1327557,1197853,2691090,5155299,7783653,3400957,2875260,4841033,3925356,3066244,1079545,1700233,9481342,7434613,12594701,7738382,3537777,4589770,3062688,2492542,3687370,2172957,1127977,3468835,1378735,4683327,3392794,6552523,11912476,3326687,1803566,3414393,11326131,2606116,5171602,1671169,1671563,2352251,1282032
65,hydantoin-5-propionic acid,Amino Acid,Histidine Metabolism,40473,LC/MS Polar,100002514,2080,171.04113,5624-26-0,782,761,C05565,HMDB01212,385401,117884,411275,382989,607093,338814,286799,205693,137928,172975,249394,396517,170182,311320,375167,252507,345445,385380,62578,94895,350875,104877,,93447,175417,459327,234705,237404,157552,233153,320425,364070,130947,501726,342317,537579,288995,144201,102380,170564,450037,211821,306307,132090,346372,290727,162727,268034,618381,414741,198811,344613,114973,221511,253753,347260,195595,450779,614889,238093,395772,339022,244386,180359,229302,944033,,406470,347078,322989,403798,463338,603348,430591,527576,505689,337518,156161,211550,575613,352980,366546,514800,423889,380200,425401,180950,349757,446969,386425,696021,367137,428662,400989,1510925,749597,557817,682897,543404,595053,389992,521718,746423,820863,478382,388702,296157,308963,466690,252974,633525,914868,715737,622387,567555,895695,467940,1027400,393344,288623,271502,435658,338934,293856,394282,449385,386652,596259,549918,471628,502871
3542,hydrochlorothiazide,Xenobiotics,Drug,39625,LC/MS Neg,100002734,2046,295.95719,58-93-5,3639,3513,C07041,HMDB01928,223602,238115,647918,570629,341789,,,,,,,238844,,,,,,,,,,,,,,,,,,,,,,1362566,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1473793,1306476,,,,,,,,,,,,,,1814878,,,,,,,,,,,,,
3544,hydroquinone sulfate,Xenobiotics,Drug,35322,LC/MS Neg,100001604,1395,188.98631,123-31-9,161220,141624,C00530,HMDB02434,236492,27655,28698,26247,127194,977188,189704,1254106,28105,45926,83676,86166,270255,24659,442326,93528,,88753,98129,94799,41437,265595,38036,54994,107095,78240,343064,35780,24124,69229,52803,49888,62838,27710,,105513,123438,58708,24518,,69826,34944,21611,309240,74257,67404,,89659,108992,134574,,,119017,47242,,84667,,,,173025,57892,89824,24733,56099,,168049,160400,284081,117378,122199,40583,78059,121026,130872,79131,35441,121004,76685,37174,37981,,61444,53240,,,76284,35686,122397,178400,278561,60245,,98918,,293324,328167,157787,215445,126514,91942,68184,42178,327942,96636,153850,137369,116263,107791,55351,69064,78889,178797,81701,46739,134239,46251,64212,158163,34061,46201,37352,56463,80654,235655,132358,,,,496207,,40278
3545,hydroxybupropion,Xenobiotics,Drug,32882,LC/MS Neg,100001309,5084,254.09533,,446,21403106,,HMDB12235,3060270,,,,19661700,13431483,6135480,7128313,,,,16806008,13237036,7122620,,,,,,,107504,,,,,,,,,,,,,,,,,,,,,,,2001644,,,,,,,,,,,,,,,,,,,7365441,2023226,2653475,10153602,,,,,,,,,,,,,51871,,,,,5376034,9740098,10832862,10006189,,,,,20129,16565,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,5013481,
3001,hydroxycotinine,Xenobiotics,Tobacco Metabolite,38661,LC/MS Pos Early,100002717,2030,193.09716,34834-67-8,10219774,8395266,,HMDB01390,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1990933,1514746,1361566,,857405,4543724
3547,hydroxypioglitazone (M-IV),Xenobiotics,Drug,43580,LC/MS Pos Early,100004177,3080,373.12166,146062-44-4,,,,,,,,,,,,,,,,,,159599,,,,101594984,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,795826,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,406119,,,,,,,,,,,,,,,,,,,,,,,,,,,,
2102,hyocholate,Lipid,Secondary Bile Acid Metabolism,34093,LC/MS Neg,100001279,5046,407.28029,547-75-1,92805,21403098,C17649,HMDB00760,82786,58461,127833,189904,61586,46063,,,68019,82237,125355,,165981,64034,133021,169460,137176,163932,172010,182869,1044888,298738,199897,52495,135991,36695,69092,32611,73802,,99544,48139,160009,119979,23078,,269352,72327,102892,,149598,110432,242437,132132,104796,,93702,100603,153927,,121914,186799,251452,404330,,,34497,,218065,146092,247558,256482,174577,219327,154283,244973,147696,162976,82206,74883,31767,83982,323906,142305,159415,202196,178291,125598,138932,126838,227141,409979,42528,162895,,97024,172487,148263,195116,211307,,106710,,116569,143880,202683,106820,108823,97694,58732,102743,103899,106244,77952,161886,96331,23198,101097,142615,120287,,148569,134733,156315,147637,237316,149821,,172459,266312,256117,258842,310343,202427,148329,98290,111158,127201,190418,156425,217582
351,hypotaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",590,LC/MS Polar,358,2763.4,108.01247,300-84-5,107812,96959,C00519,HMDB00965,229064,138541,284785,459883,331497,232221,457414,411984,160115,166836,246906,174422,202812,261178,261789,234273,597586,541065,145608,490842,780811,155903,220998,340977,178664,270077,410088,572516,742318,328963,568773,775363,1494631,292621,200739,467801,587295,89208,139292,260691,142237,306765,311976,261449,206519,169926,478177,733541,361388,228310,554929,503167,762058,871056,556500,1374654,878196,1615257,750254,532212,780504,1773155,735843,450427,204647,418601,286903,839194,856754,244012,217665,286739,286419,275839,125476,410723,180298,133370,278601,300183,365526,283036,1563936,385831,539075,884011,1091819,497774,360392,537677,1433038,282174,256827,237853,222184,369623,190878,171975,416568,1464772,196875,124035,311789,363927,876223,208347,601792,205943,165526,569184,196766,277905,1304594,936131,141870,331105,435417,258422,223200,310667,259403,1470974,612035,334090,379637,595944,235798,309105,310019,187484,231057
2672,hypoxanthine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3127,LC/MS Pos Early,171,1295,137.04579,68-94-0,790,768,C00262,HMDB00157,15070394,16472124,16212085,183823296,7309905,9400603,25441468,12159158,11546593,11876570,34391720,6566411,28755732,5854251,9086672,18164112,22313848,43771896,16225578,16909060,11100837,14725681,10063539,57266944,17935748,14184141,43800896,10167986,11637641,18653338,15927955,12171356,19015796,12842144,6098886,39755928,30020052,8459924,20149118,24018572,4639349,4155816,17295308,9293972,6030037,14796766,18780822,24299524,13263111,17304448,28498224,24068094,12089403,8544806,16688923,24113692,13785126,12330615,18656210,12521004,28008516,19228384,4184029,23822222,11380757,48568512,34387788,22945828,5032081,16226439,11531045,9887162,14309894,92193960,14015058,15473174,41849736,18237460,11485083,11576190,36105172,32240444,20697360,5024741,20428288,25155000,28846026,9725970,11909457,15113548,29543912,10775741,50646436,15974985,9701821,10515671,6150762,6691786,18507570,18944912,6281277,28834164,8946051,8420814,20787204,11184430,16918052,30506164,17809428,31310830,32612016,16592550,25371548,14544633,10563915,20185476,18350878,30164004,18444984,11699463,19528250,42030592,33636496,3528580,6432956,9052956,9417684,20451154,7975224,10017753,18244422
3443,ibuprofen,Xenobiotics,Drug,17799,LC/MS Neg,1487,4925,205.1234,15687-27-1,3672,3544,D00126,HMDB01925,,,,,1361729,,,,,,,,,,,,,,,,,1511435,,,,,,,,9515630,3517134,1603501,,,,,,,,,,,,,,,,,,,,,,,,,1497573,,,,,53345748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,6927559,,,,,,2194944,,,,,33441090,,,,,3369687,,,1579580,,1856801,,,,,,,,,
3442,ibuprofen acyl glucuronide,Xenobiotics,Drug,38366,LC/MS Neg,100002406,4976,381.15549,115075-59-7,163959,143793,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1904348,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,407043,,,,,,,,,,,643487,,,,,,,,,,,,,,,,,,,
70,imidazole lactate,Amino Acid,Histidine Metabolism,15716,LC/MS Pos Early,100000263,2040,157.06077,14403-45-3,440129,389128,C05568,HMDB02320,6296646,3925222,4917489,4591792,7777336,5686295,9739477,9682992,6830475,6454000,11937040,7931649,6146270,7750934,13876041,9378196,12902131,8491828,4658812,4958221,5107028,6829794,5510550,7920743,9123318,6767480,7000859,5877935,8728444,13464242,12765622,20550308,20677858,9586882,7025020,8791809,10123957,5553183,6415102,4978085,5550233,4623537,6798051,5387954,2604542,3182562,2627062,4592694,12555178,5965300,7321722,6496705,9205923,14974684,5427976,3640851,6318120,9097618,11114433,5855485,8315408,7787175,18107392,11255569,12843353,7668167,4879149,5631066,7305316,6803706,6865595,8075651,12842290,19502278,5942210,18233652,5624167,3924715,4437809,7019456,9756541,9187760,8004477,6194180,6771614,6773026,7000683,12114223,13874277,15632132,20229020,5698383,6665046,5641971,9538463,7256739,8030597,7327326,2964907,4479062,5812240,5303044,12473484,11688447,9751265,8996822,10375000,11995792,15145149,11157375,10252420,9784032,9538427,6833676,7045402,8390830,6662278,11282561,8494070,10966459,14866873,11905533,12886158,7020571,7256224,3283122,4834696,4593394,3941289,5216837,3998786
69,imidazole propionate,Amino Acid,Histidine Metabolism,40730,LC/MS Pos Early,100003434,2263,141.06586,1074-59-5,70630,63798,,HMDB02271,418496,504930,439162,668005,,10337754,852136,843719,326190,908328,1562508,1045558,2276202,528123,765404,2020529,628745,181078,1464947,823050,1583938,6328873,757502,2436142,1342493,474585,3754717,980957,382189,1798643,15404372,1550959,4495413,164743,230576,197930,489873,419266,457158,220663,457627,2275123,1841279,1641005,363901,5420858,565439,202733,396458,395610,621597,542375,1093917,537557,326863,8460992,605085,1873048,1429148,4990995,557906,949325,5289407,10664530,15249712,1522461,3547991,4797758,1205984,2818805,2431422,2219809,1087130,961425,297527,1333741,211915,219831,,1195235,300400,519689,1449797,316405,413070,488511,439674,844803,406427,688163,360301,197534,210171,252938,6081262,528202,549641,1716533,438147,747724,1867631,2565948,888753,744013,635283,819731,481372,684946,600947,465988,1614972,844750,807508,1042174,1557430,820434,1509068,663669,407864,4062188,7582126,1411381,6063994,2395313,315240,446815,869098,351886,312622,552392,606155
3821,iminodiacetate (IDA),Xenobiotics,Chemical,21025,LC/MS Pos Early,100000900,808,134.04479,142-73-4,8897,8557,C19911,HMDB11753,32196812,29474364,22887704,15763353,23927158,30721608,25632064,45205744,32548890,43730496,24194188,41956820,16162817,19404676,16299935,20443536,24668912,25648610,29501492,26474014,23911208,48967248,22102932,19504516,32167030,20481358,18598008,24121284,40703772,20180412,19756980,25441992,25020724,22132956,20696020,26484724,25498218,24357172,29576860,24911446,20713408,22080476,19152824,22885880,26139498,23533632,19186912,19496058,32761816,25928770,23408372,28849768,31473596,37828600,27047216,21925400,27633526,18894540,24854148,26731760,24404306,27843626,21285914,27075756,15292013,29018866,24367900,26084216,20187594,25255656,21091366,54600132,38484648,56984236,19007132,29577898,20006152,24458258,23169636,26767048,29220020,20618186,24354822,22373712,26717926,24521204,25976402,30113038,30816328,22150956,34279908,30225732,23249588,24411384,23826768,20761000,30891146,36421620,28029832,26037112,26798812,22236716,20823550,19223328,25745672,26532020,29888940,52193464,27925752,21927924,21058068,23814928,30761172,30145848,32965774,31152776,21431158,24282104,29689818,26391040,27455972,22826540,32510928,23091834,32455590,21966870,27809264,21208164,28832006,23608788,22008056
257,indole-3-carboxylic acid,Amino Acid,Tryptophan Metabolism,38116,LC/MS Neg,100002185,1708.8,160.0404,771-50-6,69867,,C19837,HMDB03320,44026,53812,119338,65414,32836,21970,25664,28514,,33988,91684,17010,,14606,,28015,15334,45095,25020,103231,124199,,,20405,28923,21415,,,20007,17928,13933,15961,,18573,39672,82656,51805,25050,13591,27332,31541,,22770,22000,,20199,31214,31731,38965,27130,18834,13202,14722,16751,18439,21588,65375,29616,56556,29240,43377,38383,,28368,,15739,24996,,,,22582,20437,32511,,,22439,28901,,22748,29835,86546,24898,29406,12571,25076,59126,34906,32791,27449,,37880,25279,27409,41244,21125,,30635,21044,28521,32733,,27712,21476,20867,,,13814,,38647,26199,18588,34277,,19276,,,15833,15758,26169,37735,51192,39834,33503,23756,13291,,,29567,46657,18527,
222,indoleacetate,Amino Acid,Tryptophan Metabolism,27513,LC/MS Pos Early,100001034,2850,176.07061,6505-45-9,802,780,C00954,HMDB00197,22712698,83426208,50285476,63228288,18016220,64393936,34424540,32441648,34856568,43230960,61202304,31617788,25729972,10328350,26384830,25243716,21033828,23769332,16135031,84950528,59343288,10598374,9869412,5471768,9196938,12199771,12078021,11464375,19849888,9419345,20452032,10194244,6417717,18661356,18150742,20116336,20548142,9140133,18138660,14447691,11916400,15448007,14749431,15265899,12748789,17489436,13503588,21692320,22663188,29114380,11999825,17023388,26706896,24543756,16526764,10988871,61035472,57107024,64919208,81761680,57965288,40496028,5796242,15596639,17267506,17105840,20532596,12754789,7924620,9892410,6530530,7924023,22067556,39967376,4015154,12579753,11977988,6761441,7726112,24018014,36445860,27709822,8145526,8899785,10638009,12855265,25745676,17423486,23371600,11875287,22418788,9024472,16357993,9248769,22885296,34582392,28730222,45692704,16340849,7324648,9493224,12647237,11669385,9019769,5987247,8610720,11741748,14940505,28637108,21672292,10529747,32915132,11329974,10263201,8688838,11404697,9105209,38794408,27633888,17574576,15482014,27223090,14832451,9063665,13460599,71518560,35366496,161115712,71384096,47111960,147516000
250,indoleacetylglutamine,Amino Acid,Tryptophan Metabolism,42087,LC/MS Pos Early,100001731,2185,304.12919,,25200879,,,HMDB13240,322668,494023,388231,930155,449137,861562,880077,577291,819830,456453,898109,283482,,,865479,352422,410515,226131,,330009,545278,,,,,180952,,68788,343840,391576,,,77260,200953,95171,275210,431184,195582,136834,216055,179756,95311,229650,240124,113240,,124498,228310,321762,334438,132511,80500,495252,510922,172357,,569057,743587,1390942,917914,1265230,1536944,,46480,125774,755923,286749,269200,233729,59211,,,340963,248949,,106165,264834,76982,246996,380307,349188,485999,65306,48106,,121452,129732,1002136,683980,565314,778907,,,,521990,830613,882864,1189695,351153,131859,245420,276295,348364,266938,178682,101367,335789,265655,413465,416017,169852,405220,122873,206543,250828,332181,230383,825404,958476,1070940,863584,1076095,743653,45529,79315,909146,539986,1437776,1628341,635110,2532336
221,indolelactate,Amino Acid,Tryptophan Metabolism,18349,LC/MS Pos Early,100000463,2600,206.08117,832-97-3,92904,83867,C02043,HMDB00671,9602234,6139645,7392941,8240501,19156002,15288987,21638692,23018196,20402360,15956532,23519806,11282183,9500592,11133970,26634200,15711390,21181304,17423458,10338300,9491323,10797647,8579613,6278561,9291273,8011375,9853045,7046416,7391778,9908213,10745750,13744973,10467087,11854940,12712043,9523794,14865979,12997390,9544257,7563186,5754586,12917580,7566686,11108635,8269526,12601891,16169648,5189769,8889314,20501784,11833354,7090960,16416803,8819239,12739808,17239048,7835532,9981259,18001968,34859296,15726301,18107434,23241504,16725915,12797336,18464174,42481864,16889456,16362930,19007274,8549917,7933258,10008950,22295802,20129456,8425073,15513235,6917201,3945496,6840532,15035846,13434605,22114766,11527954,16447521,13469541,17623532,18848408,33138640,23459178,28314822,31942164,12415702,8778811,6333659,25734804,22454458,26537396,22348380,16991130,16942256,22406800,22136760,26531134,21935302,21077012,16479522,14117809,17095038,20465432,15381850,22848380,22862004,23678714,22560800,27120380,23333486,14214184,22817960,28371384,25414008,44455128,29034156,44181520,16337829,13105980,11301470,13696084,15133604,13507007,15979581,13864609
224,indolepropionate,Amino Acid,Tryptophan Metabolism,32405,LC/MS Pos Early,100001083,3205,190.08626,830-96-6,3744,3613,,HMDB02302,17410242,,14213299,8681844,6745828,5376327,18291254,15309597,4098327,4853041,3483679,12935803,5444023,45970136,4084391,7642778,8729012,22593902,11394465,13469531,20391524,16200486,18545672,10491552,10325477,10023228,3282014,6736730,10045183,1549874,5609566,9505838,3505245,4892126,17325218,22901468,18472398,4231204,5307890,11504764,3513897,5186923,10461603,3972952,6367694,3733880,7552913,14931216,,468938,16692615,6158810,8930351,3364926,8486967,2584633,9134738,8500333,4343485,11030013,9165415,8377529,,3130123,6222869,2030705,1183558,1922130,8639954,9829411,5546088,9081588,14518812,16257123,13997271,24856260,3342777,9129799,9621082,7855721,29655516,34119392,4040560,3318804,8052540,5514243,9977958,9863647,6485593,9583187,8119684,23514648,14369746,15898855,3221730,8442549,4560200,12685113,6170682,43406100,18618930,11688368,9128254,2508133,5000471,11072004,8412955,13926013,23761992,9751299,3324129,6951217,6998606,8381733,1981893,1264746,115727,33247540,18644924,2406149,1817568,14097467,3869370,3675166,9677410,4217210,9594823,3280817,11738866,,5877161
3222,indolin-2-one,Xenobiotics,Food Component/Plant,43374,LC/MS Pos Early,100004318,2575,134.06004,59-48-3,321710,284794,C12312,,64688,173912,115107,118554,202781,288247,290157,597689,57908,122932,246776,,145159,132278,367835,277017,353296,158557,214229,159465,184691,141688,170852,238256,212517,142818,104701,210169,122088,136559,169823,307125,185606,130728,80469,235596,486060,,,92926,,139210,246859,127510,64417,133338,186891,182629,130319,221668,226020,66680,193315,219199,103655,176779,320038,207566,123831,374210,508143,386073,78980,175186,240247,117751,184893,453624,277633,131638,147775,107792,365516,315998,287073,185649,114405,97094,162204,144932,,149083,196583,45580,99530,,152239,239273,149722,291231,265973,166470,138356,60004,207692,438106,230870,268755,142917,105651,209539,245079,170652,,95131,123537,82547,,415919,157744,150664,214570,262179,257848,105940,,107362,1086513,430841,297574,564819,240097,382310,110537,176107,,162062,,87509,257750,205884
2671,inosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1123,LC/MS Neg,361,1602.1,267.07349,58-63-9,6021,21241953,C00294,HMDB00195,38901,44496,53956,522865,27795,,44982,35001,,26053,31607,25797,102689,,81169,37424,44891,105983,37173,49411,37347,24304,59648,105328,21401,45899,151074,38855,25661,32224,69101,56609,109681,,41293,93206,86367,66460,37197,50946,,,91703,37558,,30843,28475,28137,46863,50435,70708,39881,46537,21354,26707,101153,22163,42332,38623,24955,64631,83414,23316,37180,,123069,74190,38379,21327,,41696,38902,44178,135756,97691,32562,94198,58203,56452,45501,93869,124096,69480,16194,35949,46924,63894,33013,32069,69444,67632,36780,136872,51865,30644,56496,27104,29231,31268,87135,,,20473,23691,69114,79414,53143,49441,46280,153805,117207,57617,44436,58777,42909,26696,58861,61798,45730,38153,,73488,62868,,19669,41225,34336,49712,17209,,29143
2670,inosine 5'-monophosphate (IMP),Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",2133,LC/MS Pos Early,362,650,349.05438,4691-65-0,8582,5482599,C00130,HMDB00175,90605,,60232,61424,55320,49370,,151993,,,168783,167540,,385076,454503,649578,913694,314935,,,126476,,107487,177761,,62523,142669,401721,840679,200745,326545,806815,3536759,515354,377279,535471,1774744,48859,,,,645897,186468,378518,,,65500,77605,133158,133288,297747,326805,286012,366565,165167,1239489,60295,1047576,304618,146786,195845,2418699,230746,232739,,143084,81067,220629,704324,73093,67750,203328,153428,47199,,130380,101895,112215,423401,490640,583716,183642,3192055,,155252,584458,1351579,202288,163154,447805,2726172,155047,636850,,,397869,,,,458840,,,85180,77317,362737,46658,126273,135673,72238,3146771,,852668,1097051,894212,54804,284415,289920,341144,,134857,85000,1815877,1911683,134346,162171,434643,533308,186207,120435,55912,
310,isobutyrylcarnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33441,LC/MS Pos Early,100001055,2810,232.15434,25518-49-4,168379,,,HMDB00736,6820181,8321449,8312791,6881795,6369059,7797223,11084121,17635976,3620044,2799490,9173485,3335537,5024551,4239024,9468506,4638230,10172089,8574601,7144016,6464376,14261504,9338448,5946727,4295514,12235471,3938597,3110490,4433815,5260557,4157994,5294193,4683818,4463914,2976341,2775703,8537508,4965659,3389583,2910048,2947920,5527838,3501473,4472454,2323410,1769313,2603293,4293788,7496345,3911347,3944237,3775720,4889349,4510516,2949347,4246840,3208031,4052644,3342943,5060415,1868754,3857023,3751946,4239914,3132551,8257360,6753712,3453963,10496543,4928745,3249702,3800804,5910026,9713931,10053022,7413922,9932881,4111507,2830910,5306227,5926838,5832393,6073367,2170889,2405316,2604295,3122034,2115309,13564949,5984688,12240209,12037364,3943196,6028737,3688623,5306973,6621112,8398673,5555950,5817610,5325619,5087523,8380109,7336289,5431929,6222268,4853640,6075330,6959532,13637676,5772595,6028984,14939829,10914163,11577914,4451492,4884818,3266788,29836114,9541803,8515254,12006157,6089758,12997816,5594496,7793121,4034351,4797971,5051925,10626563,5705360,6848355
311,isobutyrylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35437,LC/MS Neg,100001590,1420,144.06661,15926-18-8,10855600,9030891,,HMDB00730,169913,134080,179677,134463,197866,185337,358596,534648,135733,182488,198422,145684,61280,151575,228274,161738,238892,165672,192583,189478,213016,471159,161277,143462,252421,129875,108301,170521,263103,133008,139713,,175546,138435,,290543,256357,118568,70305,151328,125674,111737,107750,118913,243329,173607,118866,161449,278595,227222,192194,181312,146385,101756,173840,172386,237288,147550,289881,194775,339404,294332,158547,101817,184511,154588,161910,144080,93569,130472,104016,256923,176735,249346,179696,157312,179415,129633,175075,358330,251116,244780,164726,120616,178203,227669,136664,310602,266599,311639,372903,216392,109014,36595,342188,251731,347442,274522,164908,149063,164976,174032,224019,131095,243749,172341,168057,207630,244110,196389,117379,244051,203295,247543,352495,264286,193017,364475,351492,151148,220434,205181,194193,194140,293408,187597,240185,95735,213408,123531,288178
1028,isocitrate,Energy,TCA Cycle,12110,LC/MS Pos Early,1206,773,210.0608,20226-99-7,1198,1161,C00311,HMDB00193,458880,579917,,383726,337732,,234483,259341,,279727,391772,583966,393731,194265,650255,562865,672672,508909,601178,676649,344412,745304,,305456,,746854,833367,632983,462268,202344,346082,323000,249604,422827,794261,,708565,221407,350944,230144,205973,393270,288476,127075,1384129,653751,331102,212377,487021,416592,265140,223304,,302520,484475,996190,211194,455467,411141,694340,168940,206136,1533405,570495,345260,,850349,169273,159908,,180878,,503808,410817,594579,408747,757615,735760,728150,356198,407373,159184,596932,310739,353204,788090,643284,581712,352812,431168,641858,161640,,393036,244474,151987,125645,348341,,529606,,275294,280826,598347,564352,536071,559776,227514,200784,400583,,382574,459483,416382,,827660,347136,403293,319691,483377,,991850,818230,689046,272739,504976,305258,630040,242029,606770,522070
293,isoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1125,LC/MS Pos Early,376,2800,132.10191,73-32-5,6306,769,C00407,HMDB00172,552654720,609328704,490600256,559987264,629967744,621160384,576288000,712711936,458758048,461800032,572485888,516493216,463841248,471356992,632013312,517692896,584719232,546873152,693101184,638556800,527738944,683295744,523148608,544762752,655698688,453874304,395637664,456243072,442795136,693914752,620873216,507468768,528032928,661354880,668624832,566167488,631472192,449830400,515082816,455726752,591609728,558390400,542194560,499732896,624349248,847856576,432356416,507153856,712586624,621894400,478771392,639624256,336471456,495960768,654359744,569620096,626234560,656507840,716908352,558671104,561650112,631287232,575901952,474541568,571348096,866460544,696348288,546845312,436767232,513103712,527070496,552486080,626187328,556929856,570060224,445235264,519342400,600616384,536852640,604362176,605524416,491332352,657738752,577407424,612724032,569735808,497417664,746533184,713118784,740882752,886295104,580341248,550335232,552710848,769916800,638125952,631290176,663320896,513512512,543118784,591148160,601876480,730559488,716098112,797198656,678527744,677700288,688595072,568871808,451115648,683746240,662627392,784726784,720806336,692747520,786459520,771264896,820925504,676628672,609262080,638502848,661859520,650484672,706957248,643347776,765493312,714043968,871037248,559863680,553025344,472036800
271,isovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",44656,LC/MS Neg,100000708,1564,101.0608,503-74-2,10430,10001,C08262,HMDB00718,329778,142439,371171,1043869,578028,366676,211979,443614,436732,233453,674841,265238,278205,315564,563026,159498,451316,280099,172427,232721,234109,375091,280860,326387,318419,295286,243963,355523,187628,458340,401853,574030,490896,585083,418103,646686,593942,599452,145029,176349,541132,182406,327352,119080,521599,424794,,298438,1204816,381707,371043,425956,,314554,520729,230891,722496,850111,779488,497125,513777,595624,511752,307307,620981,416372,400749,647068,350685,378418,387802,548680,694281,466247,381503,357404,811125,403962,354007,382260,375813,427101,203429,982683,195510,892643,323239,642945,665417,717554,653599,381942,262202,222525,456101,511640,578806,1321203,451454,536844,510889,383750,643422,2616851,1751002,471778,731942,541732,377034,403268,399355,885809,449032,445284,489047,557801,383809,460234,455443,910809,423580,610844,1162507,794430,398924,444049,649195,271562,480702,379624,400145
273,isovalerylcarnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",34407,LC/MS Pos Early,100001393,3085,246.16999,31023-24-2,6426851,4932271,,HMDB00688,6267949,3227519,6193567,4305130,8085322,4965610,4169515,6005995,5700885,2767791,5377149,4436497,3297152,3925519,5514045,2128615,4998432,3811540,1261097,1266975,3021786,5650106,3894490,4646272,5226962,4973944,1526403,2880791,2448466,7281852,3062405,4973366,4696527,4255925,3862063,5335615,3768116,6458718,2721543,2043527,11230982,3308273,3951744,2451389,4955739,922774,2910529,2526102,7308447,2236892,2231022,4599159,1902963,3286560,5896510,2714588,3643476,4647605,7377707,3316858,3571627,4989716,7374246,3383683,3564127,9622404,3233410,5643000,5086353,4169323,5838919,7174681,8689441,4794343,4206840,5048489,8533445,3999367,5949142,5568713,6077105,5419863,2445830,5370383,1973449,7520660,3621093,13495621,7932858,10994049,10156696,4112047,2480887,3003321,7031182,5701136,8209474,7219433,8607382,10249483,7113296,7016782,9130301,10202479,7916093,4376985,4578283,6499166,6202994,5199406,5726342,7655681,6845715,5803882,7874346,8846035,6103520,10190457,7354177,14799570,9388765,11989575,17343950,9202382,5350827,7013668,5789676,6206996,7658370,6451539,6757165
272,isovalerylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35107,LC/MS Neg,100001452,1950,158.08226,16284-60-9,546304,475516,,HMDB00678,168458,121084,304125,138929,141657,197385,266588,382831,123067,84573,133317,85508,69959,109409,192934,112882,143912,153356,147823,143295,163702,233135,134330,230678,171253,126547,70697,102907,222300,188766,152550,100925,122671,124005,54036,108228,210087,115223,92285,105768,70153,77599,119241,72684,129863,88997,56791,122954,130855,125733,142759,103582,126922,93478,70611,112647,151884,114117,218951,126708,260963,203805,106182,69057,171434,167620,169299,129176,78700,70357,102198,123007,173104,145415,153785,94730,104914,98627,246961,136384,122306,134287,120072,102402,97733,203090,100013,284189,154843,264750,217927,122868,102260,84642,191649,181783,226580,195457,157056,146312,131527,146017,166008,104919,155929,158126,134088,132388,265001,180059,134996,155193,188333,383750,223859,135778,143179,468679,237363,119307,179722,154698,192551,175283,200836,198962,105631,99931,108397,98667,125532
3558,ketopioglitazone,Xenobiotics,Drug,43579,LC/MS Neg,100004176,4165,369.09145,146062-45-5,,,,,,,,,,,,,,,,,,,,,,15464435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
228,kynurenate,Amino Acid,Tryptophan Metabolism,1417,LC/MS Neg,98,2224,188.03531,492-27-3,3845,3712,C01717,HMDB00715,703548,220559,607290,506238,576329,408423,547458,380897,515507,359223,546259,480101,360302,401404,538004,386888,670362,1600041,625839,507076,591577,476062,313090,321085,741026,486355,304834,319363,359083,660515,595926,416887,512547,505143,330560,456978,352753,348240,226683,251897,568545,195088,381756,345061,442276,427902,340198,502234,602154,430698,354026,582685,193415,530623,642732,394778,361483,409282,968846,309131,487739,708625,483863,413978,389240,692742,386645,263863,241161,271228,334548,429881,978029,837514,418513,473348,560909,365710,409848,662258,801314,842942,393056,403457,485008,545427,445267,982735,979469,843029,1167832,329271,433531,414164,716817,935602,1078662,885592,576912,598967,577667,579775,849624,1158301,815602,520084,553514,586805,952515,863080,861370,726805,880191,858024,543083,603927,522006,802479,743869,704962,885211,786501,691908,734503,734371,780906,587633,823482,474909,359591,276219
227,kynurenine,Amino Acid,Tryptophan Metabolism,15140,LC/MS Pos Early,100000265,2739,209.09207,2922-83-0,161166,141580,C00328,HMDB00684,10874191,9979128,10939925,14260060,22452044,18157156,23890744,17604356,14776828,15590947,21186436,27181206,14276345,13196463,21769792,22085876,26253898,28061208,20720732,24524028,29951236,14021616,12631965,13730541,16856058,19180080,18452410,16933802,17019750,13544202,16330743,11090352,12793618,17618688,17463918,20500452,19325978,12207154,13168254,12102247,14578380,15745053,21482424,17851822,20811476,20620764,12523643,19217996,22719102,25371038,15257052,19410214,13047766,14159473,21715998,19621608,17244904,18611160,36823868,25904176,22204092,23081262,19172608,29399982,26003368,27172156,24132494,17560918,19242372,16164967,12355638,15751437,20192968,20249554,13044642,20325944,18059916,14578767,13469809,21968112,17519610,24758228,14695695,17637236,21785476,17808812,21986260,27368728,20572316,21725418,21406890,14241312,16224743,12606871,21621348,21235356,24406774,19359412,21328642,15277961,19061328,20807828,22964754,18313330,28186476,19265198,17588272,19236924,25700490,16334943,26611208,29492222,26789664,28881126,15969472,18308570,11809594,23291304,22319764,18032570,20364236,20729060,23297580,20827570,18625372,26791596,28751206,32171600,17128412,20493896,12371004
2895,L-urobilin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,40173,LC/MS Pos Late,100002568,901,595.34902,34217-90-8,5280818,4444369,C05793,HMDB04159,124968,112258,423227,303184,696898,,134533,270461,105174,79022,955758,,,,1124155,250812,254245,800320,379815,1218270,141800,,,841659,228628,,,160665,,,492551,,55864,,,,,,,78942,,,,,,334886,1402979,411093,187065,66018,,583047,3033254,77845,1200083,2647910,2722711,659607,,57451,1349145,805003,98358,75204,124263,,,,,,,,1280944,2370441,,511010,281212,700759,97569,,,,164152,,,,,47720,,318164,303257,,135567,106911,,,,,,35800,15803,,,,101019,,258642,92119,492040,934530,,,,,,,,,56937,,52523,,116635,,40751,,,299000,,,
856,lactate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",527,LC/MS Neg,482,681.6,89.02442,79-33-4,612,592,C00186,HMDB00190,56479584,48935596,48742808,88411488,56748168,50008480,59580960,59557664,83556768,40306588,57393912,65525488,49590440,40093424,59969808,75175176,71619504,59640492,59109436,76853816,59763212,91083328,43763832,71468984,50093096,60520184,57553648,71213872,151581872,80153248,50993168,71244432,83903352,64393176,41755800,81035056,68226040,62941020,64291900,46706400,68824240,35937404,42037968,67287208,89471768,62117852,50043912,53485896,81265872,63124940,74877336,125722904,70403816,97769184,84885680,101512296,56888820,65483016,78971480,60512544,54430140,87774984,209533616,53535128,56455920,208506624,110597344,59313248,43568604,88521104,56944832,52670536,67451904,113309512,53033172,58347572,68625856,87512056,67046084,67149720,59474448,105361776,90167672,104060296,67627688,97184728,118567008,118496184,70005976,109154128,106709904,68141952,100331040,62086816,104928672,94301296,99506928,117036416,62618780,78738904,60609072,73969280,92220272,119399752,120629320,74224992,85803408,116042664,70278568,95509992,59752024,53833180,84082800,86300336,156767312,171228048,168163024,109362568,95485104,81199800,63006852,128190584,63265096,102856552,57348648,68547376,71505160,66067720,94518032,83861232,106288240
1882,lactosyl-N-palmitoyl-sphingosine,Lipid,Sphingolipid Metabolism,53010,LC/MS Pos Late,100009030,2527,862.62502,4201-62-1,,,,,2128650,3541507,2490823,2072798,1695174,1944772,1941203,1775260,1991048,3083748,2352079,1589517,2938522,1572304,1902834,2033774,2406895,2313329,1931895,3035943,3555619,1587750,1512339,2216044,1961053,1917814,2502965,3878312,4207965,2299887,3792978,3808916,3288639,2432439,2821448,3458800,3460784,1719286,2608223,2120989,1616076,1841853,2776197,2807817,2565138,4625028,2695529,2644977,4302275,3830059,2777380,2384176,2069910,1618428,2515893,3199604,2761183,2718410,1475884,2098247,2959217,2103983,1497490,2979981,1943834,1664910,2811410,3228228,2443664,2632963,2985173,2701996,2428325,3494741,2469739,2859079,4136929,2991587,3070647,2820945,4421076,3598622,3286350,2067828,3713162,4608299,2900087,1432793,2009207,1881809,2092792,1818136,1870100,2053643,2341223,3542146,3282239,2926620,1584048,1513943,1164503,1141322,1479927,1538254,2766418,1460022,2323912,2007100,4089365,5098394,1687439,2430482,1595300,1502401,2036175,1658991,1976247,1617977,1829537,2612367,2669569,3326367,2687374,2058237,2637089,1749679,1984881,2094114,2243580,2137623,2258791
3539,lamotrigine,Xenobiotics,Drug,54762,LC/MS Pos Late,100009390,763,256.01513,,3878,3741,D00354,"HMDB14695,HMDB05043",,,,,,,,,,,,6498453,277318,,,,,,43109,51333,550864,841755456,898843968,612525632,137993,,,,,,,,,,,,,,,44202,,,,,,,,,,,,,,,,,,,,,,,,,,,254153,,,,59936,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3823,lanthionine,Xenobiotics,Chemical,42002,LC/MS Pos Early,100003892,1730,209.05906,468821,6994972;98504,88959,,,185769,,126856,125220,111287,,207166,,,200365,274206,,81147,135620,262396,262620,200270,314753,84570,201794,169154,,93269,,152344,166965,,,,230693,179105,219680,62190,159284,183290,193597,,143544,74287,,,64453,,,,,99150,224326,240546,,200410,101846,,,,87178,,,,168229,313487,137863,,245712,222041,,,141477,,,,,,258269,169412,157855,119245,,,116173,248685,176148,,,101836,,109416,,264660,,204515,130191,93301,,,906004,93837,1018394,163934,366308,,,153909,62127,,147151,347544,422786,514105,203661,198144,354664,82364,,129191,190744,,894130,201805,,192801,174647,221535,,337584,,,251579,100887,,
1058,laurate (12:0),Lipid,Medium Chain Fatty Acid,1645,LC/MS Neg,181,5300,199.17035,143-07-7,3893,3756,C02679,HMDB00638,47752756,38300744,51048424,51199748,37313468,40351836,41622160,48941200,18200846,27660170,29788036,46269820,40608436,61741728,67490208,35786592,40927460,55243376,56467448,33631144,67997472,34003088,23367456,73930344,44928080,48171784,27438244,34546720,19130040,54667344,51667604,51810776,102649456,46210688,31213894,38381624,43111012,33202772,32702710,32332268,54325580,17916080,46296936,75330384,71218704,48516640,69303904,79086600,34162416,24856364,90893144,111758536,71019320,110645448,44324644,57171944,55300504,63072260,24867524,17501764,38101756,33159584,34138152,65858688,67628592,39378792,23846816,30171944,34245248,37067352,31078068,35338368,58078036,59163908,51545104,42995136,51870376,79371888,72691352,30009830,27934628,41139732,34308680,40121132,39989840,51626824,118444896,30925124,30230718,62674964,52035760,33861504,28448538,38167276,70660888,31803956,53021324,36336728,14778456,26137240,21348778,15346087,45567532,35397188,46244856,31459108,32493524,31036464,25351588,36282036,25522904,20950480,24475160,40054596,26609166,33413512,25010440,40997624,44691120,52798208,65868512,134628976,46246296,45688708,31104300,23062714,31795838,27394274,20088488,26345372,119816176
1292,laurylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),34534,LC/MS Pos Late,100001392,1235,344.27954,25518-54-1,10427569,8602997,,HMDB02250,3682298,5000421,3717751,3631459,4888519,5694619,4089661,5543056,1848694,2625502,3607862,7746021,6352321,6356672,7454015,5450147,7176725,20405740,12036666,7686873,6306494,5249157,4342195,5160076,8120093,4557135,2843413,5059686,6566044,3003859,3405043,2446758,2954724,3197425,3133587,4578120,5391966,3708574,4335748,1228480,5386230,3156827,4682047,6832526,8675676,8450432,10140011,8783363,4970001,6040692,4030018,8736397,6688844,8274540,5914993,9495238,4368877,3599026,4655694,6813688,6433316,4423013,4507284,4739050,4299353,6881879,10737755,6262493,33724208,3427629,3286775,3244797,13276712,6684746,3790360,14633670,5946328,7257654,5258053,5805947,5424877,5541305,6755659,5173359,10165220,9835876,9871272,7652587,7556574,8132688,17342056,3488958,4693962,3359766,7574828,6528347,6840481,4909786,2381711,3636682,2882291,2386596,9624043,8542580,8310419,8950399,8553454,4497913,5792163,13591749,5008803,5438984,4818370,4480162,4532026,3953179,4039279,4773029,6201204,8366452,9541877,30080576,28074268,6082070,6666820,4563089,4849787,4839895,8284325,9388491,6272093
265,leucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",60,LC/MS Pos Early,397,2864,132.10191,61-90-5,6106,5880,C00123,HMDB00687,649485056,539958400,650381120,666242752,873513216,663379584,683359360,914992832,565884288,575964096,717615296,677631616,535381792,604457984,722903552,544782976,708699776,689369600,674913472,555064832,682453888,859653888,568284672,730474432,838380096,666146176,491504544,589089728,606944768,776700416,626925120,716450944,671938816,825692480,631098112,767516992,794582528,589822848,542044544,533355136,848406976,593647680,672556224,561991296,751917504,778180480,538175872,606410368,968578688,806277632,617766272,823703296,606557376,684159424,781458240,655132928,788996672,858486592,1032011200,627432448,757151488,823318400,734391232,593592064,711572416,1163788160,646926400,778404864,614498816,685294080,706810816,759107392,678960064,663645824,745664512,614558208,598252480,686919424,687624640,882406400,761211840,684470016,890310720,819166016,744963264,850895552,650848896,994801664,918189568,1035333312,1168780032,737580224,702082944,723482624,970866560,859418048,860136000,880591744,683775680,700401984,775603008,799271744,1037076736,994797824,1118216448,1011248704,944112448,960967616,684678592,586104704,824689856,759356032,942445952,937015424,889738432,1004530048,985589120,985187200,827731520,818340224,758091968,914411584,843116992,1060880704,920193344,992765824,975839744,1066527040,785119296,782135744,697924928
3562,lidocaine,Xenobiotics,Drug,35661,LC/MS Pos Early,100001538,3250,235.18049,137-58-6,3676,3548,D00358,HMDB14426,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,286580,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
