,,,,,,,,,,,,SAMPLE NAME,UICH-00123,UICH-00124,UICH-00125,UICH-00126,UICH-00127,UICH-00128,UICH-00129,UICH-00130,UICH-00131,UICH-00132,UICH-00133,UICH-00134,UICH-00135,UICH-00136,UICH-00137,UICH-00138,UICH-00139,UICH-00140,UICH-00141,UICH-00142,UICH-00143,UICH-00144,UICH-00145,UICH-00146,UICH-00147,UICH-00148,UICH-00149,UICH-00150,UICH-00151,UICH-00152,UICH-00153,UICH-00154,UICH-00155,UICH-00156,UICH-00157,UICH-00158,UICH-00159,UICH-00160,UICH-00161,UICH-00162,UICH-00163,UICH-00164,UICH-00165
,,,,,,,,,,,,CLIENT IDENTIFIER,759,760,762,763,764,386,281,387,376,780,781,703,181,175,203,204,149,153,155,167,294,207,844,377,172,380,379,229,313,316,315,314,279,500,489,553,554,557,629,516,518,806,809
,,,,,,,,,,,,PARENT SAMPLE ID,5300820,5300821,5300822,5300823,5300824,5300825,5300826,5300827,5300828,5300829,5300830,5300831,5300832,5300833,5300834,5300835,5300836,5300837,5300838,5300839,5300840,5300841,5300842,5300843,5300844,5300845,5300846,5300847,5300848,5300849,5300850,5300851,5300852,5300853,5300854,5300855,5300856,5300857,5300858,5300859,5300860,5300861,5300862
,,,,,,,,,,,,DIET,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow,Chow
,,,,,,,,,,,,GENDER,F,F,M,M,F,M,M,M,M,F,F,F,M,M,M,M,F,M,M,M,F,F,M,M,M,M,M,M,F,F,F,F,F,M,M,M,M,M,F,F,F,F,F
,,,,,,,,,,,,GENOTYPE,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDR_loxP,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDRdIEC,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz
,,,,,,,,,,,,GROUP NAME,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR loxP  ,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta IEC,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz,VDR delta lyz
,,,,,,,,,,,,GROUP NAME2,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDR_loxP_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDRdIEC_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow,VDR delta lyz_Chow
,,,,,,,,,,,,GROUP NUMBER,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3
,,,,,,,,,,,,SAMPLE NUMBER,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
,,,,,,,,,,,,TREATMENT,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment,No treatment
PATHWAY SORTORDER,BIOCHEMICAL,SUPER PATHWAY,SUB PATHWAY,COMP ID,PLATFORM,CHEMICAL ID,RI,MASS,CAS,PUBCHEM,KEGG,                                      Group HMDB,VDR loxP Chow F,VDR loxP Chow F,VDR loxP Chow M,VDR loxP Chow M,VDR loxP Chow F,VDR loxP Chow M,VDR loxP Chow M,VDR loxP Chow M,VDR loxP Chow M,VDR loxP Chow F,VDR loxP Chow F,VDR loxP Chow F,VDR loxP Chow M,VDR loxP Chow M,VDR loxP Chow M,VDR loxP Chow M,VDRdIEC Chow F,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow F,VDRdIEC Chow F,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow M,VDRdIEC Chow F,VDRdIEC Chow F,VDRdIEC Chow F,VDRdIEC Chow F,VDRdIEC Chow F,VDR delta lyz Chow M,VDR delta lyz Chow M,VDR delta lyz Chow M,VDR delta lyz Chow M,VDR delta lyz Chow M,VDR delta lyz Chow F,VDR delta lyz Chow F,VDR delta lyz Chow F,VDR delta lyz Chow F,VDR delta lyz Chow F
1402,(12 or 13)-methylmyristate (a15:0 or i15:0),Lipid,"Fatty Acid, Branched",38293,LC/MS Neg,100002344,5499,241.2173,2485-71-4,151014,,,"52,121,688","41,529,192","70,257,888","60,356,436","42,690,684","84,367,040","131,945,576","126,353,168","43,080,088","127,758,592","60,177,132","55,928,844","71,187,632","62,699,460","127,894,016","87,043,152","38,596,804","20,797,780","43,283,768","21,876,942","144,543,728","84,479,160","279,125,056","116,976,232","149,930,432","34,269,848","39,733,076","115,081,896","214,831,008","100,611,608","175,234,416","178,724,208","59,015,512","38,422,392","53,849,700","62,522,788","49,128,360","85,815,712","87,872,408","69,670,088","66,461,928","108,192,112","126,230,240"
1409,(16 or 17)-methylstearate (a19:0 or i19:0),Lipid,"Fatty Acid, Branched",38296,LC/MS Neg,100002356,5993,297.2799,2724-59-6,3083779,,HMDB37397,"302,401","305,232","785,215","734,751","383,196","495,862","805,292","485,985","624,568","576,203","464,205","616,160","587,393","521,996","1,513,413","885,726","573,360","254,663","462,711","387,316","343,206","912,945","1,517,826","1,083,878","862,282","319,289","332,883","433,466","906,730","873,560","802,254","1,076,383","825,317","360,182","342,334","505,493","404,404","947,763","722,650","622,395","599,989","662,868","855,081"
3766,(3'-5')-adenylyladenosine*,Nucleotide,Dinucleotide,62396,LC/MS Neg,100020723,2173,595.14199,,94231,,,"208,207","208,973","163,619","151,561","216,328","250,897","253,195","212,340","113,365","138,897","116,699","226,448","109,561","116,271","119,067","126,486","101,550","146,549","62,356","181,399","267,735","184,980","45,619","101,705","46,080","212,317","158,771","259,998","77,737","144,587","270,114","28,487","155,496","156,093","237,969","216,009","148,407","127,248","224,456","114,496","143,057","68,481","23,496"
3763,(3'-5')-adenylylcytidine,Nucleotide,Dinucleotide,52753,LC/MS Neg,100009062,1920,571.13076,4833-63-0,10875494,,,"101,903","86,064","65,349","63,691","97,687","94,812","124,086","89,246","38,369","57,534","46,234","119,228","34,370","28,814","58,046","44,079","44,202","53,784",,"75,729","87,651","74,930","29,244","39,297","25,449","78,404","60,844","126,101","19,021","51,746","108,103",,"69,205","61,153","90,118","69,157","44,815","50,051","89,101","49,820","55,609","28,730",
3764,(3'-5')-adenylylguanosine*,Nucleotide,Dinucleotide,62760,LC/MS Neg,100020724,1980,611.13691,,444337,,,"169,221","111,626","91,308","84,658","184,622","183,904","220,186","101,615",,"76,092",,"22,699",,,"50,785","93,971","105,450",,,"127,276","137,655","98,016",,"52,044",,"162,878","115,862","166,946",,"72,958","187,970",,"107,568","137,664","200,778","184,256","45,425","76,510","113,155","66,780","104,581",,
3765,(3'-5')-adenylyluridine,Nucleotide,Dinucleotide,52740,LC/MS Neg,100009060,2002,572.11478,3051-84-1,112074,,,"212,026","163,560","140,497","137,093","232,243","139,105","172,754","223,241","63,097","90,600","60,610","377,935","54,397","58,507","63,042","85,956","87,997","174,063","44,960","145,697","194,297","112,260","136,637","94,621","55,133","153,146","86,112","242,471","42,176","156,886","170,847","20,663","98,911","144,985","173,683","141,042","67,970","102,072","158,143","96,887","93,254","83,225","45,586"
3768,(3'-5')-cytidylylcytidine*,Nucleotide,Dinucleotide,62397,LC/MS Neg,100020727,1472,547.11953,,94237,,,"73,197","73,468","42,902","33,183","68,140","48,644","53,365","44,315","21,657",,,"135,628",,,,,"29,674","119,207","62,474","57,435","37,891","23,417","23,598","20,172",,"41,916",,"74,321",,,"37,562",,,"42,130","33,683","23,413",,"26,216","27,779","16,862","23,111","24,561",
3770,(3'-5')-cytidylyluridine*,Nucleotide,Dinucleotide,62399,LC/MS Neg,100020728,1522,548.10356,,,,,"59,604","46,792","29,317","24,883","51,817","33,833","46,703","68,292",,,,"213,437",,,,,"34,348","91,709","84,791","62,827","42,706","25,316","49,494","23,276",,"38,534",,"94,496","14,055","27,793","34,834","28,841",,"35,368","38,750","25,433",,,"30,651","18,020",,"61,638","88,678"
3771,(3'-5')-guanylyladenosine*,Nucleotide,Dinucleotide,62761,LC/MS Neg,100020725,1950,611.13691,,,,,"77,623","46,389","33,069","33,434","73,111","65,150","56,510","26,767",,"15,475",,,,,"20,299","23,270","26,459",,,"46,772","24,865","33,389",,,,"44,326","39,746","36,802",,,"35,494",,"34,968","39,195","48,192","39,126","25,899",,"40,431","22,850","29,250",,
3772,(3'-5')-guanylylcytidine,Nucleotide,Dinucleotide,52746,LC/MS Neg,100009064,1670,587.12567,4785-04-0,107595,,,"104,129","67,009","43,804","39,820","70,042","70,459","86,501",,,,,"34,133",,,,,,,,"61,273",,"32,692",,"31,159",,,"35,891","62,044",,,"48,314",,,,"47,426","30,036",,,,,,,
3773,(3'-5')-guanylyluridine,Nucleotide,Dinucleotide,52743,LC/MS Neg,100009056,1772,588.10969,7/3/85,,,,"74,367","34,632","27,246","24,325","48,387","36,320","46,909","30,576",,,,"25,757",,,,,"15,912",,,"41,732",,"19,090","14,880","20,007",,"29,153",,"42,064",,,"24,970",,"14,765","32,408","30,850","31,078",,,"19,460","22,232","15,086",,
3774,(3'-5')-uridylylcytidine*,Nucleotide,Dinucleotide,62398,LC/MS Neg,100020729,1591,548.10356,,,,,"45,261","48,227","28,644","22,798","54,352","31,900","32,307","43,213",,,,"97,653",,,,,"15,417","83,567","62,327","36,076","39,880","25,286","22,709",,,"27,785",,"66,799",,"16,494","28,670",,,"25,050","29,863","16,464",,"20,718","29,544",,"23,181","24,514",
3776,(3'-5')-uridylyluridine,Nucleotide,Dinucleotide,52741,LC/MS Neg,100009058,1688,549.08756,2415-43-2,102258,,,"72,017","85,263","55,388",,"69,735",,,"69,086",,,,"248,318",,,,,,"152,585","122,590","59,820","48,010","35,850","66,705","28,410",,"31,165",,"126,127",,"34,234","40,976","26,829",,,"38,200",,,,,,,"71,866","111,894"
1564,(R)-3-hydroxybutyrylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),43264,LC/MS Pos Early,100003926,2400,248.14925,,53481617,,HMDB13127,"447,769","445,387","372,146","318,244","143,308","344,254","439,394","389,258","555,996","277,820","200,449","445,596","175,665",,"580,402","268,599","430,164","221,930","341,865","283,859","407,013","415,054","412,335","343,865","488,945","269,327","411,548",,"462,683","352,742","513,260","417,113","324,826","374,378","430,384","212,133","692,839","364,872","353,763","270,229","314,348",,"558,044"
1565,(S)-3-hydroxybutyrylcarnitine,Lipid,Fatty Acid Metabolism(Acyl Carnitine),52984,LC/MS Pos Early,100009271,2340,248.14925,,,,HMDB13127,"72,725","102,021","76,136","81,147",,,"278,870","341,061","263,256",,"177,315",,,"111,244","198,264","171,598","108,585","82,514","124,544","106,144","173,748","269,040","65,201","364,458",,"96,968","153,291",,"282,697","210,341","287,105","318,376","135,874","176,145","186,481","85,020",,"183,129","187,726","244,992","228,466","146,168","262,240"
2454,1-(1-enyl-oleoyl)-GPE (P-18:1)*,Lipid,Lysoplasmalogen,44621,LC/MS Pos Late,100005372,1566,464.3136,,,,,"272,894","323,119","1,064,171","736,977","770,491","1,153,072","1,708,000","491,086","493,544","716,479","682,043","267,431","529,626","585,796","597,342","476,032","495,388","276,535","329,297","576,941","503,589","531,289","622,681","567,126","588,653","430,660","770,448","624,032","1,260,877","542,779","1,455,227","175,327","545,918","722,403","643,639","593,805","332,780","467,391","1,516,414","508,650","619,133","413,331","143,467"
2431,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*,Lipid,Plasmalogen,52689,LC/MS Pos Late,100009014,2154,766.57452,,,,HMDB11220,"145,908","296,108","518,633","380,814","380,808","422,456","828,055","268,395","226,894","303,569","202,487","197,431","226,661","91,931","148,068","167,919","233,434","674,199","718,019","299,918","345,729","146,068","267,563","96,209","153,822","114,700","334,328","188,224","880,617","327,400","617,191","225,533","241,493","143,372","120,874","222,700","71,179","293,888","1,706,609","145,110","214,881","262,504",
2423,1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*,Lipid,Plasmalogen,52673,LC/MS Pos Late,100009002,2270,724.52757,,,,HMDB11352,"254,308","541,586","371,553","492,489","395,294","555,609","717,902","211,452","363,096","427,216","461,510","412,956","269,138","276,867","210,060","255,590","435,786","528,479","693,354","553,417","315,209","281,365","231,024","246,190","211,662","204,142","324,411","335,735","460,190","201,152","322,698","197,052","296,247","274,307","141,311","324,396","193,237","334,090","1,160,029","230,564","565,359","328,496","326,751"
2432,1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*,Lipid,Plasmalogen,52682,LC/MS Pos Late,100009009,2226,742.57452,,,,HMDB11211,,,"275,337","96,756","186,985",,"165,456",,"98,475","158,464",,,,,,,"56,636","118,750","159,259","70,586",,,"87,191",,,,"61,920",,"227,086",,"272,494",,,,,,,,"606,125",,,,
2425,1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*,Lipid,Plasmalogen,52478,LC/MS Pos Late,100009007,2443,744.59017,,,,,"181,148","359,844","1,101,375","637,835","462,738","276,947","625,753","264,972","343,074","528,961","225,920","190,968","525,503","84,302","197,503","316,922","368,084","700,488","1,083,417","314,229","395,659","124,200","307,790","72,406","180,523","220,719","296,182","119,154","1,961,290","222,866","1,639,931","518,498","255,789","203,634","167,242","236,766","56,624","492,469","1,553,330","268,682","244,865","514,417","265,858"
2419,1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*,Lipid,Plasmalogen,52477,LC/MS Pos Late,100009005,2600,702.54322,,,,HMDB11342,"491,934","1,221,359","1,025,443","1,013,910","875,006","699,562","851,686","1,066,684","663,928","807,276","778,146","2,653,567","583,308","427,220","393,715","388,774","717,874","2,543,050","3,920,728","1,105,771","787,656","449,998","979,053","451,648","414,050","468,821","617,662","957,756","1,390,727","511,639","1,162,475","1,392,167","496,664","718,117","552,006","751,377","390,950","661,889","1,587,721","453,407","803,418","1,310,627","2,371,939"
2421,1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)*,Lipid,Plasmalogen,52716,LC/MS Pos Late,100009162,2454,718.57452,,11146967,,HMDB11206,,,"246,424","80,650",,,"104,654",,,"131,483",,,"105,808",,,,,,,,,,,,,,,,"697,378","42,271","340,870","162,827",,,,,,"95,162","169,121","70,161",,"149,069",
2451,1-(1-enyl-palmitoyl)-GPC (P-16:0)*,Lipid,Lysoplasmalogen,52474,LC/MS Pos Late,100002875,1547,480.34485,,10917802,,HMDB10407,"109,953",,"806,347","423,520","420,094","317,845","1,075,974","238,319","298,871","395,880","289,534",,"213,674","270,149","267,965","262,885","248,983",,"125,209","288,459","295,667","145,275","226,806","286,739","222,859","255,946","424,826","221,886","1,104,722","222,541","1,434,709",,"247,994","276,073","439,447","330,500","137,721","322,709","931,523","194,038","294,556","242,392",
2452,1-(1-enyl-palmitoyl)-GPE (P-16:0)*,Lipid,Lysoplasmalogen,39270,LC/MS Pos Late,100003000,1558,438.2979,,,,,"504,449","552,850","1,232,865","1,054,024","1,387,610","1,875,959","2,544,606","773,582","808,913","1,230,633","1,451,043","494,641","779,711","1,049,042","920,202","738,394","966,086","373,469","385,848","998,843","769,657","944,556","885,531","1,184,307","1,074,513","822,026","1,323,633","1,491,699","1,218,231","904,867","1,398,630","247,939","1,077,242","1,246,870","1,230,549","1,376,418","768,955","680,982","2,415,347","939,942","1,344,683","570,277","227,217"
2456,1-(1-enyl-stearoyl)-GPE (P-18:0)*,Lipid,Lysoplasmalogen,39271,LC/MS Pos Late,100003001,1649,466.3292,,,,,"1,168,617","1,742,932","2,153,773","2,379,735","3,717,090","3,332,202","4,227,545","1,346,388","1,538,884","2,054,497","2,156,539","1,318,367","1,769,077","2,250,965","1,925,041","1,492,268","2,089,446","1,385,077","879,587","2,127,527","1,415,511","1,932,701","2,040,974","2,255,553","1,843,414","1,801,817","2,691,365","2,852,227","1,377,728","2,205,076","1,530,223","361,558","2,932,265","2,082,699","2,831,733","2,701,436","1,557,304","1,248,392","3,993,418","1,574,880","2,381,300","1,006,148","547,773"
5027,1-(3-aminopropyl)-2-pyrrolidone,Xenobiotics,Chemical,40506,LC/MS Pos Early,100003263,2420,143.11789,7663-77-6,82111,,,"2,008,122","1,986,579","1,124,509","3,214,757","2,729,870","7,147,358","7,618,371","10,371,169","2,398,212","2,136,833","19,021,210","7,278,558","13,292,251","8,171,126","7,782,024","9,233,547","3,221,631","2,630,625","1,934,388","8,048,040","6,164,017","2,142,668","2,575,453","2,519,952","12,500,233","1,912,034","1,888,584","3,841,956","712,828","2,788,141","4,565,632","843,493","20,185,554","2,322,615","5,549,228","4,490,396","2,434,169","2,368,301","4,289,360","5,945,632","19,398,784","2,487,128","3,264,804"
5143,"1,2,3-benzenetriol sulfate (2)",Xenobiotics,Chemical,48762,LC/MS Neg,100006374,1709,204.98123,,,,,"40,322",,,,"370,596",,"230,353",,,,"1,290,964",,"1,489,758",,"502,222","2,511,258",,,,,,,,,"1,966,708",,,,,,"64,023",,"4,125,560",,"38,577",,,,,"621,335","1,142,548",,
2164,"1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)*",Lipid,Galactosyl PG,54891,LC/MS Pos Late,100010877,2046,792.56203,,5282287,C13871,,"465,080","123,161","301,724","114,265","262,738","206,449","408,035","167,967","409,791","254,631","404,080","408,567","397,797","385,194","298,674","343,623","163,311","176,276","252,037","93,016","98,672","445,229","212,859","388,392","287,691","603,176","271,781","288,412","219,830","516,900","320,854","264,496","515,731","381,297","429,371","369,754","287,596","661,600","379,792","535,609","418,902","425,283","332,283"