1105,linoleate (18:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),1105,LC/MS Neg,180,5535,279.23295,60-33-3,5280450,4444105,C01595,HMDB00673,3425506560,3385299712,2739007744,2257225216,2422797568,2487355392,2006778880,2445756672,667504000,1283032448,1218655104,2057967488,1952613504,2234943744,1982255232,2476912128,2232862976,1909612928,2509389824,1728295296,2160034304,2401413888,2797410816,2630307072,2549111808,3533198592,2169434112,2621314048,1534082048,2669702656,2830168832,2785248512,2756123136,2921967104,2225197568,2195922688,2260087808,1800506496,2199262976,2212212224,2877499136,1639786112,1317708800,2246228224,1677856000,2353080320,2638972416,1965639296,2849962240,2695259392,2960515328,2009364736,3026624768,3298710016,1832978304,2673403392,2640098560,1738838400,1818895360,1615580800,1696776704,1330437248,3168557824,2994762752,2598696960,1497441920,2043311104,1795066496,1263959424,2802131200,2635397120,2466022656,1899016704,2684142336,1813768576,1402411392,2015645568,2761840640,1448158080,2631296000,2649261056,2423168256,2800621312,3373463552,2860401920,3055006720,3557800192,1695629440,2447192064,2229859072,2508286464,1950353792,1978660224,2406783744,2189209856,1993872768,1726463360,2251951104,1504933632,2367592960,1411771264,1066647680,1861873408,2367857664,2800638208,2504592384,2573229824,2753877248,1429503872,2808641792,2163843584,1802985728,2245523968,1523049856,2233896192,2390262784,2481146880,1327016320,2226928384,2362510336,2397642752,3483516672,1597728000,2425339648,2206843136,1492808064,2129711232,2038042752,950732800,1731774976,1753072000
1107,linolenate [alpha or gamma; (18:3n3 or 6)],Lipid,Polyunsaturated Fatty Acid (n3 and n6),34035,LC/MS Neg,100001337,5450,277.2173,,5280934,4444437,C06426,HMDB03073,392269312,321912960,230797632,232271936,271769248,267061456,211813392,289443232,51622064,101971176,87625296,241531104,198126192,207094016,203497376,232207920,208186672,177285232,198575856,73211664,203664016,278228032,253608048,288716096,284873824,359856096,159218096,196716640,93606920,312060384,270724832,251406752,330465536,316698336,197549824,165099696,159373648,228132608,236621472,193987920,306246816,110551016,97820240,201184640,189900864,208724000,199109936,219650400,264266944,201923680,258830624,251619968,381678944,509484800,207690432,287499136,234709600,213238176,163676368,110679432,149454768,122773176,424376032,305037216,232370448,143805376,157377424,107440168,85518872,356990496,268640768,304371776,177603248,275087168,203992160,129906664,188845056,251865904,174551136,279783328,270733376,289561920,304232352,386965664,332239040,398180224,497814976,204359696,233268272,347174784,281360448,220154512,213453040,263279088,273717248,184959600,193140912,239375392,104870272,208925872,124544336,100451080,199564352,196663072,276336064,228141776,250392592,306795968,151692048,320276160,227066416,142866896,258115488,168322688,190969360,214724704,228002608,130273840,231583984,192430784,208924672,435376768,144396336,293843776,222937136,155836544,212050224,218655008,53599284,106242440,134025520
1464,linoleoyl ethanolamide,Lipid,Endocannabinoid,52608,LC/MS Neg,100006726,6150,322.27515,68171-52-8,5283446,4446566,,HMDB12252,314077,292724,182453,235505,252132,146814,238023,163289,,74541,53665,177066,112321,158650,179728,246930,234083,138172,193388,85239,235069,296528,255256,334288,294209,291257,30262,185259,62747,311977,324195,427028,371979,312003,165253,245954,288496,363185,197038,127893,256076,168348,114176,141480,170264,192463,131181,164837,315117,248378,275012,255622,360677,350262,202688,254107,199935,189724,168467,48459,168637,111391,413018,340616,275208,189327,94234,151216,157161,351478,236977,255007,198839,165551,211087,253012,216869,222026,172923,389276,272465,422606,380743,335451,191099,362804,339065,147962,158749,192665,245335,200637,240051,120064,339031,315483,257118,349406,154595,375417,211476,215415,200308,162059,224032,155387,219880,127891,250059,490344,306273,288046,355127,198304,296384,255093,346670,111199,321855,195785,157832,236450,142346,202358,180720,115711,153178,140914,82997,137507,106277
1298,linoleoylcarnitine*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),46223,LC/MS Pos Late,100003151,1430,424.34214,36816-10-1,6450015,4952667,,HMDB06469,5323508,8892142,5202766,4721106,5624372,7671127,6298973,5724200,2381339,2880123,2731981,5418811,9020908,4762037,4276103,5032795,5828339,11133933,10569831,6465826,7062747,5657760,8843844,5261475,6045063,4796847,7470265,7038047,5494708,4800388,6884077,6034591,6966114,3995772,5144610,5855372,5343463,5403904,5812774,3757353,7261637,6231838,7397293,6977956,4782617,8074082,6051601,6653837,6304623,7619652,5119090,13571681,9567586,8361658,3910577,9052120,5084607,5329106,5115441,8801608,10531435,5388871,8326885,7488505,2823630,4642168,8447426,5345534,6084516,4708222,5460141,4899385,5349829,8785954,4780724,7126822,7737539,6478485,5838686,5301383,4399234,5154838,5091089,5580383,6943374,8417700,7444462,5468964,8218016,8662669,7555527,3440529,3845629,4274499,4490182,5066780,3998623,4222387,4754143,10096866,4560007,4989991,3768644,3262211,7338771,7098775,5836003,5516857,8866143,12911407,7871830,6723543,5956319,5338082,5038072,4223315,5071090,5967759,8890689,5842486,6008014,9382646,6170047,7736846,8451086,5110407,5240251,5258817,3018953,5293794,4385838
3524,lisinopril,Xenobiotics,Drug,54787,LC/MS Neg,100009389,2617,404.21909,,3937,3800,,,,,26173,,250328,458747,366365,218687,,,,,,,,,38699,312921,162391,143201,,,,,,,,,,,,,,145332,,,,,,,,,,,,,,,,,,,,,,,,159456,106988,,,,,,,,,,,,,,,19001,,154745,,,,,,,,,,,,36228,,37804,70493,,,,,,,,,,,,167663,255190,,,,,121708,82292,,,,,,47587,,,,,47108,,,,,,,,57156,87849,83256
80,lysine,Amino Acid,Lysine Metabolism,1301,LC/MS Pos Early,407,2850,147.11281,56-87-1,5962,5747,C00047,HMDB00182,478462880,517660928,510614592,481759584,623190336,643482112,585076352,601091584,525659328,546408064,574300096,706134464,500027072,558567488,547396032,575850816,580102912,497663616,505365600,493261120,561266112,653382656,515929408,588397184,760735488,584198784,543944128,561658432,559994560,698736064,471099040,483717536,591675392,537839680,436544064,646750656,587532352,616865088,515667456,522959264,565856064,579005504,462859008,423801792,698613440,622708160,574095104,553419584,711964800,749244416,553577792,667238080,646680512,650503040,712074304,646525248,632871040,550270336,762368512,666515328,782655488,774217600,635284928,663201088,745258944,803705408,621603520,699500480,517947776,650895680,661355904,823371712,559328448,588424000,490095360,630261184,511683648,498020352,519781728,658206016,656341632,700389952,629069440,635439744,623028288,602314624,485131936,707150848,701276736,728017600,726502272,686537088,549301760,655274624,783065792,704732032,751619392,657878912,635367104,578116224,632269248,729578560,656006528,612004288,882726848,786716928,717458624,697167936,678846976,550849600,588998592,534046240,599187200,593529728,747289536,760335232,725493568,619616128,618086912,701369536,757553984,702956224,673362944,769734912,815501504,493078272,525631168,569840192,536132032,575640832,457469568
1035,malate,Energy,TCA Cycle,1303,LC/MS Neg,409,615.6,133.01425,6915-15-7,525,510,C00149,HMDB00156,14252014,19274462,16690159,20242860,13290377,17228308,19948088,24945160,12736181,16164714,17660044,15866591,16495434,11177610,18538514,17201476,16560964,23572994,24843648,25576478,21342286,23196570,14380161,22515506,20509664,18826016,24137028,21312694,22340606,14772787,14602339,16645000,19353682,12717791,10738450,19875806,18289720,15917867,18218600,11272413,14718509,14674952,15332871,26325450,18761516,17179456,17638488,19009074,22855990,25525784,23146628,25431792,29955354,23025376,18383428,21503178,19124266,17471170,27865358,31112556,25818996,26907860,27852184,17782244,14164758,40658160,29502124,18965672,15245698,17805394,18753636,17311568,16486113,20130648,16383243,20789160,18980790,18297562,18332180,16605841,18691660,21150484,21492310,16199921,22959402,26483856,27266566,18684372,19379424,22011420,24859748,18611140,23348380,18332528,18641426,17966344,20325702,20095358,12960431,23420984,13825579,16818766,20127488,23502952,23012036,22703520,21951444,15445187,15815882,20414502,18334848,20777416,20514652,24871268,21051060,26442706,21581358,20921312,25942492,15824788,17209044,24636734,17721350,19053664,17455004,16337899,13786942,16765692,13933025,24832906,39575820
1191,maleate,Lipid,"Fatty Acid, Dicarboxylate",20676,LC/MS Polar,100000707,2510,115.00368,110-16-7,444266,392248,C01384,HMDB00176,5419740,1620896,1175953,1079815,1747624,1460368,1633911,1528818,940788,1224149,1118401,1521809,1365957,808046,2035651,1969844,1509442,1422170,3172248,1535736,1875665,917381,1121749,2642102,1827603,2166810,3006454,1926280,1686964,1137574,1171053,806701,745417,1306597,1530683,1597992,1453181,591106,1111382,965134,1212035,1496109,1023043,1658450,1662071,1638981,1440144,1376892,979501,1648362,1128069,1585667,1804529,1629250,1747490,1923240,1421034,1566797,1297579,1621962,1304252,1355628,2802194,1598958,1208566,1727110,1591344,984485,1957621,1162755,1077651,1017531,1833519,1933190,961238,1873782,1166062,1136643,904168,1295159,1440105,1557532,1816805,1460918,1398402,2072841,1816240,1945273,1511727,1428048,1403718,985932,1133894,1109056,2068159,1323190,1932199,1603316,1057264,854912,938880,763574,2150457,2519323,1379557,1442594,1587938,1203423,1124928,1146102,1217910,1721215,1195092,3314262,1542115,1920861,1587506,3821349,2498162,1362535,1410589,1705858,1430606,1933175,1500229,1588211,1252319,1371069,2036548,2069607,2916294
1252,malonate,Lipid,Fatty Acid Synthesis,15872,LC/MS Polar,818,3447,103.00368,141-82-2;26522-22-85-0,867,844,C00383,HMDB00691,3329509,1267569,,1658666,11097263,12228829,12835700,13761596,8360498,17372188,9069070,10326129,14234820,9148363,15974555,10872693,15769020,13412059,15291609,13945214,8192345,14087349,11282538,10482153,9645211,40876,324819,,815427,6820854,14632659,10819003,14022109,13003370,14011082,20320516,16913676,5100456,8341888,,2629040,1982414,1177386,,6153808,6092184,,2889149,10213519,15969258,15166084,11019303,10291951,7567808,16452549,15867042,13359485,13336071,14649644,17760488,16147941,12907216,15276188,11258991,13045988,7755163,17908512,8773460,8336073,12134841,10489440,10576411,14043928,17213948,12922236,4547094,1680249,,,14187283,14334039,16064971,13695396,9974306,15164709,12698560,11952819,14487731,13128707,8236233,12478739,2850691,680776,,11739868,10117412,14886523,8855093,,,4285020,4265664,2069309,,15127596,18083360,11916960,12921375,13656635,14492831,11528373,13760487,8581206,9536703,9019740,14599499,7636450,11289707,12835730,13962755,7302727,15387528,12105700,8477633,8509001,7099909,10745611,11308701,4651972,7303083,8148637
1251,malonylcarnitine,Lipid,Fatty Acid Synthesis,37059,LC/MS Pos Early,100001526,2086,248.11287,853728-01-5,22833583,21403153,,HMDB02095,235032,,106072,201496,258126,226598,269375,218722,376689,353354,521576,259565,199263,290264,431478,507747,496771,398680,318960,306073,318617,191572,183378,144537,146477,126553,279110,152013,221669,197169,223601,217465,182067,292133,289827,346398,357388,62090,173763,120599,228833,184404,160160,200421,192093,139458,178063,300477,189356,165332,179617,306347,242931,357100,256515,279391,238807,197860,357822,377008,362659,267770,323690,272206,223268,301397,272494,313239,286318,292717,234475,267279,426520,423719,262048,299706,214795,,130052,343281,304629,158819,290239,160716,199547,165998,259510,431534,475816,385772,376910,115940,165342,52815,389644,321122,253825,316097,283770,315105,281374,283659,451375,381116,344238,426820,261583,316340,212643,294790,330585,273035,291415,234533,283098,434250,320217,499019,363367,726394,755567,711411,755937,194363,192511,247523,400075,311694,280727,356008,314773
908,maltose,Carbohydrate,Glycogen Metabolism,15586,LC/MS Polar,913,3329.4,387.11442,6363-53-7,10991489,388469,C00208,HMDB00163,1986891,813962,1084836,1706312,714503,354378,324098,349177,1268809,859475,573072,1320319,1630530,1142919,1634375,1135775,2153976,1495823,413198,604735,1724449,1457879,1035975,1244972,289039,1617885,1601935,864399,2165907,1330193,2121253,1222651,3243833,1168800,834375,1251993,2111793,584021,377496,504124,364634,1219270,1279911,500756,1075096,,454046,1039877,1241977,436020,877874,2344620,2021010,1906546,1742613,2588053,1617436,3246236,2698161,741362,1048537,2805647,21313660,1010487,420961,1367297,439285,957897,1176608,612155,434579,543349,937627,1321831,786538,1155403,1140957,878412,1268456,1457858,1413599,1053040,6257327,777625,472278,1651019,2492355,1338426,931625,2138392,4729148,1086298,1773441,426065,2486226,10699605,863736,474176,1152725,4196820,798282,340131,3796303,2410229,3593659,788106,1708999,473169,1163014,4550303,1251995,1326960,6626459,3818573,2727195,3875916,1416587,1412796,990580,1847446,1212013,5842840,4767050,1471653,2288466,3168357,1437068,1016055,1752953,832623,1023642
903,maltotetraose,Carbohydrate,Glycogen Metabolism,15910,LC/MS Neg,100000275,910,665.21458,34612-38-9,446495,393830,C02052,HMDB01296,267785,16498,67369,163953,49818,,,,346197,207656,36312,44677,113519,,,44519,301105,148377,,,145125,82340,27483,121295,,247612,159989,116875,396107,167183,264092,61238,462579,276609,148255,134895,339383,,,,,168957,142894,,,,,130387,94361,,98968,309055,411707,343828,236332,411992,210052,383114,298895,33307,79547,458437,1455596,95319,,,,67079,110138,37141,,,15921,106995,,,,,81261,21471,90862,,805980,,,268376,527587,260829,158151,266455,1124810,79422,204736,,160273,580943,,,97137,598879,,,299613,292941,557435,97687,214897,,,699960,,87692,1443434,362994,,658439,253020,358669,192155,223189,125594,1797754,841723,65137,318173,571774,113256,135962,350341,,20357
905,maltotriose,Carbohydrate,Glycogen Metabolism,44688,LC/MS Neg,100000276,812,503.16175,1109-28-0,439586,388669,C01835,HMDB01262,544784,130475,256441,397791,175628,,54201,127656,572144,372362,223950,315049,344360,268590,524095,295117,690900,437849,,118084,432771,299217,258598,319215,,500920,339956,264435,735701,462442,660617,415150,1250905,551467,261145,403506,745356,55523,28730,,,381542,389149,89381,177908,,106509,279335,395257,82656,280998,646725,826620,623497,531355,897773,,931156,832450,163722,256769,1094547,4205477,227229,92162,261284,,239415,307903,156343,,122846,162586,299043,154163,198141,183837,175916,243711,299872,363068,203775,2021672,270013,124632,566543,1039667,535561,377910,729192,2003855,264751,482222,112605,636144,2577539,150029,,266291,1301056,178801,,866618,640690,1245292,299260,562567,,219189,1455152,291072,287661,2753815,996423,298158,1367978,545649,576844,311966,579485,344573,3134133,1644570,310343,706632,1091730,375155,302947,648496,149754,156035
949,mannitol/sorbitol,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",46142,LC/MS Polar,100001740,2260,181.07176,,5780,440,C01507,HMDB00247,6771520,3316187,29435684,5651019,6704640,7297875,9600006,7418820,1939755,2363836,1963180,4903960,3609455,5301027,4363102,4987380,11169350,6780368,4094571,4815780,6371593,4465316,3925519,9464886,5217216,4726348,9336144,7141409,6764832,7112426,2639191,3400531,2218289,6733622,16132040,22253706,22354912,4188947,4580803,3753809,5871332,6592262,5711924,4338366,5432976,3641428,3684074,4196569,2870913,3004535,3549347,10131238,4082406,4389867,4926228,3652695,3455478,8112593,7816669,3777275,7319330,5923756,5837136,4111990,4682675,8673549,4958620,7585669,7176471,5056248,3812752,15100761,31422296,42883312,87429280,31713616,7048696,25554872,20053172,4339262,4698336,3850473,4713187,4144466,3884312,4059682,7724226,5565967,6362772,5349295,6664529,4701075,7623866,3781394,4462593,4833878,3868908,4550304,4478545,10867150,5376828,4640779,17179572,9969488,11191824,4420362,9466536,4891678,7665625,5974313,7179700,12239285,16082886,27582292,4262182,11716981,4918037,8190025,6254984,6401975,11383976,7144861,8540738,10100683,4641717,5321521,3352726,5753006,21872690,12225676,8670536
950,mannose,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",584,LC/MS Polar,803,2200,179.05611,3458-28-4,18950,141983,C00159,HMDB00169,49179104,41352684,44391556,44092272,48451180,28039424,30575784,34195732,19546946,21282044,17033022,41980908,46327904,42212352,13510216,25824732,24022044,21441272,27745084,35009312,37847980,34637776,42443088,40133236,41298196,44883264,51378808,38355392,45831748,33810020,44424388,18856046,18504388,39003532,31769866,30949708,35988196,56982260,38628636,36689840,72935288,35742148,41361196,29184624,51606336,66277704,33442450,29935684,29474882,38176160,33214358,80751144,28061758,31492880,50223480,53583792,28413466,33235728,42985132,32415064,35862800,31569450,33085532,32854868,34210888,33766696,32059228,29434276,25327694,42925996,39429204,35670524,46529484,40015276,19927558,29880994,43984864,77572352,50766496,44348104,34312368,36449968,37681632,37813308,38356720,24117314,47601248,18590222,24854020,17470276,25187494,40531660,46618288,32374540,20603876,22937884,23277780,19563968,51832264,27935444,28463536,44681672,90679320,47662080,42687184,31778872,29162808,42925768,27195360,58320248,66562516,39262520,48257172,47054884,29328248,29055900,39879772,33308252,40417928,52225644,35903328,54773444,49155380,47250048,32333508,54157116,37803996,74475808,73358976,70379840,53935244
1067,margarate (17:0),Lipid,Long Chain Fatty Acid,1121,LC/MS Neg,891,5731,269.2486,506-12-7,10465,10033,,HMDB02259,89771144,93995144,67297432,63779928,110096672,93602872,77792000,70837528,34088144,65645792,58119848,76211392,69942208,65226000,118293664,68010632,64407252,47165116,69741496,56908256,37421452,58163784,65519136,68894584,65054356,119953672,66890880,80875016,52967544,76644640,94424504,80524368,68401880,94430568,69714416,71268696,57527000,60477296,81490232,70571224,109236920,63946120,40226312,57405512,57557896,94066944,82834080,57534420,92396072,80687656,75289048,57297904,78829568,65605452,82587096,114101104,111404296,71933632,63646032,66233528,54997192,43649236,91014520,69043672,70952280,55058528,64557224,58368748,51949060,105647048,104083832,92514576,56277420,76531632,64198820,46154352,74181424,96307808,54039140,98019136,115023296,89766624,100045744,114887296,83244176,103925240,103147256,59266952,84429240,81081072,93053256,53220180,57956424,75129568,86036536,71031824,72987936,89111760,47846072,77946504,50247220,38240064,80966592,121052592,114483944,101919272,110539032,102862616,31434926,65021692,72943408,67849984,67972456,59980652,59721964,74011504,79416544,63380812,87150008,73915376,64622716,99753128,50395504,74309504,64492256,57770080,88273304,86750616,45269040,72377408,131501320
3568,metformin,Xenobiotics,Drug,38306,LC/MS Pos Early,100002405,2817,130.10873,1115-70-4,4091,3949,C07151,HMDB01921,,30894340,,,344187904,348450720,,,45419668,212108176,95108872,20058848,,1381050,664441216,,,1392636,1459487,1386281,5814079,181788352,,,,405570144,387569056,283083808,291090016,324200000,,,,61097052,21184350,,,36797300,28813540,20004864,11943589,221690096,,,392330240,,,,111113368,81695408,,,,,,,165654592,140359920,257032208,300211456,174696464,192607552,52688968,1185965,70061200,26887052,6147952,,,110150648,94585936,102184392,141589728,153594880,186789376,289254976,185670032,76196840,180860064,,,,243559056,545264896,305553728,487386752,875398720,334904224,517647744,626317888,234996640,,,,57623392,,,,777368,1596789,94028320,32399020,,,156147536,244450448,236561456,157824608,,,17327392,,37265408,156781840,14926802,49128104,,198015072,569899904,143312240,159645936,193167584,172100416,223509008,178553888,30624208,267024864,66181468,,1129235968,1080416896
324,methionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1302,LC/MS Pos Early,415,2526,150.05833,63-68-3,6137,5907,C00073,HMDB00696,254130128,256432288,281298016,270858528,209085200,208702192,251946640,229511808,185119040,224248896,241279584,250559968,224730656,232550400,173125712,222431632,259843856,282547008,211969600,187357968,242759424,279640832,209431808,288100160,374487936,197957008,201920928,215324080,194054256,324848416,232230704,219810672,362600192,208664320,182505760,245475120,189780032,225057744,249995936,292489728,236056496,248689040,266110016,305507552,203591680,205080736,240345776,256152672,252455520,257884896,255142128,250583536,267783216,344388160,326077728,262562976,268426624,271758880,265062592,245273696,231456192,258389808,218034048,255768656,264156464,418842400,267006832,274744608,251890112,216309232,252960816,285938880,232289344,211168080,217684800,238051040,234900080,257060272,285953376,259221760,245578112,254186752,214652976,215731088,251105872,227450240,211959344,322631392,272384384,288398848,293539648,233934704,265854608,266196064,274107424,257298816,265282496,254674560,269488832,269442560,247259136,287478880,293167328,309520256,366100064,314941408,295867392,326553888,292789856,238691808,363069312,268168432,359252000,377650176,232818864,281620608,238798304,236345808,280710560,273528416,353068736,317528384,292616448,295796800,270300160,253097376,272646016,275664032,182317216,236694944,194268816
328,methionine sulfone,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",44878,LC/MS Pos Early,100004635,1250,182.04816,820-10-0,69961,63154,,,1821314,960468,1555431,1246244,1967451,1066464,1493853,1341032,2180956,1818274,2830005,1790759,1241522,1630322,2710066,2457411,2396395,5653807,2828799,3720076,3789292,2732823,2159857,3210996,2065374,2076886,1406940,1438723,3552172,1135976,756097,1200413,1104051,1971572,1386945,2120527,1783049,927236,1014155,1026928,913031,1209720,2073328,1036311,960800,1918206,1737086,1318155,1428679,1457430,2024883,1622370,2318312,2000582,633350,399608,969195,917480,2646943,2475386,3573827,3323924,2571287,1713403,2681443,1094947,838012,3748411,1315785,598777,793553,698278,6023125,6902459,1012632,6697627,1433332,881317,1432040,2339879,2295468,2111196,2958172,1982385,1983719,2885001,1280719,2517329,2945016,2406145,2561707,721468,990693,1090624,1688117,1823371,2158367,1223923,2103754,1993966,2140777,1884587,2294260,2090247,3232347,1907107,2268156,2238427,2725678,2215195,1960535,2301598,1558316,2350130,1092453,1619466,957797,3699491,2866842,3266483,3379446,3910201,3303661,1136355,1733449,3274610,2062581,4304089,1215755,1486532,1195554
329,methionine sulfoxide,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",18374,LC/MS Pos Early,100000039,1272,166.05325,3226-65-1,158980,139840,C02989,HMDB02005,5955999,5932922,6552305,5400584,5422365,4149051,4813572,4424721,4515925,4221969,4393785,6593817,4360147,5403088,6074251,4014642,5232672,4796904,5101735,3925098,5024964,5421346,3735866,3978716,4795420,4834503,5304115,5088837,5334614,7178454,4176334,5333831,6096308,5574662,3845714,5005739,4768419,4105166,3446401,4731973,4026620,3820413,4424083,3859841,2753021,3154297,3400308,3644347,5789235,4398403,4619944,4871755,5177422,5695099,3915829,4217809,3927874,3964592,4867624,4209712,4497833,5490091,4656441,3870484,4183760,9226422,5484496,5772204,4230401,3933478,4549426,5540682,3856199,5880680,5778910,5081378,4480813,4210541,4281875,4729730,4906843,4558519,4733429,3541624,3618522,4716207,3607387,4949482,4867289,5177559,4428003,4263507,4338750,3944228,5433375,6344983,4551949,5064089,4511842,4044904,4289640,4195859,4943534,4502350,8246130,6535108,6334745,6486347,4680616,4242526,5162827,5249090,5984486,5290597,4775883,5633109,4765105,8407015,6313974,6527363,6470219,6296038,6715159,3714174,5392092,5052097,5259609,4712724,4242977,4551945,4483569
3324,methyl glucopyranoside (alpha + beta),Xenobiotics,Food Component/Plant,46144,LC/MS Pos Early,100005864,832,212.11268,,,,,,732091,105889,327911,,219116,,724704,561550,,988718,,654520,216988,836422,130907,,,410442,,138547,537995,,134841,625246,318871,635810,253568,306451,719409,264714,,516138,216823,592096,524470,526002,1036158,,,435460,,302663,195836,,,,516867,673799,,151380,381389,455326,926377,7921402,242827,,237629,,,236648,94705,157772,345732,170263,198547,,206890,,182424,,201163,423034,337615,280812,695439,478316,309656,182747,365488,,182782,364108,415452,385547,1287658,1005911,677170,553805,511246,459332,781981,235547,647329,241148,655379,1026017,812532,312399,557476,1071161,1086441,353637,,438158,357965,408861,374408,510043,320229,,152122,218432,190234,467814,489653,,363426,,,348501,373035,436005,351314,,689105,244893,383699,682835,212318,312875,247516
3244,methyl indole-3-acetate,Xenobiotics,Food Component/Plant,1584,LC/MS Pos Early,1104,3339,190.08626,1912-33-0,74706,67279,,HMDB29738,415610,1074693,637990,778399,357710,534536,358708,564299,261998,403648,627408,658301,309561,185778,1207249,475496,439340,420730,189662,1015776,1258837,96993,63465,,216332,303661,155869,224369,353527,258098,364030,156390,76795,255958,242553,504916,814719,118189,128753,264718,177164,222341,327511,243863,229103,208097,259903,253809,437548,456591,174618,133699,310822,380137,233056,188204,840264,933826,1373727,1125203,1180257,697449,180210,216220,436278,485926,322212,221604,128297,214528,237048,225014,361377,492105,55238,343671,286187,157421,302626,342228,543217,395358,128300,220920,149420,299124,429371,218282,232759,298310,248574,186135,193025,188606,631743,773942,488799,796955,274784,389066,235360,247965,535103,375392,101514,161733,217297,191955,855021,530533,258489,776007,261884,300906,98116,132865,155487,646034,729050,329087,214599,385420,211983,143008,207542,1920594,737825,3067438,670504,442262,2333892
2978,methyl-4-hydroxybenzoate sulfate,Xenobiotics,Benzoate Metabolism,48429,LC/MS Neg,100006116,2873,230.99688,,,,,,3666673,9412806,3651190,2327186,1643300,1166926,21839332,44765616,468352,376741,1133999,2458809,958317,2191049,6906870,44965764,7881949,192040,114793,171434,1317610,2727548,3586583,6684639,6300370,109373,85731,44241,1264966,3817639,17891410,5599409,5647851,160475,34208,160516,32916,8957092,30273460,21851798,239099,482859,164570,558761,1027179,5806563,120296,47346,439093,3503327,478385,544532,733350,893821,5620580,360645,14768929,4496472,179672,38219,52253,1264835,5756032,3646068,5031294,1246513,452421,86452,2869465,23794960,27824870,14932000,7643290,87708,17853632,1509320,14726321,16632579,2294600,380767,39990,1524303,618789,5966252,11622550,20440652,3062796,341346,1645668,102785,2422347,4841000,1456491,40911264,10607606,32474534,21024022,790173,1622943,7601069,5715391,1022750,673144,719776,354219,1585788,357986,738160,26756328,32157094,835569,1142615,67080,1108819,16611157,10177460,4005570,86951,524944,132523,329105,835411,1813194,216993,222654,285917,265679,2859689,341966,3514831,814699
1271,methylmalonate (MMA),Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1496,LC/MS Polar,418,3078.4,117.01933,516-05-2,487,473,C02170,HMDB00202,4960319,4596225,5272818,3670517,2770710,2252199,2837998,3342957,2277164,2064144,2795508,3648108,2752711,3358670,4404490,5625389,10134189,26859964,3844326,13365313,8078192,5055786,4030997,6841448,7497847,3491152,3290058,3654323,3249433,3414431,2454017,3762460,4458214,3822722,3565103,7969327,8912197,3185924,2219364,4287316,2406957,2587372,3535865,3156611,3075140,2302617,21551832,22287662,3551685,2705419,2665650,7932756,12571823,5900223,4206364,3684999,4257000,5376824,4959899,5012359,8546399,5919795,4536876,3695830,6768370,10176252,5540636,6731091,7777802,4757326,3978472,5270063,5054358,4432130,5063625,5907837,4940626,6261445,15198578,3239811,3767573,3735550,4376756,3660800,4310291,6294068,7147926,4358873,3291616,3819853,4624819,4089316,4001461,3712951,5122314,4939312,4622570,4569606,6158272,6438450,5009344,6407608,5720806,5263312,7983374,5499891,5299549,4888862,5701910,5359616,2816405,3547886,3286333,3569422,3670739,4186672,4191126,5765469,4707502,4007659,4438186,3400167,5853089,3342805,3560476,4900223,4128145,4031172,4872929,5419813,4158185
285,methylsuccinate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15745,LC/MS Polar,2051,2800,131.03498,498-21-5,10349,9922,,HMDB01844,1229668,575812,606395,1374231,855280,804566,989561,1065160,557250,598190,516121,578037,476318,696015,1077369,632315,723602,1295129,1250582,922201,1062250,723715,630622,787681,1319334,1106820,678703,859095,699137,381878,526695,670642,629620,617314,930092,738994,756333,737678,641330,860592,539841,455829,626985,695605,1102011,636324,666732,763396,435832,770816,720345,754969,1185987,763279,646621,890377,753274,650511,1120282,1131619,1117280,1170759,1038583,941351,1517190,691423,670728,659415,773119,789166,469258,571695,957483,956184,715822,818146,479768,560400,522390,983855,730607,1038983,1118286,434744,515086,720257,1149679,792759,1313805,850212,873624,404659,790926,642874,580330,727983,1216010,790591,561491,827282,600069,619199,537102,615217,579367,454086,755805,814189,636825,723808,523590,713134,868733,868160,569016,617385,620923,911818,1068971,1008141,1146140,762020,1058351,1083237,750371,645561,663458,718895,1635455,2065475,1995430
3572,metoprolol,Xenobiotics,Drug,18037,LC/MS Pos Early,2028,3312,268.19072,56392-17-7,4171,4027,D02358,HMDB01932,29854174,,,,,,,,,,,,,,,,,,,,196670,,,,,,,,,,,,,,,,,726741,167683,,,,,,,,,,,,,,,,,,95689,453377,,,,,,,,26527674,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3863231,1318847,,,,848642,,,,,,,,,,20933606,556907,,,,,,,,,,,,
3574,metoprolol acid metabolite*,Xenobiotics,Drug,34109,LC/MS Pos Early,100001385,2950,268.15434,56392-14-4,62936,56653,,,82666344,,,,77604,,,,,,,,,,195835,142540,322794,,216316,134645,598807,182989,,,,,,,,,90471,,,,78008,,,7038907,1738598,33014,,,,,,1631000,,,,,,,,,,,2690540,6376225,1488817,,,,,,,93613568,18280,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,60011880,34917488,,,,34316912,,,,,,,,,,139411952,9802617,,,29384,,,,,,,,,
1466,myo-inositol,Lipid,Inositol Metabolism,1124,LC/MS Polar,363,3506.3,225.06159,87-89-8,892,10239179,C00137,HMDB00211,7904957,4728859,8845219,8919088,27827750,16139536,36207248,28120848,12565405,10653172,10669563,13362916,9216802,10455734,16532959,13124758,17978734,23667612,15237405,15153265,11820341,10879212,8759838,8695463,7847905,8735425,7062089,6811630,10282386,13724584,10680211,13710369,15694955,22645424,14799527,32691760,35749524,8215674,9173713,6577703,6451417,5437980,5435383,4877091,5977971,6417294,7158641,8662250,15774029,16062310,16396147,24449192,26692442,41456220,20350132,17846314,19950054,18232536,29580416,19006220,18114228,22870644,10827826,11751962,11018778,8874987,17356596,10403154,11273237,11470538,10268531,11411689,24910240,26738168,16064944,13723372,7444385,5663300,4786622,30595480,24453642,28641660,24647656,15333865,16992468,26629668,23460340,26240232,18472652,20014184,36889376,4324717,4570049,3005497,23569896,31973690,25847768,22823936,5549994,8924817,9346964,7994865,12911442,12972827,17508824,19468772,18533306,19480392,24378448,23131376,22478782,22898784,20937504,16798254,15178771,21365694,19197560,22535408,20390992,23227328,19676874,36432208,29985212,8330312,11759188,10553618,15875057,16189172,9922781,9606743,8967891
1061,myristate (14:0),Lipid,Long Chain Fatty Acid,1365,LC/MS Neg,519,5440,227.20165,544-63-8,11005,10539,C06424,HMDB00806,379362528,324943808,248616336,246343808,334856128,331723136,259895776,339942944,129814688,229932032,211348560,393270752,318603712,369923840,315463072,253009456,239697232,251739792,331210688,175874048,296192480,299607424,257111728,419443296,415618912,485482592,216620816,252239520,121243752,345651328,329545856,318636480,443569184,434790400,285690080,298476064,282826208,211777792,216083232,216714896,411032192,159007456,170985056,332680928,338594528,390722240,481872608,398108320,308661856,271983648,330556000,242203232,423158656,554204160,345575424,556671744,506235904,355383424,217049936,148945920,205226160,184158256,349789920,363473536,390675008,276799744,226759664,198175088,183225872,380336352,305202304,347302080,240497088,316349120,271534976,178290688,258276480,403761696,291395296,299973184,277326048,297737792,288270176,405644032,310750560,373484672,512299648,247838576,288212192,362284032,345923872,215141120,196527360,249040480,436769600,294876992,370074272,396924352,124620488,244183248,152931392,114514920,413110944,482185952,297295936,242310208,225751856,228442896,105103984,222251456,201107632,149650352,193689152,192211248,233497984,288407584,253532816,241388512,344696512,275274944,292308800,504210752,208643872,317300096,247845248,188120912,273839680,228376016,122444616,207243360,564061696
1062,myristoleate (14:1n5),Lipid,Long Chain Fatty Acid,32418,LC/MS Neg,100001198,5346.9,225.186,544-64-9,5281119,4444564,C08322,HMDB02000,51351136,39115920,30323012,27395080,29640666,35540156,32765162,43160388,11972552,21554680,20280492,41534948,40752428,43637536,34760652,43130528,44806344,54280996,69108032,23703920,68422656,61531964,44637004,85557744,83108952,64709940,30173230,33693576,15982270,39449768,38716764,31280510,53431052,54964400,34454996,44280992,39718128,33394232,30565892,35060312,42089244,15740072,17530484,48149632,57234972,71652464,71755520,68657528,41096880,32565452,40226712,23133090,58829472,115496512,55833568,71918720,65470028,54496876,16836168,12534129,18865944,15930023,35070124,37967648,44705052,23347776,28392892,20497748,35393048,25678524,19584568,26622004,41725192,42989596,22886294,31909824,24699924,39028712,31619828,40100400,38754428,37235832,35282588,39600832,40116952,49294208,65990576,26279152,34355460,42383052,49470728,32872920,32427808,40558796,39347112,27346318,35894776,35139992,8663301,17917716,10730800,8705283,49284928,52677076,38676864,34991816,32058604,27123452,11702797,26905880,17515922,12744977,19202296,16419780,18415868,28926212,18763016,24544630,38339828,24907924,28913810,125344592,47333784,50004340,36467512,23863166,31988936,33266020,16869388,26947800,42046400
1301,myristoleoylcarnitine*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),48182,LC/MS Pos Late,100006051,1316,370.29471,889848-55-9,,,,,5249085,7059140,4821376,3974119,6647170,7412508,6181065,6050602,2212973,4665134,5422260,9040469,8734680,5440221,8900923,7794761,8848935,22058184,16671240,13834820,6129338,7428416,8779466,5867382,7390597,6904338,5950290,7570276,9075399,3243801,4469073,3723103,5247674,5436828,5574278,9900439,6106490,3487106,5316203,2533571,5843703,5151934,6865178,6747006,7587595,10354883,15175890,10270803,7491156,6017436,4296988,7777927,6888527,10783959,6348718,15311547,8257756,5710154,5395014,8683007,6932293,4634235,4422012,4920119,3851684,5360643,15159229,8625284,28657484,3000298,3507886,3570298,11040222,9101152,3749869,14625258,6335559,6677977,4702634,10722578,7469436,5803699,8216971,5725682,10692899,8608613,10287986,6938997,9196595,8735229,13946565,3151267,4351125,4383517,5289504,5364901,5326467,3941948,2778698,4266761,3419253,2624740,8146903,9708751,9444992,8727673,8983598,5911716,7244781,10987560,4693181,4350255,4551383,2893169,4472594,5446473,5222754,3885594,6114564,8010590,7634578,21351244,17377984,7046763,7595112,4783402,5325060,5987120,7510698,8107248,3826899
1293,myristoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),33952,LC/MS Pos Late,100001270,1350,372.31084,18822-89-4,53477791,4932274,,HMDB05066,1882284,2260703,1629882,1600119,3080849,3401273,2749786,3143983,1644776,2346709,2125166,3689197,2661190,2601377,3950321,2082113,2479123,4493391,4109496,2856675,2047354,3029106,2997127,2550949,3061742,2881655,2408998,2385352,2627236,2272981,2749907,1627503,2420116,2153516,2286494,2390518,2863142,2278280,1876753,1277616,2858500,2390301,2864260,2852898,3280568,3853117,2990171,2256408,2931419,2757092,1840687,4125451,2815948,4826920,2681870,4152802,3000046,3040309,2132762,2502965,2989859,2457808,3302971,2696858,1678203,3840933,4055636,2607595,8358566,1861572,2165840,1616833,3691098,3165335,2491625,4453919,3014709,3388519,3293614,2831202,2235566,2414300,3101111,2668441,2792674,4002877,3383892,2689582,3093308,3547384,4797202,1800252,1834609,2058533,4241759,3058096,3214913,2881162,1193211,2001270,1942574,1202483,3701528,4508005,3547330,2732240,2459911,1905441,2446025,3429852,2304111,2245657,2109095,2561635,2551477,3008384,2599180,3834643,3068979,3397561,3580675,10914592,6515408,3698703,2988643,2655245,2733075,2121980,3400759,3290346,4478420
3654,"N,O-didesmethylvenlafaxine glucuronide",Xenobiotics,Drug,52358,LC/MS Pos Early,100006001,2902,426.21225,1021933-99-2,,,,,,,,,,,,,,,,,,,541068,722607,725302,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3247,N-(2-furoyl)glycine,Xenobiotics,Food Component/Plant,31536,LC/MS Neg,100001086,1525.8,168.03023,5657-19-2;5657-19-2,21863,20549,,HMDB00439,3312319,,43226,75696,,,34182,45059,,,48042,56550,25174,,43989,,54708,89204,,23105,64884,37704,25681,910767,251981,34351,40226,29870,68305,,,,,,16823,,,,,,37519,,33706,31252,38379,30816,102960,149114,,,83968,24696,50003,41647,65933,,,49588,54968,51005,122231,224411,41386,33355,22403,74171,218514,37203,53065,41290,51688,,140963,,74820,174663,33432,33259,40489,106611,92290,239028,46361,21181,74985,451233,104855,148649,51504,59267,54504,66570,53153,51109,52941,102285,187534,113376,68827,65776,66802,62332,71372,58661,63777,50388,66952,43411,75099,53152,89464,74364,125649,2079245,,38260,13454,244136,83457,121217,70271,,54927,120623,140918,45534,92670,78913,113744,68036,67461
63,N-acetyl-1-methylhistidine*,Amino Acid,Histidine Metabolism,43255,LC/MS Pos Early,100004299,2100,212.1028,,,,,,994586,652062,992231,967281,1002639,465286,1321580,1120742,164761,191339,532315,149242,,213943,431017,409128,893780,934779,895191,1078430,1161887,127763,164565,155236,448895,398904,203587,339714,673778,727081,483543,622385,689361,362230,282409,603391,624393,403066,327374,361172,394273,573592,740496,569836,165535,193871,198783,235630,431593,285741,365622,345105,351445,516222,309529,205171,254524,315386,305807,196066,476498,509956,276113,350226,208161,334089,187270,322963,346328,502761,664364,1311075,761989,740276,194512,973164,214452,,79820,388359,302032,307194,344565,386440,380632,727845,519221,1115432,742223,924176,1144602,767833,431532,499876,951037,921295,777470,530652,1021202,733631,799988,998761,615213,685410,553882,244149,248496,303157,1361180,719448,958897,1783160,864651,982907,1469270,721608,1424790,850932,481421,958276,1090080,633439,732447,248646,265987,314051,407043,331499,593011,736326,262318
62,N-acetyl-3-methylhistidine*,Amino Acid,Histidine Metabolism,43256,LC/MS Pos Early,100002204,2056,212.10297,37841-04-6,193270,19993498,,,99047,277151,423522,213668,559388,727013,1092807,886739,,167689,256697,66559,,87914,,273783,183569,35663,618129,620337,188976,107409,162650,41534,81483,246217,197483,294953,79519,468626,,44664,100899,77245,153753,473384,379432,259908,36768,,499521,293372,345673,200815,204568,117542,,,62681,,,279629,155965,110114,350548,66327,172599,48822,173622,,137824,118263,199821,73703,26526,250374,97754,199946,,168954,156106,593547,200077,,88527,236502,,,,135148,227748,623692,414924,167937,27291,89007,277302,896355,661506,946297,1363259,378925,106077,62378,155514,375967,217552,300449,225164,194589,123456,518359,146782,40404,240044,158374,111242,217662,257212,69884,139424,134121,512146,295851,1401616,223787,1261282,630390,210643,1127269,1128581,331440,362868,114228,54994,192986,157143,168355,59980,131651,24567