2161,"1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)*",Lipid,Galactosyl PG,54899,LC/MS Pos Late,100010879,2415,796.59333,,6535011,,,"301,122","145,410","221,800","91,224","280,725","139,818","240,424","147,052","351,051","213,341","295,954","343,290","335,030","348,699","199,945","265,636","185,684","463,582","444,380","180,234","71,573","223,667","85,785","379,633","204,953","638,483","269,256","311,238","274,771","431,035","327,255","239,783","432,499","303,287","401,082","276,113","258,859","539,431","488,565","402,652","398,914","530,329","325,416"
1993,"1,2-dilinoleoyl-GPC (18:2/18:2)",Lipid,Phosphatidylcholine (PC),52603,LC/MS Pos Late,100008903,2006,782.56944,998-06-1,5288075,,HMDB08138,"2,412,145","1,506,224","1,745,275","1,100,327","2,039,758","516,039","1,518,846","436,498","1,537,425","813,344","1,067,190","1,757,457","1,115,109","1,088,875","812,435","636,669","1,067,621","814,811","1,114,282","829,250","426,207","1,137,543","315,406","807,143","670,191","3,470,695","1,438,967","1,385,516","1,005,347","1,931,794","889,963","801,308","1,789,349","1,830,798","1,335,242","1,454,853","1,034,673","3,073,094","5,705,146","2,145,113","2,603,198","3,067,895","1,862,665"
2073,"1,2-dilinoleoyl-GPE (18:2/18:2)*",Lipid,Phosphatidylethanolamine (PE),53174,LC/MS Pos Late,100009217,2083,740.52248,,9546812,,HMDB09093,"127,288","121,288","122,248",,"105,528",,"91,691",,"129,267",,"67,760","215,426","76,354","61,819",,,,,,,,"172,729","45,683","51,412",,"236,927","75,915",,,"140,691",,"58,801","185,868","130,428","111,842","115,854","95,223","217,678","569,525","92,450","250,605","217,966","207,742"
1917,"1,2-dipalmitoyl-GPC (16:0/16:0)",Lipid,Phosphatidylcholine (PC),19130,LC/MS Pos Late,100000657,2365,734.56944,63-89-8,452110,,HMDB00564,"856,898","814,383","1,180,331","1,205,025","1,167,507","1,338,159","1,359,547","974,966","817,385","657,265","841,629","1,230,569","834,169","890,610","694,326","625,506","687,763","859,775","914,425","1,005,826","439,840","916,892","272,592","808,245","503,817","665,097","1,523,937","1,444,434","896,838","1,122,903","758,439","398,097","1,148,975","984,213","791,985","865,738","688,590","798,979","1,462,611","758,425","1,874,065","826,395","513,860"
2035,"1,2-dipalmitoyl-GPE (16:0/16:0)*",Lipid,Phosphatidylethanolamine (PE),57341,LC/MS Pos Late,100009204,2498,692.52248,,445468,,HMDB08923,"192,574","307,762","138,741","142,986","90,019","183,568","129,241","514,015",,"228,299","307,710","809,972","100,394","131,320","166,360",,,"459,424","811,437","205,264","376,594","267,694","459,375",,,,,"425,245","129,680","375,657","221,286","498,737","186,408","250,884","160,737","185,129","203,644","194,037",,"93,285","250,419","414,227","751,817"
1020,"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,"314,797","183,171","157,568","82,182","340,156","358,149","199,085",,"155,170","86,894","442,231",,"560,372","382,517","355,801","553,612","105,635","415,278",,"282,923",,"180,216",,"229,647","568,020",,"238,293","299,134","188,248","359,239",,"128,935","1,191,451","272,317",,"142,066","273,719","173,123",,"470,121","426,710","195,303","342,333"
1292,10-heptadecenoate (17:1n7),Lipid,Long Chain Fatty Acid,33971,LC/MS Neg,100001278,5555,267.23295,29743-97-3,5312435,,HMDB60038,"3,685,123","2,589,315","3,464,674","3,403,000","3,586,147","4,987,866","4,523,858","6,039,581","3,188,726","4,007,947","2,915,559","5,378,032","3,223,698","3,261,203","5,058,738","3,684,388","3,325,501","3,086,204","5,319,905","2,527,459","4,254,581","4,140,324","8,850,848","5,815,641","5,001,556","2,958,333","3,699,180","5,585,572","7,456,137","5,768,427","7,386,522","9,670,378","4,161,222","3,087,775","4,604,015","4,062,918","3,089,892","6,997,848","5,843,004","4,717,810","3,546,081","6,530,969","8,676,612"
1698,10-hydroxystearate,Lipid,"Fatty Acid, Monohydroxy",47123,LC/MS Neg,100005852,5370,299.25917,,9561835,,HMDB37396,"25,046,918","45,716,084","118,926,408","56,736,136","45,142,964","71,355,224","57,929,960","125,060,472","66,485,908","79,876,528","30,923,888","110,893,824","66,660,808","65,136,032","105,811,624","88,154,792","130,877,136","79,749,456","126,235,136","47,232,896","166,321,936","67,913,320","278,400,896","71,199,288","53,432,488","58,757,216","60,813,956","56,185,376","246,812,304","195,429,456","124,183,864","298,592,096","59,615,872","21,464,560","40,601,636","21,822,642","27,376,872","34,324,360","42,261,400","51,788,084","13,596,444","94,765,424","129,347,008"
1304,10-nonadecenoate (19:1n9),Lipid,Long Chain Fatty Acid,33972,LC/MS Neg,100001277,5780,295.26425,73033-09-7,5312513,,HMDB13622,"1,066,298","603,753","1,121,158","998,773","1,122,409","1,721,910","1,657,343","1,319,966","809,584","847,997","744,621","1,242,619","880,632","800,434","1,565,468","771,868","1,062,266","835,729","1,799,989","702,979","771,043","1,274,470","1,765,977","1,785,820","1,725,535","641,182","1,048,180","908,663","1,953,911","1,999,354","1,937,069","2,560,412","1,485,590","949,654","1,283,699","1,569,461","834,350","3,462,596","2,300,006","1,766,431","1,422,535","2,109,224","2,062,567"
1707,"12,13-DiHOME",Lipid,"Fatty Acid, Dihydroxy",38395,LC/MS Neg,62,5137,313.23843,263399-35-5,10236635,C14829,HMDB04705,"1,217,019","1,146,159","1,819,891","1,151,297","1,425,411","489,519","1,224,381","1,373,468","1,668,392","1,312,351","815,621","1,748,116","1,717,289","1,684,469","1,358,222","950,519","955,423","2,691,536","2,338,845","753,649",,"1,197,471",,"1,489,249","696,891","1,072,170","940,051","1,217,084","5,367,804","2,698,600","2,189,135","1,994,252","687,365","855,725","1,645,609","1,316,528","1,190,294","921,827","1,161,398","1,625,742","744,348","1,264,576","1,048,859"
3003,12-ketolithocholate,Lipid,Secondary Bile Acid Metabolism,63118,LC/MS Neg,100020859,5130,389.26973,5130-29-0,3080612,,HMDB00328,"22,741,504","17,420,502","22,703,642","20,761,866","24,860,656","66,065,008","31,205,912","47,611,980","15,335,266","16,527,243","3,911,193","22,033,970","24,475,468","51,648,480","35,578,220","19,871,856","10,762,450","32,292,796","12,413,830","15,682,362","46,846,024","38,575,420","34,179,800","41,365,268","28,585,306","21,643,108","41,744,972","48,977,536","68,172,896","92,571,120","48,796,252","42,593,568","31,999,168","23,227,548","31,042,742","15,202,497","18,830,236","36,469,588","73,174,096","35,827,672","23,222,944","35,376,544","40,968,844"
1688,13-HODE + 9-HODE,Lipid,"Fatty Acid, Monohydroxy",37752,LC/MS Neg,100002196,5275,295.22825,,43013,,,"23,988,650","15,144,865","27,610,836","19,619,504","26,476,312","21,681,708","23,717,590","18,074,140","20,847,906","23,919,840","17,999,970","16,711,980","23,247,304","32,810,368","21,581,342","22,267,662","37,855,952","18,792,348","14,535,137","16,216,082","15,392,321","17,422,808","13,315,820","45,268,456","17,426,776","45,576,024","38,437,740","11,522,143","11,985,293","35,721,216","25,089,636","15,196,679","37,661,140","18,780,536","25,898,660","18,993,624","20,931,408","20,891,414","21,210,080","35,721,376","13,623,920","26,506,378","13,093,175"
1684,16-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",39609,LC/MS Neg,100002953,5236.2,271.22786,506-13-8,10466,C18218,HMDB06294,"1,428,959","1,470,928","2,135,668","1,800,433","2,171,171","3,976,083","2,828,919","2,555,487","1,122,331","1,534,617","1,803,852","3,287,345","1,306,217","3,105,623","1,184,340","1,262,485","1,599,302","3,480,728","1,751,981","1,951,188","1,956,127","2,402,716","2,558,563","1,416,913","1,464,613","1,795,734","3,471,820","1,151,367","762,373","1,186,338","1,739,956","752,686","2,596,842","1,496,190","1,583,961","924,897","1,416,954","1,298,197","1,490,790","2,306,392","1,106,565","1,837,702","2,949,194"
1401,18-methylnonadecanoate (i20:0),Lipid,"Fatty Acid, Branched",62781,LC/MS Neg,100019953,6170,311.29555,,4383090,,,"331,918","318,706","1,124,260","1,221,582","630,642","530,251","1,157,048","452,499","1,691,793","751,070","627,530","1,089,068","818,285","920,766","3,112,660","2,086,205","1,284,843","347,368","533,147","733,666","323,258","1,926,988","3,236,760","2,217,429","1,198,936","330,642","271,389","494,698","1,818,264","2,023,171","2,860,107","2,339,788","1,699,781","339,740","532,021","809,515","605,080","1,171,260","471,075","521,583","548,769","846,672","808,236"
2279,1-lignoceroyl-GPC (24:0),Lipid,Lysophospholipid,49617,LC/MS Pos Late,100002873,1907,608.46497,325171-59-3,,,HMDB10405,,"171,328","297,159","297,297","319,689","272,617","369,325","173,871","219,289","190,032","131,864","115,094","166,734","143,792","147,129","94,451","243,150",,,"237,834",,"277,953","185,020","303,211",,"196,537",,"110,392","74,262","284,476",,,"235,133","271,363",,"200,909",,,"139,366",,"239,444","202,747",
1994,1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*,Lipid,Phosphatidylcholine (PC),53176,LC/MS Pos Late,100009343,1939,780.55378,,,,HMDB08141,"301,065","140,955",,"107,368","187,272",,"76,117","54,810",,"72,324",,"80,967","93,997",,,"51,056","105,914",,"108,141",,,"125,649",,"51,261",,"205,584","90,696","87,067",,"171,040",,,,"130,842","129,541","117,246","90,039","276,397","436,285",,"202,593","197,975","150,636"
2474,1-linoleoylglycerol (18:2),Lipid,Monoacylglycerol,27447,LC/MS Neg,100001040,6477,279.23293,2277-28-3,5283469,,,"17,815,712","7,721,010","9,856,819","10,344,297","15,146,692","12,635,572","25,251,100","10,785,578","15,411,331","11,821,057","30,363,924","11,719,676","17,519,976","26,722,908","31,514,358","13,990,735","10,040,006","13,214,352","22,671,912","6,202,826","9,642,911","13,539,766","14,896,723","40,516,164","29,516,816","13,006,111","23,655,056","23,488,064","26,914,390","42,152,528","20,517,088","36,441,916","34,405,732","16,995,074","24,396,664","30,033,502","15,403,940","94,432,048","53,493,732","42,569,212","35,279,680","40,072,200","21,145,722"
2250,1-linoleoyl-GPC (18:2),Lipid,Lysophospholipid,34419,LC/MS Pos Late,100001395,1465,520.33977,,11988421,C04100,HMDB10386,"642,845","352,536","574,539","269,190","1,177,718","382,311","944,047","292,302","961,623","560,514","1,830,472","369,307","766,561","1,300,549","811,529","827,315","412,072","708,237","497,338","464,189","340,275","608,984","235,181","935,466","719,894","2,794,334","1,464,217","1,172,923","474,972","911,664","630,605","309,896","1,219,708","1,716,530","1,004,378","905,223","845,447","1,118,737","704,465","1,648,884","1,585,899","966,999","352,141"
2300,1-linoleoyl-GPE (18:2)*,Lipid,Lysophospholipid,36600,LC/MS Pos Late,100001570,1482,478.29282,,52925130,,HMDB11507,"323,930","89,908","192,281",,"498,354","290,234","482,939","129,030","504,932","325,959","778,620","130,632","385,011","768,547","773,672","767,575","174,158","270,966","92,749","220,877","176,419","411,897","122,515","615,226","434,639","1,382,983","879,483","517,621","146,236","388,678","299,848","96,788","713,171","754,012","580,257","449,286","554,301","505,222","372,486","706,828","713,573","324,250","160,440"
2337,1-linoleoyl-GPG (18:2)*,Lipid,Lysophospholipid,54885,LC/MS Neg,100009227,5516,507.27284,,,,,"60,710",,"148,783","119,503","111,371","177,573","243,052","79,284","132,666","56,172","88,061","119,669","144,079","174,204","151,315","95,071","51,970","134,522","209,354","130,670","75,642","195,600","200,781","263,926","158,134","287,339","269,778","216,466","77,217","156,810","86,926","40,127","219,915","141,833","156,835","140,053","233,630","250,957","263,874","234,234","204,755","157,423","172,411"
2345,1-linoleoyl-GPI (18:2)*,Lipid,Lysophospholipid,36594,LC/MS Neg,100001778,5494,595.28888,,,,,"81,786","30,248",,,"126,722","51,264","395,791",,"154,560","178,363","567,653","93,650","183,136","497,520","324,165","415,949","84,874","67,286","60,193","49,690","100,492","133,980",,"246,941","274,779","340,993","149,259","80,843",,"129,680","157,152",,"298,841","173,948","250,960","232,476","191,047","357,711","173,002","354,455","280,304","155,145",
84,1-methyl-4-imidazoleacetate,Amino Acid,Histidine Metabolism,32350,LC/MS Pos Early,100001208,2064,141.06586,2625-49-2,75810,C05828,HMDB02820,"1,605,144","1,028,440","780,198","917,003","3,305,353","6,774,808","5,394,041","5,867,411","290,761","416,571","8,385,144","7,026,443","12,461,920","2,830,599","5,777,175","11,858,969","1,783,950","4,228,972","1,265,907","6,890,682","3,461,638","1,084,622","1,881,545","1,277,772","13,232,649","1,000,389","1,167,143","2,134,109","419,930","2,840,109","6,584,335","714,233","28,277,452","1,591,061","1,937,087","1,117,037","731,132","872,407","821,272","7,280,783","13,335,693","2,390,000","2,990,281"
85,1-methyl-5-imidazoleacetate,Amino Acid,Histidine Metabolism,62946,LC/MS Pos Early,100002910,1989,141.06586,4200-48-0,6451814,,HMDB04988,"11,823,547","16,774,305","8,933,473","14,146,646","12,137,250","34,639,008","25,570,304","49,621,380","15,146,748","20,330,532","35,221,768","36,655,332","19,329,188","38,089,148","26,631,032","19,406,258","11,033,278","10,668,378","7,361,563","25,569,844","24,515,958","25,124,376","18,717,628","29,672,958","27,794,220","8,144,156","11,780,818","31,731,022","6,147,412","20,033,000","11,947,733","8,465,467","24,958,478","10,502,258","16,011,460","15,885,415","15,494,378","10,074,899","19,575,026","12,839,303","18,971,888","18,153,180","21,754,440"
3638,1-methyladenine,Nucleotide,"Purine Metabolism, Adenine containing",1527,LC/MS Pos Early,54,2133,150.07743,5142-22-3,78821,C02216,HMDB11599,"2,049,109","2,986,854","1,593,122","801,359","3,829,836","1,848,995","4,330,059","6,116,068","654,221","1,597,385","8,430,922","10,220,510","14,494,735","1,286,001","8,123,130","15,928,996","1,263,841","7,810,370","8,720,283","2,354,679","6,526,493","1,674,167","4,452,436","1,334,675","16,287,830","635,383","1,661,358","3,356,175","2,472,039","3,121,357","5,099,687","4,938,175","28,586,660","1,761,058","1,943,099","1,031,410","1,308,144","1,149,935","2,029,221","6,098,948","13,804,015","4,404,805","11,609,289"
3642,N1-methyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",15650,LC/MS Pos Early,1242,2120,282.11969,15763-06-1,27476,C02494,HMDB03331,"108,522","98,090","103,161","65,340","36,304","89,212",,"110,518","112,002","77,977",,"237,332",,"67,930","70,769","44,627","75,225",,"54,085",,"107,413","73,685","69,078","108,660","43,866","62,140","63,816","68,389","63,472","66,375","63,112","138,648",,"100,169","39,423","134,668","89,828","198,510","138,784",,"614,963","114,056","121,326"
3672,1-methylguanine,Nucleotide,"Purine Metabolism, Guanine containing",32395,LC/MS Neg,100001133,1643,164.05778,938-85-2,70315,,HMDB03282,"29,115","23,153","16,499",,"38,171","26,663","82,435","60,178",,"55,097","103,197","63,124","113,526","32,454","99,591","119,975",,"70,486","58,145","22,573","84,144","23,558","41,657",,"140,338",,"23,777","51,695",,"29,104","43,343","34,823","290,079","19,554","37,518","35,599","21,473","13,460","32,881","54,926","109,575","37,328","101,131"
83,1-methylhistamine,Amino Acid,Histidine Metabolism,43831,LC/MS Pos Early,100001204,3040,126.10258,501-75-7,3614,C05127,HMDB00898,"222,570","169,535","256,379","156,254","1,904,460","1,321,957","3,342,703","1,360,775",,,"1,810,447","1,553,971","3,576,948","634,938","1,014,138","3,462,004","81,631","159,486",,"585,427","1,582,952","119,538","115,261","53,954","5,203,390","298,280","143,783","95,479",,"1,385,748","2,433,700",,"8,451,415","294,268","204,510","145,406",,,"62,809","2,149,827","6,829,935","112,996","69,540"
3794,1-methylnicotinamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,27665,LC/MS Pos Early,55,1940,137.07094,1005-24-9,10129985,C02918,HMDB00699,"578,313","58,027","294,001",,"3,484,965","580,351","9,038,951","41,782","80,708",,"32,542,016",,"54,609,808","182,766","29,074,032","58,485,928","210,629",,,"74,478",,"285,312","95,300","55,484","40,405,092","61,986","139,934",,,"37,596","7,649,276",,"93,960,864","41,701","587,743","107,110",,,"110,464","15,206,762","36,612,680",,
1901,1-myristoyl-2-palmitoyl-GPC (14:0/16:0),Lipid,Phosphatidylcholine (PC),19258,LC/MS Pos Late,100000672,2147,706.53813,69525-80-0,129657,,HMDB07869,"85,723","181,346","224,322","192,120","184,215","170,295","154,954","144,896","63,969",,,"189,899","88,515",,,,"81,960","184,049","210,104","98,091",,"54,995",,"85,378",,,"170,456","122,835","334,107","155,534","266,786",,"73,527","108,676","89,429","99,461","69,384","143,792","394,664","133,681","219,470","109,583","64,329"