2777,N-acetyl-beta-alanine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",37432,LC/MS Neg,100002102,773,130.05096,3025-95-4,76406,68881,C01073,,261523,213004,186033,200999,520222,286941,373636,420577,337272,230461,228730,301137,191081,206764,344604,253128,246579,327727,273581,275706,322934,226814,278156,292534,273880,354352,329275,368100,317920,328106,237012,225691,192828,396469,267225,261723,226484,351559,120084,296562,339056,328360,284717,289974,383167,350562,181589,352570,527190,307260,257161,503837,244674,222974,311179,322998,370512,223644,255441,298509,243390,244502,535343,332692,263356,525879,365234,392305,397305,363549,266887,339900,210427,338489,165224,218400,288632,230889,207898,467434,435664,318062,331555,409873,349581,426865,353590,369349,337608,389239,292836,294128,215217,269827,405351,234740,411518,298163,393719,263308,250394,251482,397386,330833,328537,393876,344616,306209,240412,278986,347162,291326,262757,225367,251941,282518,276958,282092,340276,338808,419514,355231,324523,449292,321127,433443,506868,348088,430930,422264,432945
100,N-acetyl-cadaverine,Amino Acid,Lysine Metabolism,43530,LC/MS Pos Early,100002249,2385,145.13354,32343-73-0,,,,,132069,1163698,145009,301343,1149257,734377,1791944,603348,386322,541627,415728,216806,499135,439258,4199098,2563302,2816616,465683,542895,577721,636617,834232,3081694,1359591,804719,224045,447539,491814,499204,458656,1539328,2332019,888709,,302603,313695,308228,223070,1007953,881900,166653,792257,1154645,237251,282623,380560,295108,413402,213529,247841,367313,963144,5723785,1396987,431873,1436476,1284866,979367,580097,1267162,610746,2582054,1707888,951781,5114718,1246135,1266578,1086639,787798,412364,178199,282416,306382,215427,2782281,342242,654237,2572868,665847,227559,181808,277921,110763,469187,607145,362174,485525,228512,255561,938218,273401,238004,,89553,316702,322391,417519,373231,521225,254989,818482,1546271,767558,703420,161902,305396,204865,,295817,406522,467846,361557,897823,544290,692990,499100,729017,2213007,1171455,319897,271478,273554,232978,417141,,1339298,1365246,1394881,284624,408076,269194
28,N-acetylalanine,Amino Acid,Alanine and Aspartate Metabolism,1585,LC/MS Neg,1110,861.2,130.05096,97-69-8,88064,79449,C02847,HMDB00766,2440725,2075532,2037105,2074373,3111742,2834003,3106076,3101622,1388029,1587152,1583822,2006063,1737254,1795671,2409495,2365978,2658946,2877811,2552347,2681662,2724712,2240757,1921342,2092297,2598075,2523819,2504710,2520562,2280814,1942407,1829850,1760128,2014395,2399223,2196124,2474761,2109784,2108424,1879090,2032582,1753479,2004224,2300496,2157588,1928337,2529658,2128435,2135051,2703628,2516532,1866878,2213673,1847948,1967091,2091004,2015708,2185126,2025256,2583181,2719975,2332476,2512537,2717842,3222131,2602093,2492571,2418679,1987896,2138394,3073653,3233681,3545136,3067433,3028695,1836101,2802186,2104498,1844734,2023417,2323410,2534250,2554677,2155300,2005495,2308520,2635291,2533265,2548796,2472920,2823014,2551273,1874692,1738483,2220228,2578894,2500441,2770589,2672422,2275523,2327377,1916682,1979195,2402574,2570801,2726419,2604300,2442044,2146232,2961250,2486329,3065737,3618916,2535443,3088229,2110248,2199356,1968725,2818255,2701905,2590270,2979935,2674613,2547459,2238221,2449678,2254246,2593934,2478147,2105403,2367113,1951438
3137,N-acetylalliin,Xenobiotics,Food Component/Plant,45404,LC/MS Pos Early,100005367,1348,220.06381,,,,,,1151140,,1040017,2911014,3240210,536401,1358338,209857,4208225,738281,,69741,46781,133704,814575,,1473836,3217492,153210,173784,,378743,,,215255,,331386,431806,1757242,,48779,,1828617,254817,600545,,,382921,72149,999888,132258,537122,432000,78911,626769,1199011,87538,1547427,,399238,470016,1178343,1050397,2059040,99013,,,,556688,117836,293176,426954,150519,,222253,282097,630697,918358,998519,448363,172819,,466669,744716,,229380,,342863,,6555682,97963,1558980,123535,137765,1018040,76286,619688,1789988,435308,971146,899889,187164,579428,88207,1380297,1425007,1239952,983321,2876657,2441923,5353195,3013122,1118234,470594,995822,794855,1251887,695389,260869,243297,1430028,1055105,4646737,2098389,567611,10498307,586084,3352758,1762415,184373,,,225738,782217,1208432,2072586,,118261,2816076,1034182,178981
373,N-acetylarginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,33953,LC/MS Pos Early,100001266,2245,217.12952,155-84-0,67427,60752,C02562,HMDB04620,7590457,3816018,5207813,7086758,4872310,3036219,6396554,7438022,2055081,2143701,3572192,2849203,1861124,2587245,2152562,2914480,3208482,6568210,3406579,4967839,6756709,1305548,2388371,4503672,5982288,2903207,3172606,3061918,3427022,5071160,1873053,2992547,4879580,4157288,3058640,7148868,5745977,4628163,4312699,4573977,4141480,2186418,5517228,3470928,1328376,1949107,2014852,2749330,3478335,4777336,4204830,2220325,2107361,2395500,2256640,1363614,1885009,2387243,2239991,2309497,3384771,3865669,2398121,2846496,2591336,4448118,2172878,4296094,3838867,3456941,5620863,8647057,4561525,4427231,2459254,5840280,1742619,1437658,2332658,2058584,2563792,2960062,2209666,1828616,2157942,2603091,2622933,5005579,3165632,4507905,6242843,4473421,3749045,2533794,4237736,4492626,4409269,4377537,3694374,2997839,3311289,3439239,4483344,3724565,4076869,2097283,2737966,2865681,7363895,4717903,7470919,8587360,8678299,6904752,4321880,2978613,5144285,3297732,2657708,3735474,4237759,2973619,4242392,2083825,2707229,1554707,1615999,2297862,5888233,4550755,3307582
33,N-acetylasparagine,Amino Acid,Alanine and Aspartate Metabolism,33942,LC/MS Pos Early,100001257,785,175.07134,4033-40-3,99715,90090,,HMDB06028,350910,283270,143148,305027,314121,303795,327893,468597,365835,389781,298860,339384,207120,,260691,,,261666,395280,175569,,476369,190619,181843,283854,186715,177889,177262,271136,310255,301776,306207,286427,,280330,227586,424641,193652,223243,364986,306606,141614,112244,,182868,219763,159029,223315,227438,,329587,177784,306445,469161,274006,202914,540158,,345325,201664,321763,,273267,351350,101405,140935,337435,319222,206856,424902,,483594,436235,707763,,208471,,,261916,302959,301812,164452,,140903,225574,,394758,252747,,,241716,198350,,232110,103602,,,306827,52638,,219722,237575,,186891,,,597861,457955,294196,310176,,120903,239421,259457,,256969,176986,180772,,,209413,319278,373460,157702,226235,205741,,256468,224996,,
34,N-acetylaspartate (NAA),Amino Acid,Alanine and Aspartate Metabolism,22185,LC/MS Polar,100000787,3143,174.04079,997-55-7;997-55-7,65065,58576,C01042,HMDB00812,10995031,9798661,5775045,7190525,3574680,5250053,7350789,10078523,5401313,7928686,4755161,9210345,4016251,6445913,3634608,4808247,6617712,11445087,10684556,14545146,11897712,16121325,4905949,10522538,14820105,5684950,3983242,6820325,8274240,4895955,3297752,7913585,6665375,3156700,3371056,6924391,6802006,5447659,8668465,7625776,3871249,3743664,5143271,6090904,6302485,6246682,6651777,8906021,8862853,8431733,7083748,11169057,12538899,9069559,7342756,9380293,9442675,8541078,8207877,10507807,8276168,10931973,7508567,10159559,5200263,10512967,8015190,7601585,9597885,11656095,6689393,17463582,14491913,14579447,3248745,8195886,4668863,6574796,6296423,6132330,7744958,6687386,10455097,5150427,7608908,8500616,8950836,7024069,6754692,5514729,8332411,9200181,8237469,7064727,6362001,4410273,8171712,11552079,6305013,6334211,7646558,7255997,5554117,4713656,3921138,3595500,6810159,8873305,6720558,8193336,5702599,7370869,10621493,10595551,5586685,7152244,4768788,5055271,7466810,7403028,10094730,6852750,10472414,6918856,7888236,5447926,6394013,6201789,8251493,9429402,7555141
447,N-acetylcarnosine,Peptide,Dipeptide Derivative,43488,LC/MS Pos Early,100004046,2141,269.12444,56353-15-2,9903482,8079136,,HMDB12881,438091,1176833,598592,864027,1233625,1487831,1294725,912069,1288452,1786110,1204314,616957,441364,200760,1149248,1609996,1188222,2342515,1831148,360554,441919,1549098,252860,255151,420885,425846,837978,,301509,1832125,2495112,1102689,446910,739405,668855,756468,843993,,289123,,1103323,1935417,884847,527812,2683892,4035114,1795050,1606049,1738332,1824379,857707,1885299,,568746,2361389,2147331,1030640,760746,2673948,2941252,1330649,1838648,1095131,2284523,552266,2223462,2660620,795115,998787,917082,618309,1008715,1776166,1951744,536376,1299368,,246946,,812595,1070636,554865,521566,884276,1305567,1071747,1326084,4131537,3361508,3552722,3342372,858917,570829,529857,1819102,2061436,2347746,2410169,1688938,1856707,1498674,1353720,2357601,2299624,2776948,2508409,1601050,1713913,1966343,1506603,4429672,6599781,4226924,4886909,1256341,1403492,790549,3464422,3172682,856181,1474815,1315708,1045146,1744194,2009148,1800063,2157384,2662631,1788994,1168308,1083083
388,N-acetylcitrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,48434,LC/MS Neg,100001577,940,216.09898,33965-42-3,656979,571213,C15532,HMDB00856,240857,56076,136551,201662,127987,37097,139310,290373,,,,18915,,,33157,27046,60058,221041,62933,73199,155174,65890,34223,44364,146791,86172,74689,86946,111775,232988,47318,78430,81631,27543,,55686,58550,89104,23701,58652,123402,27253,214802,60000,21966,27237,26582,33921,52580,46194,43906,24052,,56024,43036,,18810,48436,33868,,49284,54432,27613,27235,44937,158647,20118,65973,49823,91590,83252,315150,60468,48750,44842,,,,34668,,35783,31292,17884,28043,29721,52725,66846,132866,37757,82716,115892,126468,75868,61521,245288,236306,219843,219231,219844,80226,150194,154386,104116,135150,61946,,43867,30143,198995,107614,250142,234068,328113,190211,361131,216951,336950,124910,64766,161748,170333,70694,266411,60413,42912,55603,50161,89653,155744,144832,97569
1016,N-acetylglucosaminylasparagine ,Carbohydrate,Aminosugar Metabolism,48149,LC/MS Pos Early,1215,1212,336.14015,2776-93-4,123826,21403014,C04540,HMDB00489,,97395,,57392,171630,186493,280657,228558,159641,80176,112877,107653,100915,115266,233940,195254,433454,212421,151873,126867,208745,148756,99043,203808,183091,84394,221627,172358,236278,186205,130424,221566,256885,175269,143996,277438,231177,77607,,125424,57061,147583,198100,200175,127276,,,204913,155112,219129,171721,286731,293609,173415,138439,229267,413382,278970,1137061,827593,868730,927113,228425,219214,184924,261797,202121,174059,306799,238081,,188479,221815,191756,146072,146025,,156388,166141,114929,130322,184389,364420,,166192,221489,248574,120228,,248857,328344,,167604,127560,238502,266791,227870,315014,154790,263230,,197557,149130,130757,423282,125997,283977,224486,180291,225794,146391,,368703,287554,285013,261728,305843,357831,410182,134569,248558,339965,300903,126548,146614,273529,209548,217232,135908,259246,161513
43,N-acetylglutamate,Amino Acid,Glutamate Metabolism,15720,LC/MS Polar,100000282,3106,188.05644,1430871,70914,1266066,C00624,HMDB01138,742060,551284,572716,647539,811695,648056,721973,798100,313566,335057,411926,516106,412335,539216,605461,379573,490717,706743,694204,904583,545172,667830,575787,674000,870311,779717,770362,607025,591477,450802,336641,399039,495499,632186,471979,773506,1026363,526615,544325,549139,687202,419704,455447,624839,481874,485842,367493,426884,550463,545459,530558,691415,607276,768521,496788,457237,567013,424298,450079,530782,509038,569803,664868,525384,526951,950335,501478,373448,434027,857393,993127,1072740,883816,596034,460357,538569,633036,640477,747295,537857,483337,874699,901055,458786,465260,688890,583580,483226,475055,467080,504530,570227,628300,654530,666765,508040,563418,456914,564508,609731,438458,468076,995673,1150464,607324,549463,721590,507488,583363,732489,640269,617820,640646,656469,459115,498377,670542,794780,579763,684783,634423,693682,612225,717253,624901,459202,458026,579818,800664,662455,788702
44,N-acetylglutamine,Amino Acid,Glutamate Metabolism,33943,LC/MS Polar,100001253,2140,187.07243,2490-97-3,182230,158492,C02716,HMDB06029,785453,524900,610791,840486,583528,459502,803165,799224,124623,180456,173143,331980,335398,379201,354401,362854,313301,783775,565899,659392,765890,315128,277647,502602,506784,647954,977633,663854,906943,459662,193362,391498,654656,380219,326660,499778,559845,414933,543177,490736,442965,515760,1042587,623690,379064,332426,471290,540101,315937,520787,365041,325740,711040,484858,281508,267393,321693,360657,195906,350075,596056,436715,736412,439288,388986,446950,433997,253679,370827,703691,946771,1111805,505135,509421,334444,489809,644925,405382,460444,263788,456290,526531,439936,291429,394435,693363,491438,410258,393785,451991,529755,503499,393866,440590,532650,574087,528206,645067,403502,561753,444173,411710,470158,642938,366126,310394,336929,234703,627915,704906,936370,1381660,639881,750470,645495,664752,637424,324585,328816,559717,567660,511593,531706,276829,327496,259312,327236,371641,541963,652827,414698
2,N-acetylglycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",27710,LC/MS Neg,100001006,731,116.03531,543-24-8,10972,10507,,HMDB00532,1223861,1410539,1973984,1148197,1382018,3304454,5234324,6417289,329569,1008233,1044875,822720,982432,1804683,855398,1398371,2629652,2510387,2936080,3250311,1404112,1234226,2396735,2397718,1607324,1785849,2561980,2030689,6018138,623693,974540,1197265,2545739,1140085,1312224,3588304,6437180,1345738,2207014,2977199,674260,794856,1754615,1362011,752536,1775827,1574921,1756092,1926180,3383891,1587478,706128,2790235,2973222,718356,827082,3072962,1976358,988000,1885577,2477879,2051653,640641,831591,1077047,570449,1258905,1639714,831235,1052239,1530934,1466500,547916,1240542,1245555,741621,2907025,1939410,1322022,2345518,1790476,980725,887994,1152231,1384464,2082203,1018837,1028234,2039638,1285450,3982494,896491,732464,1094585,1280076,1357147,1463426,1966448,857720,1103050,884975,654327,934718,1816547,1557362,1892667,1303640,904638,880519,792608,762485,1775863,711490,803108,1006315,806064,875355,863163,1316405,818672,1217744,902887,869178,775856,1197373,1048212,1553573,1323098,711735,781910,803661
59,N-acetylhistidine,Amino Acid,Histidine Metabolism,33946,LC/MS Neg,100001293,900,196.07276,39145-52-3,75619,68142,C02997,HMDB32055,137948,104162,128918,171889,67425,98798,152547,133455,20711,31617,51175,58550,37327,42335,80655,100919,115764,176862,78638,108952,173272,95897,84475,117546,203264,118638,124438,124550,201760,95396,29251,67869,119150,113528,79143,134628,123629,76750,105069,114262,82468,107888,171818,174128,71492,50522,80016,84675,44870,63791,59344,72282,95367,111257,59855,50984,117135,140089,51129,63123,85836,74633,133920,117204,106702,95904,68743,117544,104452,165550,125786,176078,84518,78811,60895,77327,106811,40508,63394,72207,177273,136334,96246,77686,96653,135843,109387,85303,111317,107774,127454,108888,68333,85924,110953,104314,113376,118909,102463,93730,70623,107417,117686,120209,81845,80677,68505,95902,46603,47470,200564,217347,164835,132711,123196,128509,128479,108310,71439,156425,185009,137352,162563,54870,61713,57287,71319,94392,84662,112230,91457
295,N-acetylisoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33967,LC/MS Neg,100001276,2325,172.09791,3077-46-1,2802421,2081100,,,75248,103053,51372,,124485,91107,62152,163427,,30953,45348,84118,45308,72304,114669,,,96109,138949,104792,110183,74592,111982,91949,133878,111308,72985,97761,102977,100917,,75472,78921,79470,77849,99044,121277,95361,66205,70988,108077,78700,122597,118346,95210,85729,63273,64721,139411,163988,,66384,24955,54100,28428,89838,70225,76331,,,106427,106581,163121,50162,,207523,119119,56209,82609,99295,108995,129954,158764,85239,106770,111700,113815,90343,108404,102360,106576,109527,100783,96461,90047,140175,53532,152165,,140818,131410,80276,74119,88410,174727,130594,158668,167079,65452,136820,84096,,164151,231030,136061,73055,101185,42476,120092,111219,124919,326256,83946,124399,225913,134100,199410,124121,110332,148324,96056,117110,123496,119357,100579,154536,86035,137005,117092,113021,74320
259,N-acetylkynurenine (2),Amino Acid,Tryptophan Metabolism,48757,LC/MS Pos Early,100006378,2364,251.10264,,,,,,351396,,331439,403021,188704,64730,298929,323322,171310,103998,177631,105766,133548,142658,210069,,183175,375451,76168,,187106,136000,80962,121046,982509,,123192,86559,116885,307085,125743,192062,223404,,,,,93237,70701,76730,181952,,376780,106250,181436,136348,44712,178239,227323,155833,142547,115123,64532,219022,425058,,134897,404397,163740,,143873,282764,82294,82360,154045,436050,44990,235871,168982,152601,183916,244182,223245,145501,56784,80890,,,54099,187856,179629,241924,,152086,180137,341369,205282,569177,244509,320717,448601,270206,105023,113462,505521,600496,554443,430425,245133,188404,297196,275908,379843,299914,234303,165851,99553,130092,294565,167941,406388,357355,459872,435267,590035,444780,649152,197589,234225,613228,768311,382887,675477,230499,109060,262719,127621,342330,224823,206504,86211
266,N-acetylleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1587,LC/MS Neg,1082,2400,172.09791,1188-21-2,70912,64075,C02710,HMDB11756,122116,75214,101870,108530,131220,111850,125307,195072,48196,,62446,103661,69306,50479,84628,55367,103797,147617,107719,100678,121144,142020,59403,133431,132861,116241,111192,112039,127949,150874,98784,99164,98343,89343,81942,83058,93972,100114,68108,70870,135823,61601,119369,95297,102958,85245,75513,72474,160549,152480,91657,91336,76890,72719,102678,83468,91165,110124,113600,,129602,123625,156239,63187,51804,196441,118373,75070,65307,154992,178434,234679,126645,107430,77369,78085,120830,68446,102554,89831,117723,126258,87588,93611,125341,188872,119398,165396,119252,169718,186625,124992,91912,105929,185993,170057,190941,211980,105218,139675,111135,119130,162053,198872,127908,99436,80244,82341,128125,145783,162292,545088,156722,169016,342892,298165,270559,127929,95106,178389,143544,127549,165519,126711,98748,140698,86640,123518,135114,99319,137355
325,N-acetylmethionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1589,LC/MS Neg,1083,1787,190.05434,65-82-7,448580,395338,C02712,HMDB11745,626348,519990,554669,535649,810792,819777,666981,635164,308768,415467,381205,323887,434884,394737,544230,415278,511736,768851,686366,642654,724675,357220,468014,543837,504046,662696,763870,586419,555717,502114,520826,480331,551782,467144,554798,485475,501975,579709,464192,494426,381444,425868,624133,485892,87104,238356,489920,563583,459415,558106,402911,480126,606467,316222,361514,536116,497838,410417,690311,807912,703567,796506,317458,599212,451085,474728,479082,467870,487699,1116735,1256095,1412829,821223,720087,480815,662277,585284,308723,458863,450406,602813,674899,561440,550522,525441,629596,799975,463725,539983,663781,601394,317110,359803,438070,519567,554349,536993,525964,733587,1050784,524338,652387,628887,689493,480507,503472,397642,359807,853429,872294,669083,925571,557418,663043,160734,213043,390015,668618,709054,498998,701116,445300,608126,198979,383310,525136,473706,567447,472110,493357,389112
1005,N-acetylneuraminate,Carbohydrate,Aminosugar Metabolism,32377,LC/MS Polar,1162,3072.6,308.0987,131-48-6,439197,10292217,C00270,HMDB00230,1098161,829735,1087733,1427234,943110,611106,634236,535608,313227,368402,406676,819787,740213,625396,804129,799330,1011621,851301,568506,678015,993008,416855,532085,674145,399411,1192345,1202414,1209903,1341745,1928580,2831225,2953017,4638955,968527,938691,1060450,995523,354988,466842,505388,415420,918473,755670,615627,493931,510112,573442,737565,855618,501938,642285,712200,995548,769612,772014,2080568,819715,1279924,907631,610718,621537,1148012,1123932,1065596,604540,1106885,742930,1082257,1282323,517719,335723,389901,854516,787175,851271,1238852,1210652,1015825,1696440,612702,628525,569317,1487393,689990,778925,1422023,1364223,688557,554276,705827,1425672,593834,691184,607783,768637,1125313,548469,532945,925104,1719413,778096,520804,911250,1218372,888483,429153,652971,336602,792648,1783244,971758,1563973,5817590,4461958,512069,831174,719287,1019488,575416,743479,654487,2129583,1183078,572746,1014189,1142273,805735,702119,1034101,838202,718124
109,N-acetylphenylalanine,Amino Acid,Phenylalanine and Tyrosine Metabolism,33950,LC/MS Neg,100001256,2597,206.08226,2018-61-3,74839,67404,C03519,HMDB00512,272277,99036,205935,230673,172750,129343,202501,208320,87614,90021,85688,117115,98319,89410,139766,99979,113436,229825,136334,113392,172847,145984,103749,174916,312908,103977,125315,96560,146422,211462,146095,143901,154469,100699,76706,110529,99506,121655,93457,106793,144996,78469,228838,172859,172360,131453,105276,140403,187404,161511,139418,116976,116737,200207,182578,105730,135116,215687,159115,113044,175107,200141,208928,146661,102902,289904,142791,175293,162883,184242,190118,237819,167412,154064,99711,115916,151401,89982,116203,118649,123110,167445,96845,164101,177818,305410,197332,204229,162859,185237,173902,183347,116978,145657,248796,218432,244192,265597,195432,215091,172387,180902,211001,252874,177406,123990,115142,122979,219902,220705,217826,640678,187590,204309,446384,342753,405237,146436,139950,333158,327546,265819,308552,175043,142526,157444,135086,158352,205378,177500,150906
374,N-acetylproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,34387,LC/MS Pos Early,100001334,1695,158.08117,1074-79-9,322640,285677,,,,162285,310400,274828,300957,,615525,934215,281923,838186,296581,,682059,,1422782,422388,,1653864,686618,586500,,1326510,908036,1243506,637477,384624,2932009,233595,533188,398864,,357304,,,368653,314415,563688,840676,,305337,75303,338371,2673255,,,375915,,,177428,2405509,395429,367799,2555199,,53228,318857,266281,,427598,413397,1550192,354220,3167188,525480,387176,,,415205,,533071,3708050,453711,672005,376044,1040549,434601,2720959,379347,912313,,1327999,935020,,376132,504830,2331259,904317,826091,411712,1770494,732218,287229,122588,,344971,629846,485929,1027128,,1850985,,305652,68336,,468773,2056878,571530,454772,481006,1906122,2566986,2443552,468169,659881,1704978,584409,471168,787431,420351,678932,638230,438710,680212,557824,203549,158821,109085,479008,378670,465262,418022
406,N-acetylputrescine,Amino Acid,Polyamine Metabolism,37496,LC/MS Pos Early,192,2230,131.11789,18233-70-0,122356,109095,C02714,HMDB02064,1552718,1092638,1333430,1435105,2132796,1844781,2449038,2083814,1139814,930818,1210742,1629241,1157291,1227402,1597578,1644236,1423135,1872551,1536449,1991305,1839456,3178053,3251618,2697767,1864649,1878339,2031218,1789431,2235592,1344185,995948,1196017,1356595,1732362,1051412,1419315,1419070,1782789,981632,1429673,1626480,1532844,1959473,1799454,2326900,2234528,1804096,1865507,2348229,2029716,1544617,2698071,4016929,2753812,1902964,1660792,2061462,1807142,1916853,2066908,1720248,1974226,3796635,2413670,3478036,1933148,1542652,1547426,1641350,1583813,1600715,2145837,2033162,1881747,2505183,2727898,2143366,1394526,2170321,2049003,1922893,2739943,1768793,1747112,1624876,1956103,2022161,1995501,1972775,2682014,1887953,1533170,1000660,1198685,1787117,1742563,2179067,1913700,1233225,1496154,1375292,1395631,1580495,1671198,1868239,1418873,1588205,1589370,2286947,1958704,1659461,1870587,1900333,2038115,1882733,1882070,1561554,1805173,1718879,2476756,2283930,2077779,1986295,1838724,1621159,1296285,1663359,1671878,3401708,3492900,3308751
10,N-acetylserine,Amino Acid,"Glycine, Serine and Threonine Metabolism",37076,LC/MS Polar,100001851,2000,146.04588,97-14-3,65249,58744,,HMDB02931,15210526,14969102,13841288,15644345,18344644,16247658,18486388,16319834,5688176,8100572,7550297,12654457,12092243,12083930,11840772,10964913,14551840,19859842,20868938,20093960,19830954,13691066,12295296,12241345,15548473,16903188,18925766,16457193,17315884,8515796,8349646,9410661,10635988,12964787,15793343,14680905,13948122,12569049,12928124,14135459,12190457,13954673,13990650,12913836,11392141,17462608,13872253,16096366,12922503,11962044,9796598,13941636,12033829,12814749,10340335,13273557,13199069,13147060,13041422,15773484,13485142,12522317,14629645,19137964,14104530,14037091,17642058,13137538,15297964,19245088,19552302,21615448,19194876,18819194,9843885,22846484,12869275,10391655,12287033,12874501,12061771,11624100,11978122,11698623,14197693,16654993,17942696,10132854,10923993,12903460,13643734,9694388,9647421,9157227,12505781,12176821,13124772,13165317,14762250,20023820,13913534,13968490,16358142,15268501,12243505,12728479,12492508,10317367,18347380,15342600,15984291,18866262,16523292,17593172,12350737,10938296,9789975,15039912,14755037,15288111,15063839,15197271,14695495,12407072,13390172,15077831,15500630,14547210,14925338,16631915,12840027
353,N-acetyltaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",48187,LC/MS Neg,100005466,800,166.01795,,159864,140553,,,158053,128015,155693,184679,296322,241485,344993,352115,37422,107273,107893,100166,,91668,205520,194279,193145,348128,324112,290187,430880,139107,160559,198087,132306,236643,241960,205633,385639,70031,109937,206722,169720,163679,91109,156474,116748,123046,132833,162315,68380,161140,277621,250624,67105,126027,157261,194336,140600,185200,87866,82640,351706,288501,68772,144384,105403,134158,97087,131334,165130,233637,118727,121647,98601,283050,195602,231055,263001,95262,159253,117985,210822,224823,203250,417299,230841,80027,225664,100045,160978,203132,267752,124249,196146,536740,234417,203483,143930,213478,271855,63825,113282,87585,204754,337970,201613,192831,134981,462264,165072,81321,147101,269689,169802,229561,255165,151332,196682,277787,114619,293245,163237,210479,107609,88404,110775,210259,175693,163959,199850,299529,206637,66695,143699,195985,187355,157558,141494,146635,137080
15,N-acetylthreonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",33939,LC/MS Neg,100001274,821.6,160.06153,17093-74-2,152204,3841173,,,2219691,1683836,1884312,1994258,2676970,2296947,2991828,2533298,975730,1603862,1537670,1810090,1164243,1993703,2108094,2093216,2353090,2690451,2328915,2428402,2889633,1618860,1408491,1738424,2170074,2099656,1959671,1974840,2716640,1409633,1112497,1542312,1631084,2313663,1706374,2275454,1819142,1923071,1605292,1588097,1486269,1949296,2642745,2058506,1388059,1446854,2137447,1962742,2260155,2009493,1645477,1472774,1856059,2095959,1676283,1817982,1780864,1789505,2693584,2420008,2079747,3069831,2181745,2341401,2062313,1721328,2113293,2244469,2442091,2288315,2607984,2609957,2827263,2887537,1872232,3178541,1726668,1441827,1808597,2549131,2319766,1923499,2180101,1614408,2187080,2955141,2330905,2859614,2071419,2810616,2505878,1358847,1331083,1414635,2887031,3318635,2848042,3003244,1924946,2750090,2031342,1655489,2486317,2485838,2964542,2811463,2495348,2114895,3960783,2522322,2154501,2727151,1970391,2712772,1815245,1559966,1484868,2854511,2378757,2641179,2616572,2370267,2299198,1922498,2357173,2057960,2721622,1413454,2657939,2256999,1614921
218,N-acetyltryptophan,Amino Acid,Tryptophan Metabolism,33959,LC/MS Neg,100001254,2630,245.09316,1218-34-4,700653,610602,C03137,HMDB13713,62902,,45015,79996,35129,21834,46778,42002,26762,35288,45159,48300,32748,31635,75726,54180,62808,50052,19537,15392,39757,46701,41131,49542,137367,,28253,25096,46032,34344,23090,20131,21166,32600,,23154,34682,31303,16704,26508,40406,24221,81338,57952,86915,44841,37609,61821,46302,35626,30753,49440,41634,81162,102906,45241,73742,123457,52113,34281,62687,76599,78140,56548,43096,157395,51879,77329,82587,37372,40090,40830,62685,62507,39932,42423,52710,15619,41663,41272,43671,74265,40377,39925,37753,86505,29709,69863,49833,61665,51742,33469,19698,25880,84257,62495,92465,88145,59622,68397,47912,50616,108134,139825,74464,43333,35836,32541,69129,55582,56035,93605,42436,58647,147888,110531,106850,52044,54457,197053,148774,118233,162555,94495,54172,61333,49568,51000,56584,51147,30514
124,N-acetyltyrosine,Amino Acid,Phenylalanine and Tyrosine Metabolism,32390,LC/MS Neg,100001104,1680,222.07718,537-55-3,68310,61606,,HMDB00866,142479,65224,87345,,58813,54722,69639,49031,56005,55084,54234,69725,,44308,59560,62999,46345,89649,46891,,,88361,60815,93677,301201,,60317,,57716,110521,68583,49420,71297,56748,,62414,62057,61719,,32790,65085,60819,78564,70298,94661,73073,41580,106372,108497,110949,76345,57209,46099,51858,106759,75229,60483,70869,88349,52535,73453,63139,84515,79547,61980,168556,68054,71341,82108,86036,79468,117876,74872,100025,36314,64168,188202,,62055,63735,49927,84274,37444,52105,72602,124957,100854,94847,71266,69862,72950,119137,70944,101885,155573,239575,266091,226305,,96540,,49826,94808,97835,70286,59235,44387,57560,104956,82802,99073,140599,68820,83467,183577,163524,132128,60609,66751,167089,191267,138504,132853,88465,72015,,68916,91029,127918,79411,103079
308,N-acetylvaline,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1591,LC/MS Neg,1084,1704,158.08226,96-81-1,66789,60154,,HMDB11757,227719,187797,210196,200515,287219,277851,307525,282914,153128,171706,159937,197573,170010,186790,297338,225857,277997,264119,243510,248622,253892,232331,176441,209361,278234,239538,270153,243043,286761,193701,167621,172753,164777,256314,213007,255608,243032,197845,176182,158008,194496,175047,229091,209660,233533,234890,191292,202047,253004,284380,270667,229702,236061,239821,192664,178610,197483,216384,298402,268433,281991,247394,369243,263769,199630,326460,262015,214098,194878,269215,343278,387637,296965,296058,220951,261821,274439,161194,190078,228651,286206,286426,247620,212393,235805,325105,249448,325956,239122,302363,288541,180204,147758,192402,320015,294078,274755,312146,196537,262210,212466,232447,280525,337169,251610,293943,245022,220083,262785,260614,266896,635754,221923,277497,335847,297029,246957,386426,273219,328198,301039,268618,277357,235213,249817,230770,248859,248241,229081,239807,266570
378,N-alpha-acetylornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,32984,LC/MS Pos Early,100000285,2000,175.10772,1572591,439232,388369,C00437,HMDB03357,145870,,257342,271716,303163,156683,320828,300279,474075,283757,275360,259234,231440,235156,505698,299732,413390,482143,292118,300134,231447,336758,218787,330354,279703,210912,392828,237729,266243,326939,269779,286469,311050,396430,352454,352587,352923,251907,238338,183881,194162,225366,321465,149211,201213,130882,241144,214363,289521,424996,301681,308299,498705,366747,291847,322836,230763,64158,452664,251757,570230,449761,410557,283830,277383,298491,291400,307370,218558,107514,321436,389968,418940,543096,419217,337036,365897,74569,196774,292875,422133,385498,273700,196793,234016,334537,201745,372625,332740,331480,128084,179313,238257,131905,418789,353742,299788,360124,230902,378088,245159,217649,222019,155062,287995,402195,420961,373720,428058,483222,424721,547517,331311,196411,473346,412597,427190,422482,397200,405879,403599,433014,403331,265752,323611,158441,193994,292071,287397,310925,237706
376,N-delta-acetylornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,43249,LC/MS Neg,100004523,858,173.09316,,9920500,8096135,,,842982,201810,308466,245636,425836,202638,593486,446476,651699,830505,695991,354526,267066,182703,564942,469929,812371,591572,225476,460248,679086,930105,212981,809873,1529938,135713,318138,354008,909323,175696,37109,366928,363314,348187,433674,1686172,1231868,218542,231334,350730,286384,358775,488457,288931,417455,306479,883758,1073565,187379,165442,232006,1431200,1326594,1777429,392335,205492,499598,369580,1434102,601718,1011097,1526867,811376,768668,848252,349931,1057210,745524,567840,93901,131749,219802,1026169,757191,1293315,1137463,744116,663442,630375,1093012,1260365,1485277,1581073,511969,475659,639202,655156,980353,828507,724999,1170216,123196,186784,209515,513098,743435,475340,540439,655423,886152,719872,530549,1321273,211766,830104,846430,658329,701744,675238,462441,387954,595997,374269,220538,149585,189452,98322,2414672,2027916,552615,844006,595759,171097,620604,897880,525223,712461,738097,637913,779804,305124
3584,N-ethylglycinexylidide,Xenobiotics,Drug,33080,LC/MS Pos Early,100001539,3209,207.14919,7728-40-7,24415,22824,C16561,HMDB60656,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,153141,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
326,N-formylmethionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",2829,LC/MS Neg,194,1543.8,176.03869,4289-98-9,439750,388809,C03145,HMDB01015,1728860,1271650,1542391,1422899,2050460,1768629,1979037,1976922,817549,1070988,1068425,1157770,908678,952713,1350465,1173681,1344544,1848419,1827617,1720915,1831885,1686130,1346797,1628725,1906419,1373868,1474189,1499824,1339089,1289170,1132570,1234326,1362623,1512367,1303791,1622448,1675066,1447107,1148072,1133141,1228107,1052891,1516322,1361243,1188562,1327776,1434979,1425872,1463605,1266748,1068891,1428767,1276622,1522003,1235282,1137236,1369480,1377301,1850830,1655993,1625249,1827153,1699763,1678771,1519324,1607820,1255616,1223434,1291884,2002080,2110925,2148856,2232699,1944795,1126631,1759727,1281188,1006069,1241270,1439952,1543155,1715607,1565671,1281692,1650092,1944524,1878739,1925263,1809827,2132417,2026169,1255700,1045942,1402236,1797371,1691042,1852930,1889508,1271958,1961494,1203372,1333959,1597702,1872597,1632133,1568470,1525070,1378700,2006763,1790552,1532234,2022433,1399114,1893960,1243394,1378047,1310354,1854273,1973872,1778884,1949990,1590255,1706130,1354222,1423197,1128295,1230083,1489398,1328190,1403380,1445900
203,N-formylphenylalanine,Amino Acid,Phenylalanine and Tyrosine Metabolism,48433,LC/MS Neg,100006056,2400,192.06661,13200-85-6,759256,663938,,,108969,32770,55632,44167,59784,74608,78964,112645,51249,,,72153,,42990,,,75770,74444,42422,30832,77805,186919,21904,44726,36058,43279,52259,61555,115858,95950,86349,,60921,114813,58517,108724,113837,39758,48197,34549,45921,31218,40660,55177,99353,,32263,49968,69196,92476,74035,58443,37534,63259,69302,44675,111515,117779,160728,104579,236225,59664,47133,48035,,182693,135818,39432,36270,34984,40333,95041,149053,162048,97746,50585,97702,47324,92003,103387,76628,74640,68664,45461,52710,238552,68901,42314,38109,61862,83001,82900,,39808,167488,122639,188653,163015,84837,124418,78768,91478,62581,85640,134270,92071,43044,112077,132137,146454,46078,77131,51692,65691,304542,159952,109848,99399,125333,42036,78538,125502,159230,68427,121774,196063,33273,67799,65399,39539,72652
3855,N-methylpipecolate,Xenobiotics,Chemical,47101,LC/MS Pos Early,100005383,1932,144.10191,41447-17-0,11862129;11286529,9461516,,,915823,413954,479536,561520,1879703,1379431,2861217,1610669,3305467,769341,1694570,1159631,860252,1073250,3260475,2656542,4543965,1527248,859591,738521,951704,1223346,1006691,1033315,1278879,1815155,1834725,1554954,3019594,563336,469047,689338,456592,1958263,1402128,857463,751958,307753,85479,474150,444725,605374,574310,599917,1092218,1136473,1300246,1469741,472581,,468292,875642,541327,678206,941876,678884,806073,984262,1172009,903161,913074,717408,1530884,1983836,2850114,1289397,1677839,1832260,1442116,581978,405672,547895,2754992,3924429,443227,3315003,567333,401680,360583,3624714,3308404,2714678,3039691,1736231,2058056,1944755,2527717,2079676,3598957,2083174,4144987,449971,509210,376310,739341,779104,683718,586727,704297,601036,643425,598899,671368,593923,888810,931628,957667,1122075,706627,608603,2100638,2618546,1741405,1614986,280177,719237,409798,5964763,3333497,2301163,3953490,2700500,2386755,844592,1505508,653923,755972,825940,2107235,2844033,2218961
380,N-methylproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,37431,LC/MS Pos Early,100001956,1335,130.08626,475-11-6,557,541,,,22771412,1036735,1116545,870657,1603020,2434880,6006129,12026721,1604124,2126933,2199839,18354656,3257466,50819096,2644122,1890317,28410804,4030102,4109963,2263705,4481771,7462992,2593634,20032772,2752326,3403294,2066268,4845297,5338238,3529214,2007807,9983722,13238425,2629825,2688438,3669281,6383412,3141996,1594770,20861316,5187262,5819369,7363301,4439113,1711647,2609468,4197061,12784435,19364540,1468880,6920847,4021219,44110920,3050958,3000260,2915826,10204171,9866677,23478278,33138590,2688980,44414108,1180664,3495478,12462256,1697790,2986421,1527019,2215673,14083769,2350617,10286647,4000115,10417290,26651340,13261409,16553084,20738854,29592726,2418809,3499629,4358669,8036985,2418689,3302545,3295272,6891380,5636891,3463131,12245973,3170904,5348325,12166488,3652696,25254108,42368160,4274382,11998122,8852656,88921632,70058648,2771771,7578665,1464347,4700080,28758936,4431194,38618532,68966304,1698702,1254172,2380892,15580563,31494688,4711901,1791084,1292883,5393177,2949098,2727514,3879909,3054285,3813295,3825145,5615915,2046983,2149039,2317432,33026252,35861132,8368672
354,N-methyltaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",42989,LC/MS Polar,100004056,1576,138.02303,107-68-6,6994586;7882,7594,,,2052785,,,,916663,,94477,118417,578338,72924,,,,,281333,,144157,,,,,,,,,,,90764,174201,,,,,,,,,62072,,266859,,102903,,,,,,248548,,,60091,1088273,561880,35404,,,,118678,,,107230,96851,,,52019,,44989,26797,84060,,,,,,,333750,,351516,,133780,146377,79713,758983,55523,,,,,,,228898,,,92034,125260,534107,501565,71141,496877,264549,282580,,94903,152713,55027,,,,138254,259938,,38974,106779,,,,,568910,226768,,,,,,187052,114220,,,,,
1460,N-oleoyltaurine,Lipid,Endocannabinoid,39732,LC/MS Neg,100003119,5610,388.2527,52514-04-2,6437033,4941625,,,,204051,,193351,176049,128917,292863,212390,,95900,106163,105884,,238045,216895,341342,205651,139766,444504,215891,,203755,298183,158331,176213,150415,162816,295041,198160,110144,264945,235768,191861,,,222680,,167196,266273,245323,,,151314,147239,273512,606750,460709,,,324613,157297,166022,190648,,189932,386113,,273326,,150473,153746,94144,,137046,,94549,166251,152785,135448,,103365,,99406,175411,105603,136786,243220,,85224,283973,341090,268046,298798,,175859,,221336,84281,,205498,188270,,212534,340578,169811,216078,149234,,,142696,,,105113,219809,551170,322811,330635,,110341,125037,134141,,181550,120416,187500,,175008,,,115986,56507,144720,131697,129971,126701,150368,,132677,111525,152608,73679