1982,1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*,Lipid,Phosphatidylcholine (PC),52453,LC/MS Pos Late,100008981,2165,784.58509,,,,,"2,017,468","1,700,753","1,586,186","1,097,841","2,168,295","924,252","1,897,935","653,357","1,591,549","944,113","1,554,734","2,352,372","1,204,257","1,187,479","764,141","778,936","881,133","990,567","1,342,468","919,776","587,822","1,243,275","371,964","1,079,826","826,029","3,809,510","1,526,440","1,744,311","1,153,184","2,085,185","1,024,267","1,045,499","2,133,805","1,895,505","1,414,459","1,581,554","1,296,566","3,193,397","7,275,552","2,596,032","3,063,419","3,468,459","2,350,075"
2066,1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*,Lipid,Phosphatidylethanolamine (PE),52687,LC/MS Pos Late,100009078,2270,742.53813,,9546753,,HMDB05349,,"157,241",,"95,958","135,451","71,033","123,036","165,224","130,926","129,420","163,904","280,411","160,038","119,249",,,"61,771","46,918","157,343","87,120","173,022","332,401","84,684","96,801","107,864","151,556",,"159,375","226,734","191,099","127,565","115,822","248,936","247,607","136,774","176,047","90,895","205,690","496,014","96,290","211,438","200,975","251,080"
2473,1-oleoylglycerol (18:1),Lipid,Monoacylglycerol,21184,LC/MS Neg,100000924,6650,281.24858,111-03-5,5283468,,HMDB11567,"10,764,248","5,063,542","6,801,887","5,168,915","9,998,048","10,505,571","16,710,876","6,924,051","8,156,287","7,783,240","15,919,823","7,463,784","10,771,677","16,187,687","22,031,788","10,163,911","7,989,179","9,066,283","14,164,766","4,154,153","6,060,207","9,959,919","9,437,603","29,458,756","18,668,208","9,365,455","17,299,464","15,274,555","15,664,347","22,886,084","15,564,656","12,797,484","23,941,666","10,892,526","16,741,785","21,505,494","10,973,548","59,476,156","34,159,644","28,191,120","22,009,688","23,945,308","11,987,397"
2247,1-oleoyl-GPC (18:1),Lipid,Lysophospholipid,48258,LC/MS Pos Late,100001272,1540,522.35542,19420-56-5,16081932,,HMDB02815,"677,162","386,806","856,192","575,165","1,253,118","598,336","1,420,841","403,964","1,235,386","788,250","2,238,092","419,643","949,791","1,591,759","987,012","1,285,505","572,584","825,599","452,631","397,706","361,995","763,166","274,426","1,266,401","1,056,760","3,119,121","1,502,579","1,454,360","749,452","1,122,752","1,032,006","368,726","1,678,410","1,829,538","1,182,941","1,162,395","1,120,682","1,321,400","1,448,273","1,999,822","1,801,672","1,192,308","506,169"
2298,1-oleoyl-GPE (18:1),Lipid,Lysophospholipid,35628,LC/MS Pos Late,100001569,1554,480.30847,89576-29-4,9547071,,HMDB11506,"221,572","92,963","281,301","219,126","391,798","376,225","521,570","438,960","316,678",,"604,853","372,300","323,776","561,235","215,793","239,678","175,159","276,365","175,820","233,336","228,869","551,075","229,924","380,832","325,788","798,078","493,694","579,275","124,427","360,467","393,160","130,340","566,427","526,656","531,335","443,874","383,958","392,777","601,927","470,515","560,653","461,211","312,401"
2335,1-oleoyl-GPG (18:1)*,Lipid,Lysophospholipid,45968,LC/MS Neg,100005716,5610,509.28849,,,,,"158,137","166,030","210,958","248,640","338,059","436,963","432,510","714,522","86,218","105,089","171,006","1,535,320","160,446","261,089","221,417","100,631","187,713","682,984","1,233,783","411,244","272,325","619,236","790,519","588,624","452,235","138,764","289,247","1,835,239","246,253","294,898","341,047","414,953","416,375","400,905","450,027","434,054","429,061","507,629","417,557","478,174","509,121","881,890","1,413,302"
2343,1-oleoyl-GPI (18:1),Lipid,Lysophospholipid,36602,LC/MS Neg,100001777,5599,597.30453,,,,,"74,812",,"30,439","41,447","119,822","125,803","332,344","43,984","147,170","162,905","417,625","89,996","169,368","339,660","319,426","294,256","90,334","90,698","142,547","61,023","62,806","160,118",,"216,597","304,250","175,422","81,033","119,787","43,820","150,185","228,824",,"331,378","175,349","198,478","277,960","179,194","420,378","236,959","371,007","298,581","188,930","79,186"
1935,1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6),Lipid,Phosphatidylcholine (PC),52462,LC/MS Pos Late,100008914,2091,782.56944,35418-58-7,10747814,,HMDB07982,"580,125","918,843","650,760","709,871","765,424","1,865,224","1,428,828","1,121,289","422,243","635,874","748,800","499,386","767,771","702,625","677,416","464,613","662,563","1,216,782","1,189,434","1,044,932","860,127","440,693","338,925","656,881","710,826","519,148","1,248,953","1,302,543","945,778","676,155","868,258","668,547","964,360","814,727","782,650","854,729","678,748","1,053,181","2,929,339","1,051,442","1,318,500","842,403","606,623"
2043,1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*,Lipid,Phosphatidylethanolamine (PE),52464,LC/MS Pos Late,100008990,2198,740.52248,,9546800,,HMDB05323,"316,709","456,469","228,657","320,251","298,686","517,926","519,865","432,611","240,699","263,041","566,424","593,919","162,097","291,714","134,900","101,796","132,921","394,290","141,922","400,400","260,762","607,090","118,998","344,481","424,079","168,034","577,021","405,903","99,488","400,024","185,570","180,094","545,448","560,392","432,743","611,140","408,077","389,545","611,800","352,631","760,701","622,412","795,693"
1931,1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 or 6)*,Lipid,Phosphatidylcholine (PC),52454,LC/MS Pos Late,100008985,2199,784.58509,,,,,"325,274","328,476","366,413","380,036","426,868","825,802","658,836","312,206","209,877","308,502","331,917","316,463","310,767","217,064","228,949","121,061","232,250","521,954","435,463","387,724","175,346","227,027","106,785","196,175","317,743","322,176","652,587","422,444","296,511","359,590","346,626","114,056","415,002","436,195","340,424","372,544","229,415","351,309","1,152,869","355,648","509,371","325,445","260,576"
1941,1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6),Lipid,Phosphatidylcholine (PC),52610,LC/MS Pos Late,100008915,2023,806.56944,59403-54-2,6441886,,HMDB07991,"80,049","118,233","106,032","114,251","64,965","273,858","168,395","241,310","60,176","141,053","193,217","65,737","117,718","125,208","147,310","73,626","72,372","221,314","194,328","229,525","186,915",,,"124,387","103,215","81,242","213,738","186,880","176,972","95,923","167,067","116,355","154,761","150,597","169,717","152,390","114,003","219,880","333,552","215,738","230,981","179,459","78,068"
2152,1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)*,Lipid,Galactosyl PG,54887,LC/MS Pos Late,100010874,2498,934.64615,,,,,"281,442","177,001","229,109","119,741","344,127","265,508","385,970","239,855","422,146","397,287","481,790","315,954","425,933","598,492","608,517","606,841","542,906","939,047","447,942","630,088","350,751","522,389","575,452","608,309","359,048","508,070","387,033","1,250,963","200,633","391,311","291,525","204,715","666,258","450,814","355,604","288,482","313,816","255,106","244,257","380,854","366,575","527,677","303,366"
2153,1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/18:2)*,Lipid,Galactosyl PG,54901,LC/MS Pos Late,100010893,2731,772.59333,,,,,"475,974","898,482","335,952","243,891","682,298","1,043,046","399,791","2,687,916","199,521","332,896","203,524","3,354,277","408,081","524,103","297,482","285,279","571,058","3,407,739","3,581,321","1,371,052","1,967,746","828,985","992,823","963,270","412,484","374,101","826,996","2,117,876","879,110","826,978","895,901","1,778,291","737,033","904,383","1,068,202","408,137","671,805","759,581","676,062","598,354","700,709","1,567,366","3,206,099"
1924,1-palmitoyl-2-linoleoyl-GPC (16:0/18:2),Lipid,Phosphatidylcholine (PC),42446,LC/MS Pos Late,1537,2160,758.56944,40811-94-7,5287971,,HMDB07973,"4,679,446","4,586,680","4,186,916","3,563,370","4,789,379","5,698,437","4,872,744","3,763,485","3,467,960","4,052,656","5,160,839","4,338,156","4,681,447","4,213,163","3,485,000","2,472,042","3,877,585","5,185,421","4,384,862","4,139,406","3,196,180","3,196,190","1,998,709","3,575,211","3,500,259","5,203,099","5,490,738","5,847,298","3,511,450","4,401,867","4,119,957","2,579,704","5,207,675","3,962,546","4,836,694","4,809,807","3,751,528","5,934,505","13,599,008","5,183,306","6,296,003","5,527,445","4,009,077"