1843,N-palmitoyl-sphinganine (d18:0/16:0),Lipid,Sphingolipid Metabolism,52604,LC/MS Pos Late,100009028,3090,540.53503,5966-29-0,5283572,4446685,,HMDB11760,195732,307951,171424,209322,257614,538720,296025,238835,95603,93205,,214993,456758,151753,210360,320911,196601,188809,233227,,135785,148087,201544,191233,179706,,431449,433828,455992,210484,803404,149255,381946,336285,197873,268115,330658,66751,266316,,120289,118479,145906,86126,534602,1502635,237677,336146,406565,733297,294231,501619,199253,655813,231736,281582,236567,334295,122186,136865,247295,119143,509893,499383,,533132,614681,189325,,266028,137819,136588,123197,253652,123556,,284244,226412,222054,240181,356385,186807,214526,49908,160096,211775,324964,179171,194580,283343,393255,,150399,94082,650307,504174,569868,351740,232830,114137,,,252047,196199,170585,,114072,112906,244949,345710,290502,388299,453457,212566,400432,518451,381751,194897,138947,315136,288435,575322,395820,227107,229203,155204,119326,462002,413312,359592,402442
1861,N-palmitoyl-sphingosine (d18:1/16:0),Lipid,Sphingolipid Metabolism,44877,LC/MS Pos Late,1518,2893,538.51937,24696-26-2,5283564,4446677,,HMDB04949,3117220,5242716,3491165,2367880,3797284,5034044,4115277,3538778,1850615,2858198,1915930,2735966,3429599,2348974,3837706,4126946,3882829,2716595,2562520,3021366,3142780,3636920,3471865,4774993,3963973,2773505,3535210,3943883,5611527,2950865,5229731,3386280,3297744,3279503,2982458,3487715,4724546,2163857,3565522,2827040,2737086,2642461,3231202,2681506,4850363,8500230,4279357,3914431,5513546,7087697,4395337,4891075,3821818,3916988,2826338,3757734,3849993,3874427,2869250,2891860,4615846,2708254,3018123,4080144,2517367,3739674,4337624,3822017,3425971,2940010,2867704,3006377,2743343,3919932,2876205,2585557,4187380,3755076,3070332,4166875,4799356,4100000,4123504,3515515,4002670,5446880,4187562,2560836,2453112,3337814,3880466,2353918,2091214,2463844,5430976,5937533,5523059,5323970,3884636,3210205,2526041,2747092,3393362,2756819,3252255,2049484,2636504,2487424,4134119,5069492,3682695,4463901,4511114,3974942,4856614,5130735,4835616,3536495,2754771,4417020,3933462,7028579,5408389,3497474,3451012,3234116,3165005,4936922,4468859,4727866,5537915
1277,N-palmitoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),42092,LC/MS Neg,100003686,5580,312.25441,2441-41-0,151008,133100,,,332644,497119,383791,360134,332841,395315,442042,351596,118049,356136,309400,287413,336832,327982,299102,342384,375057,388513,519233,494744,303297,336919,414178,495336,463471,368471,404820,534467,552981,371678,422138,444224,548533,325437,461464,493141,534890,388601,582107,302139,305368,335253,296842,418281,435603,593587,494494,445083,326181,463332,243694,366756,436466,387150,450678,385907,327830,410808,306080,556312,411620,457597,474232,449650,344482,264811,422041,335723,334014,369798,461863,380361,324463,397508,413174,339828,562138,513430,431927,402486,388058,367701,431012,332268,336558,330652,352472,286357,325168,334512,322072,396097,380585,464748,541823,391694,340897,547711,267851,414980,266251,275179,366047,458840,472708,322307,351270,304983,239472,398007,459398,538055,299499,477272,353830,296905,497728,220642,335330,415546,475570,435950,395968,308032,353924,253115,382608,402903,246171,357313,414424
1461,N-stearoyltaurine,Lipid,Endocannabinoid,39730,LC/MS Neg,100003240,5782,390.26835,63155-80-6,168274,147194,,,,61862,56547,,,,62928,107009,,,,,64474,,,,,,,,,,,,,,40174,57812,,,158585,86448,87547,,,66727,132420,,95623,,,,100795,70822,80711,135010,92795,39762,98474,44693,,58127,64358,111868,,91782,,60019,53480,49820,41931,101921,,,,,,,,61892,,,,74913,,46478,121684,151148,83634,76306,90397,91008,185519,,,,83734,98319,,108351,149302,,,85241,76279,63676,73777,,,,,,,120987,157497,94902,73765,,,120161,,,118222,93220,75567,69934,,,67462,83949,,185372,89648,,,82289,,63308,57078,71122,63769
2832,N1-Methyl-2-pyridone-5-carboxamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,40469,LC/MS Neg,100001468,1668,151.0513,701-44-0,69698,62899,C05842,HMDB04193,6941331,2627855,4644157,3217847,12287149,15074034,6105734,7151375,2635954,4623342,6630970,10915005,2268913,4455407,6051807,6854341,12105532,6691204,5390351,3837184,12336583,7429836,9539080,4510845,9219337,6117982,4731845,7848674,10788729,7397061,8093804,5935964,4274611,9360386,5578451,11040368,8829678,7926257,2892290,4687386,6430868,8653036,9386180,10472757,7390656,9243122,2646262,3592730,12892859,17684804,6936431,9347476,1338815,1113205,8577775,4091661,5205661,4358792,14361775,8078464,8183415,11794677,7498584,6694407,8317839,7119939,4356652,9298432,4623390,5528254,5438911,10376346,6290063,17090872,4431785,9345717,11003958,2538981,3126196,11435808,8772073,10106454,6775168,7699250,3845429,7045470,5421487,6746025,9090596,8367419,9867985,5899485,5435712,5615709,12995425,14165323,59674048,13396995,11126210,6103161,8451857,10808586,11775456,6072863,7857621,7915819,9640397,7410593,8715477,9223746,5569372,16860816,7599723,6354814,7203324,7855707,7249995,12998542,4563060,11689709,17093480,13673155,16591812,8169293,9444469,8514066,11460113,9397199,12906974,11254749,6919401
2699,N1-methyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",15650,LC/MS Pos Early,1242,2120,282.11969,15763-06-1,27476,4573813,C02494,HMDB03331,3480833,2719157,2647702,2906786,5181023,4448757,4413064,4588475,2336379,2987600,2669049,3517403,3134107,3091447,4448572,4921476,5092831,4887207,4207984,4385187,4189347,4180479,3926074,3497424,4493794,3528954,3561021,3296135,3554748,4118368,3606063,3634069,3809053,3559642,3333796,3677557,3763176,3726760,3009254,2517216,3687381,3576776,4211067,3878771,3464949,4105836,2501923,3049273,4596156,3793201,2760051,4705919,4731327,4103742,3737748,3356618,3502502,3840879,4876006,4383102,4859227,5472236,4683784,4116349,4369506,3949621,3677973,3142889,3636375,3767783,3348470,3742196,4949849,4733689,2817856,4341726,2937997,2735568,2878527,4060885,3906822,4332878,4235961,4170585,3792936,4785993,4276128,5211425,4282208,5065564,4704840,3571979,2786133,3076834,3987301,3841517,4234064,4131668,3395851,3862681,4052864,3716467,5195663,4573834,5650714,3829372,4232212,4240901,4679417,3607949,4630574,4596307,4321599,4678553,4351750,4298211,3542639,5344688,4814421,5036621,4990595,4913268,4835619,4245594,4045743,3682963,4079551,3424975,4457122,4063605,3817678
2677,N1-methylinosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",48351,LC/MS Pos Early,100001409,1430,283.1037,20245-33-4,65095,513976,,HMDB02721,760804,671926,643245,772703,1086677,1074805,1197900,883805,620818,582880,728584,869102,525615,674177,1212773,1225909,1183252,1588215,1471357,1124133,1178655,912233,728954,647915,1030226,1027829,894051,869793,805866,678080,748525,672805,755738,690112,698776,768411,714208,584364,641377,720802,713978,709998,859748,914094,747834,858143,806866,860343,1010563,841751,687928,882004,1022217,712138,772489,823799,845245,833161,1386084,1351335,1170032,1479896,1042429,1216668,929549,917361,883881,703028,690321,798117,743622,879934,1466417,999628,668503,1375503,749573,701782,785264,962770,861276,1116280,892806,942576,897326,1012789,1068031,1765698,1187530,1592651,1261501,642199,518912,601981,914013,960357,991386,1145843,1131896,1095096,853607,911540,1370551,1144875,1484049,910729,966445,866123,1512316,1131688,1242578,1226404,1094874,1417146,796666,955753,611906,998908,1291678,1442114,1465801,1283764,1435348,1019156,1076193,872496,861279,900627,1148332,1207023,981174
2735,"N2,N2-dimethylguanosine",Nucleotide,"Purine Metabolism, Guanine containing",35137,LC/MS Pos Early,100001412,2210,312.13025,2140-67-2,92919,83878,,HMDB04824,991777,648511,643435,758786,1267747,1140332,1111276,975242,717036,693312,771904,783860,617467,627488,1304065,1520894,1303355,1211648,1284786,1210193,1201891,1056988,864796,835525,1069990,787751,897207,652055,742833,1086435,1097659,926317,1008593,792830,809007,891670,905763,854416,701041,678832,680185,650539,809003,736735,915458,1126406,751552,895912,1368703,1391648,902602,961116,943960,841893,953384,1005745,1021747,853097,1280793,1648499,1398710,1428313,1130018,1255058,1073464,1012747,1071272,733200,851710,969580,888981,1049254,1298599,1079231,893671,977202,769936,611687,764170,896080,1037889,956496,970332,861528,1018857,1018784,1115191,1581528,1133864,1534274,1180374,728789,615068,606185,1113588,1141694,1231339,1214750,812760,923788,831652,928189,1257968,873799,1502040,1018492,1010853,1004791,1432993,1289414,1122384,1191574,1047414,1329706,913348,988751,928343,1276800,1305662,1341229,1501542,1312868,1446497,1119816,896502,802530,903507,1044201,855820,854441,838279
377,"N2,N5-diacetylornithine",Amino Acid,Urea cycle; Arginine and Proline Metabolism,43591,LC/MS Neg,100004575,1367,215.10373,39825-23-5,10398396,8573834,,,155007,34103,84351,59412,64829,25179,155635,152140,24849,29563,24997,,,,30390,,60240,95553,41272,74106,122378,38702,36299,44221,131345,18990,28709,37611,151567,34362,,57811,65642,30690,,89839,68099,,17616,28491,37128,23729,84525,37991,20957,,41220,63381,,24115,37597,51753,41875,103706,30488,,22408,22963,52648,,64336,112823,21250,28366,,,49698,40722,40901,,,45377,61619,61099,44980,44683,37038,30511,17613,39997,37013,57007,61940,50925,37784,79374,92841,109715,56191,92438,129302,36073,,26946,54583,81351,66066,46950,67519,71974,65580,55207,85946,63103,42640,20158,28425,13192,121020,96124,34519,62043,32335,40082,41537,48476,37128,125082,101052,45785,53904,45631,37707,26725,37677,22352,33586,31257,77600,81330,25015
81,N2-acetyllysine,Amino Acid,Lysine Metabolism,36751,LC/MS Polar,100001721,3372.6,187.10881,1946-82-3,92907,83869,C12989,HMDB00446,161024,,169624,138094,124192,,134784,108314,,,,,,,,36785,50110,114029,,99708,95651,,,,,107152,93816,86771,76539,86481,54107,45212,81499,31785,,68936,75320,90837,,97225,54622,47898,100667,,,,,,99935,92693,112131,43157,43282,34416,,,,,,,81083,50709,,,,,30677,53434,,171156,201434,189940,,39410,62167,45295,39791,,45977,,,29253,,,55660,94529,62722,112316,70061,110660,115678,179926,129380,138205,164464,101059,131206,93742,87073,104628,109553,94230,56562,59946,,,23651,,184589,144460,151702,178674,100550,104290,174309,130013,220188,69368,62541,77489,88919,64091,89480,,,,,,79320,46952,
2734,N2-methylguanosine,Nucleotide,"Purine Metabolism, Guanine containing",35133,LC/MS Neg,100001467,1988,296.10004,2140-77-4,3035422,2299669,,HMDB05862,67367,58418,75030,51725,68779,,53705,54073,64066,68869,80066,50355,52438,55005,,100790,95474,73231,64714,51737,60384,73406,60094,72812,35653,42000,65153,62598,33244,78936,97113,69743,,78359,67240,70745,53799,16679,53729,51807,41784,46620,,71791,45314,76806,52325,61979,71938,85062,72467,65039,61861,71549,80041,61952,67178,87035,63667,67875,,13686,,78004,59150,43475,68635,56592,61732,68045,,61875,60792,74968,78491,48625,74934,51249,58982,64605,59021,83343,51654,,62902,44278,71699,,82791,,65796,54847,41603,48255,57310,76424,51460,56211,50285,44736,57768,54548,41011,28361,30061,,62220,69936,82245,72218,62837,66037,58929,51082,48078,63202,59054,55873,50636,59987,71302,73298,,43898,61761,53373,59450,40926,43751,45518,
2789,N4-acetylcytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",35130,LC/MS Pos Early,100001413,1580,286.10337,3768-18-1,107461,96702,,HMDB05923,947979,673792,459241,590791,1156352,1174346,991135,690361,1563330,1673800,2169164,1267144,1168891,649861,1097279,1301988,953775,2687572,1864885,935972,681872,1222456,1269963,785076,732497,877712,1056820,1418107,1477890,1248112,1331555,1506943,979010,665127,793628,293660,253021,526985,555549,601586,331159,629996,419185,504518,730782,2685500,1590028,1450438,750832,782500,349146,1428816,901316,888358,964323,962240,891042,473528,925739,1351172,819599,1314030,1016134,1797512,1011840,915031,1262065,911471,1096099,486044,186585,335363,1273706,1549034,659696,1027208,1256868,508858,598317,385514,639333,561931,516860,660401,936487,673271,1268634,1322959,967296,630238,935131,185218,488200,307560,1339490,696329,1417325,1092756,745793,,545525,687620,1597214,1231133,1243382,1371590,936013,1517815,972673,482235,735667,1101027,738608,653711,664940,801874,461696,1357670,815254,2470058,3189870,2647876,2257278,552701,884163,578905,946373,822480,1621201,1825002,1529125
84,"N6,N6,N6-trimethyllysine",Amino Acid,Lysine Metabolism,1498,LC/MS Pos Early,189,2825,189.15976,23284-33-5,440120,140379,C03793,HMDB01325,16404938,17906300,15790239,19101810,24655804,23595998,44449492,39509272,16857300,17403904,23233296,22813178,18819924,21117716,17909550,25408826,26368406,21891360,17549632,22785478,25131574,24235226,20813992,24285182,30338016,21416336,19957020,17875802,28705926,23554172,13394205,14906499,18764516,35416248,20521628,28624310,28029518,25191500,18960496,24045572,26909614,22744726,24451404,23621416,20344500,26288352,18280540,20309236,24609162,23928052,20228086,42420160,28297184,24622408,30532988,26411238,23548628,27361896,36721372,33569404,38920240,36595448,21820280,27187592,22346014,41036984,28470098,26695940,29243006,16206974,24206212,21431828,33118940,25649816,18301372,25976090,17592872,15066774,24511832,63598604,53090884,42204616,40714664,15494515,18010410,20402424,12984933,55740308,28082026,34251724,45232164,26035896,21625468,20491056,35614964,31292820,29417604,26274706,30256336,34481652,27985788,29400806,42839372,31446816,41249996,31892856,29386620,33295886,40167764,25200544,50171760,57791468,65332940,53974320,45954176,26435840,30783796,60968708,43386472,25968180,27006208,20832328,23742048,30404088,36202780,19628600,15208421,29974208,29061080,15887021,10193590
82,N6-acetyllysine,Amino Acid,Lysine Metabolism,36752,LC/MS Neg,100001734,1059,187.10881,692-04-6,92832,83801,C02727,HMDB00206,150845,160280,148878,158239,204625,173260,224199,215898,126957,164374,181442,177198,134432,172639,205990,235143,207885,206747,237619,256045,229372,159616,127493,163140,192800,186091,208205,233659,259590,155739,140480,159122,158835,250053,192831,248809,220242,150750,137957,157793,147730,181425,194790,171078,141620,220674,167074,178912,235297,233223,183794,163070,168465,164698,169552,178488,201901,198947,389772,400205,398807,396173,282867,236335,233076,208145,206884,182890,166629,212171,282985,226775,209857,238037,194749,236507,183295,139114,160423,176747,219253,231261,193675,172848,232703,260432,246531,229235,225645,244994,243087,156985,113263,155190,199939,236410,198866,210522,167006,209619,183126,205819,175647,191804,182913,204314,205648,192308,266401,199221,236478,637194,249851,270740,187871,173559,162817,350774,241598,231300,231756,192125,203165,127467,173912,179443,223425,228434,180583,176450,175528
2709,N6-carbamoylthreonyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",35157,LC/MS Neg,100001415,2164,411.12698,24719-82-2,161466,141829,,HMDB41623,54909,43502,48983,52272,76128,,44087,,29419,44459,33795,45918,,46590,49701,67406,81483,87788,87629,73545,85747,57329,54978,44595,77636,71159,,56829,59149,63969,62411,43823,37999,56067,54967,60419,53221,46863,46047,42193,44513,39562,68328,47102,56151,70807,57568,56223,58463,67873,39004,51778,53648,52440,59298,53122,55731,60486,88768,90723,72091,118075,67896,70949,62816,56957,60767,30800,48008,52566,43861,56201,98088,84326,42459,90099,50198,52884,50386,58133,55927,62869,45115,55697,62218,78858,71847,74744,59252,,82121,48254,37394,36884,49284,62103,73285,70346,52541,69347,58608,62269,63926,82730,60327,33881,48026,50638,95597,73809,58567,92441,57324,73716,64293,67511,59443,93906,83188,98284,91999,90076,92846,60571,64545,58783,70314,67366,53333,60745,58770
1020,N6-carboxymethyllysine,Carbohydrate,Advanced Glycation End-product,36713,LC/MS Pos Early,100001768,2500,205.11829,1404817,,11217184,,,,,561433,363149,267819,,,,220992,,,,,,791510,,223009,505664,,,,,448501,,252602,358086,237058,312007,,319670,,262240,,,,,218589,173887,,,,,,,,,,139234,,,,452039,,,189135,,,,,,505779,,440603,,380618,633448,,,,,,326560,499365,,,557002,,,,390859,482569,,,,368863,,240076,564130,601488,342861,,168514,,,,,319746,405702,,451383,,,399239,514021,475262,409637,377959,577723,372851,621114,485677,,,397346,,332023,,5184466,981420,417777,545885,454889,,,490191,,368050,389687,608264,,490159
2700,N6-methyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",37114,LC/MS Neg,213,2593,148.06285,1867-73-8,102175,92307,,HMDB04044,,,,,39198,31003,46203,35711,,,,30739,,,47059,52296,54949,29293,29335,26984,31159,33264,26912,19811,23136,,,,,37554,38448,28175,46172,,,34931,28990,,,,,16821,,,,22355,,,57668,42009,,43726,,,39952,25898,,,48561,36716,,58864,35193,28467,,,,18317,28800,,,22966,35760,44504,28566,17925,,,,38003,33952,51614,29136,25160,23487,38112,41920,56898,67104,59102,53335,,,,49574,49297,48272,38436,,,27984,,,,61799,50832,51160,,46856,,34122,34457,25199,28519,36333,33268,45750,35940,50319,47475,42976,50037,,29920,22558,,31308,,25316,30263,24197
2718,N6-succinyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",48130,LC/MS Neg,100001664,980,382.10043,4542-23-8,,,,HMDB00912,35711,35857,25058,27786,39522,39414,46519,26262,,19921,,,,,35024,44196,39716,46403,41269,46478,42126,20244,,17127,20004,33345,40130,40696,51938,28417,,,,28356,32497,22924,35612,,28114,27449,,25426,,19926,23162,25017,35690,26924,30229,26990,22091,36263,25216,31198,,22818,34626,24084,49829,43192,31439,,34089,37318,50076,12487,26207,27833,18064,36608,,28402,48245,52539,,44115,29486,19397,32192,,30492,14003,18980,19015,40624,30668,45001,39042,45959,26366,43276,,10021,,,24504,21488,35250,37000,27247,38125,35007,24936,37142,18601,,17844,26789,33028,23085,28821,38036,28760,31564,29772,30134,,66096,41662,38204,49640,47116,51769,29577,25575,30985,24546,30590,16984,40937,41242
3581,naproxen,Xenobiotics,Drug,12122,LC/MS Neg,1384,4155,229.08702,22204-53-1,156391,137720,C01517,HMDB01923,,,,,,,,,,,,,,,64673292,,,,,,,,,,,,,,,98674000,,,,,,,,,,,,,,,10776988,,,,,,,,,,4980683,,495739,,,,,,,,,,,,,,,3239466,,,,1871177,,,,,,,,,4923190,,,,,,,,4072785,,605369,,,,,,623594,,,,,,,,,,,,,54188740,,,26160376,,,,,,,,31183964,,,,,,
1091,nervonate (24:1n9)*,Lipid,Long Chain Fatty Acid,52674,LC/MS Neg,100001231,6804,365.3425,506-37-6,5281120,4444565,C08323,HMDB02368,8428943,11387678,4560465,8233175,6326481,8863840,11985684,6599303,4459207,7394935,7257447,5189832,9915203,4678645,5655016,8803540,9067346,5429426,5810313,8051991,4047320,4551204,5124306,7403318,5633281,7197953,11591971,7841439,14984774,5083380,9572880,7790794,7968557,10695667,11108876,7261026,8050825,6831752,12479555,8324546,6175672,6677942,5435733,6151240,11135599,17965928,4308008,11136801,9592071,9216390,11849244,9366894,8579115,18079476,8996362,9354392,14200034,15632790,6783211,10080898,10338851,6429996,5394814,9859175,7275862,5597261,10317725,6780968,7318593,10318196,7262324,9140627,3993707,11380307,4908125,4956008,11077325,6626639,4104248,7158492,13206161,8370335,8265181,6530810,6239532,8315279,13981591,6183470,12060742,8409189,9814496,4661716,3700306,4900878,8989655,7165305,5903868,7047408,4174107,6111304,3820172,2923690,4742650,8179179,8026246,5990475,8066157,9656466,4492203,6026026,5988513,8200757,8505125,4542925,7632364,11290425,8584279,6969928,5842472,7654429,7740360,14804444,11040847,5573579,6406562,8807756,12078212,11303896,5885675,8863144,10243948
2813,nicotinamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,594,LC/MS Pos Early,432,1942,123.05529,98-92-0,936,911,C00153,HMDB01406,2819359,2112955,3193766,4614093,1907719,2006853,1290527,3402565,3944867,2256908,3259494,3003533,5451847,3082483,6306955,4200791,6232954,6507708,2534747,1211954,3358046,3314753,3018191,5523151,3025978,3724464,11267930,3250726,5251208,2621574,7165335,4447420,10531564,4141096,1790296,3650536,4980695,4482627,3588119,2052406,1663170,3320225,5987050,2317835,2810570,1751428,1801669,3524603,5764224,8970194,5436297,3059814,8304262,2458979,3259726,8556443,2284321,5216300,3360920,3872865,8768515,10022950,6569406,2956323,2753923,2162500,1522425,2768527,2448726,2833425,5402228,2287486,2890172,3013740,3789717,2288068,7361559,2500298,4032216,2994562,4394847,3826219,10145060,2658986,4403085,11882996,8611299,4688834,2805846,9214573,15340972,2666619,3163403,2662368,3566348,6550441,4076138,1558319,3288532,12825273,2649981,2517011,4476620,2859483,10832470,6507906,4903212,2546066,2283927,10011734,4296315,4488813,12095956,11347309,6003859,3864990,3923990,3255926,2049311,2414568,2936438,13211214,6039792,2780980,3854645,7497043,3913863,3783651,3335301,1421000,1809387
2816,nicotinamide riboside,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,33013,LC/MS Pos Early,100001310,2040,255.09755,1341-23-7,439924,,C03150,HMDB00855,95566,,,,96780,117412,159118,365827,98698,116910,90049,62895,115008,,82420,100421,92134,200115,234204,156310,82767,175006,98870,167699,84346,173647,152414,145572,284810,108307,85335,127235,105883,123140,77968,65228,117059,40452,91594,60756,64847,58317,77476,109113,105713,136851,,102094,113905,95763,93574,137844,424147,447698,201451,67466,185636,144369,155646,121619,141828,283375,151373,144011,170714,82048,117242,90744,107704,99407,28553,113223,112411,109651,,,,96554,,159356,190617,144397,188439,132662,235601,220000,243192,115665,104134,114884,228421,70761,,53749,67036,,89752,106737,94184,124426,60117,164365,200871,202458,163284,101733,140737,106391,154452,125866,85681,126464,130435,167733,,93619,71201,165207,162650,,94141,102261,,105826,97465,160104,,230853,128460,114707,122153
1077,nonadecanoate (19:0),Lipid,Long Chain Fatty Acid,1356,LC/MS Neg,892,6068,297.2799,646-30-0,12591,12071,C16535,HMDB00772,3762963,4064660,3461146,3546721,4775775,3730701,4475184,3663134,2503114,3256934,3969076,3417209,3389491,3761434,5482216,3202480,2859425,2654333,3342612,3967230,2605417,2745094,3401736,3527690,3739653,4981592,3512750,3558754,3287359,3358374,4337763,4957509,3681596,5014995,3776431,3496984,3792885,3742643,3879994,4316932,5208499,3166186,2570727,2473859,3341573,4314861,4547567,3433801,4120715,3597753,3547043,2943360,4379533,3959145,4356374,5189829,5726086,4429524,3305927,3957983,3512280,3139050,3729450,3189096,2692829,3242779,2901485,3616665,2948885,4448391,4822397,3777385,3491529,3796122,3466294,3240755,4504532,4497093,2880935,4723790,4497152,5323983,5184877,5103438,3949858,5169542,4965297,2816914,4283202,4447892,4723823,2765737,3179271,3484831,4542984,3646456,4029627,3810270,3099664,3965339,2882300,2271836,4081656,6158717,5209327,4536760,5178925,5247111,1907771,2989107,3439656,3673245,3380827,3170310,3148980,3609883,4146369,3664556,4448500,3992330,3737821,5250729,3237413,3881526,3320343,3056561,4436651,3954486,3088925,3840933,8249406
3588,norbenzoylecgonine*,Xenobiotics,Drug,43781,LC/MS Pos Early,100004657,3176,276.12304,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,512226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,831311,453445,1273664
3589,norfluoxetine,Xenobiotics,Drug,37252,LC/MS Pos Late,100003769,1008,296.12568,83891-03-6,4541,4382,,,3530211,1806178,,,,,,,,,,,,,,,,,,,,,,,,2406980,1856898,2194834,5055801,,,,404376,3010573,2716316,2746061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,43312,,,,,,,,,,,,,,,,,,,,,,
3672,noroxycodone,Xenobiotics,Drug,52363,LC/MS Pos Early,100006432,2930,302.13869,52446-25-0,5489120,4590081,,HMDB41960,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1183869,3124517,,,,,,,,,,,,,,,31084,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,947547,,,,,,,,,,,,,,,,,,
149,o-cresol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,36845,LC/MS Neg,100001806,2796,187.00705,,11615528,9790277,,,376497,169798,99721,61003,413484,353922,75848,22086,58011,24664,108479,79477,43949,43815,113733,59399,85431,36126,48066,93086,,43331,81599,96776,,68461,99702,87377,120110,123668,59912,63856,,196050,83288,100249,,188021,204579,110474,63303,126299,179647,39121,59027,28309,106469,89827,95193,50764,56942,66682,68138,,77499,35334,55411,,91568,37390,146346,200749,72231,80071,25310,49381,25967,102287,60984,29612,144384,93747,89454,132401,77092,257731,54737,21471,,213195,69557,300735,19427,54163,142283,174295,67976,345689,48965,139531,36821,120733,48337,133489,144220,494094,138802,42872,61314,197354,,47464,177480,52439,103720,98821,99901,24914,184889,101570,73444,162309,92049,152612,107613,66712,149550,3447255,200767,99367,76255,31483,47866,77703,90435,418986,399013,446097,179682,88193,157748
3513,O-desmethylvenlafaxine,Xenobiotics,Drug,43334,LC/MS Pos Early,100004173,3253,264.19581,300827-87-6,,,,,,,,,,,,,,,,,,,97213096,128028680,105213648,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3658,o-hydroxyatorvastatin,Xenobiotics,Drug,47883,LC/MS Neg,100005933,5015,573.24064,214217-86-4,9808225,7983984,,,,,,71616,,,,,,,,,,,58601,,192246,,,238103,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,90158,,,,,,,71711,356394,,,,,,,,,,,,97078,88254,418927,373768,599759,272337,,,,,74615,22541,,,,183010,,,,,,,,,,,,,
2950,O-methylcatechol sulfate,Xenobiotics,Benzoate Metabolism,46111,LC/MS Neg,100004208,2344,203.00196,,22473,21078,,,4664148,367855,927104,1131733,699664,1574195,1329788,854959,2850213,1271019,1260382,1031063,431729,462287,1258348,834166,687910,1915445,1130504,572437,985886,1241446,799672,2073950,1835488,1113955,394838,339316,449412,148018,244909,1228918,516265,285753,333405,1100197,1023715,485721,362685,355237,1079994,627283,1011856,773330,538919,883945,1180796,1939245,615415,283028,3289102,763409,753791,132032,505728,173560,410166,314943,613718,793933,1892270,3471988,509707,371211,590072,1888245,2526477,2220245,1466586,824268,327393,1094340,1953772,2727266,690105,3549023,245733,437758,802450,1778768,4033450,8166241,738153,486458,3018416,3815335,3242072,2042061,2240764,1900080,3680213,890599,825654,285374,1939317,5386216,10390378,1957740,1331644,1217273,1234322,1179529,1978943,1536232,1507111,1033362,1687102,1772232,900509,759030,593676,2843719,1385549,2238793,112022,182899,133846,6672354,2054715,4322381,3899860,1223809,2519122,138743,639465,967261,1633844,1537171,3280013,1504649,910921
3749,O-sulfo-L-tyrosine,Xenobiotics,Chemical,45413,LC/MS Neg,100005384,990,260.02343,,514186,448617,,,703407,442301,492073,531275,665392,447891,564207,483054,381586,339900,376018,467093,367823,415670,514241,805595,892411,1303491,759111,967947,1141616,582867,328758,369467,445214,738988,504245,570221,645335,472407,305365,358746,379505,639348,489781,589572,546799,540425,338072,368766,514295,419055,409500,664162,444514,431436,396562,393626,664510,612174,613627,532641,559921,919815,410994,386414,520629,466639,742249,679990,650718,613207,614182,604414,563944,674566,615654,655657,741675,517400,544364,636487,1195390,1116939,463490,1216380,471867,369522,404507,686994,839552,917235,552188,398135,495817,526622,602555,882759,890814,744252,1123011,362738,391285,380087,776718,760367,974671,1025118,612228,704048,817668,742445,915533,1132221,593443,563433,556194,616680,833892,665419,939922,1173441,754869,884022,668889,662187,454890,1179337,1567725,1010732,1305535,1095692,1088272,834127,782967,650145,733605,718999,667682,742292,600532
1204,octadecanedioate,Lipid,"Fatty Acid, Dicarboxylate",36754,LC/MS Neg,100001615,5043,313.23843,871-70-5,70095,63283,,HMDB00782,1755653,1612821,1499964,1585628,1212442,1577956,1942775,1314299,627876,1527240,1397236,1056481,1528908,698950,1122728,636132,748393,822927,1273312,2000346,689330,283064,463147,932618,421582,1343850,1322030,1538053,1559935,1860258,4008195,1792528,1785434,1640598,1303394,1482208,1314757,700047,1296917,584414,1176377,966913,865440,1446554,1658687,1696977,1139110,952614,1742891,1809510,1651054,997183,1132633,2572361,2225813,3542117,2619877,2099927,758578,1884539,1393249,863308,822759,938190,767572,869843,1054059,865418,699162,1525483,1054607,845298,1581963,3314101,716114,2007357,1661971,1354911,1081084,1011466,1328676,780418,1227712,2299074,4128779,2713575,2917549,1068880,2386499,1315419,1664745,374274,632849,699202,834293,644533,768012,525994,649202,1133871,567115,642848,912417,2153914,1584122,1510089,1764664,1347644,734977,772304,1062634,1020930,828953,837579,986688,1166645,1220598,1634250,1872870,743789,586663,1187433,528717,891490,733296,875185,890923,1750242,1021946,1334982,1513738
1287,octanoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),33936,LC/MS Pos Late,100001247,950,288.21694,3671-77-0,123701,110274,C02838,HMDB00791,7394015,9816876,9474192,5705757,8533539,11266069,10001316,9157744,2800520,4408678,5183282,15504150,16755324,13777668,9357460,12767963,15720596,46564000,22202412,20739648,13153276,8942003,5728749,13959140,25172440,10331056,6380779,6087173,10124450,5130146,4393243,2714728,6764307,3940790,4909579,8425468,5972379,8914117,13059598,4377747,7727107,5405413,6482347,9099447,16278294,21379558,14143427,12019408,9246548,11064249,7045925,10770729,9043673,9775056,9297075,13030683,6372364,4687739,8274506,12388829,12150493,9271345,9072127,10548312,8192564,7078358,11856071,6723090,58787828,7906583,7454759,9655999,23333588,11470552,7176738,24955238,9182865,13488127,11971840,14675967,13352095,13033783,15291553,12829141,27442052,21778014,24660384,14037748,14043949,16967374,41678288,6819668,9198985,8179902,13454106,14866974,11776824,7988494,7147841,8589201,6852133,8135814,12865953,12165920,14833744,21490014,19101872,9997536,22337310,37105756,12643574,7620091,12069782,7795106,9691812,10988689,7810688,7849987,10498214,19689612,29454474,54369416,73487464,8583999,9164092,7518787,7192045,9534852,16254847,23459556,5876346
1095,oleate/vaccenate (18:1),Lipid,Long Chain Fatty Acid,52285,LC/MS Neg,100008930,5655,281.2486,,,,,,5471106560,5756871680,4400512000,3914290176,4790156800,5145416704,4449624576,4818638336,2128510208,3538395648,3427965440,3983699456,4168794624,4277472768,4482420224,4780058112,4490511360,3536690944,4861287424,3839439360,3553055744,3979827712,4924339712,4332677632,4125770752,6409294336,4871938048,5266130944,4135111936,4300638208,5071961600,4591690752,4428146176,5420258816,4693177344,4574829568,4477829120,3149184512,4070861056,4697138176,4729847296,3426872320,2635066880,4024206080,3547492608,5405400064,5787145216,3972201216,5018657280,4895448576,5140301824,3351635200,5234155520,6020077568,4191617536,5911892480,6273730560,4406954496,3682719744,3850821120,3311339776,2732550912,4588236800,4461217792,4214570496,3072450816,3999979776,3809403392,3051260416,4526861824,4414118400,4322396160,3243627264,4697448960,3292221696,2815578368,3940241408,5255110144,2578019840,5245423104,5679477248,4439501312,5546179072,5641912832,4747599872,5107088896,5654086656,3183532800,4878571520,4058888704,5006333952,3465199360,3406097664,4067566080,4702863360,3948687616,3505821184,4383892480,2777737472,4122696704,2713824512,2006157824,4799653888,6721793536,5359926784,4816194560,4916072960,5361011712,2138860288,3738178048,3667472128,3698068992,3923419136,2503735808,4054152192,4485370880,4735825408,2792309504,4128406528,4517335552,4155677184,5959678464,3421643264,3914377216,4007948032,3161202432,4168897280,3998910464,2662418688,3723262720,4096233984
1449,oleoyl ethanolamide,Lipid,Endocannabinoid,38102,LC/MS Neg,1137,6400,324.2908,11-58-0;111-58-0,5283454,4446574,,HMDB02088,875186,891295,486431,797723,869863,692041,1150952,816998,417335,557234,554273,641801,663032,642368,851698,1013599,964243,752294,742374,746201,831046,680313,858475,983871,873301,894585,524058,646660,606775,736651,1200666,1227075,1089557,1128277,898707,991244,885108,817533,785889,623660,754543,522468,510763,558054,756665,1244439,887186,949653,911022,932043,1032812,725847,1091513,1234866,920416,1157845,1122779,1090598,696799,590467,750506,528611,876981,1019781,872324,573694,670883,791569,648385,849339,752674,786468,597099,779628,499429,700847,888941,790571,574764,942522,1160803,1092177,971575,885494,739242,996738,1090850,448272,740124,672112,889962,740212,661327,519552,930419,1059039,874453,916105,441235,1136575,531884,642737,845051,1232644,911462,796435,687677,720949,589335,1013044,1018541,1162297,931207,716869,727424,830059,1029756,666723,803472,762495,767785,998408,687942,625578,736723,600024,644268,741063,457108,673768,506517
1299,oleoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),35160,LC/MS Pos Late,100001501,1423,426.35779,38677-66-6,6441392;53477789,21403150,,HMDB05065,8670999,16709044,7780582,7114607,11473575,16641212,13148808,12895822,5318738,10290314,8308977,12587847,19293548,10482577,11508648,14513031,12538618,17217700,25669896,17951580,11807018,7995294,16055189,9579967,9303273,11167973,16411000,14356080,14411168,8222918,15071687,10293722,12139726,8951510,10556429,13949877,12879474,9203025,13508796,8228863,11954491,13847250,10922139,10310976,9710433,24948872,14714595,12590659,12220359,15373502,9767456,15961848,19098152,17423886,9878435,22874034,12748172,9433133,8993799,15271432,16520176,9106222,10963124,9743269,5519566,8574603,17564606,10446893,10829807,8597345,11311650,8618810,8865049,15558059,9055377,12982862,15432210,14034393,8932831,11657440,13574150,10655682,12952920,11871010,12734841,16276765,13524422,9719478,16181980,12575536,15448271,6914463,6361879,7826713,8579162,8847834,9065053,8140984,5299452,13877436,6799222,5647162,12153077,14664121,15574075,14345485,13595241,10806808,7108539,14849333,11170925,13223153,10075328,7711867,8254371,8815201,10710496,9799248,16678539,11664212,11322904,20227528,12401958,12604946,16500830,9912097,8766627,9267058,11063342,9816823,9620454
1610,oleoylcholine,Lipid,Phospholipid Metabolism,53260,LC/MS Pos Late,100009331,1449,368.35231,,,,,,214709,528162,985289,445110,537728,,396036,,153309,422889,332576,107979,268708,229512,700647,540776,1305672,691686,,661171,499305,247398,,1011874,992038,690268,242921,246783,249888,246472,120785,118973,266923,386857,488143,1079931,526048,239398,333864,932511,213547,584833,765142,,218413,527104,663520,702208,821057,673929,1240469,354113,470230,525579,348263,,698732,725873,534333,825347,470479,202650,274973,403412,960522,,231049,801118,1087168,442768,484592,657762,,98059,1169342,471293,1335184,589399,1279350,489600,1036306,542470,983572,,300380,576973,233804,330881,403470,760832,703469,437819,384763,342248,1036968,1231103,396883,454760,163895,405022,372550,327278,,,509355,556072,677343,459361,2070594,284572,135668,337119,216126,145721,,136960,228927,568895,276586,479208,1102062,671751,1756446,,267736,,279757,125382,216302,186162,200061
3692,olmesartan,Xenobiotics,Drug,53256,LC/MS Neg,100006239,3747,445.19936,144689-24-7,158781,139674,D05246,HMDB14420,,,,,,,,,,,,,,,,,,,,,,,,,,3610579,5728003,3287447,2889234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3592,omeprazole ,Xenobiotics,Drug,38600,LC/MS Pos Late,100002725,717,346.12199,73590-58-6,4594,4433,C07324,HMDB01913,,,,,,,,,,,,,,,21201112,2326473,1480775,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3633523,,,,,,,,,,,,,162284,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,186527,56604928,,,,,,,,,,,,,,,19483322,,
363,ornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1493,LC/MS Pos Early,444,2800,133.09716,3184-13-2,6262,6026,C00077,HMDB03374,208309056,144479600,158273440,220215728,155521568,146214784,182287776,170126384,137380672,141568448,179852576,184599184,148624768,147060800,145731296,152985744,164431952,225786640,163223712,183493728,192932800,196333728,163975648,219012544,239382448,139892192,156838688,146290624,169877264,191000096,113002824,149117696,187873552,166931808,160044592,183515664,160775696,159129136,178919616,160767760,170090368,168922416,209311664,161091136,169163216,203991536,186522448,181039120,135165664,174450288,148865776,188597008,211401872,174495232,178974064,147179808,178149216,182701216,192855296,176538544,241988560,215014976,117942136,152563568,144934224,233623776,169130432,223385152,227664016,99258352,142764240,149323440,234317808,230222000,153253616,229612672,139876512,114896400,161069792,200858336,216957392,212139040,202550736,134971056,159789488,177016528,160032608,170879536,175535808,169544688,194302096,117269984,123908616,113860456,203092480,200960688,200720736,194460032,161079360,168393504,152188400,158009648,167460256,162539136,246002816,185552512,198317184,218122912,227603040,189489184,185315968,158583616,173025024,165618256,158181392,155344016,176020400,204837264,197686112,187216192,215573312,207773632,227123072,209504880,214235040,123337328,139153152,149327488,216110128,187056656,159086976
2747,orotate,Nucleotide,"Pyrimidine Metabolism, Orotate containing",1505,LC/MS Polar,445,1638.1,155.00983,50887-69-9,967,942,C00295,HMDB00226,1629657,1867494,1326287,1756944,1358487,1848325,1998202,1555308,489131,827957,696172,1432943,1519249,1131439,950736,1488318,1741955,2087636,3148342,2678972,2531172,1459718,1159720,1215969,1344795,1584718,2153806,2052933,2008923,1695603,2233776,1802406,2052484,1001070,1290966,1425069,1567184,2036198,2207122,2564144,1834445,2484165,2691448,2717411,1900245,4160762,2848592,3029854,1582627,1747688,1656944,2324229,3701455,3017463,1765306,3155111,2101447,1969219,2067540,2884261,2481127,2668446,3102133,1264092,993940,1815329,2235811,1352240,1565047,1188918,1302473,1190235,1288376,1325419,852867,1367127,949462,1033541,1591572,1490274,1400291,1612158,1991159,1133797,1696529,1748215,2215391,1784291,1952649,1687595,1973105,1792861,1415449,1404688,1192957,1354390,1260727,1310853,1360142,3217747,1700195,1407036,1245657,1298214,3157926,2430901,2043385,1898226,1501320,1709541,1469405,2177260,2150627,2318940,1109413,1289316,1196460,2256922,2076834,1657029,1431895,2776529,1677098,1176718,1193533,1461162,1318349,1464455,1554703,1223725,1042596
2749,orotidine,Nucleotide,"Pyrimidine Metabolism, Orotate containing",35172,LC/MS Polar,100001416,2250,287.05209,314-50-1,92751,83729,C01103,HMDB00788,647458,695609,520410,683655,759540,783342,683687,592108,248665,348857,295768,604057,815210,327184,839001,684614,801378,1601799,1190976,1246226,1273823,564670,620660,759721,540292,1025921,1896865,849440,1149800,443310,397137,335284,473340,247832,247847,265882,366068,606867,403137,520051,508008,885895,1448580,792675,662582,908015,588482,686028,489446,986159,371642,631140,1593506,686334,488719,651693,520776,569092,974802,1071580,1303992,992266,1948874,882405,709859,855424,728954,471922,692600,535837,1025794,483262,1239864,894766,579698,1145210,1055006,272640,609467,493110,664488,682978,737077,529759,621367,1448439,1071621,622748,589200,820708,824273,425512,372272,463314,717682,659317,590933,664579,820353,2304858,728186,724392,903358,522558,460712,567168,439269,366560,1043724,1331538,1125334,956033,994259,1193396,1183544,652188,549461,1095730,936556,789649,666996,1088579,823443,567877,609020,1025596,705237,767512,931452,1012524,872687
2851,oxalate (ethanedioate),Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,20694,LC/MS Neg,100000841,603,88.98803,144-62-7,971,946,C00209,HMDB02329,9877138,10242599,12156900,8504931,10002285,9594524,11424235,16003062,6894083,6818133,5898498,9808966,7868030,10884520,5453375,9137873,14816149,5368256,10096540,9191118,10833024,8762247,7864168,3881904,7076187,11327398,15268168,16016948,17508988,6930153,7780618,8461233,7989370,16404090,10727177,14770698,13902492,8331011,10775829,12151381,6569296,10523465,9518712,9923858,5155275,5700853,8290435,9599764,13528726,11646008,11444836,12604711,9964083,6368547,7302314,8725578,7196286,4375345,14750819,11478673,9598330,13649651,8887136,8887864,9231619,11291245,12648706,11606575,9743308,10316214,10070879,12629837,3038187,13136045,9753490,11942919,9043899,10094442,9241733,10683374,12564446,8954730,7134254,6301348,8118823,11286009,9123864,9099447,11512695,9058458,12186452,12162320,9849463,7437544,9285511,12101180,10025898,7819370,9745334,10114327,10643698,11630238,5597101,4645026,10792245,13337841,13468442,14817040,9304354,9769497,6102759,11297099,9658419,9922379,7521987,8705439,8432463,14386245,11444435,6732097,7082401,6279249,5289083,5477852,14110931,8472897,10448855,8237101,10809417,10724945,9107356
3675,oxycodone,Xenobiotics,Drug,52365,LC/MS Pos Early,100005837,2863,316.15434,76-42-6,5284603,4447649,C08018,HMDB05024,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,5156052,12422456,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,226622,,,,,,,,,,,,,,,,,,,,,,3100355,,,,,,,,,,,,,,,,,,
142,p-cresol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,36103,LC/MS Neg,100001315,2890,187.00705,3233-57-7,4615423,3806480,C01468,HMDB11635,190581824,346012320,344525408,355557728,560004608,413922336,341061760,547425792,197847680,297316128,484311776,15673646,122358152,271302240,384823936,317704224,440613568,503516192,234222704,344109344,686474112,64117812,285820928,284316832,168967712,67544744,86671536,288045344,352019136,101987816,270665280,369532128,189186160,231324480,220397040,581571648,587216320,91163752,150594096,206521344,49592548,356120672,442770848,72985136,41645336,257691312,381451232,458513152,243668736,330594720,338912320,50810200,179278048,127151784,160983664,179095200,355687008,195823328,9547144,202061712,401188352,305019136,171291360,184414944,351460960,149396944,233906896,273688928,247480432,10308473,163365632,148265888,339135936,365886144,188614848,272656416,79578408,66157880,274037472,177522512,151958976,169571616,231049936,65143460,275636928,101613448,294951232,219337456,168057328,141607136,280393024,200861056,296237440,170340112,89723344,320578304,253187504,348068640,168715856,123043512,206541824,305186912,259363008,177079696,88316928,138312272,117841328,183047376,459752896,270314048,62766072,245384704,255159376,238530288,32315542,16221500,21350058,730225792,451763680,593611584,931228992,213937888,776988928,45679184,239324768,60009340,90272312,87042056,164709696,392456864,333371552
201,p-cresol-glucuronide*,Amino Acid,Phenylalanine and Tyrosine Metabolism,48841,LC/MS Neg,100006191,2420,283.08232,17680-99-8,154035,135751,,HMDB11686,347195,1129685,748980,887606,1223162,924260,461600,1841349,249360,252369,1376637,,230074,624423,1909117,984815,1506935,1234986,690974,876613,2289910,95530,996222,502663,335374,25314,125641,462319,285591,293804,1167983,1562179,792164,502155,591314,2167734,4768602,67388,198528,410213,27794,1632187,2625455,85177,44869,684192,1269332,1688531,537874,698394,1498239,,228616,261784,187292,635234,1009165,323625,,612105,679942,326045,1020428,243596,1078107,125335,327057,378872,371426,,568932,325963,525702,424105,564387,177991,152808,108372,1034176,143906,50518,90903,515796,95828,328624,102010,708896,475528,410459,255525,595004,521723,1121253,235428,84788,872780,687905,1860989,138964,81312,250033,627068,522580,372175,83498,256204,109587,153621,1016359,745841,58864,372536,765354,670209,55581,,36177,2373335,846263,1931514,2692233,271674,1888675,99795,564353,55295,55421,94578,70563,353190,673680
3660,p-hydroxyatorvastatin,Xenobiotics,Drug,47881,LC/MS Neg,100005939,4650,573.24064,265989-44-4,9851106,8026819,,,,,,,,,,,,,,,,,,,,,,29626,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,31765,,,,,,,,,,,,,42798,49521,,109623,46502,,,,,,,,,,,,,,,,,,,,,,,
1064,palmitate (16:0),Lipid,Long Chain Fatty Acid,1336,LC/MS Neg,424,5618,255.23295,57-10-3,985,960,C00249,HMDB00220,3425931520,3515783936,2902541824,2454964736,3442358016,3689933312,2864887296,3704947968,1516143104,2481097472,2416770816,2919140864,2915810816,3059154432,2888516096,2799176192,2657029632,2486586112,3061844224,2196202752,1954757248,2676563712,2915267840,3006870016,2901639936,4082220800,2937039104,3254092800,2545690368,3241851904,3691883520,3243711744,3224382976,3935489280,3131898112,3132541184,3277961984,2258117632,2902431232,2875279360,3411757056,2172047360,1775861632,2810284032,2768094976,3926638080,3853195520,2645791232,3859550208,3587046400,3384443904,2497517824,3274089984,4365678080,3106614784,4177347072,4167883520,3088309248,2830641664,2742427392,2274911744,2020752896,4089518080,3662094336,3392971520,2343046912,2904838656,2527393280,2048671104,3788282368,3424188160,3342585856,2252570624,3246388736,2618772736,1895817600,2891590912,3934218240,2058955904,3284624896,3503369216,2866330368,3277383168,3960991232,3601120000,3724754432,4225457920,2319575296,3248042752,3013395968,3563222528,2604154880,2492081664,3092676096,3935331328,3172492032,3055747584,3759150592,2304942848,3160553728,1992522112,1513369856,3483312128,4776716800,3664060928,3374396672,3442123520,3406997504,1559617792,2797935616,2902845184,2866869760,3045336064,2393066496,3437844736,3749328640,3810484224,2127835648,2908682496,3432021504,3367881472,4543867392,2494751488,2844275456,2673212672,2309756672,3005728000,2963585792,1650070016,2413601280,3311180544
1065,palmitoleate (16:1n7),Lipid,Long Chain Fatty Acid,33447,LC/MS Neg,452,5475,253.2173,373-49-9,445638,393216,C08362,HMDB03229,896433792,726342912,453096864,395310176,600193920,675992448,503592160,700455488,170028800,368273248,306168000,683474944,585811392,579822656,447728192,802122880,672467712,546566016,910788160,413436288,781310656,819984256,1099495168,951209408,962862272,1142413696,517175872,624208256,303830336,498944448,509022816,527344160,689730560,1075290624,721752960,761524352,756873152,527929088,514368928,568148608,678612032,357405728,260764736,513989056,728213504,1085849216,1075210880,711881600,1093425024,1033044544,858366464,357588064,993936256,1662464896,696732992,1162962176,1038731136,785962240,343607424,261190240,280924160,224565968,791240000,790280448,718142848,367004064,510472160,380689952,245422336,485745088,413924192,421135328,392216224,620415808,336466016,313893952,341569056,571107584,260954496,770758464,692335104,592039808,659383936,878446784,655640576,785820544,923371008,394179424,634793344,619798784,572091392,704009152,644902528,752210304,724481600,599005312,556074112,761188992,177536832,390795744,198709232,136579904,1056432896,1382514560,509758784,448671808,371904544,412451136,145749312,350531840,264578816,234896592,302897344,176547248,530034624,567337088,552923072,246310784,527217760,498192480,491987328,961290176,406104992,626875136,603383552,423049536,633385728,508449216,150459680,271762880,301560288
1296,palmitoleoylcarnitine*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),53223,LC/MS Pos Late,100009406,1357,398.32649,,,28639183,,,2175432,2904295,1607671,1643235,2599341,3249447,2763555,2834594,948588,1766550,1765417,2803208,3535776,2035917,2450620,3107049,2897913,5863735,6344571,3745089,2858988,3075242,4051027,2541367,2918956,2855133,3125316,3286463,3313179,1555367,2356479,1583831,2623733,2774246,2642316,3101011,2336619,1761281,2513199,1584425,2216747,2236101,2364951,2487746,2835390,4843537,4653454,2988314,3571727,2857617,2006470,3422146,3297807,5212269,2338474,5541715,2887697,2507117,2004705,2751251,2559225,1621249,2393973,2349756,1341885,2451035,4720209,2631332,7976855,1343020,1606239,1667593,2632179,3503044,1647050,3443866,2356674,2770845,1821693,3239718,2759125,1938098,3059190,2398399,3101640,2885865,2995029,1785822,3021153,3104280,3645526,1935881,1949013,2134032,2774615,2467199,2389653,1870113,1175738,2003077,1412638,841942,2974210,3852260,2965343,2312043,2331505,2226608,1928640,3189091,1814080,1811884,1803294,1347106,1917172,2086280,2151248,1943000,3018439,2589861,2891878,8333655,5430501,2910966,3480031,2060686,2367838,2238998,2732848,2380256,1572731
1871,palmitoyl dihydrosphingomyelin (d18:0/16:0)*,Lipid,Sphingolipid Metabolism,52434,LC/MS Pos Late,100008954,2290,705.5905,,9939965,8115586,,,7127472,14131326,10615174,8335244,8192506,12411369,10052618,10384584,4599945,5248318,3454602,8293712,16593410,7942404,6574894,9297500,7520062,6634315,8072659,8814323,8941699,5552296,6258471,7040513,7825325,7150704,9762743,16408364,15616755,8345243,16970720,10224285,13497778,8018082,7597941,10784399,11558899,7737066,10908736,8390352,6187786,6090574,8084308,5781942,13464258,45333888,12167748,14244665,12375711,13678346,10495347,12715181,8179160,11114742,8084224,9497361,8710579,9401935,4644009,5150069,9183745,6523767,10465184,13520276,5424646,8107844,14627820,8490680,6958475,8211881,7402655,8301867,5549923,8597200,8694905,7483343,11817142,10844984,11369173,10494860,13290936,12265051,9516977,4777333,6026453,9844526,7205072,5647313,6467212,7502355,8776935,7825094,7438084,9434021,12326418,15368222,15166883,13333924,6915470,5567541,5157831,4121774,8397990,7569049,6551620,3535875,4614214,5400291,15296615,16585327,6219505,8496056,8466204,6576069,9655384,10725294,9091637,5086343,5554696,11830282,11284881,16110062,11082448,7333529,8819325,7157020,6276429,10413275,6727932,7018110,6155161
1847,palmitoyl sphingomyelin (d18:1/16:0),Lipid,Sphingolipid Metabolism,37506,LC/MS Pos Late,100002107,2168,703.57485,6254-89-3,9939941,8115562,,,205397872,335808832,272217152,204045968,194143648,261067152,201755776,222595824,129199832,156462272,119486808,182812144,220735536,175351040,189758256,203816880,200936784,156975440,139434368,230760384,237718848,189183136,155359168,244781488,211094592,164520176,165018752,258324448,310622528,197487952,256914832,252158064,250228096,191113760,185852992,252813184,274147392,205421008,274342816,225774448,170955520,155205184,221864688,180369856,265171088,472891296,293610976,265405104,257716640,282618176,226894560,234438784,203086080,183707920,188775904,210806048,212525040,211487760,116492648,157995184,231934400,173716096,163637728,247201776,174524192,157067504,210211968,198057200,190899168,182691232,187240880,189955184,178314704,215213056,220798912,204401488,320309920,262779152,274766944,257426480,297260160,276707872,241952880,152914496,203860544,293290432,182139792,155609248,154569664,173210800,188179280,198731472,178966608,216526272,254940128,330457344,299720128,276280672,151546016,155501200,135576960,126820648,181492848,181787984,200352912,121447104,159323216,150881808,326115552,371055680,183682512,239821888,175706240,212170528,215250448,182845456,205481296,154709952,170868640,241948240,240647776,277308448,236012032,174218656,187758304,172317200,172641808,231728800,196558192,190402000,207751072
1295,palmitoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),44681,LC/MS Pos Late,100000776,1425,400.34214,6865-14-1,461,448,C02990,HMDB00222,6345993,12224491,5751211,5849318,11088836,18153900,14051320,11550293,6334805,10595553,8239976,11930756,18301100,9879905,10248525,9976960,9500348,11524319,16519723,11055692,7151442,8890351,9936709,8671801,9961828,8347959,11838388,10344571,12363840,8711032,14930659,8819756,11434344,9788678,10883486,11377481,12403114,6864926,12692263,5814045,9648414,10550115,11245797,8604873,11749555,23296590,11410293,11058251,11460109,14784202,9249457,16007189,11931254,17356038,9630509,16388282,11432883,10451663,10750743,15558446,16206749,10555249,13727428,12319606,6503100,10440660,17041404,9627585,12179730,10558500,9871919,9497749,8676549,12633825,8311311,9991721,14921473,11477548,9441009,7938874,10482777,9405353,12793817,11402765,13119040,14225055,12336237,9410277,14009366,13343370,15049932,6551252,5887916,7615899,13945322,13518264,13690113,11447090,6342976,10786523,8269095,6690997,10576261,11933619,13669919,10617070,9079146,8214838,8094191,11857092,13265491,13632441,13123194,11258128,10318236,12036045,10667749,12398922,12339375,13236723,14364808,32339552,18232264,10929306,11230013,8145330,7892522,9670535,7789205,8943046,12983852
2159,palmitoylcholine,Lipid,Fatty Acid Metabolism (Acyl Choline),52944,LC/MS Pos Late,100009233,1482,342.33666,,151731,133731,,,426930,1376378,2710232,869153,1443662,,687842,478122,339614,917476,706074,479527,800977,1279233,1379424,1088330,2303226,1465650,235805,1448401,1065530,578692,206257,1998023,2246599,1471975,674033,786206,564310,518804,393309,389536,510246,1101344,1347827,2594469,1657279,792019,1135717,2104939,669656,1590197,1739614,434597,610187,1635188,1456094,1753649,2629497,2519321,2735610,1066163,1025584,1044208,857132,478057,1292299,1437061,1345697,2039047,1233040,538379,1106288,1457449,2562117,186997,444324,1813933,2345633,1331454,1480750,1500821,301405,268552,2675356,1004221,3113637,1376230,2238632,1474717,2050990,1650117,2126712,531193,816341,1581213,657836,932601,882910,2003881,1434550,1215561,693536,964886,3061457,3350628,1284468,1676183,597879,1070617,1077934,1239418,81383,302079,1144060,1462964,1606253,974098,5775681,1147827,479609,1027000,525486,600345,320236,481092,780294,1377894,572177,1223994,1990190,1544405,3176708,367575,680050,227354,916246,494684,461990,491026,453983
3596,pantoprazole ,Xenobiotics,Drug,38609,LC/MS Neg,100002808,4398,382.06785,102625-70-7,4679,4517,C11806,HMDB05017,,,,,,,,,,,,2877967,752456,132491,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,2846952,,327453,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
2838,pantothenate,Cofactors and Vitamins,Pantothenate and CoA Metabolism,1508,LC/MS Neg,1024,1498.7,218.10339,137-08-6,6613,6361,C00864,HMDB00210,3237544,3933648,9080261,7938781,8762049,19383864,7012210,7252041,4495191,9188789,4551820,6136709,9776285,9920798,4334523,10909052,11587066,4963605,11629546,11555597,13731026,3537005,19600494,3858597,5240685,7085762,11753533,9335658,17955664,6007146,14339866,6011206,3473350,12788248,13558933,16231051,18979436,3747585,3478970,5326611,3737621,8177811,15532368,21659810,2827006,9324607,2186320,3618676,7551438,15889796,9003820,4871625,6432555,3591881,3338156,6589925,4757537,3274282,4931384,11671781,5442195,5027929,7458528,8781714,8091944,11756351,8298988,10212215,5819163,5387571,6195917,9249526,4379166,11538814,2375694,7633113,3752217,2616706,2662612,5874837,6168580,6037462,3558007,5663677,2547191,4093108,3260129,5760024,9682084,6025805,5889260,3950582,4769881,2766627,6632759,9291541,9809467,6720056,4143882,4634022,4294765,3663747,12647392,15310096,5430728,6135520,5374906,5797440,5507683,8311290,3114131,7854493,3561018,2950296,4504082,7225784,5770539,16377705,6131827,12429528,13016715,12997999,12011078,4932826,8895252,6355372,8886557,5249416,6790690,7321423,13960248
2984,paraxanthine,Xenobiotics,Xanthine Metabolism,18254,LC/MS Pos Early,100000453,1810,181.07201,611-59-6,4687,4525,C13747,HMDB01860,8003433,1224967,2804319,5542424,560559,336570,753018,1896061,7658653,557870,13028374,3467875,1849293,1554885,2300271,,2391115,4960633,415274,,907396,4616231,7295873,15049145,24155200,4202531,3909527,5356657,3821527,537910,,1515933,1970664,2214914,,,252532,458283,,210504,475308,1144669,4566715,3602617,9867000,1293927,11254972,16676222,925431,2027586,3598736,3435246,3790238,414356,7968441,2038353,2676350,1966125,2293536,3421951,6998325,10678481,4958932,2493717,2238144,1724578,616445,5141929,6578621,5070232,2302789,3995233,8150137,3156110,,5328688,13687108,625430,2616773,10641532,4343444,29742320,1181132,6978076,8184749,11693847,12093053,4065267,5275532,2770823,3509809,4933821,1009592,1695989,3431388,4624684,13218284,971909,532513,339211,335626,1348195,3336744,5556593,3086211,1636268,1347966,1409001,982215,440991,7182132,5028727,9201376,7045136,852724,1116203,1747901,4496870,7023731,482383,4055090,264201,1508902,5839919,7380916,2018527,5712984,5268211,3438627,2253914,960445
1063,pentadecanoate (15:0),Lipid,Long Chain Fatty Acid,1361,LC/MS Neg,980,5521,241.2173,1002-84-2;10002-84-2,13849,13249,C16537,HMDB00826,64780900,60277980,46120340,44809448,59577912,64214652,51133000,56972044,36817312,57769944,49379264,60123052,55811368,63814312,59328592,56056600,52221012,48119260,56797248,43746812,44396616,58537392,58651084,69597176,71735968,75207664,51235824,51698660,34707160,50850896,55919208,47661912,56233372,68115544,51859528,53563844,44077792,40304440,44906064,48993752,64836292,39138500,34371112,53278384,46461132,63465836,70590144,53906784,64587196,58397300,54828940,40219420,56640192,53573780,60012328,90458992,84421672,56021476,44650956,39599824,45100604,44540652,50882252,56014656,52984616,47977668,45687336,44962448,41500820,62220388,56938604,58796652,48953632,57894900,46067700,36685116,43348768,64867360,44580880,62552956,59611892,58964052,58586968,56260276,53200296,57984628,59212488,46900148,61405080,57666820,63532752,37790328,37097796,44825316,63810480,53567328,63394728,68335736,35034616,49147504,36459656,28851226,52683196,67096972,49683536,53799872,48836288,50944708,28653700,41002008,41862868,40824428,41469440,39579596,37938436,45282196,39113984,49239648,58904040,46031884,50477380,55119664,39711524,54328528,48698724,43884016,59578780,52049312,31384988,47989368,83775512
139,phenol sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,32553,LC/MS Neg,100001510,2156,172.9914,937-34-8,74426,67018,C02180,HMDB60015,27305396,60983556,48585484,37067884,88016168,415008448,261179904,390824416,26449708,78426464,147688096,80186912,161661824,57756672,272285760,135946048,49599848,45938116,82957848,89078960,56809508,154049248,38566616,56178800,62125060,50325852,333533728,82696992,65614132,72057872,62133064,71275136,70149784,26784248,22717764,144298240,109464168,65640016,55815220,22044044,90629032,53921696,24319376,249350832,63359572,72480928,21460452,59682572,132352800,136854672,40965488,66951652,258561312,156312928,18314668,123597000,18101076,18919812,21505476,171063664,68403504,113166896,21587806,42162628,27331252,122168648,107827376,230217104,145013040,80895776,73479160,71254144,40693680,28541886,136589296,54267640,177685392,121547232,84430712,71753656,28617326,40528496,109947992,16358257,30211038,37428796,45264848,111675096,124976928,213855664,141345696,33174380,25103802,25328912,258627744,156142496,70594280,35133132,181726352,64101256,93866816,86673168,222711584,95695248,211521712,147890096,154567584,56130416,48291024,45516992,70272304,56445512,43599164,33733480,185073424,86027680,136653456,106524288,41225132,22358388,34759204,15610303,28134732,153144272,111722648,16272832,19459360,14137019,48968816,26513604,18683516
3755,phenolphthalein beta-D-glucuronide,Xenobiotics,Chemical,32396,LC/MS Neg,100001139,3520,493.11402,6820-54-8,3032634,2297558,,,,,,,,,,,,,,,,,,,,,,,30582,61565,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,24698,77633,,,,,,,,,,,,,,,,,,157672,10031749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
117,phenylacetate,Amino Acid,Phenylalanine and Tyrosine Metabolism,15958,LC/MS Neg,100000011,2150,135.04515,103-82-2,999,10181341,C07086,HMDB00209,55342,182823,110348,98661,186172,295281,193278,947747,,153909,227215,,170049,,171113,,77252,,130955,130948,290088,236306,415606,257888,875442,83634,163241,248925,154183,93523,177173,210606,181616,,,625910,193260,92025,188397,142621,,137929,135412,,,202952,198825,264700,,96039,158920,,72836,,,125151,114333,,,97952,160469,,160420,73883,171110,,,155182,,,98976,,107379,108233,144463,57589,43341,28099,93292,,,,98772,,,,,,,99664,,59174,150366,114198,39574,100992,,,,,153059,202718,,,,,,,169765,139570,,,90479,65681,,,,156237,65338,79150,,,144918,,47805,,,,,115977,115086
198,phenylacetylcarnitine,Amino Acid,Phenylalanine and Tyrosine Metabolism,48425,LC/MS Pos Early,100006108,3092,280.15434,287108-21-8,,,,,519697,2063466,1275255,1137009,3040887,3189329,2159846,7854071,734209,1061485,3150900,261020,641807,500546,1465672,293668,1076747,1000329,595868,1053728,2612883,2372882,8964167,2133005,2062588,399373,665084,1213882,1016422,821545,746909,1712790,791459,789671,485157,2244983,689728,443075,599841,439172,591750,1453430,894015,245379,70340,120001,1094637,2120735,875496,647086,1096260,325714,490545,564340,528280,930551,1563268,567480,409261,424442,650339,382070,763958,384062,1151589,760977,649591,2781205,671519,398199,654382,531472,1034715,1224639,1016327,889022,1068866,321446,917521,286766,138629,271555,263836,412953,182030,352161,368537,795175,545051,893124,1021207,509483,1567846,551250,1171414,1019679,1103760,1214897,918956,73626,1161763,2049900,369622,301717,739592,656975,561622,788088,1348774,1296311,260023,224117,1001578,287165,733108,293120,953308,2782759,898286,1687548,2087608,882331,2234816,504230,799648,236194,553082,381536,1713135,2154312,2841283
208,phenylacetylglutamate,Amino Acid,Phenylalanine and Tyrosine Metabolism,52925,LC/MS Pos Early,100009045,2357,266.1023,,11579826,9754592,,HMDB59772,181781,665380,218759,286600,696665,1998564,576227,1037902,305793,612660,1152614,38659,257258,348155,670949,500479,795605,895308,407951,940785,2171992,109915,542035,389223,252424,199809,661865,1068549,643984,202502,445646,360129,334511,334080,476289,1236359,1594697,119939,224097,201022,,333007,368772,,,142267,225734,411789,704584,896835,543740,141802,595129,207091,66595,383261,811344,175772,193293,923550,678782,532889,298261,433979,891822,131590,150243,380051,152604,218535,424285,206392,793450,1019546,378632,502080,293399,92821,302620,297250,81478,200144,456298,81075,178343,73053,328348,347591,183200,202345,321129,107510,266476,118051,220871,264795,220320,326008,105407,,152417,327165,254605,82080,392525,188493,160206,148674,527835,286059,65970,129415,220715,147884,,,,839259,461541,344022,647450,94601,569266,,312620,87205,308684,158134,177655,262734,271304
121,phenylacetylglutamine,Amino Acid,Phenylalanine and Tyrosine Metabolism,35126,LC/MS Pos Early,100001417,2145,265.11829,28047-15-6,92258,270643,C04148,HMDB06344,53180880,164113232,94135888,98161480,155903296,262169696,170771200,325940832,56512940,77002856,163167872,21261016,66656224,60356676,205626048,122711024,139646624,103972280,70879648,121750776,229850288,47343680,114667408,90759696,73612416,54038148,114544448,137610512,127544320,86489008,100478464,118785264,99076360,46601316,57152204,154005536,189903072,29721398,44569880,47421516,21604908,104459120,122674096,23654384,12283527,60282372,85692848,109765992,94848872,114109120,118542560,27065088,115528848,72953480,47545888,93880520,149587616,67170344,57373236,159303632,153766064,131123976,68166272,80331536,161125392,50481740,66169000,137077760,61467444,47930704,75115368,55484668,110437976,113291848,75097288,66595656,50322292,31038532,64164204,37893688,20069700,31171936,76511496,32929572,46613840,33724992,63103652,84354336,48267348,79159912,95512240,32843764,71123880,33123676,82674808,83546752,60257064,99983448,46420428,32239892,52467592,96656032,84832208,42621776,67092228,60767744,43993056,34121668,146621808,83596864,28054034,39344428,88834608,67012640,26737008,8793887,34300284,172996608,106250600,121722480,201640576,48849992,181187008,35915168,59673800,23389436,63822732,48814852,60088228,97858072,120286592
108,phenylalanine,Amino Acid,Phenylalanine and Tyrosine Metabolism,64,LC/MS Pos Early,460,2878,166.08626,63-91-2,6140,5910,C00079,HMDB00159,895721728,564716928,799300416,822037696,808787968,658267776,884616128,776072960,714610240,688842432,741210752,794056256,752527616,797863680,671718016,726024192,884686016,906580608,641117184,521132800,744514432,823793792,598883072,944653888,976648256,691044224,586827968,667434944,672498048,960187840,876950592,926312896,786870528,804971392,635808000,861060800,728407360,742672576,700940864,717201152,751796928,578968832,749998656,666680448,816079936,725248384,699301312,863745728,951596288,871686464,854644416,879706688,680552576,952383936,943884736,690280704,825277952,924902016,1099018112,731746176,893459264,946081792,793926528,856649344,830065920,1173244288,698867904,952889600,797129024,785953024,731952704,892900224,810114560,844332992,697219776,762158272,669652672,660309184,727217984,878213632,885084352,863050560,716285952,1026133632,1058742720,1071818432,1045114624,982378048,817900032,938415488,922886272,701110464,748730432,785305408,911424640,908138048,946370688,953532928,875117120,850253760,894417664,986754624,858236416,899190592,1126714496,945623872,870133632,979154432,909535424,774796416,928325888,934134528,947592832,1007330944,948149184,1038771200,925491712,871648320,848970368,804425792,939708032,945474752,979239680,997531328,897261248,880029568,902345344,912156032,809707648,816871040,666178048
672,phenylalanylalanine,Peptide,Dipeptide,41374,LC/MS Pos Early,100003589,2909,237.12337,3918-87-4,6993123;5488196,4589716,,,53553,,109280,80992,67202,,134402,112168,,100049,,,60476,,114421,82961,125975,70731,,100448,114920,,,31572,58336,,47070,65236,56913,71508,69525,74726,153869,55601,53819,109206,91159,,47452,,,,,,,48576,53144,67889,59888,,115387,94335,91386,76526,60708,59161,,77527,85476,,56073,106183,,69983,84105,,,79889,,,,81567,,83326,49185,54527,,,,,71657,60031,149820,,97706,68983,68612,82574,82478,78637,135506,51901,56259,,71992,52519,,92930,,,,,,66064,93692,90863,65862,77894,46682,42911,59356,,84672,91577,,101847,,82971,39572,,119524,137294,172449,,,54276,,66027,,,
113,phenyllactate (PLA),Amino Acid,Phenylalanine and Tyrosine Metabolism,22130,LC/MS Neg,100000774,2208,165.05571,828-01-3,3848,3715,C05607,HMDB00779,611039,397300,540989,572412,669070,494483,818626,771860,627858,598728,679491,563019,481574,433383,716698,463217,493023,699680,574297,418093,420820,495367,338547,555667,477359,571972,498930,451805,425584,742138,998243,785055,803070,670845,421291,630713,510434,381890,356822,301335,664562,298812,520330,495109,651018,572231,306783,465410,805531,549091,416823,694316,437548,1177123,751818,351222,518411,767694,1406481,520798,547429,788779,739365,584489,509074,5407823,588475,1136985,591317,441252,341804,429941,867295,876788,691119,777325,473391,355439,540128,467691,526298,721346,425023,781249,929099,1033494,1054058,1088154,792016,1060781,1087809,482830,388739,498339,937001,761131,906432,914467,1134238,1067153,1167696,1219205,1059175,1677936,846151,729122,546849,632133,994755,623296,975370,1058283,859559,1055848,1261527,1179467,1013029,758309,780198,1054563,1412310,1278579,1836873,791916,656317,573576,570079,643884,508003,641895,491256
112,phenylpyruvate,Amino Acid,Phenylalanine and Tyrosine Metabolism,566,LC/MS Neg,241,2517.6,163.04007,156-06-9,997,972,C00166,HMDB00205,101589,,96760,129093,102707,56614,149309,96551,142163,97404,105906,113831,90535,85454,32577,89806,145659,66763,,85169,97696,44532,46298,94608,,92450,,63301,90197,67296,94247,99534,124971,131458,91421,125001,88511,100005,70221,103777,85662,35857,59734,52236,62475,48976,39330,62497,148463,152594,63571,112547,23879,62172,118641,42640,88469,183572,250073,91560,115502,114096,85951,109017,104976,241729,83045,143164,147928,79112,47337,114862,88180,82063,,84237,68493,101110,55881,100396,72676,138790,100941,80966,149839,175436,137100,192750,121183,168397,165461,59094,59234,83055,128660,145898,95837,123580,187190,110493,138711,176246,136205,51323,187063,123171,116478,81958,90477,72036,126714,153859,158852,129529,161347,102611,100231,97614,83933,112802,151056,127919,204886,169681,118476,65627,133454,86093,179110,168348,198062
1049,phosphate,Energy,Oxidative Phosphorylation,42109,LC/MS Neg,461,608,96.96962,7664-38-2,1061,1032,C00009,HMDB01429,109380144,115858528,113814624,118907536,114216368,109121440,125759384,114099848,94647120,119480736,135868336,114983400,106302336,109134488,121367840,128885992,130837288,104609024,106232888,115190800,104767552,105429096,108505264,108145584,113778392,111221432,115908616,117518056,108910160,120072272,110281992,109940712,110530664,124776264,88672000,127169664,120710688,101323224,119920896,119740616,101978720,104668672,109503816,98741512,117587936,103830360,111592016,106833104,119037560,124686288,125733632,115298512,106583184,108033952,100218808,100562720,104742688,108502208,107578440,113493136,124073944,108137016,114072104,108056272,108021016,98340752,110741624,110718064,107433784,108250632,110980632,109064744,117641368,111000480,113563176,101736480,113144832,102661568,107491248,108719240,117294176,109145504,116280952,103053696,120276296,116434904,117313320,118246528,109956920,113942920,108591096,108495344,93108152,101954184,114128040,127462704,119665848,107753952,99780032,105031944,114361976,111106584,105124736,111659232,112285648,116362528,105849432,112771792,111765416,119823656,118733736,120912376,104947072,116889568,113187512,116096880,107173976,107704528,113463136,107563104,116496744,123821320,127125632,100866424,106069032,103213248,108834856,97119560,104677544,112385952,111051304
1501,phosphoethanolamine,Lipid,Phospholipid Metabolism,1600,LC/MS Pos Early,1026,700,142.02638,1071-23-4,1015,990,C00346,HMDB00224,8500603,5049628,7345004,12471108,6250090,4037635,3198036,5882130,6987538,6016297,6729200,7926965,5605058,6559835,9894624,8779123,14549913,8576912,2941825,4815552,8751218,5256972,4705033,9906889,2075933,8671829,10988858,10713290,18876430,11200629,12860787,14756829,23103652,13376001,7634953,12789060,13030265,4707475,4648923,4036751,2387091,8289638,7357506,4091030,3682438,3060163,6312275,11198126,12218319,5745719,10284319,10105087,14140049,11403008,6918563,16076509,6984870,12104664,11061566,5062685,6694678,20366964,9644407,7174568,4779069,6534329,3925581,6271565,6650991,5004295,4324898,5985164,7159637,8899317,4985485,8967989,6513819,5116289,7571295,7451164,10043213,7450550,28782372,6797714,8520878,17414440,19699772,9988707,7637729,12197417,29486452,6165157,7876719,6538942,5691589,14296063,4615172,2456815,7582131,26039372,6673616,3830660,8917636,8828103,20576656,7567417,13830721,3924240,5722571,19042196,5065187,8571796,29546018,23013412,4530348,10344451,11725416,12084258,6506531,8491415,7198748,45328288,18401892,6112228,11217851,16751789,6739498,6796056,8136186,3711458,3688309
3265,phytanate,Xenobiotics,Food Component/Plant,598,LC/MS Neg,466,5908,311.29555,14721-66-5,26840,10140204,C01607,"HMDB00417,HMDB00801,HMDB00553",1634797,2965046,2718069,5679128,6648962,3542147,5361558,5477465,4644707,3054790,4421281,4785337,4845452,4308908,9423323,1560999,3849478,2964557,2545617,5390222,3171195,2379877,2140634,3272466,4778313,3500573,1775763,1421342,1348661,3144573,4388630,4899567,3918681,3832619,2921923,5812809,3414906,4768086,3920962,2377877,8914277,2550133,4204061,2337872,7745235,6119537,5840631,7130217,3015534,2759447,1728001,3691343,3263439,4489414,6762515,3667711,3974566,6724606,1896458,1412209,3797577,4332801,2400275,1759275,1580413,6947481,3058727,2771752,8746777,2912463,2769686,2047362,6783471,5144368,3701105,4990195,2605241,2328838,7536046,2748628,3110145,6043017,3944574,6302456,5239802,5487624,5351484,5662960,3996227,6725109,8833942,1841616,3539651,4650430,8414009,2612545,8617689,3447823,1394233,1808425,3215393,2136527,4484696,3627482,3968698,3134850,2962150,1883102,2386369,2095967,4914037,2993934,2114775,5534742,873957,5337264,2920711,9466906,8475170,2490294,2837304,2385611,2476557,6322377,3478351,8739055,6427704,3430079,6971840,8154450,15772997
235,picolinate,Amino Acid,Tryptophan Metabolism,1512,LC/MS Pos Early,1022,910,124.03931,98-98-6,1018,993,C10164,HMDB02243,390844,,276232,466762,344269,408124,445617,705726,461204,321150,642521,,319625,231271,563963,,292612,327978,244720,,253565,576655,404109,468727,4134901,238650,,430967,213388,350023,728348,546029,,1451474,,422057,229310,456264,,321490,579335,509014,509482,234590,596703,815911,257919,474656,397003,,,609551,122864,369140,465897,242517,,429240,686114,244099,261073,,488038,266405,451843,529319,328791,286282,,223736,189907,168580,882458,717297,195720,531818,300492,192160,280037,461103,561996,589137,410318,,,368464,424220,582002,553645,621457,591639,877209,983789,651097,486048,2496257,285579,345495,726683,893447,650618,840388,480747,433512,507871,545263,361600,400352,502026,433300,510571,1030987,849785,600637,533103,538799,386764,587450,383114,324194,390705,507513,355766,605164,383809,548732,290547,850316,656453,550476,423211
1307,pimeloylcarnitine/3-methyladipoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),53224,LC/MS Pos Early,100009407,2773,304.17547,,,,,,132185,305566,207727,212130,,529716,222485,196384,,217950,99859,234337,124747,,112984,229144,271193,366743,242696,847315,436720,220740,199851,,116897,175624,233327,128816,142029,,258969,,,578446,852693,495603,261380,304127,376599,95650,,123590,100736,87025,58158,,235165,196532,,186326,,,279188,,112341,397419,254517,139394,76001,541611,343023,,,181885,76860,,493529,,203260,70411,51766,74650,419358,523699,,504078,158618,,,193346,420036,526864,196459,99618,246401,185114,134111,232582,563644,255906,421665,,,,139697,146465,113359,,,,,119126,,165779,,145470,,,93757,,,253150,811188,,,141595,140712,235391,104200,159854,117805,153828,179267,,,,612118,140007,133519,150285,137092
3604,pioglitazone,Xenobiotics,Drug,33139,LC/MS Pos Early,100001317,3240,357.12674,112529-15-4,4829,4663,C07675,HMDB15264,,,,,,,,,,,,,,,,,,4643559,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
98,pipecolate,Amino Acid,Lysine Metabolism,1444,LC/MS Pos Early,1025,2200,130.08626,4043-87-2,849,826,C00408,HMDB00070,275473536,43040408,29340004,14025434,31941962,27072780,33017446,97738424,37910876,45697612,19725988,45290344,37060024,24500368,29641276,54450924,68184872,12678835,38572056,49776076,15988337,24377846,24232848,18789856,71665688,18248298,31568656,72856048,22298804,36247160,37504432,26837564,104524392,51865836,53840208,45915216,29093536,3461296,40717480,99295424,37153632,50941224,18009304,41380476,51563908,47976128,21379878,50221380,60431392,82531392,56178096,86686944,67110712,52614568,48634736,48277552,33034190,25774012,33539988,24911448,70927624,24754108,211640992,71592824,307027488,53051264,66842636,35457032,21945888,47060892,32743474,57737572,26373082,29893634,28115560,36802616,30228516,29761404,27789228,55043344,81137160,37016292,29549184,27074366,109082816,27842644,33259552,39108728,50891040,73578392,121225616,154785392,65659176,21018642,111781264,49763728,59189952,46714552,43529324,36221900,39802520,38664240,45161224,33238392,43538432,38872024,35452520,37508960,36428964,36337896,19107252,28660450,30671682,32219080,67343016,74240944,48752052,60357404,28419944,81541040,58074904,59008876,45746820,49777544,124380040,36816660,26805182,178534032,162173280,221502864,52827740
3270,piperine,Xenobiotics,Food Component/Plant,33935,LC/MS Pos Late,100001267,1168,286.14377,94-62-2,638024,553590,C03882,HMDB29377,21726152,29384492,66515268,11837152,24439744,1974691,28525406,11997163,41421848,10949866,8598187,5074716,3312612,9463599,14768440,20222394,19905820,1614063,744804,1116960,2005270,2687178,757725,1435211,2851045,5070833,5407199,1526668,6185240,18924280,2065082,556885,5096542,15162922,1847295,6158675,3002890,42628444,4402077,21116060,25777176,28098036,44121472,20387382,11617488,7215723,4808272,8792468,1844331,252811,3562224,134096560,23915336,188059264,5115088,571488,5792066,2954290,17513714,948546,5268031,10224191,11280452,2825078,5016920,76592376,33761336,102378016,19296504,9008709,12435827,20406016,5968779,700020,41415648,1242164,2398282,44406812,32502260,30536176,35769156,14908133,3042773,26581460,6469760,30973530,48520036,50122768,6942934,35523820,55751008,72707856,19460452,15293533,26141132,25493146,33685112,45482128,41356144,14806148,103676520,7044124,11065458,2998936,2726624,2850639,4290133,3473132,73655784,30762354,23595968,3768159,20782764,18393892,52809616,58436780,15239819,46653684,40603832,9581370,10509027,8367482,17014048,84018656,204938976,15895153,1234892,6861241,7894598,3051094,6502941
3685,pregabalin,Xenobiotics,Drug,52913,LC/MS Pos Early,100008943,3123,160.13321,148553-50-8,4715169,3902475,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,128519152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
1971,pregn steroid monosulfate*,Lipid,Steroid,32619,LC/MS Neg,100002067,5000,397.20541,1247-64-9,,13465233,,,2417092,2440371,3159913,2713377,4734635,2758930,4579244,4711791,3185548,4074894,4679468,1103447,1737886,3539509,777224,708037,519105,778247,724711,930892,1047038,1011471,1336189,1753263,1865605,1436739,1311564,2129423,2391010,1734644,2445292,3052775,1661713,1431533,891411,1237899,1259995,3069286,4676433,3743335,9243273,5855165,12228763,9285652,1194871,2117668,1521842,1517462,3132381,3679570,1026577,3848008,5294272,5652613,2127021,2730662,2467816,3064214,5644593,4484948,4101601,5255674,2735226,3408203,2583093,2728824,2845971,2106544,3529229,3907553,4878816,5822022,1457930,2111964,2438679,1561465,2901423,2105824,1645920,3121087,2997318,3141304,4362570,2564781,3239451,3529013,3046120,2412791,3410231,3155812,4100259,681087,443242,571770,1235272,1248393,1407223,1228569,2589525,2683311,4519066,2800730,2202287,3637119,3587521,2629231,3607391,2424548,2928928,2041761,2123670,1483033,1652384,1560141,2469423,2412806,3053437,4636426,5681601,2626829,3302250,3311982,2133040,1503758,2321813,1415500,1866832,1769921,4009989,6604895,4821586
1972,pregnanediol-3-glucuronide,Lipid,Steroid,40708,LC/MS Neg,100003470,5145,495.29634,1852-49-9,123796,110346,,,246902,229785,240185,285686,414481,193875,166663,281947,123819,94971,238473,90642,1269948,2028324,71431,49689,,40792,,56730,24439,44836,98355,71406,124512,,,81022,71024,,2423611,1348135,,51543,41920,104719,85733,156177,137771,191524,263502,292095,312979,262346,50889,429407,309579,2082088,2213949,193014,432548,139596,89931,90003,102874,,,53586,183864,214756,371794,361858,49299,195136,368730,,,,,1587645,379497,279619,161442,253924,158131,240783,247000,153930,107682,172561,233573,130266,260749,,99862,85610,80014,118489,197743,171323,283751,54279,66525,85610,,49299,63360,,,,32162,,39159,110116,43315,64344,88723,43978,384757,315929,,,90548,93377,84036,129637,89970,173166,119245,256262,287172,219118,160984,,92133,66004,70008,87190,214232,307566,174531