2040,1-palmitoyl-2-linoleoyl-GPE (16:0/18:2),Lipid,Phosphatidylethanolamine (PE),42449,LC/MS Pos Late,100001870,2275,716.52248,,9546747,,HMDB05322,"1,865,612","2,171,131","1,481,244","1,948,637","1,458,002","1,920,982","3,169,765","3,046,272","1,249,141","2,689,587","4,675,485","3,031,516","1,606,988","2,864,173","2,398,138","2,069,708","1,059,647","1,625,316","1,203,500","1,385,077","4,334,856","3,629,690","3,004,001","2,519,247","3,705,652","940,115","2,793,450","4,521,930","722,235","4,324,360","1,432,643","1,202,010","2,673,747","3,096,483","3,433,333","3,170,328","3,110,208","2,641,206","2,275,022","2,547,412","4,734,833","4,449,404","6,521,604"
1921,1-palmitoyl-2-oleoyl-GPC (16:0/18:1),Lipid,Phosphatidylcholine (PC),52461,LC/MS Pos Late,1539,2358,760.58509,26853-31-6;26853-31-6,6436017,,HMDB07972,"3,060,337","4,093,554","3,493,537","3,189,934","4,599,069","4,846,401","4,481,200","2,622,478","2,739,355","2,853,295","4,836,790","4,401,366","3,439,408","2,318,894","2,057,035","1,671,280","2,855,202","5,274,883","4,245,040","3,240,923","1,925,746","2,379,209","1,105,533","2,805,389","2,830,058","3,594,525","4,145,993","3,611,923","3,121,270","3,660,744","3,767,452","1,875,704","3,887,749","3,142,110","3,811,842","3,648,605","2,235,130","4,521,909","12,106,174","4,135,646","5,829,031","4,140,640","3,140,863"
2039,1-palmitoyl-2-oleoyl-GPE (16:0/18:1),Lipid,Phosphatidylethanolamine (PE),19263,LC/MS Pos Late,1526,2509,718.53813,26662-94-2,5283496,,HMDB05320,"245,764","722,187","284,938","275,717",,"467,240","330,177","2,452,380",,,"345,123","4,766,775",,,,,"216,250","2,511,767","4,635,004",,"605,501","754,579","539,121",,,,"214,496","900,116",,"930,176","307,260","1,064,187","264,634","587,004","576,421","637,184","441,418","437,969","1,118,367",,"849,999","1,102,362","3,905,054"
1918,1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*,Lipid,Phosphatidylcholine (PC),52470,LC/MS Pos Late,100008984,2160,732.55378,,,,HMDB07969,"227,621","284,074","328,756","240,565","296,893","342,663","312,414","221,501","141,151","160,542","269,961","326,755","262,652","124,421","101,994","69,521","168,578","315,199","283,050","198,003","102,143","126,293","74,618","238,451","182,546","179,444","318,521","302,081","211,034","250,593","218,243","55,973","268,271","264,710","286,540","259,769","177,490","334,451","829,010","266,571","430,653","242,504","208,526"
1919,1-palmitoyl-2-stearoyl-GPC (16:0/18:0),Lipid,Phosphatidylcholine (PC),52616,LC/MS Pos Late,100008921,2653,762.60074,59403-51-9,,,HMDB07970,"101,705","158,643","379,198","292,413","252,586","202,042","336,500","140,090","89,615","289,499","360,029","194,796","286,011","359,730","321,961","168,415","155,558","278,837","253,587","324,876","165,347","159,334","99,221","123,207","99,253","117,418","195,479","255,095","149,073","243,352","159,037",,"266,017","252,730","199,342","216,105","92,634","139,433","300,669","142,122","337,814","146,216","68,610"
2171,1-palmitoyl-digalactosylglycerol (16:0)*,Lipid,Galactosyl PG,62374,LC/MS Neg,100010890,5979,653.37542,,,,,,"79,002","65,837","43,539","88,656","47,506","250,273","252,928","29,577","187,211","151,102","239,712","93,364","175,395","167,129","112,363","37,818","99,970","267,023","115,771","450,197","124,705","498,925","223,237","137,750","31,425","108,076","85,436","99,031","141,029","97,675","184,709","77,064","55,917","68,535","64,680","178,438","114,819","49,721","122,395","72,737","140,200","400,748"
2172,1-palmitoyl-galactosylglycerol (16:0)*,Lipid,Galactosyl PG,62372,LC/MS Neg,100010885,6161,491.32255,,10413348,,,"65,276","204,784","154,201","221,494","135,697","243,769","223,796","1,005,630","29,911","201,273","76,534","1,158,685","78,832","205,144","288,426","179,608","117,617","1,181,836","1,220,856","291,523","1,074,057","221,832","1,022,295","505,841","193,217","94,565","261,326","844,870","287,159","406,243","290,441","605,114","175,348","248,453","147,365","332,089","209,779","551,451","224,300","287,896","182,285","942,177","1,627,519"
2236,1-palmitoyl-GPC (16:0),Lipid,Lysophospholipid,33955,LC/MS Pos Late,100001263,1525,496.33977,17364-16-8,86554,,HMDB10382,"1,620,640","1,096,784","2,712,126","1,775,462","2,918,563","3,065,981","4,454,393","1,211,903","3,071,543","1,558,816","4,616,429","1,077,101","2,341,263","3,960,821","2,227,540","2,264,317","1,570,589","1,473,990","1,159,448","1,505,531","768,717","2,399,492","724,662","3,338,797","2,526,166","6,579,705","5,010,112","3,596,498","1,965,137","2,584,567","3,063,129","652,624","3,916,852","3,719,884","3,233,555","3,228,906","2,906,486","2,660,650","4,486,512","3,710,627","4,522,483","2,152,707","913,470"
2289,1-palmitoyl-GPE (16:0),Lipid,Lysophospholipid,35631,LC/MS Pos Late,100001567,1544,454.29282,53862-35-4,9547069,,HMDB11503,"1,320,981","1,017,989","1,420,161","1,631,200","1,674,394","4,448,157","3,283,263","2,558,306","1,361,852","1,666,365","2,309,834","1,904,543","1,463,329","2,761,788","1,807,201","1,496,169","770,924","895,920","511,666","1,320,645","1,495,143","4,362,415","1,993,646","3,148,136","2,843,426","3,021,827","2,983,068","3,067,309","831,343","3,242,265","1,511,908","727,158","2,771,107","3,075,645","3,731,501","2,920,238","2,942,139","1,644,911","2,174,653","2,232,431","2,930,028","2,360,342","1,595,895"
2331,1-palmitoyl-GPG (16:0)*,Lipid,Lysophospholipid,45970,LC/MS Neg,100005717,5570,483.27284,,3300276,,,"477,610","565,351","634,346","573,611","780,245","787,254","805,714","1,270,022","496,576","538,572","685,900","2,652,617","463,314","733,003","785,411","470,016","574,082","2,079,042","2,952,839","716,477","918,023","939,813","1,923,239","1,813,616","1,060,156","541,649","767,568","1,929,751","698,971","1,006,524","1,051,854","1,015,070","990,753","739,898","859,801","1,234,108","790,020","1,724,424","1,194,886","1,188,094","1,044,845","1,656,284","2,926,302"
2338,1-palmitoyl-GPI (16:0),Lipid,Lysophospholipid,35305,LC/MS Neg,100001655,5564,571.28888,,,,HMDB61695,"669,960","273,248","543,494","443,021","1,247,596","1,451,641","1,457,918","395,910","1,985,537","553,682","1,582,197","897,737","1,379,774","1,948,419","1,444,391","1,285,436","893,401","887,507","1,558,308","749,941","272,765","2,389,279","141,822","2,484,226","3,114,176","2,133,904","805,020","1,250,192","622,497","1,166,768","2,477,604","241,962","3,216,947","1,497,895","2,124,329","3,004,256","1,963,678","3,235,673","2,123,858","3,233,599","2,811,555","1,635,579","758,860"
2468,1-pentadecanoylglycerol (15:0),Lipid,Monoacylglycerol,47898,LC/MS Neg,100001431,6200,241.21728,104140-07-0,190750,,,"539,956","335,076","257,160","342,929","391,755","956,081","943,671","731,618",,"574,507","546,997","911,477","541,348","804,176","820,591","618,157","289,885","748,704","491,596","418,098","693,836","1,002,143","1,659,098","1,150,801","1,351,541",,"649,904","1,590,596","513,585","932,879","608,790","1,506,881","609,152","655,650","428,405","527,825","484,366","761,843","706,488","889,245","766,798","798,000","994,852"
86,1-ribosyl-imidazoleacetate*,Amino Acid,Histidine Metabolism,61868,LC/MS Pos Early,100001668,2006,259.09247,29605-99-0,5117448,C05131,HMDB02331,"220,603",,,,"475,266","177,552","959,670",,,,"5,978,345",,"8,924,069",,"6,002,898","10,208,860",,,,,,,"59,372",,"8,143,834",,,,,,"1,086,502",,"13,417,912",,"267,719",,,,,"4,349,042","5,975,971",,
1968,1-stearoyl-2-arachidonoyl-GPC (18:0/20:4),Lipid,Phosphatidylcholine (PC),42450,LC/MS Pos Late,100001869,2300,810.60074,35418-59-8,16219824,,HMDB08048,"227,032","377,105","227,101","338,239","613,103","1,003,048","925,264","372,128","130,736","172,044","229,241","309,409","174,148","159,712","172,683","97,100","225,618","420,325","508,666","432,770","225,765","229,200","61,745","191,313","127,338","150,432","634,233","469,786","414,980","382,348","309,641","228,409","273,265","330,260","206,363","313,806","215,964","352,565","2,290,558","364,963","691,523","197,575","220,421"
2060,1-stearoyl-2-arachidonoyl-GPE (18:0/20:4),Lipid,Phosphatidylethanolamine (PE),52447,LC/MS Pos Late,100008977,2424,768.55378,,5289133,,HMDB09003,,"145,345",,"74,238","140,194","131,893","101,820","59,975",,,"106,346","132,866",,,,,"78,957","128,129","148,490","104,533",,,,,,,,"108,087",,,,,"95,820","79,796",,"96,425",,,"310,158","79,296","183,745","77,058","70,489"