1970,pregnen-diol disulfate*,Lipid,Steroid,32562,LC/MS Neg,100001993,3868,238.07747,,,,,,10031331,12350737,16339863,8744655,15019029,15463219,23207234,20727274,19497016,43201676,32146684,5327969,6406313,7742561,1171290,4262241,2824638,3466662,4979043,7156569,5035711,11161904,15143373,10149357,12302488,3283098,4558077,8797493,11817020,7349357,29452368,19029328,4307339,5977135,4581693,5951794,7202001,9957894,23305216,17721844,42010276,39985456,58292200,60273304,5727103,25414572,5865149,6351195,18153892,23416760,5415926,25484478,61462016,70854816,10564107,12949917,16149048,7919276,14999635,17720124,13718474,12873357,20216970,23003328,16536800,13950466,25573030,10691716,20585902,12043926,9540942,11443608,8889885,12505346,11388711,8276725,16245684,16908988,9127388,8750339,8731834,9712056,6357285,11862318,11652264,12409387,10501112,8728198,11690188,8887522,13195707,2156137,1477657,1822422,3856701,4056467,3569791,4196095,8437097,10707817,10091515,9060359,15825279,26359790,5300601,4939967,7068680,5747557,8847166,7453043,3307290,4686898,1588055,3674623,21297532,20543804,14413689,23954910,27607326,7883737,7575554,7915829,6510525,8205871,7131947,3571495,4297800,4431587,16627001,17742860,15432356
1943,pregnenolone sulfate,Lipid,Steroid,38170,LC/MS Neg,100002129,5100,395.18976,1247-64-9,105074,94802,,HMDB00774,325807,397495,500781,480975,599516,401694,1028355,477991,580502,727250,851173,131494,291447,516543,185223,140332,,108964,71540,129572,96681,222285,137806,183737,241014,237195,197547,359930,388247,232990,343148,523779,173471,296000,117217,225584,191277,437585,566227,778905,1153350,717238,1699573,1042362,273619,376453,221496,262678,1044696,564774,173742,632246,854017,3448367,247052,442529,431324,323831,950918,636517,539842,552737,484520,683596,499815,506767,432911,267933,384612,581353,885566,1057577,288050,393087,461794,200236,463037,265973,401725,372115,571803,435215,902522,204689,385975,367612,326907,660242,728396,640378,646247,84106,,,140891,115284,97714,158160,158298,269794,628001,204632,208996,469219,518175,358630,462140,263176,513935,336900,233914,190842,147814,267966,398292,275807,289371,849082,695889,465017,463785,398816,387668,190878,249490,137065,250636,213454,384051,927246,487369
384,pro-hydroxy-pro,Amino Acid,Urea cycle; Arginine and Proline Metabolism,35127,LC/MS Pos Early,100001167,2128,229.11829,18684-24-7,11673055,9847785,,HMDB06695,8064695,13779351,14252861,9242075,7447025,13378757,28832646,13121757,4661681,9531898,13726938,2618808,6710115,7964786,11050985,22693660,22025964,11025014,9720640,16804484,13503111,4503421,6776733,9495878,6867465,5541021,12305208,10773111,9178978,6884378,7614955,14867832,11532064,7217335,14250312,18179908,12447082,4494844,9655239,10805072,3619938,9230171,8438844,9451656,3974903,10995713,12691601,9644565,6751708,11896970,16501491,3478694,17073864,15207083,7496038,14593427,16116463,9668940,5682784,15197777,15347432,7917557,3604714,11714182,8245049,11773942,18866704,17036748,12243593,7966562,9175767,11216486,10852747,14663795,6669989,13962750,4515421,3435324,3478117,5864963,8222474,10522435,10828784,4584827,6538159,9506004,6202972,9227871,9610835,7235603,7244718,3116855,3550597,2689582,8896644,9516279,8468899,7370483,5761486,5327567,8262550,4812228,6431640,4944294,6722872,7057066,9914450,5573932,7044512,4360637,10178469,9735942,13376162,8130929,6286315,4522065,5802642,6488461,9388265,10015238,13288970,13132213,13955872,7010439,8414353,4335226,5072642,6414146,5521863,4489552,5166158
364,proline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1898,LC/MS Pos Early,480,1603,116.07061,147-85-3,145742,128566,C00148,HMDB00162,1709910784,1907869952,1781067776,1860747776,1647942528,1653552128,1821851904,1586493440,2549379584,2792527616,2775753728,1912542080,1547665536,1392327424,2177382912,1734046336,1653921920,2717428224,2244142336,2239129344,2000137856,2818121984,2014280576,1974298496,2825402368,2312206336,2819282432,2327554304,2145183872,2143814144,1134427392,1194028288,1389008384,1923698304,1851565568,2032770688,1825079424,1726913152,1766110720,1565266688,3400063744,2408669184,3119214336,3321518592,1604058368,1624088448,1325539584,1229302784,2001033600,2334055168,1719647744,2211150336,2532598784,3109955584,2421036032,1857043456,2374045696,2543897088,1692525440,1813187584,1568492416,1763821952,1938578304,2160217600,1844811264,3177916416,1744657536,1675784576,1711982720,3478570240,3853420800,4666817536,3060505600,2421260544,2031818240,2553819904,1546320384,1751124864,2059141632,1590201728,1701000064,2004157952,2244885504,1983373184,2235146496,1801306624,1897922560,2508422912,2294147840,2409703936,2166520320,1569395456,1418875776,1341632128,2567527424,2245154816,2598014464,2546156544,1633725952,1441433600,1561783808,1606190208,1833664512,1766356480,2611397376,2392738048,2427611392,2501625088,2245457152,1872246016,2382035712,1861235584,2297859328,2660973056,1832301056,2252526592,1734980480,2851552000,2671333376,2082344832,2186333952,2086089472,2026894592,2746561536,2232772352,1638068480,1657657728,1756354944,2342210816,2362824704,2822581504
693,prolylglycine,Peptide,Dipeptide,40703,LC/MS Pos Early,100003674,2136,173.09207,2578-57-6,7408076;6426709,4932143,,,426213,213740,179912,428143,634279,,514853,266094,,180459,,575255,,204233,,320168,142416,680819,,338750,527192,418166,,162367,411516,,192105,449125,347126,722945,,176340,294000,671087,491594,272889,207291,350080,,,605428,,,,,,,260127,,68116,,604566,,624879,223947,,,466239,,339113,372363,,426720,268146,391480,1664194,,202097,362973,,,,1092359,918881,925133,355456,184201,,247108,,465778,,807821,,,,,,699437,,1246499,,,,962144,1168978,943320,1238341,438041,891065,478371,597115,1639434,1067528,467476,564785,,392732,329190,,719592,1492110,952696,976958,,602798,,8800917,2638261,,755559,705708,657076,807241,1345610,958216,766370,893223,351948,603187,
1268,propionylcarnitine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),32452,LC/MS Pos Early,100001162,2590,218.13869,17298-37-2,107738,96904,C03017,HMDB00824,28565100,20450916,23960130,23413290,33305232,27677730,33441628,35256152,20763580,17791318,24774992,28589732,19717706,15598247,33499824,15861307,30682698,40731304,13765807,19973272,23941438,52092516,25996502,24296134,32765314,26136200,20932954,20159050,30084296,22824362,9240105,13387271,17711316,23252724,13460724,37913780,18655460,24023664,14741604,13480408,40116972,20581186,26126872,22123272,20652796,8134409,19593542,32074264,21494056,20966456,12212444,30026588,32428290,33422964,24287412,16244600,16913152,21112788,27993700,15381378,25065648,27033586,34677492,13244539,24076818,58654796,25759876,39406680,27561302,22826352,28685716,33271988,31896728,20649264,30603434,31011832,36020732,24224526,39597772,31549296,30122840,35701676,22462446,25701870,18254400,34742896,25091982,49578516,33047874,52942760,42217016,24232254,25053912,22235036,41974456,39505208,47915816,35121372,30294350,30736474,32243970,40238112,35581152,35424448,53707100,38276876,35280608,46563432,28900472,30548068,38315592,25466516,43686904,32449422,40638304,36677960,32242592,69506072,39075176,48360104,48728712,46569420,51356956,31681696,30306554,27444832,22913356,32939736,49720516,45588744,36386796
1269,propionylglycine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),31932,LC/MS Neg,100001150,960,130.05096,21709-90-0,98681,89122,,HMDB00783,152928,76811,125354,64338,83943,180550,289069,366016,88394,,47229,,38683,40335,48523,64974,396938,172720,,141865,104933,389528,93819,207279,184431,103966,79672,176272,325554,,,,57264,114210,127336,239330,199762,57572,142435,121495,,,270600,214363,90518,135131,61666,129029,165733,81061,107855,140552,229778,179762,84785,,186784,89727,139937,53800,239000,324944,56305,,96296,35898,38781,299048,29184,112761,96068,374269,61152,,122041,141267,73718,102164,241244,121620,122780,111495,,,118163,93595,160307,202930,90417,295626,220234,183879,56532,97804,87454,176601,164068,180320,,70326,197887,87878,62848,52372,179159,122357,135651,131501,181571,156851,,51508,76497,107142,72302,272430,,181582,189894,65798,95432,,59713,55178,136211,107427,231938,87249,177271,142066,77509
2980,propyl 4-hydroxybenzoate sulfate,Xenobiotics,Benzoate Metabolism,48460,LC/MS Neg,100006264,3971,259.02818,162338-10-5,,,,,,,,,,,,,,,,,,,,2518204,2759527,,,,,,,2563253,,,,,,,5293042,1062264,1929099,,,,,2488902,3692061,2282650,,,,,,,,,,,,,,,,,,940592,,,,,,549002,3405589,,,,,6739923,5476730,2039748,2116724,,,,820993,1307202,,,,,,869472,,3292170,,,,,,,,4306991,1835584,2279664,4101399,,,,,,,,,,,,10618564,25347816,,,,,,,,,,,,,,,,,,,,,
2761,pseudouridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",33442,LC/MS Neg,821,1100,243.06226,1445-07-4,15047,21403010,C02067,HMDB00767,4004377,3800261,3517371,3481847,5350771,4683674,5276339,5161852,3246928,4146725,3890950,3953073,3447053,3853215,5054893,5924846,5874379,7343924,6290193,6299975,6519919,3890625,3464096,3445330,4331565,4389712,4247610,4342716,4803526,3568787,4264210,4408703,4070631,4697879,4907259,5190866,5062962,3150048,3354540,3324764,2906842,4055538,4561729,3940679,3317938,4805846,4469478,4413894,4692100,4788908,3596294,3989545,4422845,4283322,3980366,4186807,4415857,4388111,4869955,5783945,4912301,4841002,5561385,6299897,5815908,3698876,4555531,3804728,4446321,3483102,3693937,3881673,5952995,6093676,4554142,6712157,4795355,3563621,3959134,4238058,4656661,4353804,4314198,3561252,4679779,4971723,5370651,4992851,4824058,5083865,5155028,2783343,2828596,3072448,4768161,5239363,5212980,4994623,3770068,4175746,3940230,3806808,4732212,4423659,5179876,5667126,5489129,5173695,5495174,4406721,4335937,5800807,3914016,4658931,3574758,3562733,3405157,5608358,4796522,5560872,6296934,5571455,5652686,3948068,4293442,3433136,4601080,3652551,4374117,4390292,3725396
2916,pyridoxal,Cofactors and Vitamins,Vitamin B6 Metabolism,1651,LC/MS Pos Early,491,2343,168.06552,65-22-5,1050,1021,C00250,HMDB01545,193972,,1900038,287708,871612,1526408,389361,295370,520189,826536,,282078,394462,615221,,646167,334584,,783721,961972,366823,,505666,,83710,386395,1189882,433003,496933,236206,896062,468996,177499,962958,789076,1153675,922972,356279,,149784,238280,995150,705280,1276168,96314,,,,,1317621,945370,574363,657115,459938,,402664,490393,170227,154103,539432,280900,,344879,,,843477,478044,1653035,276302,376754,241682,970001,109334,1335841,314613,544160,2286790,343145,96861,384000,610705,,282209,351891,185560,329492,410388,,748581,,329003,,127486,68849,225885,670040,513248,526039,208043,516915,336651,205089,717334,525091,352186,285495,443016,349499,310208,688010,,1128606,,213389,256895,266912,168380,732298,677064,761838,1051296,565207,227264,81647,277773,801653,851273,613138,883572,693558,864239
2917,pyridoxate,Cofactors and Vitamins,Vitamin B6 Metabolism,31555,LC/MS Neg,100001121,2185,182.04588,82-82-6,6723,6467,C00847,HMDB00017,3404848,2044405,12086564,3762714,6961849,11942727,3916731,3813694,2198391,2870067,2463724,2558889,2903459,4462596,2328698,8800848,5470609,2854848,3869388,8392723,7296397,2175158,4998536,3253704,3201607,3138870,7737877,4825036,6340405,1498150,2983083,2545217,2524684,8295612,5530209,8243178,9914920,1889413,2148985,2225735,2702317,4818693,8149091,7945342,2635490,3637266,940294,2281231,4065669,12918641,7233353,3444646,3033387,2158794,1528478,2493670,2282633,2236563,3120511,7057660,4533591,8386474,3981021,3633688,1714342,5448086,2893018,9860477,1640377,4340012,2534955,6510623,1831844,8456527,2161035,4785308,16256223,2108804,1541574,4213789,4822294,4676495,2197120,3104588,2966371,3152045,2519601,2385058,6975829,4542299,4398824,2484506,1924932,2944330,2874113,6972831,5205674,8853729,4815367,6509684,2563752,4105489,8018267,4396104,3665324,3757611,4926586,3125161,4524497,6222333,2526572,20540942,2222889,2365674,3163093,3090487,2226102,7533845,3920835,5736597,7702865,4487373,2842826,2213292,5961673,5558153,5252421,5692955,10996929,8946071,6176695
53,pyroglutamine*,Amino Acid,Glutamate Metabolism,46225,LC/MS Pos Early,100001540,1900,129.06586,2353-44-8,134508,118562,,,122993400,123233568,72552184,58600120,43409176,103175696,109021232,130157408,33580740,103796544,171696688,74839032,109134664,82685600,46290204,116340008,72130152,179750624,158605072,180800096,177783360,54690048,77531184,33329712,52023812,38072840,121490864,111525400,196109152,35069732,100029768,231537568,129802448,46471424,119797200,64409336,81715800,19115738,97035808,39399076,69314776,78061720,226863568,244716880,24999502,62250944,110662992,116863464,81127880,102973712,86569488,27955848,77476056,45977828,41795820,53638652,145044784,158727520,92352048,159660384,191948448,145715632,35160080,90868920,82129632,76677040,87673088,145477968,168758400,18003552,15169704,15371194,214735408,301052448,56032216,303555232,61106696,38155640,51665836,37849808,44523212,33488318,49929188,28167596,172840032,82212240,69513296,167223792,209164000,183623520,189971040,27077606,42040728,31402624,38325624,43578844,42545280,41685612,65843592,93993312,93147072,66858020,67999752,72751504,241771952,196163680,228370224,280384192,156019552,110901768,97942376,196781280,80377128,164380656,32909440,26333652,13065167,170275120,101187464,32690982,40798268,29396648,25111432,70426080,72802472,57619444,140381280,51771664,52407668,71914152,27999990
3352,pyrraline,Xenobiotics,Food Component/Plant,48428,LC/MS Neg,100001767,2304,253.11938,74509-14-1,,19980286,,,140500,,,27998,52333,,41376,29146,,,,51718,,,17628,,48130,121562,,,42175,97036,33718,42759,26934,35339,,,20322,,,16250,,,,,,11158,,67802,91537,,70228,22103,47856,,43379,31520,,,26085,29973,36695,21277,,,27273,,,,48614,53645,41432,,21519,284681,,30157,58020,,39682,,67831,40354,104071,30054,40638,62761,99394,,,53175,25811,33742,39601,34615,31712,25920,69681,,,,47613,20837,35549,49701,40210,182166,29944,31615,35864,94096,38964,55881,121661,,102145,88315,28702,,57331,35747,92657,92720,,67843,,235892,22372,151923,48099,25986,23378,76326,74741,19939,30623,72411,88486,17988,72953
855,pyruvate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",42582,LC/MS Neg,823,732.4,87.00877,127-17-3,1060,96901,C00022,HMDB00243,4929023,4766775,3726932,6401812,4686969,4826500,4036792,4126403,6467421,3782600,4166924,5426856,4976949,4147076,4708287,6369720,6751248,5059975,3962575,5558355,5077048,7113714,3634376,5054452,4193020,5193522,5918512,6497141,7381923,7070817,3747544,4781383,5317704,4132904,3201870,6047554,5557559,5289606,4869777,3558962,6775017,3795201,3386821,5710685,7127660,3051934,4080722,5156942,6701412,6201676,6529189,11165229,6550668,8067737,7867602,6926343,4723486,5226810,7059124,4647187,4286797,5826750,13059049,4555881,4782379,13088297,7502832,4234550,3659580,7220626,5413383,5769131,5913285,8509604,4041202,5735510,5706241,8513628,5941202,5785314,5923136,9527991,5452087,10198543,5258140,6988099,9534436,10314089,5869562,7008778,6460355,5454422,6473090,4962099,8996281,7046075,7544207,9187358,4807195,6060619,5426474,5038177,8477213,10248551,8588525,5042255,6394011,6590861,5469119,6341625,5276957,3847073,5594851,5675759,11675425,11035216,13121620,9456355,6819376,7350564,5093615,7725531,5338755,9294967,4844963,5859603,3950267,5667063,9284310,6754910,8198167
3280,quinate,Xenobiotics,Food Component/Plant,18335,LC/MS Polar,100000442,2432.9,191.05611,77-95-2,6508,10246715,C00296,HMDB03072,110375440,904563,10328232,38184444,557256,3930110,3800339,24554798,27339540,545778,69918448,40082596,9799947,17255148,4150261,1730481,,642653,1204092,478046,1516832,4828018,3183947,32637142,28968250,14456805,18643752,16411752,44690592,477280,,4509274,1695242,242747,873692,1143503,945170,825798,,410936,588477,400525,390684,440661,18001446,8825885,71804128,86679856,954990,514494,32671794,5102489,6508700,452950,33024338,9171818,19071284,17418450,16433519,13547116,89091200,128859024,4288787,8179287,6001851,1510702,6280771,15336710,40877800,26038016,41819184,25637820,59506092,33236562,705009,107711664,4089489,792808,660008,138114288,107847056,173053616,69158000,6108335,58131556,121881320,38410144,20449728,22326412,8683382,21841040,3079028,135760,630278,4615441,17202038,56262088,11443007,715040,1333138,2709527,1840956,32179120,27854932,35828192,32052202,58838640,27584732,516745,897676,20833296,19149932,18907192,62654832,568293,293489,283931,13409841,33539852,50474856,60601044,5282394,19651086,17528748,87300824,7154803,117721112,28838344,27101270,37217268,22302816
3613,quinine,Xenobiotics,Drug,39767,LC/MS Pos Early,100002968,3378,325.19106,130-95-0,2728270,2010267,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,205428,,,,,,,,,,,,,,,,,,,,29237656,,,,,,,,,,,,,,,,,,,,,,,,,,,
2809,quinolinate,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,1899,LC/MS Polar,182,3000,166.01458,89-00-9,1066,1037,C03722,HMDB00232,1526906,1401692,971690,1075788,1672770,1305593,2071470,1485660,546436,956739,746689,6346415,909123,1326621,1408443,1391490,1944637,2643432,1773395,3218661,3592590,1810105,824993,996052,1836734,2026318,2128306,1926278,2062310,1065139,742265,1081411,821634,1736823,1487985,2408437,2019979,921793,1187103,1047949,1135613,1457461,1796768,1328967,1781120,1530298,1185849,1705939,1497884,2261316,708932,1499415,1597824,1036309,1406053,1814561,1168702,1301115,2209840,1563287,1357427,1490396,1806038,3231782,2088220,3112451,2402698,1361738,1727206,1206394,770634,1830917,2831518,2545133,819388,2226566,1315592,1706331,,1911626,1551067,1547634,1555445,1083270,1601784,1471136,1497770,1247089,987826,756753,1229275,1215909,1477176,904539,2139223,1653265,2041671,2074755,2823237,1461722,2008243,1800896,4002854,2859776,1415925,1251260,1547393,1637308,2288871,1783989,1951279,2620317,3369553,3249990,1074170,1206940,846086,1904459,1412118,2377257,2715486,2102536,3699882,1539055,1919967,1763897,1748061,1764247,2311300,2077500,1394513
3614,ranitidine,Xenobiotics,Drug,38595,LC/MS Pos Early,100002735,2910,315.14854,66357-59-3,3001055,2272523,D00422,HMDB01930,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,2284299,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
2907,retinol (Vitamin A),Cofactors and Vitamins,Vitamin A Metabolism,1806,LC/MS Pos Late,498,1636,269.22639,68-26-8,445354,393012,C00473,HMDB00305,10762780,9727991,10260310,9334622,16082919,9974850,13673028,11134596,8228687,5738590,7452749,9548103,6909150,8532041,16006168,11761025,14022814,12570609,4388486,6862336,10681476,11164221,6508407,7129628,10460697,15344939,6880839,13887953,17798434,5838502,3753496,4458116,4323269,10894719,6940993,10689015,15187375,8146587,6887200,7034141,13107397,10650873,8589181,11783511,12436781,7484712,7424623,9714513,11036856,6693505,8719826,15855450,11579043,25123374,8827576,5423458,8421422,9956549,16669674,10083733,12444586,12696500,19205800,9727202,14091625,10435763,6117007,13896905,11835423,12452258,10555202,12267100,15773787,16239151,9450654,16747744,10699358,10474550,10415168,10685751,10865917,11898799,12135163,12716086,14093153,16730578,15070018,16555975,16664788,18996062,19514488,9829897,9643400,11853178,16645815,14948312,16295454,16249689,11971344,11483092,13837320,11709926,24209568,25539496,12997337,10222107,13936618,13432906,11035757,9798564,14714727,11817261,14693874,16954040,15546169,15811962,15418490,17957256,15148248,16633843,15213201,17706050,18314992,12191353,13494909,12886782,14548252,10066182,16833840,15436192,15433184
874,ribitol,Carbohydrate,Pentose Metabolism,15772,LC/MS Polar,100000406,1789.6,151.06119,488-81-3,6912,10254628,C00474,HMDB00508,444747,444866,432806,564434,492259,467957,483617,351884,271923,270531,260299,396878,410162,357887,412862,529137,549135,493022,474759,463323,483908,735517,334959,508683,654015,444042,518878,413946,445744,410238,358459,348717,314817,359598,341305,376685,324335,468607,373581,430146,362827,310022,354307,462014,584738,496717,424060,534492,486377,396066,406065,645599,393739,602100,516620,438249,496508,425548,574180,451845,469364,415623,655584,569579,450066,487973,518189,365661,442688,549734,361304,456720,465635,453299,401962,469245,405001,460382,620374,345842,315990,347405,368132,526093,449265,458944,527154,501036,397544,474904,439191,570629,448948,388417,676592,589058,545217,734332,546414,481110,444454,527662,634227,618506,545638,488271,538894,456493,435172,401002,484293,432579,502847,468483,663024,742293,592570,576370,468772,467519,449191,485714,536921,488887,421916,434986,379020,470925,487206,496689,593915
875,ribonate,Carbohydrate,Pentose Metabolism,27731,LC/MS Polar,100001007,2425,165.04046,1255190,5460677,4574162,C01685,HMDB00867,16523454,12343046,15756078,15817390,12883772,8415516,9155167,8312080,5632314,6058369,8548637,13116718,11801198,15319165,11865174,15960066,17639102,11905735,8234998,12844038,14828989,11794134,7329999,11751568,9155487,20774876,21670452,15754761,14528640,9357730,6530761,8691643,5171510,8736526,7586577,13346410,20622000,18834296,12931699,14048635,9979909,9676713,13241361,13225935,24263452,11680536,9368567,12838605,7392867,5929650,7219637,28859294,10749741,10417537,7947047,8492896,6478974,9236292,9379473,7375787,12664654,8140209,12257691,11498015,14885354,10651230,12171241,11226150,10811639,18936896,18954244,15686779,18337932,10809701,6520877,14371615,15521081,20882676,19911652,16271088,8459403,20058620,17298548,13308292,7527242,9955089,8803989,8012335,7763548,8389621,7640554,14983712,9485196,16867420,14519716,9014005,13287634,13844167,7932655,11302777,12088038,13886182,20472296,22555452,9527714,7198517,9210795,8013308,13559192,20719206,9301076,12596084,8725365,10805120,8824651,10509721,14861568,10611716,10351059,15557601,8894735,14429168,15132424,18309384,15199968,16422825,14434449,18912128,22510300,16414644,22882540
3618,rosuvastatin,Xenobiotics,Drug,40421,LC/MS Neg,100003272,4500,480.161,147098-20-2,446157,393589,D01915,HMDB15230,,,,,,,,,,,,41989,94751,,,,,256405,193595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,454854,,,176695,257344,219459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,351642,42650,,,,,,,,,,,,,,,,,,,,,,158473,,,,,,,,,,,,102329,,,,,,,,
57,S-1-pyrroline-5-carboxylate,Amino Acid,Glutamate Metabolism,42370,LC/MS Pos Early,35,1528,114.05496,2906-39-0,1196,10140206,C04322,HMDB01301,3588833,2719867,3181580,3329016,2325890,1036886,2578624,2465373,2375172,2422727,2271723,2464058,1842549,2269686,3099802,3804982,3132329,2989110,1030388,2592911,2705708,3224890,1457737,3465297,3338316,1885617,2362097,2504056,2450929,2493031,1015387,1724050,2106458,2000081,1424050,3399362,2646425,2258610,3067508,2457803,2232541,2133910,3806923,3622665,1971576,1368112,2231453,2671438,2031297,2011887,2259184,3048615,3213438,2936179,2218562,1229482,2116441,3222089,2068074,1752229,2318681,2272634,2660146,2563718,2213191,5762940,2315497,4167986,4687505,3017249,3468530,4855990,4000609,3406771,3806236,4150740,2554654,2241133,4161044,2221198,2607988,2576768,2562001,2457347,2612252,3497207,2527145,4270622,3178856,4432003,3956581,2230916,2082594,1734322,3275584,3650833,2885415,3151430,1740148,1821012,2751346,2848304,2095382,1505150,3795766,4705052,3108496,3963835,3524806,2228763,2838808,2017178,2472218,3874328,2073724,1825658,2065622,3429741,3055905,2369013,2314892,1331787,1947420,2220921,2550551,1989093,2322186,2051868,3548942,3147715,2270058
332,S-adenosylhomocysteine (SAH),Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",42382,LC/MS Neg,197,1832.4,383.11431,979-92-0,439155,16788012,C00021,HMDB00939,,,,25448,,,23604,33574,,,,20645,28158,,35509,11666,23143,48190,29429,15653,28241,28728,,37068,21072,19068,74167,23899,,,,,39615,,,,,37187,,19177,,,39430,15853,26369,11981,,,19128,42115,,,56071,,21207,15736,,23396,22890,27212,58050,33866,62356,14551,22018,19487,,,18654,17399,50038,,22463,23308,26462,25508,64342,,38655,,42723,49147,21582,,21686,54015,51809,21574,16116,47914,30701,16179,15468,27600,17849,13770,25659,25108,,54556,16761,,27437,20964,30336,39054,17999,,29136,49771,51866,38110,31076,41844,63472,,,38281,27597,21957,,39779,36980,15675,17088,23011,23730,,18696,23204,
3287,S-allylcysteine,Xenobiotics,Food Component/Plant,43239,LC/MS Pos Early,100004509,2690,162.05833,21593-77-1,98280,88744,,,158070,,1001654,1379288,897760,273026,497992,,4149039,1750829,,,,320467,298759,,453874,1385560,,72794,,239070,,,152888,,153872,,654964,,,,1462049,,262328,,,584984,68071,916824,,402446,210872,,2431318,2422976,971069,6117592,,247802,370662,2003594,4443452,3605860,,,,,740710,667935,364990,239752,247818,,467405,497393,1563168,1802497,2519824,,,,715549,1090922,,241069,,783841,,3921918,,456660,,,841057,,206858,440870,137242,397354,470839,167717,624475,,100825,689236,392189,372634,1572737,1875449,4988289,2113881,731579,335837,946366,1909381,1346179,912037,,,591404,,1964404,807618,330203,7888553,593073,927288,1016947,122345,,,126542,1301384,2544007,1347041,,269260,2147480,590939,149587
344,S-methylcysteine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",39592,LC/MS Neg,100002749,880,134.02812,1187-84-4,24417,22826,,HMDB02108,1989907,785261,1506136,545005,901991,605293,2156871,2244169,403306,787422,436868,364992,476999,379242,378802,519864,660041,702877,692764,1073052,692742,437221,428849,498502,801631,407822,748914,974914,541081,354682,351756,373212,1041562,545829,705779,584924,384737,857096,714478,936081,386518,1434219,686642,797392,728914,1021788,1897449,1636007,761823,653897,663436,673686,899612,810339,438242,958510,878906,691644,1018029,1121043,1116019,693939,362175,568234,1535316,658376,992690,574711,860647,336251,377009,558517,859883,617129,1028019,764442,663523,511224,439337,1701498,3236835,450680,998547,539647,2007889,1849064,801020,724770,524140,1050613,965788,809730,397595,479589,533552,408885,461342,430457,621300,468989,830572,1013283,461207,678459,662667,518661,466698,534901,794426,442408,370772,558911,301150,353497,526573,733073,421561,572145,598231,610236,680223,597740,521472,502572,1051910,482293,339982,1442994,961178,1708491,384373
3284,saccharin,Xenobiotics,Food Component/Plant,21151,LC/MS Neg,100000870,1999.7,181.99173,81-07-2,5143,4959,D01085,HMDB29723,599575,365059,212566,433993,,,,,,,,,,64928,39640,,43948,6839796,55534,33248,5808748,358165,725663,5980502,5275100,,,,,,,15122,59885,4767848,,32731,13030,30527,,,63098,73965,1680788,55172,,111926,,684546,,,,,,,92177,24978,,,,42800,,,239345,299338,7794656,59313,,,,52298,72868,209041,4926885,60473,,2243900,,,,,704267,3168187,621076,956514,1448747,44945,,173425,69988,144789,,,,,,,,125242,218939,74065,,203290,3250927,2109809,161398,191922,,,44149,104037,119836,222786,387956,81403,,,,1397387,901026,4591897,6079758,,,,,58474,775447,1479671,,65190,
3620,salicylate,Xenobiotics,Drug,1515,LC/MS Polar,501,802,137.02422,69-72-7,338,331,C00805,HMDB01895,20012180,12297004,7609671,24289414,83907544,5793968,7098421,38149592,708939,976229,410998,1121879,5636207,18948988,211032752,2871631,3650832,3319904,1216863,2098081,1002190,3980985,2109373,4580055,3472976384,2499460,18484564,8356401,1486928,3146750,4547366,1826101,2093322,1961412,1916117,1683684,1001432,30472904,12887819,4704342,1636054,1460901,9915973,5066150,1753774,1626955,1732763,4105551,1174184,1100721,1486883,2296644,1465572,450981,7220931,5995435,3981453,10519748,3012436,4141579,3225682,14595400,10754233,9117762,2522554,2494219,6152732,1535678,1112547,11264799,2675791,13152639,56089784,31104074,965949,216257664,579199,1398629,1620297,953875,2086133,1413236,742051,1109685,2289559,1613039,313474144,25036998,2568952,4354622,11134531,5323681,2949423,1607184,138533296,237051808,3235936,83391600,3960672,2005467,1910839,1686748,1143202,1307435,1449350,6090203,1958373,4071496,31411174,1282988,8980017,1905767936,34123600,4560997,828604,817513,234697,2036143,1402614,10950296,19251512,2241245,9510445,2183682,1444327,2154001,1622560,26397128,144117568,152288704,65746376
3441,salicyluric glucuronide*,Xenobiotics,Drug,33384,LC/MS Neg,100001332,1463,370.07797,,,21403117,,,102057,18397,,36293,1066470,,17003,524992,,,,,,,1889259,,32461,,,,,,,,2356903,69515,389486,250413,,,,,,,,,,73045,,,,,133724,23939,,,,,,,,,,,63587,,,162642,,,28667,325241,217523,45749,,,,,,49770,,80797,1367069,1388533,,2267895,,,,,,,,,,,1415741,596156,,65219,102917,,,,1521678,1854366,63253,189288,,,,,,,,153070,16729,44692,818935,,87288,5699683,715189,173732,,,,,,798657,1415119,90598,798936,,,47663,47328,569779,1619783,1423775,60118
4,sarcosine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1516,LC/MS Pos Early,1023,1280,90.05496,107-97-1,1088,1057,C00213,HMDB00271,6085195,5475323,4185993,4136322,6017376,6472995,6420085,9214749,6887421,8513959,5154585,9758807,3437917,4577269,3433419,4816387,5055115,6799685,7249935,6205974,4897462,11605741,4972787,5075285,9422220,5576469,3774114,5545325,7060909,5473237,3913654,6126929,4079800,4593204,3986141,3933629,4073071,5616742,6472968,6309630,5575157,4419156,5093390,4526156,5796668,5912793,4818555,4224555,5870252,5824923,4843208,5778137,5513381,7062503,6571961,5201245,4723148,4335217,6011543,5701697,5640810,5485525,4594477,5554664,3981329,6680442,4876934,5377807,4811162,5229049,5631137,11552731,7897055,12680667,4065995,6289610,4273942,5177637,5108842,6571738,5382854,7016828,4194507,5867919,5462184,6212255,5479887,7912612,5864699,6522439,6932247,7178939,5236119,6616296,6413676,5082607,6512939,7897947,7273978,6503875,5897676,5633567,5553342,5890664,6208949,5643661,8177909,12104281,6105100,5751067,5209905,5391221,6896454,6717525,7054762,7534613,6433735,5685293,5700846,6871931,6600413,6838830,7022785,5938060,6614737,5193834,6647442,6088985,6317345,5524383,6248594
1198,sebacate (decanedioate),Lipid,"Fatty Acid, Dicarboxylate",32398,LC/MS Neg,100001211,1788,201.11323,111-20-6,5192,5004,C08277,HMDB00792,97270,60585,111026,466336,123317,184587,142725,254051,21546,18813,61357,32346,72091,52029,124642,54980,,211166,486003,221093,190827,64581,48137,63072,24630,143779,130978,220689,192235,44373,120774,121453,156789,68471,43388,64515,83582,42765,73063,53494,57908,55816,109049,115432,109865,152822,249248,161379,114462,83267,63975,53799,120195,328311,79643,275155,221939,152412,95940,195063,126488,59105,63543,97292,479453,97186,72717,73971,75618,52783,59811,53544,197243,159585,47658,123999,92468,73943,153865,85313,53761,53514,89212,67714,78612,110001,224091,74459,54430,57362,55746,64541,23941,98174,119866,79603,59024,60602,48281,86989,,51255,59479,151567,100980,52574,102925,66478,84796,105585,44284,134096,51559,61617,45854,42115,46580,99191,73451,68709,,71687,30073,85539,50964,81237,63846,122734,100910,78116,393216
9,serine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1648,LC/MS Pos Early,503,1239,106.04987,56-45-1,5951,5736,C00065,HMDB00187,148500224,178371472,143071696,136004736,118213984,153865520,151690272,141903728,120547992,166607120,149137648,136434384,153381552,121366352,120103528,134557360,135179200,165880000,136281280,156855136,128750680,161837440,173337344,158701104,253940352,159980896,195958160,166442864,131958360,167832528,137739312,152312368,222859792,138721520,133406920,138389872,122903032,134115328,187135424,178216016,154245792,177899472,176522880,169936640,137850368,188849504,211535168,188478096,150989104,193303152,164034208,153221008,181962512,185226016,152582704,181010544,184724688,160107712,132477120,213183760,184832336,174090000,80506648,116024936,100619552,147818688,190317520,159349248,163093936,102541936,135481136,135677584,143114256,141626592,146176224,166895472,182548416,175977376,162700368,123400544,127704640,114751040,125902024,140404032,184206992,162451152,135215504,114455312,156672528,125419648,134818352,131400712,129153504,139771200,106509136,124951336,109709344,114442968,123288448,126713928,112958264,117899880,149932592,133604424,162997424,159080448,139084384,157287744,153489936,136541568,130816640,116143784,134627456,118008888,124019288,145273712,137224224,127904688,135432048,157609648,178504592,192610176,184116208,155820960,176256160,136232384,145008336,168309472,112867504,130520136,123299216
243,serotonin,Amino Acid,Tryptophan Metabolism,2342,LC/MS Pos Early,504,2550,177.10224,153-98-0,5202,5013,C00780,HMDB00259,102119,144875,4449025,8879059,1115690,755189,1183046,2120844,2520333,2696498,1559117,,,,96537,,215149,2745814,98557,1395653,4183307,482337,1144166,3638659,,,120862,188775,197814,3895789,6582206,7385826,6785740,530886,190710,492523,15112799,595203,282714,823576,,185861,4099599,1293265,286257,,1219796,3472266,5523475,2351801,7774426,3202896,1011696,4594337,2962280,8887352,3936071,3589649,5146376,2448255,3489215,14758902,,62398,,1554330,753715,2447973,172713,2301256,881645,1978172,968592,2032886,1594770,1626766,1960926,1200532,2682891,3195919,3924247,2442894,20422896,1588060,2208102,5862894,6251902,6318680,4345253,6147421,18016442,2135699,3905278,1775919,72475,474583,,,3619385,14177114,2471426,217467,1686679,1693604,11699211,2512875,8627237,1067971,3173759,13337360,1379833,3839967,20182404,17439020,1160526,9662823,8030827,79491,,78204,,724226,283301,824978,3263401,5557748,2558632,1987041,93692,,77262
3626,sertraline,Xenobiotics,Drug,39757,LC/MS Pos Late,100002804,1070,306.08108,79559-97-0,68617,61881,C07246,HMDB05010,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,563836,,,,,,,,,,,,,,,,,,,,,,,,,,2634294,1344940,1958411,4647882,,,,,,,,,,,,,,,,,,,,,,997343,1016532,3661332,2800999,,,,,,4215926,2373043,
3625,sitagliptin,Xenobiotics,Drug,52954,LC/MS Neg,100008964,4485,468.11119,486460-32-6,11306691,9481667,,,,,,,,,,,170375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,552723,,,,,,,,,,,,,,,,,,,,,,,,,,,,647631,,,,,,,,,,,,,,,3699104,,,,,,,,,,,,,
402,spermidine,Amino Acid,Polyamine Metabolism,485,LC/MS Pos Late,50,700,146.16518,124-20-9,1102,1071,C00315,HMDB01257,334993,273128,197962,337993,425994,337160,258717,642108,160596,333781,355302,666546,828270,504563,930189,357448,642701,643440,272462,187848,617108,386675,813979,813179,397708,551896,964635,654714,713100,393076,485713,841417,733953,574941,187586,623745,577528,1359503,256334,424355,186094,429655,552134,303708,326049,175576,389079,524833,440066,1390920,477435,549757,1382711,227851,459928,984685,344921,281432,528093,495005,1350190,1315091,1614509,191567,204255,272798,335153,343268,263196,247823,1765965,356873,492636,494250,1139884,385464,1306954,466034,669588,433071,486326,675359,1571067,339841,657090,1607475,836379,566606,441305,952890,1030207,219290,354023,583153,364226,913898,444365,225135,314350,2212174,455071,173013,977831,466755,2051341,1391261,923363,400343,395496,1848859,886606,549282,683084,1014767,1283083,439191,448965,767620,461313,416916,284244,1776926,1153007,429239,794439,877597,334248,472100,450376,348346,223283
1844,sphinganine,Lipid,Sphingolipid Metabolism,17769,LC/MS Pos Late,313,1413,302.30536,3102-56-5,3126,3014,C00836,HMDB00269,,85846,,103098,126718,74820,,134348,,,,195729,108127,95250,98591,,136757,88354,95114,61814,177913,48370,119340,67809,,142671,159713,180720,274489,,115767,185957,370631,,,193001,242654,88954,,,75599,135700,143060,130754,,134537,,,162879,187323,,,209571,,81676,257706,,,,,,230997,269220,,,202657,,,162963,,89437,,131434,81963,65941,92152,94838,157721,153627,80158,,90559,421122,72289,,187258,135494,86881,,94000,190862,184862,267743,127376,115639,212533,127589,108914,,274369,88112,,191336,207282,176137,91080,97266,,142232,411383,,64639,418053,265347,115640,139327,206301,,131844,153050,,413008,244904,157793,234722,269009,150842,,94327,,62582
1878,sphinganine-1-phosphate,Lipid,Sphingolipid Metabolism,52605,LC/MS Polar,100001876,1911,380.25713,19794-97-9,520,505,,HMDB01383,,,,71217,40205,,,,30467,,36506,35854,43093,53843,59668,45625,117000,53805,,,64437,31948,,56394,,,120942,61446,158533,63218,64785,89030,226197,105964,,89019,112297,,,,,32880,64178,,,,,54408,100410,103588,83377,113451,193007,173049,,112156,,152541,74611,,,99680,87843,46230,,57278,,34200,,,,,37507,,38616,55478,,,59800,63169,,,212139,,,73346,93990,134085,38527,75674,238762,94239,,,,145700,,,,92816,,,100630,,187853,30809,100858,,,134006,,94108,364917,190351,,91772,123485,114868,79002,,31196,340179,227170,83926,120697,182433,61630,,94361,,28257
1863,"sphingomyelin (d18:1/14:0, d16:1/16:0)*",Lipid,Sphingolipid Metabolism,42463,LC/MS Pos Late,100004328,1998,675.54355,,11433862,9608732,,,16518270,18588616,19264468,16384300,21313830,15224942,21413952,17964854,14619858,12093540,9408436,14710747,16348717,12497613,17368196,14142206,16155404,15486536,7698805,10204680,18453222,17035034,10950121,27140504,24749438,16666916,9794369,22123454,27328608,14864651,12881367,13975335,19130140,25184654,12486696,18974896,27066892,16984530,13794766,16382982,18219960,10358078,19326462,13075213,30026406,38650808,20391906,27518516,23425888,12223063,16128165,27348692,12823115,15022465,18688166,13418504,14995322,24089772,10310786,7837348,22777460,13335177,17111996,21103940,15293308,14075619,10504168,15702618,14569594,16688016,13546197,17652056,16420802,16022111,17038756,14887663,22004796,18614040,20829088,19476448,23027538,20459104,13056805,13649063,13204751,25112424,18250222,12924750,14254525,19916416,19090802,14732572,11598041,13567362,28905724,33991488,40274152,29016902,8653006,7575957,11045487,10026753,19548100,17049144,16465010,7009377,12178114,12173141,25288028,25649212,14789152,14674770,14264928,16281750,11786177,13200823,12641712,18189890,14603723,16342416,15461538,24432412,21243872,21996780,20954160,14192234,13659963,17833664,20543954,18570308,25457400
1872,"sphingomyelin (d18:1/15:0, d16:1/17:0)*",Lipid,Sphingolipid Metabolism,52433,LC/MS Pos Late,100006314,2082,689.5592,121999-58-4,,28532779,,,9490981,15101567,11951924,8439511,12612007,12562786,10217356,10361052,7775684,7989300,6019300,9967165,12680525,9116197,10678135,10423163,9393583,8936548,6819068,9646327,11447527,11810364,8434067,13628871,12849036,9381654,8145282,12313305,13219714,8380020,9934293,9477417,10890674,10613737,7221539,11973112,10892466,10819693,12091830,10229651,12030697,7211130,10932254,7851702,15180578,22000674,13837243,13570127,14835396,12878284,9704418,15077095,7497556,6001222,10868317,10557815,9966501,11586069,5054159,5728568,13072902,8835153,7153295,9875722,7058151,8529616,8789982,9604518,9089446,8421128,9899658,9187016,8965356,10640324,8614235,8932667,12854794,10097871,12865514,14119565,14961061,14781428,10407945,8112169,9183071,16782844,8760454,8266977,8523789,10161871,9766246,9233661,8338819,10036940,12859691,19220632,19839464,14453093,8110768,6306455,7617496,5896718,9020174,8814075,9041835,5560883,6578820,7470050,13875116,15154350,8237605,10950477,8086375,10814757,6330696,5638975,6511853,10159983,10643247,8927040,8922274,11443179,9996350,9998432,13019161,9191752,11358424,13184455,11568447,10641892,13374680