1960,1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*,Lipid,Phosphatidylcholine (PC),52452,LC/MS Pos Late,100008980,2380,786.60074,,,,HMDB08039,"2,175,385","2,203,900","1,837,517","1,627,410","3,471,216","3,262,138","2,634,994","1,443,900","1,356,334","1,195,485","1,951,635","2,630,469","1,412,545","1,368,131","1,068,924","757,258","1,555,422","2,141,385","2,038,440","1,977,704","1,065,848","1,550,358","585,102","1,295,970","1,138,367","2,188,794","2,833,706","2,499,270","1,425,766","2,363,791","1,604,361","1,116,806","2,205,390","1,982,336","1,838,139","2,229,935","1,347,018","2,690,747","9,127,967","2,454,325","3,610,806","2,107,852","1,738,710"
1957,1-stearoyl-2-oleoyl-GPC (18:0/18:1),Lipid,Phosphatidylcholine (PC),52438,LC/MS Pos Late,100008904,2644,788.61639,56421-10-4,,,HMDB08038,"610,790","765,899","902,184","782,463","1,397,902","1,147,741","1,360,205","562,765","465,561","713,775","1,032,337","933,089","490,631","337,332","483,460","326,771","474,420","1,157,702","1,122,738","741,618","572,840","498,368","302,478","406,203","425,766","373,048","760,326","707,409","695,996","716,919","836,985","253,651","669,994","594,915","633,405","736,130","311,693","697,659","3,456,297","617,720","1,197,084","573,756","537,169"
2052,1-stearoyl-2-oleoyl-GPE (18:0/18:1),Lipid,Phosphatidylethanolamine (PE),42448,LC/MS Pos Late,100001856,2858,746.56944,,,,HMDB08993,"118,245","738,863","200,766","110,715","465,728","954,649","451,559","3,681,060","113,657","123,334",,"3,836,800","130,596",,,,"215,252","3,116,249","6,860,991","743,625","1,145,713","222,328","589,447","193,972",,,"283,944","980,894","749,825","514,179","1,028,496","2,202,825","319,896","335,688","425,602","447,711","380,299","810,995","828,083","263,310","407,084","1,889,729","5,151,565"
2245,1-stearoyl-GPC (18:0),Lipid,Lysophospholipid,33961,LC/MS Pos Late,100001271,1606,524.37107,19420-57-6,497299,,HMDB10384,"1,643,246","1,855,263","5,131,718","4,113,513","6,190,585","6,042,254","9,376,649","2,091,254","3,430,106","2,729,283","3,279,292","1,513,238","2,740,685","6,026,982","2,501,035","1,976,084","2,655,947","1,802,651","1,723,154","2,565,383","1,655,143","3,888,462","1,810,406","3,488,804","2,808,981","4,504,876","5,890,457","2,656,625","4,443,440","3,679,284","3,702,406","828,239","3,934,430","6,768,973","4,764,821","4,525,185","4,173,254","2,472,845","8,473,952","2,854,077","5,376,533","1,892,127","851,595"
2296,1-stearoyl-GPE (18:0),Lipid,Lysophospholipid,42398,LC/MS Pos Late,100001461,1626,482.32412,69747-55-3,9547068,,HMDB11130,"1,370,231","1,823,409","4,640,366","4,059,714","4,990,800","5,288,076","6,608,218","2,438,552","2,986,882","2,719,095","3,256,378","1,961,915","2,466,053","5,855,739","2,373,759","1,512,205","3,184,645","2,244,233","1,815,208","2,928,487","1,159,371","4,396,200","1,356,818","2,867,202","3,074,507","4,769,266","6,331,837","2,225,701","3,424,139","3,082,100","2,442,471","831,269","5,071,711","7,145,403","4,860,238","4,412,331","4,538,775","2,586,669","6,470,579","3,167,509","3,964,124","1,745,234","1,009,954"
2333,1-stearoyl-GPG (18:0),Lipid,Lysophospholipid,34437,LC/MS Neg,100001462,5816,511.30414,,,,,"200,465","207,216","335,988","368,185","529,520","683,746","685,177","876,108","215,448","344,111","342,616","2,609,631","313,755","505,504","521,600","227,815","245,629","1,417,188","2,087,505","374,596","581,178","653,611","1,037,287","1,024,020","866,112","135,465","407,392","1,824,632","379,254","498,056","609,209","772,100","481,866","475,420","677,427","594,072","562,067","942,071","604,225","485,779","567,200","1,132,422","2,392,034"
2341,1-stearoyl-GPI (18:0),Lipid,Lysophospholipid,19324,LC/MS Neg,100000656,5794,599.32018,796963-93-4,,,HMDB61696,"360,796","246,560","741,060","723,492","760,259","3,999,615","2,149,604","740,747","1,248,853","774,170","1,077,366","674,932","1,213,168","1,954,338","1,313,574","672,016","1,797,041","1,133,517","2,924,503","1,592,101","751,786","2,007,429","281,450","1,038,169","2,207,622","687,375","415,945","588,416","338,965","404,133","1,354,388","178,703","1,453,697","2,134,316","1,245,303","2,364,247","2,421,193","3,198,314","2,584,919","2,879,180","3,845,640","478,207","226,341"
4128,"2,3-dihydroxyisovalerate",Xenobiotics,Food Component/Plant,38276,LC/MS Polar,100002417,1050,133.05063,1756-18-9,677,C04039,HMDB12141,"10,620,799","7,272,398","2,433,870","1,125,333","8,073,592","5,472,416","5,789,197","1,363,352","2,519,423","4,587,880","5,790,603","1,120,497","11,354,032","18,115,584","5,958,843","6,854,248","979,432","3,199,058","1,494,104","7,919,012","1,896,594","4,852,728","1,404,521","9,375,744","5,132,321","3,843,934","6,531,430","7,639,426","7,800,105","6,159,736","2,573,264","2,348,593","17,476,776","6,345,982","7,484,188","2,698,600","4,357,756","5,912,553","10,112,478","7,145,307","6,373,189","2,486,444","1,347,364"
328,"2,3-dimethylsuccinate",Amino Acid,"Leucine, Isoleucine and Valine Metabolism",20703,LC/MS Polar,100000849,2800,145.05063,13545-04-5,11848,,,"311,206","144,268","134,825",,"493,450",,"184,560","664,627",,,"474,704","983,902","2,152,776","368,327",,"457,939",,"478,975","1,409,385",,"272,152","277,930","512,262","690,062","1,092,819","259,545",,"309,259","210,741",,"378,048","1,450,034","1,842,044",,,"154,634","253,655",,"166,004","238,994","373,298","433,583","1,043,269"
3942,"2,4,6-trihydroxybenzoate",Xenobiotics,Benzoate Metabolism,35892,LC/MS Neg,100001718,1574,169.01424,83-30-7,66520,,HMDB29649,"140,907","148,160","130,634","131,842","173,261","73,466","157,833","113,245","114,144","115,832","130,255","137,912","206,482","98,296","45,714","94,177","132,343","110,880","112,351","116,075","122,509","71,533",,"38,251","125,844","153,403","27,040",,"84,259","95,017","127,034","79,756","281,903","57,899","82,094","187,368","64,429","95,984","130,605","116,682","111,758","98,343","99,048"
1712,"2,4-dihydroxybutyrate",Lipid,"Fatty Acid, Dihydroxy",62951,LC/MS Polar,100002285,1793,119.03498,1518-62-3,192742,,HMDB00360,"4,717,133","2,490,443","2,047,970","819,380","5,531,104","3,943,015","7,102,994","2,461,346","2,400,107","6,230,545","23,422,770","3,011,834","16,702,840","5,225,098","9,236,341","16,636,940","1,726,682","3,647,216","2,839,781","2,251,807","2,660,165","5,271,786","3,929,769","4,843,477","13,201,369","2,225,702","6,651,815","6,711,166","1,772,652","3,340,159","4,380,531","3,521,330","30,949,590","4,761,750","4,598,141","3,587,239","3,566,334","2,293,686","2,691,573","10,942,662","22,022,324","1,318,721","2,532,983"
4944,"2,6-dihydroxybenzoic acid",Xenobiotics,Drug - Topical Agents,63042,LC/MS Polar,100020837,729,153.01933,303-07-1,9338,,HMDB13676,"16,357,549","6,150,235","2,902,363","3,189,461","24,472,592","8,624,533","17,730,428","5,803,244","5,654,992","5,284,384","80,090,040","28,270,088","107,887,008","12,377,360","27,473,674","103,388,168","2,512,030","12,535,764","7,331,156","6,183,655","5,879,590","12,630,051","4,611,645","10,513,541","87,883,208","6,179,200","14,695,556","22,266,318","2,996,382","8,056,105","13,469,455","5,188,227","172,463,312","12,517,762","21,351,512","9,950,838","12,986,224","5,342,484","13,854,815","45,984,336","101,735,392","9,076,484","12,124,312"
4132,"2,8-quinolinediol",Xenobiotics,Food Component/Plant,42975,LC/MS Pos Early,100004206,2514,162.05496,15450-76-7,97250,C06342,,"53,514,024","40,052,300","31,025,238","25,380,284","50,749,980","8,631,997","17,470,224","96,447,392","71,246,608","39,656,896","115,581,080","209,465,376","186,316,768","28,759,808","63,970,264","103,973,336","24,363,634","145,346,640","34,143,600","29,740,880","67,363,832","42,695,224","27,276,272","52,325,536","123,047,152","18,342,768","20,377,192","106,366,312","74,605,120","75,952,504","110,145,464","100,162,008","237,775,328","332,300","28,881,228","34,227,748","25,614,916",,"270,429",,"90,021","72,092,432","85,669,400"