1877,"sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)",Lipid,Sphingolipid Metabolism,52615,LC/MS Pos Late,100008920,2312,717.5905,121999-64-2,,,,,4727429,9781551,5589188,4401900,5826537,7655260,4909448,4552919,4054219,4475290,2926691,5242580,9144157,4452573,5893259,6755570,4706838,3692578,3418689,5346358,4889224,4046380,4108227,4958012,5469500,5018560,4706134,6823394,7599521,4240905,7017942,4465149,4620498,6179086,5043111,7004623,4933874,5373434,8780367,5300555,5424763,5062697,4958863,3991130,7191797,16906176,6242640,5994217,8279079,7529182,5021545,8271712,3146195,2395329,5271908,6314358,5280675,5229495,2951935,3386388,6251586,4116385,3812447,5947039,3848351,3364087,5729893,3847560,3811915,5188647,5139780,5594054,4288338,6884062,5142673,5200319,8552440,8045519,6307582,9286094,9184171,8287429,5849930,4216618,6450794,8376030,4609029,3947656,4536949,5291852,5903303,4448365,3710199,5731549,5956018,8590390,8141260,6916891,4138209,3222829,3670617,2798850,3759652,4234065,3884001,2673413,3416197,3468027,6454195,8582808,4726394,6810915,4676080,4766483,3595199,3983623,3860380,4065601,3735329,4330747,4420229,5500225,4437430,5152860,7503348,5018093,4839789,7295024,4102408,4880268,4718387
1849,"sphingomyelin (d18:1/18:1, d18:2/18:0)",Lipid,Sphingolipid Metabolism,37529,LC/MS Pos Late,100002106,2167,729.5905,108392-10-5,6443882,4947837,,,19687140,43373024,21546548,16828604,18890556,35848516,16145371,19434076,10404286,14942100,9188523,22787630,36196448,17445804,28169448,35340016,19490478,13951718,22172020,20508348,16120579,19559340,22541312,19851608,21602758,22879678,23897804,26116270,33929624,19784900,44623652,18345220,20597650,21752936,27127126,29144746,25794434,18435854,39623404,18820088,25162408,31174564,20644960,19571020,29043838,65383676,23390552,19047136,29853532,36943648,20999416,24026248,11785157,10719459,19416796,29139642,18891698,15024755,12350120,20787132,16650291,13979809,17319492,27285524,17860080,13328102,23270294,12618107,12044085,21339460,18458570,19699756,21027222,31711012,23439764,23223146,40123480,41240896,27876806,39536468,34354864,29233848,25133230,21077516,30229450,35378916,19957644,17010312,15794064,16794406,17461120,21408464,17128158,21639680,25775368,33483968,30624618,27712246,14746116,14513040,13128809,10759021,18843344,21145600,14235197,12597926,11923987,10608025,26939238,33219904,27205424,37577704,22752412,29188784,23457828,19859834,21563996,13414965,13912504,20076862,18217298,22111962,18997468,20171284,24790236,17009704,16770620,22623128,12472183,13620818,11770515
1870,"sphingomyelin (d18:1/20:0, d16:1/22:0)*",Lipid,Sphingolipid Metabolism,48490,LC/MS Pos Late,100006290,2685,759.6375,,,23113477,,,29510428,27718080,27383062,22323628,34497704,20118488,22994594,20598020,24603036,18122998,16420229,25090272,24701706,23095074,34200776,23673350,32631840,33098640,9791583,19388588,29245064,27772570,16821042,37929188,31758666,30327976,20286652,12146060,43554864,25235108,26122320,22394634,30403602,34881224,20812774,28635568,34658696,28884636,26890364,26187120,30622750,14714617,30624900,21996444,37345784,40508404,32743256,37884008,36478692,24536418,26536588,50672608,17186908,17813622,31898406,22688924,24099446,29151686,17858492,14548970,29823728,21879764,30479438,30657212,30440170,20780392,16920212,24830088,57332,28567918,33373550,31999608,25467558,28605682,34056412,27286884,93469120,34549768,42796956,83156,44491128,44979520,36558552,26334944,27098700,37452260,32816400,25227008,26639702,31037034,30650228,23614592,23464494,27605324,33156778,37293836,42017456,32254620,19431448,15408782,20747688,23494530,31260,27879160,29617516,16896360,24565704,25543940,38990912,40350548,34621272,33175824,33679908,32628354,26022064,24998056,59828,18039676,17785278,27497752,25282264,39506880,30087952,37789580,31133290,26848058,26165288,32037852,29530178,29070774,28396446
1867,"sphingomyelin (d18:1/20:1, d18:2/20:0)*",Lipid,Sphingolipid Metabolism,48491,LC/MS Pos Late,100006292,2383,757.6218,222403-67-0,,,,,12792003,17977986,10851734,8658362,9173852,12186515,9017623,9584081,5248678,7789581,5435232,10097857,13332533,9738642,15685562,16488870,13625066,11633972,6767034,10085243,11446234,15694286,10001796,14207616,15917074,11566724,11520392,13562081,20007556,11963214,14724811,11967575,15383975,11070464,8986552,14507621,13805001,21746694,16879040,12443492,25838968,20196664,27756432,10501082,17591064,22791612,15551132,16389145,14713549,14347882,11970650,17263148,7241444,6894781,11781697,12137972,11055495,10038482,6976331,9047254,10720386,8194384,9704110,17157960,11811861,6613943,9914298,10086151,8722497,10528455,10088847,11467741,10884175,16284353,14457489,12275419,22581922,18205632,17999824,18799196,21099908,19677826,16075905,10739003,14676698,17995268,13779632,8710685,9312498,9932722,9190060,10504778,9082210,9548036,11744006,16030731,16436871,13231579,8208138,7306858,7053963,7374010,10112001,10277278,9579468,6018343,8246967,7551050,18119468,17509156,16086245,18727292,15473624,16132082,10718353,9759393,11060537,6824760,7283431,10522332,10756375,14104795,13284738,12146740,12748733,8457308,11126667,12420308,6673469,7838443,6707478
1869,"sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*",Lipid,Sphingolipid Metabolism,48493,LC/MS Pos Late,100006295,2666,785.65311,,,29368329,,,44399392,47485688,43381624,32871664,36912472,30561340,32983622,33890412,25239226,27416476,20477484,29496324,35226672,30877252,42893800,35196232,43214128,45376040,17813500,29657384,37486272,40853980,6081523,52971704,46330804,41124804,29508548,47450824,59227136,38616120,37922288,36925576,46960640,41038832,28086268,40763040,46653868,44177920,36206796,30796460,39880768,22894480,40349676,31087828,46665304,58957524,49318712,49525960,46350560,29913314,36112088,53319912,19991940,22175190,32998040,28692492,27149776,32522344,22475342,21879726,41311644,27881900,4966599,42122644,37516592,23229756,24681100,36802288,33475904,34168508,41025824,40095948,35014312,40449128,47094736,37057760,67612976,7444433,63698784,49327640,59101992,58147952,47081584,36353,42282224,52470916,45108396,26258784,29092532,32741458,32297458,32746096,33769144,39062600,44471308,60138732,63221024,48202148,23990520,22768116,26580360,27713400,34559692,33178652,34741512,21453670,28647798,31287420,61529176,64532812,45451788,47941884,41391312,40018708,31183746,30532422,34527256,30644468,32081800,38801080,37096636,53332004,45976760,34943676,37179792,29097720,38921616,38664940,34132632,32214780,31650752
1865,"sphingomyelin (d18:1/24:1, d18:2/24:0)*",Lipid,Sphingolipid Metabolism,47153,LC/MS Pos Late,100005986,3033,813.68441,94359-13-4,,24846874,,,,1336730,624675,187704,400653,1272081,496301,700250,203810,263344,76054,597653,2126807,424972,407650,1698021,451367,289861,1201297,,348365,486086,795152,,350626,480763,1528091,1674562,1614458,621212,2156636,858449,1161777,1070061,1195468,1200021,1106121,656631,1436291,,555445,859710,492959,266386,944360,5483993,291971,520326,1057710,1820010,513535,677498,,691423,375570,808808,603005,319979,397682,402332,597779,326543,999870,1750645,223584,449737,1935519,,219024,633510,273635,346318,400296,968817,384421,643778,784031,874758,366748,645371,737740,672036,206724,155282,326311,601170,446478,,328203,,359149,462751,372672,451544,787327,709342,680279,702605,445292,,171774,,,,194804,,,206530,1700523,1260633,213075,528003,285771,250930,1037286,1038466,661611,99546,,1010827,700243,1308670,966469,568011,443029,497854,443671,915209,,331714,
1864,"sphingomyelin (d18:2/14:0, d18:1/14:1)*",Lipid,Sphingolipid Metabolism,47154,LC/MS Pos Late,100005985,1860,673.5279,,,,,,1108879,935037,910789,1037291,1032500,862772,1403108,817781,556881,500243,509514,777012,969786,853192,1353413,1115322,1150824,1241526,516521,520130,1221461,1951984,954568,2605257,2539245,1324407,725304,1767954,1792701,1007519,809698,937908,1453970,1221311,645701,889391,1699851,1113308,736877,1001019,1000639,498206,1571962,957247,1736717,1764322,1475311,1879070,1108223,633361,1064132,1604910,526722,884977,1104169,729165,921583,1205641,432035,263958,931788,572405,1042130,1592611,1241471,740085,522954,1038873,804974,888633,672446,1162251,1094360,995075,1420197,986543,1685023,1385378,1967470,1485874,1202078,1606544,988569,913323,818304,1594615,1474937,722154,546165,942100,682724,1025929,714670,849637,1550103,2217392,2422420,1749720,535364,321064,655077,504993,783571,839549,898884,269926,578665,515507,1673291,1280995,800881,616599,683088,1054247,667976,642022,537697,1374622,1082189,1027049,1131036,1558821,1412258,1193574,982234,651827,838937,842865,868841,755532,891832
1866,"sphingomyelin (d18:2/16:0, d18:1/16:1)*",Lipid,Sphingolipid Metabolism,42459,LC/MS Pos Late,100004329,2002,701.5592,,,,,,28668554,48110876,31184068,21919970,21936450,29230876,26373136,26486896,13428859,16552600,10814544,20738412,30814156,16826046,27084860,28378604,25849404,24165250,19580284,21339960,24982746,30981476,24749572,35314104,37069712,26504084,21344026,39515100,46750832,27321774,36094636,27654508,33006056,23307374,24655772,28783034,38748716,26618328,32835532,24716672,27248106,24131448,29464174,23187792,42797572,82614112,34197664,33262564,42408296,31557442,25402332,38963368,18286300,19627280,23685276,26432522,17378200,21878488,15262448,20003032,27247754,16409152,27050652,33005638,19696400,20260228,24860958,25669912,20342618,23927948,22148864,23752968,24735608,30710300,28119908,23256728,40381708,35131436,37569560,34260740,44702088,34257328,26903620,23053408,28943248,42188736,29521180,16313273,18379134,21501080,20744302,27548544,22304064,25835420,43325536,53610920,57891420,44848544,17504388,17282132,19027004,15967555,26006870,22679400,27830772,14591905,18474180,18795856,53427596,52658036,30481244,33933848,28320868,30890726,26072948,23562712,24242544,24729998,22067294,28791558,29910012,43921288,35949980,26292840,25530052,19889448,19876348,27369244,26877528,23603412,25124952
1874,"sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*",Lipid,Sphingolipid Metabolism,52435,LC/MS Pos Late,100008956,2845,799.66868,,,,,,16549096,19268660,15576918,13125585,15100518,14290007,14797844,13962242,11281663,11931203,8948872,12086740,16304197,12066493,16589055,15762137,14708085,15439894,7533816,11214809,11329980,21130964,10925448,21968430,21315232,2704215,10647128,9490896,20819148,15489264,13433444,14514518,16817570,16313614,12040244,17591262,15293843,18634364,20631932,14069001,15017269,7438753,14847636,9752770,19901992,26167288,16627930,17639442,21410010,14639474,13177458,21858332,7566212,8006476,13160712,10936020,12259897,13496996,9424137,8261480,16868272,10337842,12532837,15869484,14184743,8457205,11486260,13681895,11797856,14206737,12160527,16946390,13064684,16362789,36200,15005403,29367462,9921647,12011740,21999454,22037318,22907012,14630338,12697387,17460276,23062718,17163250,10356327,11456963,14542818,14667672,13782530,12481398,1083526,19116032,27024242,28553850,21440112,10041994,8950123,11188350,10309291,6075280,2505430,10836600,7092378,9592792,10677559,24816670,23834408,17571500,19217584,14962394,15832442,10968263,10924452,10079784,14390043,12670853,14594637,16314597,20466532,19851798,12303730,17852576,10353661,12618177,16051231,9466045,11951766,10861382
1875,"sphingomyelin (d18:2/24:1, d18:1/24:2)*",Lipid,Sphingolipid Metabolism,52437,LC/MS Pos Late,100008957,2635,811.66868,,,,,,35545820,76683824,49853860,36506596,28018322,50125464,39537612,44568024,16934072,29835556,20162060,26883912,54206200,30168034,38191496,55464396,40201264,30409464,31632242,42123564,41035716,47047048,39342212,45444076,49425680,32098708,40663236,49887096,62400136,36595304,61684172,52560964,66738016,38627108,46157092,60826624,62712928,48269416,63917600,45341532,34296088,37696280,40592680,36331040,50673008,105753120,43075400,45365152,56342472,62571980,41640108,46999676,30827156,34070900,28491664,42667024,37960656,37550680,20884096,34649832,47813048,29726744,29485238,63283552,42991592,21353196,43524272,36545924,29022840,31029492,29640224,37731240,29835112,52448932,43842760,40855664,65603016,55815624,55271336,54263344,63016148,60837664,39523376,26878548,47245092,52156632,42101924,21575656,23461084,27579528,28025066,37864956,99603,40965028,47864584,71296664,65239744,55215312,23529620,24395206,24457850,18995476,23003020,27051494,21114166,16125303,22710550,24160738,76541720,75342728,27035612,48192808,33147796,32852110,35263736,33426056,33959212,30313216,27446504,37431952,40532336,51044628,46304736,25358252,36194256,24236198,33849152,41051940,21278890,23275102,20377162
1853,sphingosine,Lipid,Sphingolipid Metabolism,17747,LC/MS Pos Late,297,1393,300.28971,123-78-4,5353955,4510275,C00319,HMDB00252,678461,374205,313214,437203,316098,537440,332559,209371,698762,315122,640977,350261,500078,301138,616037,627504,1066274,688211,113515,230441,322101,263096,253429,823040,322765,371579,558256,326831,1007507,721891,1042062,784841,982019,844034,663744,996777,908637,140045,131837,169044,352214,828979,287614,211670,427932,277720,171315,708806,691852,300385,667148,828974,1002115,617057,579340,1050182,368342,883050,854310,555974,682292,1185199,458263,681702,185173,786516,579154,619417,875697,645064,312812,525249,289005,689912,231284,472006,253301,194421,743549,572680,734116,530814,1627585,265421,569065,1059756,1071096,827725,511219,803735,1850482,412190,337630,119631,261349,1174232,217675,401637,430016,809554,387913,303333,689851,255753,1204151,304365,420157,505109,444622,1595303,551154,848827,2092100,726041,213612,986452,610925,943796,838207,390426,674860,3300547,1873735,270103,941037,1043067,320758,442032,684559,280428,403261
1852,sphingosine 1-phosphate,Lipid,Sphingolipid Metabolism,34445,LC/MS Polar,100000626,1850,378.24148,26993-30-6,5283560,4446673,C06124,HMDB00277,495285,333387,442199,657310,501149,342612,509039,512533,390413,391314,417486,648278,449090,506889,580162,529318,967064,544597,357169,352758,648723,393879,351090,619142,360429,705994,834692,740456,1052905,573062,629369,720035,1075834,662888,389872,745389,903570,385521,310815,427602,431946,505458,605653,438578,490496,370665,468952,706277,786229,658705,682021,977959,1212782,869121,578488,919394,570747,845689,626011,435994,593772,1125860,741612,649873,413568,480000,343296,473013,516915,493443,373505,439938,522765,650203,424968,639684,551439,541279,628226,562775,523989,597298,1513664,461577,526841,916395,854610,798466,493559,747074,1586436,689646,632323,559383,666786,966424,480201,399446,663220,1115239,412941,442384,856326,678067,1479458,448366,905236,352381,443678,1092154,614628,718436,2101743,1430167,510847,896781,915427,836945,643415,701791,683196,2471633,1501201,618006,917292,1216600,656369,597920,981061,517554,454900
3302,stachydrine,Xenobiotics,Food Component/Plant,34384,LC/MS Pos Early,100001296,1440,144.10191,4136-37-2,115244,103115,C10172,HMDB04827,299209152,3374538,34200200,7612625,24276172,12664186,98205832,120202912,54751288,10925264,5971494,343201568,9876538,825061504,11666896,6877530,219242976,10326978,8038803,14143074,11114954,181140832,34613320,90413808,8393496,38790776,9407595,20828376,205515968,48171640,34464696,35503128,52119176,115348840,29615708,59879500,6616373,136333136,20320244,431067936,41254576,152868160,14992501,5617173,88306504,105437280,36136892,230009360,246649440,1746242,17278140,91972600,531249888,24483706,89956784,8660805,67734744,170908544,686237952,585485952,68355944,552464256,6731126,4170348,225110128,80337160,60798116,7160510,11955789,326126464,33053226,213340864,12236472,208350112,374374400,17596776,167669264,305362048,232102352,11273283,17543118,49598576,110110136,27541812,21981736,42872712,350384256,290979040,75037952,262630672,85214552,104743280,135418432,53536124,298974464,564017792,19946350,132583632,154208816,764589952,789971072,91160928,216744736,13723989,149782736,707585600,49274468,261292192,708689408,12052091,35480068,27584124,245461456,720399040,69810088,74291448,61664584,166179472,14152759,7644405,13524887,4151000,7407529,60087144,29682792,41322992,8886760,9195420,389705920,519836704,219460848
1069,stearate (18:0),Lipid,Long Chain Fatty Acid,1358,LC/MS Neg,439,5872,283.26425,57-11-4,5281,5091,C01530,HMDB00827,1512277120,1677295744,1441807488,1438739712,1883627648,1539187072,1673758976,1708001792,831633920,1158225664,1229347200,1387092608,1305243520,1401406848,1927897728,1217328256,1264820864,1096528512,1311416832,1246112512,1010216320,992251648,1217949952,1239991296,1155798912,1943404032,1488839552,1663059968,1420657152,1562226176,1958402944,1748351104,1585101440,1745047680,1499314304,1472469248,1732887680,1248965248,1376384000,1373550720,1806728832,1261175680,1090410624,1365887104,1353632640,1678468224,1616544128,1383263744,1712414720,1472872576,1417580416,1189342464,1524639488,1697409280,1568704256,1746237440,1795687424,1632154368,1331261824,1457097216,1290935168,1088079872,1761493376,1412568576,1361275392,1143280128,1171928192,1303764352,1220069888,1792905344,1838312192,1566203264,1302053376,1443909376,1543595008,1221474816,1718826240,1908439552,1272386560,1660439808,1717240064,1712647808,1891125632,1883107200,1485438976,1835083264,1928555264,1242417920,1407005696,1624926720,1775615616,1187997696,1294004096,1445146112,1683962368,1423789184,1459712512,1516479488,1166079872,1361241088,1069312512,831876544,1709089280,2306567168,2056786688,1731141888,2031170816,1822622976,957276160,1381190400,1571511936,1548558848,1469646080,1400500736,1654383872,1757506560,1942904320,1315330816,1570980352,1687851904,1472398976,2083164288,1281964928,1422220032,1204029696,1174175616,1450130304,1451342464,1073742848,1409459584,2239914496
1098,stearidonate (18:4n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),33969,LC/MS Neg,100001229,5395,275.20165,111174-40-4,5312508,4471933,C16300,HMDB06547,4508936,3177783,2765153,3234533,4012028,3173535,4204561,4193404,1580699,2391728,2721715,4217167,3486757,3845012,4695494,5191933,5009545,3773044,3027723,575779,3115573,6743713,3509993,6086003,5331257,8591280,4132127,4671223,2942169,7020348,4166183,3888526,5399853,4377231,2687686,2588468,2674434,7639299,4844929,4564809,5083224,1106438,1665879,2574843,4838523,3191432,2595804,3911433,2626444,1404767,3769789,7412058,8580503,14223014,6325950,4625919,4319309,6402108,3837620,866418,2760771,1994751,5273649,2888620,3766207,1768592,1436200,1729758,1339868,6349827,4091361,6556277,2955364,3136075,2796428,1714184,1774798,2865712,3770274,4384568,4394928,6058900,5235381,4944569,5235065,3102754,10699990,5977444,5923367,9456278,6974395,4512028,3811439,4040981,4368867,3760294,4093809,5396548,1971569,2462133,2786163,2130057,4447419,4344623,4391360,3611881,5774854,6672738,1834565,2666630,2620466,1739329,4459948,4357688,3548133,4773199,3832068,4926015,4576339,3576491,4301761,7774763,3322939,5037249,3496752,3836917,5356166,4277383,1350901,2266793,2573598
1848,stearoyl sphingomyelin (d18:1/18:0),Lipid,Sphingolipid Metabolism,19503,LC/MS Pos Late,1538,2400,731.60615,85187-10-6;85187-10-6,6453725,4956085,C00550,HMDB01348,44409972,94154008,47984776,32068082,51551852,85932880,40738416,51716724,26889076,33832616,22261008,46077800,81366784,36361104,53105628,69330552,43389872,31375562,32773988,42213080,36423820,39823012,38689648,41431032,44366620,36409708,52345692,45722864,73407872,40278880,95634656,40976080,47838792,55774776,56729900,60112980,66305800,34963912,97714904,46282760,44718996,43417440,44488408,32767442,88425144,187515296,51319712,56667624,78548072,99141376,51705876,72076640,31773566,32078494,48296792,60448104,49510136,39539024,29648998,41234368,47969648,33972756,44556348,80325568,42959744,29374350,63367872,32222000,29831026,53493412,40706604,49294340,41250956,73154496,42586120,45199444,89156488,81386872,55790072,84163728,89768984,68839952,53402748,41804776,58637020,69562880,47643096,40353800,40861968,47913352,43928984,42377920,31006416,45388928,66039448,79488472,76785048,74088688,31785904,24038420,24775966,24908264,41931164,42220288,31551708,22924484,26065554,26378196,61883672,73075736,50412088,68132984,47498604,45539920,63599768,58711644,60674048,24890284,23837088,45341760,45466216,68880168,51881148,50705064,49402920,38771264,38503108,65967240,25647044,35509616,32779202
1297,stearoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),34409,LC/MS Pos Late,100001391,1485,428.37344,18822-91-8,6426855,21233653,,HMDB00848,1923112,4363204,1804960,2386948,3605835,4163791,4167066,3577048,2083991,3013028,2333723,3681901,4730590,2897555,4338495,2368209,3735056,3085042,2874487,3776287,2765877,1822791,2299384,2461686,2395330,2518154,3338099,3095730,3823076,2247493,4070599,2760298,3326205,2177222,2461545,3440822,3591907,1933973,3032169,1392488,3551228,3575198,4152059,2651814,3472556,6161190,3437533,3722170,2793771,3148391,2539989,4552258,4394956,4494902,2447964,3885108,2963423,2463053,2363078,4519665,6205024,3544621,3328023,2734195,1122794,3107427,3678631,2496485,3688991,3229258,3722156,2747601,3161180,3515514,2926120,3333439,5766588,3914839,2975273,2998254,4176306,3912437,4499966,3575888,3718286,6298146,3564123,3782166,4248079,4979680,5618712,1831757,1551614,1808748,3633173,3715265,4099391,3169972,1695891,2942484,2238809,1771748,3258929,3266215,4817726,3273218,2968136,2474366,3067588,4740868,3597421,3601265,3540336,3524611,3479343,3250340,3932430,4178380,4123350,3750487,3715495,9014918,4611663,4048010,3274452,2683079,2761884,2924103,3195529,3435142,3686851
1194,suberate (octanedioate),Lipid,"Fatty Acid, Dicarboxylate",15730,LC/MS Neg,100000016,804.3,173.08193,505-48-6,10457,10025,C08278,HMDB00893,,118183,,673750,70979,114505,,197651,,,,42917,142120,,,,,129050,298740,206582,101405,90949,112279,150030,110887,80401,,73120,76294,,132330,,37300,182204,,,,,,,,93079,54834,112631,104801,156631,95766,47837,183659,,,84648,,224913,129360,155251,,,80803,169187,,,,96460,759528,,58750,74363,96155,84680,,61766,252711,172160,,174795,,,,197111,,38911,72572,82075,148683,84055,201941,,,162247,303546,,60037,81364,66186,,118019,216110,87693,,119548,64315,,116485,220991,,,,,88938,,56331,,44665,170896,,27362,126466,,,131769,204328,,92986,,61714,191567,130327,137563,,175868
1302,suberoylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),52990,LC/MS Pos Early,100006627,2964,318.19112,,,,,,416509,498539,230156,261218,831453,1196966,577556,734345,,251935,295103,579474,671126,304113,729599,330211,353424,839034,1299155,1161780,588010,3236715,1845205,293252,373061,678529,1039252,671651,541200,145189,805468,500338,354406,704663,1026015,567426,583433,142003,387452,124577,367012,565830,396306,513049,1277453,1134398,940931,590438,527922,449106,291005,246310,399681,808225,364308,1490649,728537,581209,468842,1656288,830898,397946,563569,506740,424968,195593,532253,255882,274708,153501,224755,120919,797788,1104470,188275,1171299,945556,583381,256644,758421,516136,417131,935332,376595,674537,660261,700141,231392,683838,271713,483112,106095,157079,233464,587017,216412,440387,123727,135736,196727,,207153,389220,715209,542390,432239,369074,420846,350618,291354,355185,603539,376422,218113,539116,673009,716567,588105,494855,444218,465749,1078677,409883,221467,178409,452457,794780,724914,501822,465617,636591
1033,succinate,Energy,TCA Cycle,1437,LC/MS Polar,252,3149,117.01933,110-15-6,1110,1078,C00042,HMDB00254,51548936,49952000,56062408,55022420,35926872,30948116,39714280,40553328,35175912,40175948,44481448,49824188,43759276,44294100,33812628,47203228,46239532,51365300,49573824,61823600,60088324,54309604,36383832,70819544,52019560,61730352,54876492,57135124,73989832,35157984,38711080,47294720,58276224,39822604,32100424,57434960,58329176,49097316,55689704,46016872,43893460,39308144,49562264,47037196,50168680,46094796,51990676,51945216,49423368,49146516,51388780,65505684,72678376,56329588,52025396,58909712,38875944,44043848,52705076,51622220,55205772,66077232,52970880,49267440,52306624,65974824,48402668,43303176,43855384,46799096,47239720,57187060,48169848,60300532,44194768,59874204,63330440,55620472,64564496,55033984,54523936,55249660,77634472,39286368,52939340,63403916,61443224,50124884,41967204,48909048,64583104,59838512,68172800,50420620,38353472,49385768,51612624,43528676,38828436,77057936,41829244,43692572,50007952,45389360,56907364,52270692,51113716,39340168,51011708,66222912,46617648,56785472,61186528,61654720,51728728,60834740,49525756,42728984,44803412,51145116,41101324,95446832,55446044,55356008,50488740,49228504,41649656,37876992,42515980,37495584,34333744
3848,succinimide,Xenobiotics,Chemical,41888,LC/MS Polar,100003696,2155,116.03532,123-56-8,11439,10955,C07273,,515966,679777,502777,703679,942222,812279,1233372,983930,866670,1043338,1198558,528738,977128,521823,1011806,732573,1163234,788224,658157,1075469,663590,662243,807826,909726,675942,598254,683162,776532,572660,848840,1124091,1151984,1277079,792069,707424,884665,1017357,913317,608274,690803,564053,539727,1123101,704123,744474,1258203,681835,931858,1081918,857458,1170226,1323874,3403866,2646168,1063087,803401,957949,976655,2885068,2966056,3140998,3111547,591474,563567,412364,660684,766584,1285275,1203526,960642,1028566,914899,898006,1763155,1434797,997383,1536436,924517,863240,1247159,1127232,1198130,930201,789160,1203455,1846595,1390178,2225207,2491302,4883930,2909763,613914,1159104,630927,787272,913220,1242335,1010919,602834,842528,689464,918891,491212,477314,2026093,2672071,1340161,1813315,799301,1055870,873424,746291,493025,870110,2600034,1664381,1603013,1070106,1595568,948530,1030812,1196976,1564773,617031,912054,713687,817945,1190997,637425,591975,589872
1032,succinylcarnitine,Energy,TCA Cycle,37058,LC/MS Pos Early,100001948,2291,262.12852,,,,,,1413503,1273498,982308,1632710,1637322,1202323,1237364,1119621,865404,1077125,1094577,2078929,2346037,1569220,1526435,1202563,1077389,2739627,1504566,1349501,2197987,1093786,1249987,1502666,1419432,1491906,2507866,1486950,1442438,1160281,1068475,1328862,1352241,917027,1014453,1061571,752212,1483674,893964,927186,1068431,1546951,2152926,1469650,1226541,679219,736740,908604,844499,1844898,939852,1572350,2614428,1243816,1343244,1229168,1325551,1116440,1542167,1633755,2362490,1440054,1823872,1109067,1125169,2477292,1422708,1333522,1797912,1077476,3107587,1295115,1145147,1135185,2133384,996307,3004254,1321335,1972430,978680,1363406,1715147,1191507,999893,937430,1704432,1362984,2029931,1439830,2194134,1417833,1171412,1512636,1448016,1355626,1297105,1371318,1384132,1395670,2182341,1380978,1562984,3017802,2499710,1929135,2556077,1649022,1293578,2114081,2524817,2192989,1832870,1913621,2088104,3290725,1282117,1341746,1780473,1461095,2168978,2155748,1761019,2564219,1585936,1541292,1622890,2031593,1627650,1436457,1458504,1126285
3051,sucralose,Xenobiotics,Food Component/Plant,36649,LC/MS Neg,100001789,3140,395.00727,56038-13-2,71485,,C12285,HMDB31554,,50236,250888,,,569044,,,,,,,,,,,22600,,122736,33697,39581,,40630,50713,,,23128,88340,588111,,632241,669414,,,,,177240,,,,,77570,,,,,,,96439,160214,113231,,,,,55106,,,57099,411323,70671,75752,,,102205,324044,228504,45946,129894,,20473,,,133384,,84873,165408,,,90215,96246,,,,,,32301,,118925,,,,14144,,,64280,37291,63034,,,,,613963,,,48104,71761,38900,136511,185857,,,55174,117702,,,,,128556,,49248,,47107,,,,,216284,164906,,618932
930,sucrose,Carbohydrate,Disaccharides and Oligosaccharides,1519,LC/MS Polar,935,3092,387.11442,57-50-1,5988,5768,C00089,HMDB00258,378257,,,72976,,114086,,,,80843,,,,62695,,,,,,,113416,66947,,,152651,,,,,213532,,,,,,,,1549616,,,,,,,,,,,,216649,,,,,1134072,,209431,,,264347,,,8069875,57846,,,56587,,,,,,561482,,486730,218149,67427,147021,613044,,,246389,140808,,,,98200,151014,,,,,,,2088643,263184,,203348,310004,235514,161992,,262675,216497,,,67640,77421,171681,76312,,52477,57751,,,,,225071,55037,95634,454186,432468,150133,,,56465,8995373,,,,
3746,sulfate*,Xenobiotics,Chemical,46960,LC/MS Neg,100002528,616,96.9601,14808-79-8,1118,1086,C00059,HMDB01448,17589056,16962884,17828260,16824040,22130222,17138314,22869036,22531456,12812898,16193039,17826894,19314252,17654380,16720466,22350150,20524108,21922458,21125540,15344001,20064292,18716094,19588456,16189350,15574798,16344870,19203714,15140865,16664967,21264140,16972254,17018118,17917012,15979276,21804296,17130804,21119408,17140512,15054071,13509877,15552928,13803425,15510094,13704911,11247778,16571706,16110483,19241944,17682766,21387128,19506356,16915764,17250972,13741808,15178760,18099084,16596902,21332324,20738676,22739732,19305616,18562182,17408914,13558288,19317646,23434570,17464928,16658255,16207336,16930658,13881827,15500217,16455538,20983036,21129858,18894990,20144144,15429570,10741715,11755264,22042092,23188856,19872780,18366246,13043104,14508057,17834920,17688982,21446744,17829048,20858144,20450552,11762884,11184063,10475170,19893160,21114888,20297708,19616348,12223642,13434539,14455735,14543333,21588712,19777728,18890548,19199770,19800948,17658176,22110052,16728861,19329456,24770640,21307536,21627270,14917604,15871435,12326897,28712728,21649400,21401384,23342558,22348488,22996944,14085875,14370181,14862678,17093714,16471911,18291560,19274718,15954444
3627,tadalafil,Xenobiotics,Drug,52950,LC/MS Neg,100008974,4898,388.13028,171596-29-5,4687521,3875386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1510580,672766,468092,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,35673,110100,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
3307,tartarate,Xenobiotics,Food Component/Plant,15336,LC/MS Neg,100000295,615.3,149.00916,87-69-4;6106-24-7,444305,852,C00898,HMDB00956,518966,447536,725618,423223,523983,380682,1304496,1266153,631259,616956,412211,500774,326461,480461,293733,447718,596574,217231,328366,243838,427107,767939,440476,702321,736406,457395,601701,467652,836382,236895,480572,619796,569226,586960,411850,507734,609609,417656,331331,911799,282726,381672,532795,382775,407746,164213,401175,357442,629693,487524,785959,394336,911062,643309,507956,350629,481451,383861,702634,614788,663130,675179,392551,449717,424957,467199,481998,,316680,413651,412651,563939,364633,745082,659631,1894920,621703,453256,514627,427052,811220,499671,363611,319096,361141,642634,388897,407996,443497,543425,630412,576951,382043,293531,827456,759282,522990,428794,,587751,380191,583868,401012,365966,584988,732418,863384,808942,559255,515132,148360,435337,350703,377204,,501235,290222,784154,583996,354299,,478796,403568,190294,721668,426343,889659,338536,266381,329304,261307
3394,tartronate (hydroxymalonate),Xenobiotics,Bacterial/Fungal,20693,LC/MS Neg,100000840,610,118.99859,80-69-3,45,44,C02287,HMDB35227,3605570,4516070,4931733,2336080,4579791,2781865,3283382,4122741,2596079,2194123,1891576,3757735,3489649,4411264,2045848,3272281,4157249,968451,2182640,2795047,3690157,1664109,2924258,549514,2340835,4135660,5302192,4837007,6197807,2394112,2982239,2961481,2600083,4630967,4195150,4795100,4607742,4310929,3900795,3891793,2199049,3382053,3342410,2899520,987292,1657297,2800297,2752838,6106988,4239323,4443167,3129986,3399916,2455468,1630106,2682443,1811830,873321,4483919,3257134,3729356,4861078,2019299,2516127,2647036,2688625,3828095,4400040,2800524,3199590,3497071,4768495,467942,5351350,4576881,3568417,3938139,3068132,3317451,3398802,4571033,3191082,2703766,2270661,2173356,4485365,2893482,1640923,3407518,3346645,4012337,3663506,3886031,2384768,3546442,6701721,2641331,2169108,2201428,3593717,3013395,3164328,1888681,1156990,3842742,5138275,5662173,3757382,3392571,3373594,2419404,3545877,2291488,2736923,2558000,2792886,2161948,3437268,3555231,1834075,2542327,2158856,1651542,1168896,3817779,2762678,3106839,2548942,2279359,2634201,1813214
352,taurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",2125,LC/MS Neg,512,690,124.00739,107-35-7,1123,1091,C00245,HMDB00251,1857634,899604,2038966,2925817,1906702,1288194,1472495,2151066,2410090,1872302,2567438,1525881,1457027,2178102,2753908,2264100,4119664,2450146,1169203,1609107,2699260,1833457,1959200,3269702,1539724,1627805,2087368,1812357,2642200,2446234,3708558,4394688,5813462,3399544,2116614,3696905,4052855,1187197,1340812,1374486,847394,2008451,1890076,1065502,848860,1071765,2036552,2766351,2793960,1761595,2967077,2424555,4084318,3438235,1986915,4378385,2026154,3419308,3029485,2023456,2547737,5935052,1294451,1228398,744333,1586471,1234083,2168564,2065173,1160764,996259,1095668,1452363,2325734,1827278,2310785,1958895,1330393,2409260,2511733,3040167,3081644,8046460,1353264,1670080,3624460,3816458,2305243,1927371,2993580,6671461,1539067,2179000,1650962,2119264,5011076,1771085,1256595,1262376,4445064,1500396,708847,1566224,1815139,4858134,2123003,3763671,1425231,2275598,5355498,1459785,2052138,7492973,5292644,1247756,2428699,2928443,2799555,1766134,2366154,1852987,9796962,4809303,1058902,2533212,3479337,2211042,1841776,1486962,1010317,1124139
2070,taurochenodeoxycholate,Lipid,Primary Bile Acid Metabolism,18494,LC/MS Neg,1629,5250,498.28948,6009-98-9,387316,343282,C05465,HMDB00951,233463,,578859,720476,227954,738947,3907018,2010947,113847,248799,225112,116543,,,80410,,201344,267810,242282,1100426,324291,329336,67699,2227129,281055,107544,,27475,322226,254909,97896,96446,528517,507666,101828,329303,55593,569068,555175,875324,584692,237369,168540,702051,600640,1173516,,189768,257462,63965,80341,6695,204798,1431972,846798,557953,503081,505502,101100,339180,54135,165398,157836,107343,49173,3811589,1005040,430745,420502,,12235,9683,388994,671514,107590,192428,62278,218843,876112,262151,480209,206533,,139681,50051,201628,319492,442177,36269,,99189,61768,66470,68460,1964314,947462,941237,580253,,,53593,,173163,1242355,542036,131023,1105240,422927,585017,205324,1827505,146305,448229,3687852,514244,164463,102197,265060,173429,962119,560525,633715,1084606,214715,121181,289495,83880,251269,91904,,178542
2067,taurocholate,Lipid,Primary Bile Acid Metabolism,18497,LC/MS Neg,1648,5150,514.28439,145-42-6,6675,,C05122,HMDB00036,,,,149530,31299,272409,741201,446768,63757,307271,216088,79093,,,,,,,,220408,121714,126224,46457,986580,,,,,,225126,,,65977,89633,,,,639735,365155,2419721,220521,77439,26271,183725,291353,341947,,22547,312636,72810,,,,201876,734834,,27813,74009,28602,105093,,296869,,,32899,2997856,382065,92413,34865,,,,63275,198169,82810,,,137483,142392,,57374,,,,,,,,,,,94845,110884,,1156119,742013,987006,312347,,,,,129837,353999,77043,,96264,78687,345423,55583,278537,47648,117145,575684,539950,119478,70293,46594,48761,407371,135400,203420,492148,220640,82504,70538,,,,,
2113,taurocholenate sulfate,Lipid,Secondary Bile Acid Metabolism,32807,LC/MS Neg,100001990,4750,279.61422,,,,,,1319993,1203257,1945251,1593652,1591328,1627185,1880711,2153376,917772,1689716,3169121,1581937,1408094,1541038,641351,1278186,1821188,1195306,408122,1414712,254715,853406,1465732,3241890,997784,539014,397791,1060862,380863,611634,2205710,838371,1233257,2362842,771445,2447437,606138,1184486,1651940,1575003,699179,1722474,674796,825693,1318140,3717654,814133,1121206,2154573,1536858,2632996,1510600,645368,924747,1216180,2046546,1363122,1283135,489820,699846,596804,985900,688020,1488748,1447309,997226,2353838,929275,1166705,150976,229975,504738,1004896,4117937,1314823,2317566,1698415,1931703,1536226,1461496,1195079,720468,810612,298562,480439,420361,710093,2512877,1480625,857167,1833853,831102,833609,912287,424901,595164,791390,571979,833002,892664,815174,574096,391443,1284793,868317,515865,1168261,588355,2226811,1111315,990168,922305,451261,1058410,632374,553033,675034,2077481,2716016,1926126,1574721,1437502,3543894,796673,1082253,582918,369465,696628,560470,623265,381739
2085,taurodeoxycholate,Lipid,Secondary Bile Acid Metabolism,12261,LC/MS Neg,1668,5257.4,498.28948,207737-97-1,2733768,2015539,C05463,HMDB00896,60236,,,203373,830123,1280398,1201893,2034571,784820,237120,451155,90087,,,215095,,348256,370950,47202,718144,346061,89008,43513,3093223,62104,47276,,4533,757839,303017,39369,48588,125490,1779213,78748,1431840,111936,1130957,884996,2638817,124196,119879,214704,227181,661250,1424438,,704506,231662,93671,177820,113092,155500,513336,2901326,228882,535793,855827,,395229,109551,631605,166883,124847,223695,1121325,265137,221133,107204,,61932,140745,305483,525357,133817,101886,46292,357188,1256915,48642,245697,65762,,16773,201513,204107,234826,473018,42585,,374218,257636,268245,204502,,1244672,1505146,655604,,,25587,,82477,359985,350928,135824,1175982,1172001,886629,353961,3584645,173769,489015,4489122,159194,24451,34774,406319,267352,1819836,784868,769256,2792489,77388,159852,405016,25598,669453,142266,45810,392048
2092,taurolithocholate 3-sulfate,Lipid,Secondary Bile Acid Metabolism,36850,LC/MS Neg,100001658,5026.7,280.62205,64936-83-0,440071,389078,C03642,HMDB02580,2323166,974233,1487497,3427461,2057964,2143118,2692202,3214245,1096582,2196640,5565114,190492,1170988,321360,586324,768791,1534919,2360318,1803777,2436184,2099262,105309,315255,3890094,677568,210072,48930,92325,1063423,329956,945281,685010,1220466,4212973,3755491,5652793,1728581,2359398,3214991,8882470,541108,1613194,219633,967987,437060,2866517,1761049,1760917,2244428,1779064,2383440,1380666,365878,1446381,3649943,3149716,784744,700287,,438809,758980,2541630,136581,773601,1512021,250783,5257988,630173,498906,,99800,60499,1787593,7505940,665805,3152187,756854,1585653,2276962,721030,1397761,1340570,247612,190179,1060956,497989,1585333,1067915,786987,429432,1611713,137922,813610,873435,,236123,577476,217264,417514,409281,338525,,136193,308780,866801,533497,1111029,520059,3234874,640001,1092774,413501,507225,1593494,397005,66750,95789,1099096,2822330,1329618,998074,343128,2347065,160801,1571267,547374,152388,1100241,510233,295930,338486
1202,tetradecanedioate,Lipid,"Fatty Acid, Dicarboxylate",35669,LC/MS Neg,100001613,4000,257.17583,821-38-5,13185,12630,,HMDB00872,,,330166,,,,,633861,,,,,,,,,,,,,,,,,,,331016,789733,,,,,,181110,,,,,,,,,,,691249,546513,1182967,447165,,,255583,,882368,1920522,,866675,465940,864296,,,280550,,,,,,,,,,,,557665,810105,,,,,,,,,,,,334179,839181,542838,349046,555342,248021,,,,228804,,,,,,,,,1028621,,,,,,,,,,,,,,,,,,,,,,,,519488,,,1103749
3308,theanine,Xenobiotics,Food Component/Plant,22206,LC/MS Pos Early,100000784,2180,175.10772,3081-61-6,439378,388498,C01047,HMDB34365,,134739,,137562,,,,94723,1378359,425244,,,,,,,,,,,,220825,181642,,,607301,99197,,,,,1082620,1098095,,,,,,,,,,,,,,,2331893,,,,,23815752,,,,,,,133902,,117289,576587,920805,248535,1275242,266727,691912,365328,271952,41863,73921,,,,,,,,,,114710,,299150,,,,,1431278,289496,,388765,,277147,,,,,,,,,,,232045,869615,115949,,222454,,1203133,3297976,711760,665957,,,,220860,7539996,,,,,,,269467,,,,,
2985,theobromine,Xenobiotics,Xanthine Metabolism,18392,LC/MS Pos Early,100000445,1600,181.07201,83-67-0,5429,5236,C07480,HMDB02825,73376472,8718187,4676128,19729182,5252928,6910594,10959999,6410495,24636390,35046556,41512612,51410184,8249826,27989236,36833752,5491086,22113042,11410500,29740572,2604693,4651188,14359198,42749256,41269292,35506312,9328338,6081731,23088554,5774639,781099,363079,41948360,7181934,5992300,4174226,6695307,23833972,17307546,2878099,1644923,13487346,11571791,62207616,84640848,77429728,45849700,76161184,65461736,110400952,8564519,10909394,10738211,11787076,295626,10197395,16381417,20164810,3832446,5479854,19064206,14177318,33212986,14608757,13829562,32152384,3340378,601010,10348454,118220080,13432106,7189482,7532867,84403160,52092236,2885246,95759464,32213818,57799968,81610888,39369460,21816430,61940572,18566976,16344551,8894722,17412830,40300664,6461153,33802364,30952956,32454360,24197972,19522790,13849479,11069006,136696976,20042712,4582988,1252404,22727332,1500781,43974340,120966224,89018936,8527142,17401622,12215913,3514773,7744546,7515380,10454250,14261931,19823182,10268163,2044784,1766320,15326037,4720727,35831144,6239626,13325751,2151896,34941776,14873824,35816712,8098357,11415019,8842821,62072076,6150652,8251464
2986,theophylline,Xenobiotics,Xanthine Metabolism,18394,LC/MS Pos Early,100000437,1870,181.07201,58-55-9,2153,2068,C07130,HMDB01889,9130159,1026441,2971296,8393314,523039,441126,836054,2381061,20067360,535313,28423830,4785921,2566467,2481088,3489566,,3176323,8048537,,,1419539,5054650,10262068,12855441,23381862,3905625,5773516,8130096,10610484,857060,,2343814,2443987,4184655,,,308260,235033,,450482,508950,2035067,6678031,5073765,13015999,673900,11888711,18092372,1372418,2478633,8474602,5419151,3885788,754796,7914710,2364760,3091260,2869667,2997805,5629155,10724223,12006292,6981113,4482284,6633783,2591334,531803,6129816,6319143,11585241,3414023,5072197,9644842,5025373,,6481798,20001468,536846,1773764,11331319,6983382,26290244,2176306,10188092,9540728,10759176,13532409,5875425,10984920,3431041,4669565,4671239,787244,2026637,4485494,5463484,15210950,2096083,639500,,604863,852396,4559530,10184112,3886445,2076936,2601958,2913418,1212012,443073,8316675,5595191,6785586,5235539,896914,2321789,3143597,4213889,8360051,393872,3080827,309541,1785795,8459644,9216950,2414579,4748090,5251952,4630296,2290038,2066149
263,thioproline,Amino Acid,Tryptophan Metabolism,53231,LC/MS Pos Early,100009232,1250,134.02703,34592-47-4,93176;6973609,84120,,,19307448,18992992,14514583,16463595,24724540,25756654,21114446,19358234,18747708,25670552,27472488,19774314,15620150,15905218,23546118,32725502,28795066,18706130,17964688,20963262,17727640,21091344,23209184,15624326,26075306,15683289,12408244,19138732,23871740,27797148,27190194,16395445,19058252,25595484,29472740,30521424,27262500,16933662,19194666,13848750,29219380,29124976,14608653,23641400,22299644,19698176,15506617,17445804,19405164,15655203,21298196,20278244,12852414,17001352,21603556,26788238,28450426,39592376,24443296,26679772,16523297,20338480,13511384,19827660,16139596,24581684,22852918,22054296,24942854,16908046,14036585,21677196,34383436,22082666,14346674,18975580,12001207,16175294,13547452,19309282,16966452,19756496,26754168,29067696,25457316,19633344,23616672,23588492,22055880,18455056,27113512,18001078,13435649,15118407,33514868,31251894,29914768,28840058,20352680,16366042,25170836,24572398,36028848,38284336,25600236,22008034,26565700,23204908,23467736,16609391,19342638,22545542,32280096,29715088,19413050,18985944,18221068,23287890,26797464,30352652,33204780,33104084,33941732,37513388,26860078,31010428,25253090,25945550,27021032,29744126,31815124
2849,threonate,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,27738,LC/MS Polar,100001022,2384,135.02989,70753-61-6,151152,133224,C01620,HMDB00943,287967232,379671136,356409248,292876832,349062976,230765472,336285440,583969536,150262720,139429232,167418144,280153280,248056640,350958208,177698448,304403904,467587616,114499776,412808576,301433568,348654464,261183872,227478912,41661216,182688416,384303104,745819072,636972352,619128512,179339440,221575616,292300864,281983904,439130240,391604704,484564960,533606720,324808192,348505696,401124672,245275632,422341088,303667840,411500512,126296992,215364208,259090800,368236288,468847136,443493632,358748192,465750144,361924896,237129744,236007968,364397312,190239904,113183400,413614048,393796352,246897152,571658624,287649824,239248240,267351920,418637376,430390688,382763712,390543136,363000480,288855552,340288896,68569152,398842656,258353184,423126080,277134080,373721792,363574880,387033824,388728704,276325664,216057024,191516608,253975136,330490432,370951968,351579968,468739776,339033696,461387808,427081856,420218272,284304800,309863136,368856736,337005312,269674240,308960768,312108352,351910976,371817664,184023024,154499984,471475456,411718720,490231424,471955264,292990912,325941248,157518992,372740512,300485824,357743200,249677872,322752288,336904384,568781824,364924544,225075984,190337488,181080096,152996128,190819840,512084864,341586144,396828704,320902048,477730464,454068896,338560896
14,threonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1284,LC/MS Pos Early,564,1514,120.06552,72-19-5,6288,6051,C00188,HMDB00167,308767232,362344224,339951200,312953600,252296864,291297824,303514592,312274624,195744112,300090496,280575264,509771136,283641728,288297856,203472256,219741728,247997776,443918400,335818720,221790368,256014448,468184256,296859264,395675200,642746176,339195488,410017728,243719008,246365200,499849536,212559440,275350944,571310784,286402400,231054128,291805536,259848432,417086624,355453600,484449344,335754688,359971904,363251680,318956288,418202208,459041024,410869728,341741376,305369472,447660128,271188800,326306496,378918368,363105824,339619776,303553248,324170176,304464352,266554992,345101824,316672032,395024608,277863104,352157856,416943744,375334624,434955872,295695520,275705568,216359104,313178880,352643136,481091680,315479680,260388096,450238144,266860688,291420576,488980992,326165728,381060960,357320928,329226176,267220144,332955488,284441120,269818048,418671072,314535616,421262752,381834336,355692928,362894880,352392896,393857248,363603520,324051712,323832160,289700320,309196768,248669840,338069504,483101152,381838016,468075648,410963904,331411392,353072704,439340384,345106656,526076960,375403904,549962304,517468544,246690240,273316608,261497248,345257408,401893056,477853664,542489600,376370240,473083712,336624576,361811328,234374016,260374992,363594720,364292128,439271008,255328832
3310,thymol sulfate,Xenobiotics,Food Component/Plant,36095,LC/MS Neg,100001757,4410,229.054,89-83-8,,10709958,C09908,HMDB01878,553030,16392079,21562592,27151898,624733,213032,3646752,178678,216220,1312944,41049,538488,90216,284283,27903628,1004633,21958824,3982151,,,430212,753153,130834,225462,51149,,909035,528645,556756,1025229,,530522,50406,966235,803798,,500522,37694444,32102572,2818792,130887,416654,796957,81984,1364875,371547,14114766,33482760,5010854,216734,178884,13108534,705611,9630390,3079764,280412,17499034,1625951,726336,5760522,395539,370466,3146988,1430373,865415,2529739,4116061,3703066,1661456,30664696,792647,25913818,3071761,503173,103792,988352,306720,2030983,1436624,1176973,61646,754883,714395,586018,315670,99668,1229136,2391129,422704,1291111,35481928,21208082,,1488568,5068310,5777570,3183568,2379282,12071630,10265229,919297,2563476,675935,3166117,1753574,3410004,403512,12761576,635154,348007,16131076,815072,1472199,807786,3642493,19039720,2190441,16118919,9062199,1730861,1091787,337319,350913,273689,2889328,292790,,276945,13037194,13265587,8708580
194,thyroxine,Amino Acid,Phenylalanine and Tyrosine Metabolism,2761,LC/MS Neg,1094,4808,775.67944,51-48-9,5819,5614,C01829,HMDB01918,278352,325006,280195,351331,475516,402335,363855,306395,257459,359923,276666,579253,456219,367086,492001,341688,372849,461786,331124,270066,287406,370138,369631,377343,360078,464411,483946,472457,431541,380667,369795,293934,383537,549594,539427,479395,330313,301715,334586,310092,337064,307231,290455,350882,491044,447852,350076,424257,694523,536207,493948,427682,329889,358906,404264,453021,395824,382935,336710,331475,375624,374647,914670,438013,690422,432363,361768,364402,387813,438651,401270,341353,317780,393516,515103,384418,454500,410927,424282,481009,479595,562844,550473,417362,475793,466854,442417,301475,255764,318235,347024,455866,491061,438099,395852,428893,435831,469826,301698,326319,406222,366971,245037,291794,497754,579654,569733,517674,402159,356017,534139,396942,433896,380795,762290,648399,389057,363277,368063,522539,544473,556703,512474,437978,440749,294732,338271,336511,264651,275066,310672
3632,ticlopidine,Xenobiotics,Drug,37032,LC/MS Pos Late,100001932,770,264.06083,53885-35-1,5472,5273,C07140,HMDB14353,,,,,,,,,,,,,,,,,,,,,,71796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,185315,,,,,,,,,,,,,,,,,,,,,,,,,,
302,tigloylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1598,LC/MS Pos Early,1161,1926,158.08117,35842-45-6,6441567,4945715,,HMDB00959,110552,203106,99488,125948,,472420,279418,888116,,182988,123383,,,,,287526,,232408,392108,195068,181853,256275,150528,131900,147997,120623,186380,253306,498150,146539,171797,151379,191820,,,124794,325982,,,,,,,155284,117813,271013,235990,325031,,240010,223802,,211666,,151931,150002,305070,160205,,161167,225732,,,,218620,,,119463,,,,122389,,134702,108847,,79143,190718,132738,147286,123405,,,,145240,161070,,195804,,298745,331238,,,60681,181970,160885,210712,212386,88548,,,,,132811,131941,119285,83051,,145362,,,143623,,215238,,,,371204,433641,,,,68400,163713,,,66544,96607,101464,133865,77577
301,tiglylcarnitine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35428,LC/MS Pos Early,100001597,2962,244.15434,64191-86-2,22833596,17216200,,HMDB02366,587590,621613,557196,441036,1299314,1054512,894914,1639458,458585,522953,909541,1185429,901387,745672,1400124,611202,1273458,977086,713248,679311,930075,659757,660004,522242,1032044,1318827,866297,878864,766433,910423,707006,574342,484061,790412,498600,1863909,1230094,599185,299181,309818,1292717,604277,409972,489745,736305,566653,459709,620146,923027,944776,371372,1128850,523500,900298,841584,622019,767434,644206,1199981,453896,591994,817059,900539,525145,768811,1884091,1042507,742009,668425,566239,718435,1041714,1184204,895964,560067,1077782,461484,475641,558306,1790322,1041151,1418698,919789,794679,516618,891071,637896,1799702,1561261,1924029,1666848,654554,698277,466179,1565736,1043755,1754644,1253988,1325481,878944,887304,1203500,1667118,1700316,1135915,927488,1005951,995820,740372,661370,897170,1281036,1097315,1173505,1161534,1364974,939824,2193034,1380748,966487,1234959,838283,909070,1370258,1120515,1347124,987081,1589010,1214748,1045347,1107326
3633,topiramate,Xenobiotics,Drug,2772,LC/MS Pos Early,1388,3004,357.13262,97240-79-4,5284627,4447672,C07502,HMDB05034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,210319472,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1528465,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
382,trans-4-hydroxyproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,32306,LC/MS Pos Early,1001,1064,132.06552,51-35-4,5810,5605,C01157,HMDB00725,52764232,73593344,77590152,57106852,44034260,46764884,79621912,78098376,27148000,39974976,59390552,39497636,48044192,62001724,86508456,49605784,50677700,34832956,39426412,96737232,47966324,41724656,42714264,45240920,44450864,42473104,58035940,45579732,42576800,121487480,26690818,56571168,103511768,28666878,40120116,102332496,53215592,199435888,78145824,74951656,38504320,53491328,58417856,81615616,45063644,42808468,51869824,33798272,47462488,61828580,47178244,39300076,85176680,47129168,47426848,67728232,60931024,37088204,44174336,53478196,62190728,112448480,50610496,51308472,69828832,70882592,43192268,49774520,41226664,47704636,71545080,74902728,56973704,38527892,71657360,58996640,40276672,34934936,59743112,57059200,46404044,81329504,59053432,74657768,38533384,47725312,39956440,79615824,63057996,66652696,60803840,98223616,59921864,59127900,92707800,86389424,43921912,50049864,99354560,91157600,94274928,70402512,73792160,73588968,92222536,43842664,45912620,36055948,60117652,60120752,64961772,74259984,128641672,121024704,104457856,51754016,78619248,58746096,81531728,40923176,50575624,39032968,29096810,63697172,76034096,39920892,42142932,51939716,95826536,89428504,46295228
66,trans-urocanate,Amino Acid,Histidine Metabolism,607,LC/MS Pos Early,537,2285,139.05021,104-98-3,736715,643824,C00785,HMDB00301,5534856,3922699,3667187,3920965,4013063,3938667,3796223,1763917,4801477,3203475,4479704,3872746,4232318,5516559,4317454,3545481,5000040,3247196,2662098,1151743,4170965,3836104,3839790,2568452,5657751,3794732,2133229,2942908,1362660,7635688,3872278,6756108,3814804,3865741,3665042,3038821,2791112,7890426,2674105,3520174,7236758,2722997,3751226,2752519,1704992,1945304,2418411,2829611,9222384,3089683,5165574,4140929,3252245,2614325,3978570,3047834,4573826,4141916,6176162,5487783,5085944,4998202,10152524,8687708,7298771,1497668,2654126,3915570,3756778,5649678,4026145,7560394,6512604,2571806,2589235,3178901,3326763,2054249,2084008,2956274,4127340,4959058,4815702,7070506,4909123,8416123,11012220,2505777,2979683,4762721,2166899,3963756,2498052,2085079,2465020,3998818,3547577,4151920,5202452,15977495,5139937,6110516,5798878,4365732,5361628,4520760,6771500,4849514,2508845,3334080,7879389,6974582,5456456,5618458,2423435,3482475,4291520,4823935,3695013,7449678,6255727,4787538,5648684,3579043,2132130,2375794,2753294,2247788,3116818,3724842,2314469
1084,tricosenoate (23:1),Lipid,Long Chain Fatty Acid,53255,LC/MS Neg,100009068,6400,351.32685,,543855,473411,,,133593,,149200,187799,169049,173415,340857,262637,,124243,186539,236444,145296,166377,697891,,159337,,381012,383911,306001,113001,,153359,149067,229612,181594,160906,143418,183851,155307,381876,513520,224729,175518,291181,344950,450102,164810,203707,470322,319756,239809,432385,268084,141967,159197,,807560,467288,151263,274883,473072,452507,212695,252764,324572,209540,100070,165429,254920,347527,568736,128145,141997,579712,,150953,485503,287057,335480,155343,553757,116096,225615,151605,311241,463664,580884,383008,473096,523436,488133,634913,197718,696256,374992,,242393,581941,273096,289381,275558,195761,813331,298342,321238,301356,,252788,333201,,311892,69277,412049,436905,469960,235504,376256,244308,,,304467,713922,330232,340432,402855,157542,264261,521176,155098,310177,,505329,190296,258395,429816,189714,405789,135788,661403
2830,trigonelline (N'-methylnicotinate),Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,32401,LC/MS Pos Early,100001092,1388,138.05496,535-83-1,5570,5369,C01004,HMDB00875,123942808,775193,11765735,6476325,3004130,525893,6751029,11833449,21108700,1261075,37572284,43792732,19161450,22531048,10215251,5478038,7066823,12073488,4278195,6030131,10102317,8206111,11045317,37174120,44735632,23342908,24422960,73907168,113204736,828148,15354223,11745944,10956609,7679648,10215348,1774784,2479753,2390273,4275680,9430821,5112769,8726199,3798939,4682962,7944945,11182298,44761312,38575844,1293323,3077229,19266426,7086017,5204674,1282116,26360146,23278490,36232224,33929764,21131876,28872708,136317440,81690552,10129908,16606673,36935692,4229227,3182641,3204186,5600730,11907746,10802418,13577252,70522728,35134648,31555862,116544120,10580433,5745134,19146616,62400672,54968268,170544608,97561208,7152683,51999304,94854960,49633208,29150620,14727972,13831992,36254552,11295310,10092733,4997028,20044252,22810816,29613570,29453976,7396151,13984846,6652009,5185273,14503153,12827951,13959127,18993576,39575940,25467876,3955212,4684100,21722452,28405870,25081924,121432304,959414,2748492,710548,30410184,24709672,115615384,132708960,7133784,2918163,8062462,47098668,5818733,14478894,36704928,57726984,56874256,11339612
1504,trimethylamine N-oxide,Lipid,Phospholipid Metabolism,40406,LC/MS Pos Early,100003397,2100,76.07569,1184-78-7,1145,1113,C01104,HMDB00925,17938056,54065040,29979006,18996984,32794860,61707320,79436608,73981800,6417177,36540180,26998264,8044690,27805742,12846350,50126272,31552948,35398560,13860625,17843540,35261140,33353604,18242980,25046606,46146672,31711548,31533356,85894104,35235920,50512100,16370672,14516953,27966862,22283166,47783728,74633696,42048344,34339120,16702778,28791094,29735342,5808886,35680088,49166112,17516506,37886740,29446336,24238308,22441076,38704716,17043132,12417081,12039612,55813076,24310856,20617380,29930476,37964256,27564248,23464124,35975204,25053060,29503700,20248906,35147904,66149304,6817045,21669844,19691436,22116084,13277860,9505353,12561563,26656316,32147718,20598080,25397980,19926658,16199231,45055532,23197640,18203760,14773777,21381394,52583816,24576002,36968288,37226812,48593944,23017346,21985206,140636304,11777834,12532844,13354849,33618232,25023720,54474284,19667212,19384434,31143356,25642530,47375904,65491024,40628848,25608510,18668640,22690258,19617800,29470180,13910130,18835462,29893362,29366572,33025768,11605901,7195656,11954112,33620964,19671720,30861232,33337448,18884344,51832392,26959682,21489912,62353220,13437536,15308392,44119528,70917480,38591460
217,tryptophan,Amino Acid,Tryptophan Metabolism,54,LC/MS Pos Early,565,2986,205.09716,73-22-3,6305,6066,C00078,HMDB00929,295518944,233856000,304919840,344038432,333498592,248578688,332754304,277394400,311737024,329897664,360884352,332117120,293839456,329213056,316349248,328363904,368751104,276020800,198392080,210265120,275248640,211288176,224228080,269027104,223259136,268738880,243685024,304048096,283591040,274597952,281627936,312720416,312016480,323505984,248607280,363018400,331983520,313244032,288156864,297219264,344739360,311534016,352958464,355757312,342932608,274030656,246139808,327306464,346680672,289417792,289644096,356887744,254237776,296810816,405248672,300398016,334295584,401599360,374317952,246835216,295500320,324045728,292652512,332538080,322744032,529220192,302280672,376938720,387547968,272978560,300474400,321209152,286745888,295392992,272580256,280361696,292793216,261745712,302024864,345226464,323289984,376587264,268475744,337233216,329931744,367203552,316829952,408681312,318259968,369474432,343518432,321833568,339405216,293344576,339230720,333654944,373231968,350733216,350625344,361208832,402926336,390938240,294057824,351209184,439570592,365489920,328603200,357243616,331329056,257819296,343897440,288974720,340707456,370498016,404685632,378102624,365342496,288375744,349466784,307940672,277107232,306620000,339678400,451379008,373159776,357086720,366406848,342929568,354557632,340380192,200559344
251,tryptophan betaine ,Amino Acid,Tryptophan Metabolism,37097,LC/MS Pos Early,100001743,2673,247.14411,20671-76-5,442106,390633,C09213,HMDB61115,57732932,33169660,70404424,14706389,20636400,7233398,18115900,43664228,7249180,14523123,14835633,43035488,26576224,51364452,3488881,231299,35761880,71510104,26190816,23130188,85975520,12770800,1978810,42559272,21802972,68951136,77220984,49052748,58388800,35462712,32753610,65395248,46275432,57833380,16386557,64088608,50098064,8415455,5268269,40162012,3072492,6253724,26991178,31770104,9598060,6166315,268102480,128324880,7618259,2878916,90127400,15943032,54845560,58427772,27759000,12172499,19537756,2715855,12353294,10999262,17973188,20676730,4958598,17073568,21593008,33243056,40081860,204426176,26452932,7790508,108780352,26886006,26578172,7587318,15733963,35386364,17989912,8659940,14935676,2118217,40720428,31661520,44480188,34782044,29108206,43448120,53111052,58736632,89651144,11576281,19336524,1850186,20408638,5743000,2496762,9658841,8441797,24360898,13181578,43010952,25147998,28520612,129772856,81413072,288646304,239599840,278819680,166541680,6943695,4071238,12432137,18280926,11952829,2538742,5075271,1967260,6876759,18927220,48545788,6154595,30639724,60337140,70700016,15545568,13567274,2553630,11286770,1463726,77746352,19498604,35321876
202,tyramine O-sulfate,Amino Acid,Phenylalanine and Tyrosine Metabolism,48408,LC/MS Neg,100006092,1565,216.0336,30223-92-8,153005,134849,,HMDB06409,66045,577829,328406,39066,168539,927459,1256347,1881800,39308,144561,208602,85310,86660,272857,195320,254957,176644,347570,323809,277634,749425,28405,580998,257701,328223,33789,2105258,105385,137872,624242,410607,1179831,580262,53436,69799,314045,790884,30134,56925,271826,231893,1059559,850061,143582,49710,58780,122505,201453,19472,90654,187314,49348,61163,,72762,399648,645221,1168567,240318,528397,153363,358363,1053036,1275913,3096191,590931,211721,1069271,61964,,44325,18875,127272,209346,1636766,46277,377107,814786,721970,86574,120739,124417,406687,32833,58990,28874,124449,436174,63244,85077,112511,,483441,578136,110855,107689,48636,135640,117420,58850,63429,84703,28478,29838,134910,70500,59693,108271,723801,504043,28423,63143,42071,36928,189950,53775,105430,428392,74564,80257,334338,73630,57260,77294,85957,76253,73248,235836,55114,200650,522525
123,tyrosine,Amino Acid,Phenylalanine and Tyrosine Metabolism,1299,LC/MS Pos Early,815,2430,182.08117,60-18-4,6057,5833,C00082,HMDB00158,274569600,188799808,271680800,234905120,170905856,146231488,203097584,158774096,191058592,207839904,218747472,218444288,192642592,177181008,175675808,198868176,191811984,242187296,137646416,119287288,194057200,284199168,196843024,246861088,375198112,169554352,173578816,172915888,149140560,319632064,253375360,258231056,258959360,241033280,161267840,196523200,194747936,183166160,175085200,157861536,225817232,171742224,202478880,199687072,286014272,213926560,187021984,273894176,206625920,204607552,208948160,200306144,191082800,225502560,368298432,277816256,288500832,231686816,215900064,140720896,153013152,176377088,196142880,261381760,217428640,543146112,226577904,251511232,230087056,174694800,182955152,236188352,186238512,201341888,202373296,172857424,197295904,201135184,250966176,203471824,185043504,200779280,139959936,228451248,218240576,225624800,241730272,235322864,174428640,207785072,192146160,239574848,245390832,228988752,316460800,402114176,420739488,413849056,229932480,187165776,196382416,253053760,238839024,258544848,298606016,251163040,204353568,247902912,256799344,219960576,255104544,228166496,265235040,276127136,265508976,320090016,230952032,217521456,206970592,254480560,295918272,286731872,276997728,282950432,284111488,237474144,215342944,279307712,244329600,238385344,209749392
3353,umbelliferone sulfate,Xenobiotics,Food Component/Plant,48674,LC/MS Neg,100006282,2442.8,240.98123,69526-88-1,129659,114800,,,161247,,1731531,189585,,,111528,69243,,143347,,,,,1471332,,266811,347108,76476,141615,,271454,132880,,,28402,,,46954,96131,139044,20407,,,,,66488,684753,575018,81615,36421,,36732,338970,,,,,,,,28734,190606,,15355,,,84760,51624,95663,118678,75748,17724,84513,,25976,18893,,19299,92041,24303,40296,47447,65238,,59155,,,,29993,21775,89180,,,,,,45004,72449,71076,131615,73548,99234,1524184,225844,549920,48758,210325,4080971,148785,222281,277517,,,,,,,552475,56195,,198006,49076,86884,36631,,,80089,,19020,452976,54282,149404,222580,156978,28213,,14145,120462,29318,84779
1199,undecanedioate,Lipid,"Fatty Acid, Dicarboxylate",42395,LC/MS Neg,100001617,2440,215.12888,1852-04-6,15816,15037,,HMDB00888,49428,48329,89890,377443,57434,65115,81131,93663,,33393,,73828,,41883,40568,53489,,99138,66685,93503,67998,67341,,,38679,59623,,72027,41990,,77005,50707,75886,58715,,53928,47477,,48312,41572,59390,45705,43560,52181,31698,74955,82315,49624,112425,53485,39031,,55738,36113,54087,68409,54218,56898,,58109,55403,66599,,76848,287421,,63270,61393,,45568,,,76468,93872,,28194,,64554,,101913,71048,,55295,,33944,63376,53822,63423,76672,56273,66748,,36060,,67314,71272,,89891,,69602,,,32535,50259,51470,45041,45295,48098,58666,55062,,55280,53477,,76954,80875,,63549,70405,57818,,65138,44670,58883,45870,76111,69996,57133,28265,,80368
2760,uracil,Nucleotide,"Pyrimidine Metabolism, Uracil containing",605,LC/MS Polar,825,1089.7,111.02,66-22-8,1174,1141,C00106,HMDB00300,390999,,439377,453356,484299,275813,,418894,,261004,344588,375213,246593,324938,326869,291276,484518,190811,274572,406136,304730,329153,,358757,286635,532970,355374,368494,335905,478514,368573,393203,310660,354005,240902,293944,417314,474078,223460,406026,347843,206092,,,423466,463522,381159,438833,337644,451726,374309,606704,332499,458133,382836,146649,287013,424428,765198,360226,170605,343555,537561,338520,364864,378012,298428,408143,403050,413097,474456,543933,385696,270721,362489,300001,502935,225380,387126,345073,352830,337295,431214,375989,238682,389620,197033,434859,414461,522342,485925,395086,276189,366913,430548,438150,417319,382977,528166,636867,534597,533828,374158,361471,467816,230895,387918,651906,264385,466139,232278,400725,427868,520476,616706,536253,398608,434939,270728,418359,462142,789846,605338,493077,468443,402766,411912,423214,480325,416275,354995
2680,urate,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1604,LC/MS Neg,1134,757.1,167.02106,69-93-2;120K5305,1175,,C00366,HMDB00289,72407152,77638936,66446040,66465332,107282576,101706448,108215296,108300992,72399096,93572240,86151312,88383768,46423900,65405796,87690832,78785400,94865752,113220672,129438936,104709856,101742272,92561760,92304200,81997160,88543960,82670928,51886892,59023440,66875256,89904088,124832776,85647568,83860296,95533768,76325200,78389424,92056856,66543080,64673516,58702096,82055880,91841744,99669144,92039184,69906512,124009640,59766300,55150564,104730168,84756648,60718588,70964896,63316108,67746984,78367336,73997888,79497072,62660816,135710848,122506528,104343048,98651600,87193304,68955848,79660616,105257000,98350240,86081720,85552224,51483200,49461560,55057632,97680600,92323920,62658088,105393456,67038096,53992748,52578924,78793664,75248496,82793896,68390904,79614496,71072336,73397080,83713792,103825080,97627448,97925920,108253648,85987464,80417216,78291344,121962264,110502224,116881880,108223168,119923656,89182496,94001600,94145416,82804312,77282416,99836872,106121712,94261976,106067528,125109720,94729984,87498216,100271368,82689440,94128560,148172608,150275936,117401960,135700528,115150512,69137688,72527696,80413872,72847088,74593256,96181856,96873904,124983808,101941144,81051664,75333688,49558856
361,urea,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1670,LC/MS Pos Early,533,700,121.07201,57-13-6,1176,1143,C00086,HMDB00294,184339296,154486416,198431456,161404848,306448384,228418544,282330752,297844384,74986656,106175352,168729888,129480288,143966848,205454224,281606208,140733280,248264176,199971632,109920904,225979184,240586368,124638784,101978016,99357072,237124800,196747856,183780112,185251104,159227760,152177072,131885664,150134400,105999712,120974912,146032464,314787456,225285744,170944208,176572608,165858000,171052400,152868688,117822048,97730248,137748480,138198416,127020440,165568096,167827568,131977496,117439224,157551088,88564416,114440936,107025200,77069456,146595680,179984704,226304336,88754552,154899248,180219472,149170288,147640800,263713312,215008720,104630264,205348528,158862896,98545136,124996904,228403232,160557024,208232928,180790944,180595168,129933184,101151144,159264816,261958912,254288800,262926592,178557424,124032160,69689152,143003312,128647256,286898624,269486816,254734800,287632800,202281488,255516352,163220432,225700032,195388576,237350304,197749248,192983888,149952624,163141472,202687568,281760480,235748128,181188048,143839520,189073392,195556000,206969424,132463032,130333360,261736864,212056608,166283984,141141056,188005968,166237264,344473824,217085344,178930608,261303968,215483024,250308944,202726000,260427840,137827040,183358528,177768192,304189344,231758576,266023152
2759,uridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",606,LC/MS Neg,535,1457.6,243.06226,58-96-8,6029,5807,C00299,HMDB00296,17918814,10105766,14731639,14101068,16308744,12645981,16995248,16885008,15683600,12940904,15481236,13610269,12114226,14907352,15979589,16156760,21156176,14064570,11260220,12275919,11008847,17391496,12541671,16356978,23435910,14333909,10468590,10644617,11804029,19288000,12625349,14066475,13775337,20185052,13919427,18868124,15289079,15206693,10064381,11436211,14751118,8061791,10231847,9440473,15521033,12939908,13610945,17899234,18815950,14828488,16035162,30276714,11354339,10960629,19487396,12495456,18501612,19073686,22338176,11485066,14230496,13666454,18675082,15089906,15099380,10564929,11461803,15360286,12303698,17451908,14579449,18488232,12095647,17758582,13202127,14271500,15459643,10191999,12204165,21126202,20733460,20772242,15960582,15278022,16758357,17625562,18858724,16725892,17472372,18598166,23774698,16164940,12764968,15717000,17171868,20855594,18365356,19523816,16502763,16607730,17151508,20158964,17295088,12459157,19376590,15288760,18729732,22474452,16093180,16335193,15349685,16172581,15990421,14163984,17096040,22391488,21974002,13799074,15072815,19839648,19089552,25539632,22653396,17192978,16045351,15864277,19476436,15835169,16595186,16080854,16251809
2094,ursodeoxycholate,Lipid,Secondary Bile Acid Metabolism,1605,LC/MS Neg,1135,5055,391.28538,128-13-2,31401,29131,C07880,HMDB00946,55443,38715,68291,56078,365003,193309,21444,156511,104006,244351,99058,227731,938904,70622,277290,,,86946,4134602,159005,691477,827101,456377,5781,239657,215149,5845133,,111384,74165,,15974,,35350,269425,514176,134305,,39405,34965,487994,986614,1313033,159928,175317,86367,128750,176034,394466,22400,99205,39034,52775,2084599,77431,135804,53187,,357448,219769,144533,109135,194854,237954,51875,679665,47723,436636,72069,907965,282346,455958,169328,238468,45616,108865,118989,44379,176136,60403,593217,1231463,,206843,95951,432272,839624,369285,196936,1055895,111973,140115,104122,69272,2951039,2732533,1336682,2382935,,,28184,138908,1100177,680834,295525,153591,251238,100367,90476,134701,69449,,240819,330091,446562,136983,320360,42105,35039,374828,376751,630126,332605,285590,117328,133575,148503,297043,255067,146607,399285
307,valine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1649,LC/MS Pos Early,566,2479,118.08626,72-18-4,6287,6050,C00183,HMDB00883,835639808,711259968,887616064,793337280,1189208832,874660864,953858816,1162912640,658238848,741692224,897884864,912556544,784812800,779493248,990811840,755965376,930614720,822401600,784441792,738887232,814082112,1289258240,837620736,985550400,1423563008,947905600,721420928,815261888,786804416,1293645184,774713344,794177600,765282240,951301312,807048896,977878016,1018918528,986615616,674505280,737376000,1276333696,795097920,940049792,793327680,1243734528,1272071296,715414976,790866880,1381495040,1204677888,825227712,1215132032,828489344,918183616,1113075072,753020032,1014454592,1137173632,1441260800,756656000,981283648,1191805696,1011003776,857929024,988076800,1551376000,859599552,1109312896,868994112,947764864,934201408,1132343552,978296192,903868288,977540160,820269888,793399424,893239872,879730304,1189332736,1139788160,977761344,1136116096,1159013504,981433728,1131799296,933844160,1370266112,1295242368,1450593664,1515763968,1030975168,907702464,1006104576,1342169088,1130366976,1293558272,1181276544,967815360,899384960,967139136,1112767488,1513306624,1246073984,1562977792,1256909952,1272564352,1348562816,929570560,696682112,1062118976,1098917760,1326921984,1272909312,1320148736,1500645504,1344103680,1679025024,1422659840,1073730752,1167339520,1205131520,1163417984,1455283968,1247270528,1213929600,1278342528,1394990208,1152409984,1200920576,1119140224
3667,valsartan,Xenobiotics,Drug,48566,LC/MS Neg,100006232,4228,434.21976,137862-53-4,5650,5448,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7916448,,,,,,,,,,,,,,40452520,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,22635008,,,,,,15564765,13438881,,,,,,
772,valylglycine,Peptide,Dipeptide,40475,LC/MS Neg,100003641,1506,173.09316,686-43-1,136487,120256,,HMDB29127,,78960,201719,120550,46546,41414,395322,230065,,,61559,,,,57983,144357,234216,,70276,91232,109691,,,157991,64713,,,122328,,70833,,302895,558204,129136,81214,289333,314519,43128,,117723,,,,96771,,,,102820,,92519,172740,65215,250135,340964,61838,155917,136513,72205,35572,,,178674,,100707,43711,58103,128035,135395,118927,25099,71853,98869,,,,85345,,,,,,,149069,,,65283,,,,67130,184982,,69209,,,60195,,,,,,34356,180135,,85997,40654,66283,,,159991,76174,131696,239857,113232,,,132748,,39066,100396,85639,171619,457361,,61996,,,,,,
775,valylleucine,Peptide,Dipeptide,39994,LC/MS Pos Early,100003210,3138,231.17032,22906-55-4,352039,312586,,HMDB29131,61515,88276,135700,160729,108405,73747,146646,94519,62376,91567,,,72120,68419,,,,95875,69376,82069,100161,,,53834,87259,53680,81140,82250,120830,90946,73647,147422,158663,103351,97152,142676,152661,,73663,126647,61614,,98824,,46313,64857,113901,100071,93537,110215,69289,126055,151349,108877,68561,71869,97763,93431,67942,85214,125100,70773,,73144,137914,100534,96177,123974,143878,115759,69670,131331,,102595,,,,,84734,68030,96716,65602,,49335,75237,111401,83057,,78587,94342,104394,46910,72717,,,,125540,122721,,88600,65362,86930,,54583,80204,111342,69390,90975,66187,60109,102223,69058,108720,,,71347,75118,172611,,,107449,70674,147746,,92991,,68371,115990,69966,106189,58469
154,vanillylmandelate (VMA),Amino Acid,Phenylalanine and Tyrosine Metabolism,1567,LC/MS Neg,1111,941,197.04555,55-10-7,1245,1207,C05584,HMDB00291,313526,287726,351209,344424,305884,265553,349033,292635,170579,182678,202776,188768,165536,154684,236107,353339,290990,660476,482856,649817,523353,148156,173813,226279,264367,187098,200018,184656,221179,145829,114509,167195,153602,234248,188114,251861,327313,175856,194461,177828,153115,169329,177371,215136,159394,192324,215115,226897,246349,206820,196636,219452,227264,249435,247206,277841,265252,260976,301207,280870,205828,192488,170173,216392,160004,275396,221559,223076,221879,219150,176079,200754,162200,227759,279816,177901,329278,310935,290261,278058,344177,338630,312403,272008,395660,437684,450225,348956,330207,297216,357914,221611,208566,200831,225122,292419,296923,370555,282456,297040,238741,287070,244140,267319,195276,165937,252813,176265,291053,228762,192407,267301,240704,253906,147402,183048,117437,276738,202513,257567,229968,260419,265027,342384,305029,216296,155312,232203,180655,180253,173256
3641,venlafaxine,Xenobiotics,Drug,38623,LC/MS Pos Late,100002807,848,278.21146,93413-69-5,5656,5454,C07187,HMDB05016,,,,,,,,,,,,,,,6838379,8907764,5376978,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
2673,xanthine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3147,LC/MS Polar,1004,2023,151.02615,69-89-6,1188,1151,C00385,HMDB00292,7836722,5711931,6542776,10500178,6644240,4863876,6348263,4740791,4530467,4782101,6153153,8572324,5855836,6074335,3946487,6367955,7824497,7502044,6175946,4509026,7176908,9562727,6835726,8663436,7465387,7738034,7857641,8035624,4401979,7854057,7593348,8435940,8716918,6340767,4876572,7975689,5976225,6024245,4602459,7000997,4682303,3757763,7716642,5615434,8439122,6714792,6157926,7523791,13891901,8544530,7333223,7330392,4047127,5582760,9584844,10131345,6338618,7639747,7463457,4584327,5069575,7473645,12044523,8659001,6745983,34557104,16517048,7314769,5745630,6106304,5672213,8099875,6114699,7194785,4745759,7078506,8261115,10227296,6199263,7328263,5654086,8273719,6072075,4977438,5717518,8239987,6600067,7834976,5129666,7069618,7464086,7886276,8407264,8584790,6040348,5979347,6215996,6106271,7180880,9585373,5767420,7109847,6436383,7900329,11015684,6288948,9225949,6707867,5433459,6133676,7481245,6452358,5836211,6891376,11551221,9747617,7910523,4091205,5991095,8587996,6239045,10516783,10424318,7868421,7448526,7955741,7000638,7817350,4334465,4049934,2889398
2675,xanthosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",15136,LC/MS Pos Early,100000299,1275,285.08296,146-80-5,64959,58484,C01762,HMDB00299,189341,162749,136153,232083,130786,170472,174236,92716,77106,112593,119622,53858,67846,,103353,283956,189384,171069,101034,91601,62990,174482,107164,117273,161183,,111246,102996,,151858,208498,100974,116617,108371,104039,110121,125079,102122,154396,148476,80850,,64168,73538,368580,447074,325184,242114,153729,101861,119446,133353,68472,108145,176197,102069,128465,113908,262175,190298,89956,111447,111282,151964,114533,238044,208983,88959,67011,114671,61848,133738,120492,146398,107421,80673,72380,52329,106877,,135253,160412,100086,98535,125792,109388,141917,218951,217105,208798,194003,105017,85810,64473,107694,85095,130753,214443,115814,92339,59212,146379,108762,99406,122376,157847,118859,,149931,154370,140797,187203,157336,209618,75517,138155,111191,201119,163410,90159,117842,146183,140865,114303,135164,108122,102925,167698,,148617,
234,xanthurenate,Amino Acid,Tryptophan Metabolism,15679,LC/MS Pos Early,100000015,2236,206.04479,59-007,5699,5497,C02470,HMDB00881,282321,,222075,228702,398164,172037,411965,393678,365254,138391,378497,188071,185926,295564,534062,101795,377287,324331,70085,,88579,280820,64960,161125,669996,250377,,93144,103541,367398,277771,243245,256570,284500,102665,333781,264309,140557,,62788,315409,,199222,96102,248732,272989,86551,305853,517850,104161,132629,313587,,317762,336231,,113931,247216,847624,,262586,445450,987307,388460,1162761,691752,114349,214277,148883,128882,133017,218098,423839,269420,220331,158736,177664,138380,225660,507178,426919,687395,170606,276829,165717,334649,270300,1032633,538682,865117,857441,220328,194431,147868,709412,713120,1026268,777135,327540,203466,454172,402456,653572,590612,874350,459671,454506,575863,405487,241864,456454,419185,670875,530820,670250,701772,604077,688393,556921,346674,624477,369526,612103,613334,448249,384157,367122,346494,360931,357569,150656
879,xylose,Carbohydrate,Pentose Metabolism,15581,LC/MS Polar,826,1727,195.05103,609-06-3,135191,85957,C00181,HMDB00098,287722,,,173891,148431,,,99327,,143097,,,,,,257777,161559,,,,293791,,,227341,286468,373545,156062,367252,495254,,162761,129656,,201210,122300,,220960,243639,,176126,236956,234532,216590,403517,,303233,251896,246155,,149701,211233,380159,156288,,288818,344054,232751,123412,,213421,,,379920,278262,342783,229763,1906069,132940,,267103,279824,,,371362,253470,,,,,,384916,,253571,284587,155514,,320190,291110,307325,171878,231408,139920,244107,,212260,,,207102,196290,272536,,285026,,,,,,319985,,,223104,297939,338959,,,258655,170558,371628,196136,,255300,,266814,175718,,158192,244234,,370308,,52198