4133,"2,8-quinolinediol sulfate",Xenobiotics,Food Component/Plant,48691,LC/MS Neg,100004321,2612,239.99721,,,,,"706,068","89,521","30,653","39,511","837,986",,"363,542","103,203","290,320","37,095","4,475,734","238,261","12,799,730","32,137","2,022,251","6,780,700","46,523","189,645","22,273","42,830","90,450","16,620",,"34,535","6,303,848","24,354","117,614","106,294","43,253","101,114","1,054,349","32,899","21,055,720",,"142,312","60,953",,,,,,"92,170","38,000"
4593,2-acetamidophenol sulfate,Xenobiotics,"Drug - Analgesics, Anesthetics",48580,LC/MS Neg,100006190,2251,230.01286,40712-60-5,181671,,,,,,,"58,801",,"196,773",,,,"187,984",,"770,501",,"124,270","429,701",,,,,,,,,"393,318",,,,,,"37,115",,"1,366,756",,,,,,,"223,998","645,872",,
111,2-aminoadipate,Amino Acid,Lysine Metabolism,6146,LC/MS Pos Early,381,1912,162.07609,542-32-5;1118-90-7,469,C00956,HMDB00510,"1,483,915","1,447,912","1,344,515","1,160,422","2,310,919","1,219,759","2,754,679","2,406,015","883,702","830,637","1,564,033","2,637,716","2,335,846","1,280,503","1,279,853","1,595,788","874,694","1,189,045","2,997,858","1,379,876","2,446,073","869,744","1,183,872","826,034","1,681,721","1,141,443","712,936","850,988","811,031","2,283,124","2,648,425","1,367,102","1,933,232","704,869","1,037,011","1,116,995","641,805","938,547","1,072,652","1,634,884","2,600,726","1,240,979","2,045,995"
3993,2-amino-p-cresol sulfate,Xenobiotics,Benzoate Metabolism,37180,LC/MS Neg,100001801,2320,202.01795,,,,,"39,308",,,,"140,574",,,,,,"975,797",,"1,310,839",,"838,390","985,032",,,,,,,,,"3,406,370",,,,,,,,"2,036,606",,"64,186",,,,,"265,511","339,826",,
5043,2-aminophenol sulfate,Xenobiotics,Chemical,43266,LC/MS Neg,100004322,1677,188.0023,,181670,,HMDB61116,"171,289",,,"42,590","521,089","131,939","616,542","29,011","38,705",,"5,014,703","99,039","5,910,995","163,728","2,296,156","5,187,730",,,,,"61,481",,"31,143",,"5,684,065",,"32,474","93,972",,,"79,520",,"11,529,708","46,760","325,567","60,615",,,"51,188","2,864,835","6,209,876","31,744",
1556,2-butenoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),61785,LC/MS Neg,100016110,1380,142.05096,71428-89-2,6303498,,,"97,263",,,"72,535",,,"204,424",,,,"759,705",,"1,606,171",,"692,062","1,164,491",,,,,,,,,"1,325,730",,,,,,"195,623",,"2,674,153",,"132,632",,,,,"265,238","835,418",,
3657,2'-deoxyadenosine,Nucleotide,"Purine Metabolism, Adenine containing",1553,LC/MS Pos Early,211,2252,252.10912,16373-93-6,13730,C00559,HMDB00101,"2,835,937","316,098","149,250","154,507","316,826","61,749,588","21,210,992","18,597,120","3,010,119","19,954,324","53,064,612","11,938,062","31,168,228","18,943,972","104,856,856","68,415,496","12,195,967","13,031,528","4,479,737","16,043,424","29,902,220","17,621,180","47,283,664","64,205,168","61,968,752","4,339,121","61,438,680","59,923,096","4,397,972","54,369,252","15,133,738","5,274,594","44,727,408","29,582,104","36,090,500","10,637,495","17,872,320","10,978,919","19,287,624","34,145,692","40,076,592","19,444,246","11,889,507"
3655,2'-deoxyadenosine 5'-monophosphate,Nucleotide,"Purine Metabolism, Adenine containing",46333,LC/MS Pos Early,100000485,1284,332.07545,653-63-4,12599,C00360,HMDB00905,"549,133","110,975","260,319","324,513","216,484","574,227","1,497,687","312,072","451,902","1,156,553","1,062,205","551,736","295,784","570,263","732,378","885,622","153,116",,"36,897",,"1,433,310","1,174,006","287,873","508,123","1,089,232","401,098","226,225","506,957","160,756","685,831","927,295","173,486","703,461","218,490","319,019","705,036","219,971","181,904","242,016","350,970","577,962","92,498","130,413"
3745,2'-deoxycytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",15949,LC/MS Pos Early,100000125,2193,228.09789,951-77-9,13711,C00881,HMDB00014,"2,241,623","2,838,328","1,242,696","1,298,151","4,812,800","10,727,745","5,460,729","4,715,229","4,747,800","5,224,372","6,366,669","10,357,510","6,143,480","3,883,134","7,723,206","6,310,030","1,011,518","2,130,717","1,714,983","1,551,632","3,254,504","8,975,528","8,130,115","5,932,541","5,760,935","3,052,868","7,427,812","9,922,467","9,576,415","7,277,588","6,982,728","7,934,591","4,661,538","6,008,141","6,224,896","4,462,325","6,678,416","5,273,259","6,267,193","4,713,632","6,176,977","5,803,956","3,767,793"
3687,2'-deoxyguanosine,Nucleotide,"Purine Metabolism, Guanine containing",1411,LC/MS Neg,348,1751,266.08948,961-07-9,187790,C00330,HMDB00085,"3,607,955","2,025,383","601,488","756,997","3,709,610","7,440,088","5,094,409","2,548,118","824,976","1,820,957","6,109,966","8,259,912","5,881,629","3,020,509","10,336,007","8,576,879","280,944","1,411,356","1,177,689","1,323,082","1,573,939","6,582,718","5,923,571","7,571,647","10,284,716","1,047,058","7,811,449","14,282,873","1,257,243","4,675,551","3,714,714","1,228,279","8,970,630","5,573,191","3,499,450","1,833,065","2,444,907","1,751,834","2,451,417","3,822,508","8,304,323","1,345,215","1,157,499"
3619,2'-deoxyinosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",15076,LC/MS Neg,100000135,1688,251.07857,890-38-0,65058,C05512,HMDB00071,"8,195,293","8,487,234","2,133,892","1,984,352","7,174,276","14,873,216","8,281,154","16,137,339","1,408,453","5,557,915","6,584,769","59,142,968","9,348,159","5,059,020","10,757,110","10,702,093","940,361","7,503,696","10,747,232","3,486,043","13,220,858","14,779,634","21,710,256","10,287,333","12,710,074","1,694,862","10,749,345","18,003,240","6,885,416","14,168,928","11,282,591","11,166,092","10,377,121","6,509,383","5,738,462","3,119,193","5,435,202","2,591,125","6,013,212","5,490,566","6,844,001","8,866,182","21,387,502"
3720,2'-deoxyuridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",52602,LC/MS Neg,536,1586,227.0673,951-78-0,13712,C00526,HMDB00012,"2,996,681","3,345,165","694,058","723,115","3,147,638","5,146,613","2,976,405","4,235,244","425,226","1,527,424","3,114,397","13,581,255","4,000,764","1,763,166","6,935,008","5,627,887","291,740","2,076,626","2,092,973","755,569","3,395,310","4,342,414","7,763,706","4,752,410","6,184,997","263,195","4,891,539","10,088,239","2,884,646","5,197,573","3,939,416","3,584,758","4,610,333","3,769,213","2,920,401","1,361,490","2,614,211","1,412,287","2,260,686","2,617,753","4,572,024","2,387,910","4,671,926"
337,2-hydroxy-3-methylvalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",36746,LC/MS Neg,100001541,1800,131.07136,488-15-3,164623,,HMDB00317,"959,277","895,511","676,702","344,172","1,313,892","382,442","2,357,983","1,299,804","1,143,401","1,115,613","2,645,801","960,045","1,321,666","2,651,248","5,474,371","4,230,237","4,502,514","2,261,908","6,438,951","3,189,597","911,746","704,695","633,225","1,108,942","1,560,975","1,520,419","866,193","753,589","1,019,348","973,674","838,181","877,945","2,279,168","1,211,196","1,042,774","997,589","1,015,988","304,491","450,126","1,263,244","774,607","2,664,955","2,781,563"
1432,2-hydroxyadipate,Lipid,"Fatty Acid, Dicarboxylate",31934,LC/MS Polar,100001153,3000,161.04554,18294-85-4,193530,C02360,HMDB00321,"1,452,204","1,214,246","804,265","1,510,617","3,764,557","1,302,554","4,144,616","3,868,117","2,599,575","910,549","7,631,334","3,516,437","10,049,952","4,354,051","3,692,064","5,874,933","639,401","4,630,637","1,290,831","1,501,003","2,810,563","711,908","649,545","2,266,984","8,665,993","1,241,615","2,644,835","1,878,966","550,039","3,612,355","3,932,461","3,910,245","12,343,105","2,804,584","2,337,068","2,332,322","677,293","592,012","629,149","4,170,540","7,612,270","2,203,072","5,022,695"
1658,2-hydroxyarachidate*,Lipid,"Fatty Acid, Monohydroxy",61700,LC/MS Neg,100019892,5990,327.29047,,5225199,,,"1,750,239","2,222,544","2,547,223","3,033,797","1,956,213","3,997,829","2,673,498","2,903,592","998,410","979,464","739,706","2,504,975","1,956,042","1,013,948","1,743,302","1,070,295","2,196,228","1,665,015","4,494,458","2,588,068","1,104,070","3,282,473","4,482,456","2,233,523","2,367,399","758,667","1,113,250","2,208,109","5,354,734","4,146,860","2,894,137","8,901,189","3,339,042","1,636,554","1,675,094","1,699,311","1,375,367","2,214,948","3,309,287","2,730,611","3,004,025","2,762,905","5,436,326"
1659,2-hydroxybehenate,Lipid,"Fatty Acid, Monohydroxy",57663,LC/MS Polar,100015637,722,355.32177,,193484,,,"16,304,236","18,214,260","12,747,441","12,328,931","9,988,371","10,294,635","2,998,198","4,758,572","4,482,445","2,390,928","1,301,623","11,671,900","6,046,411","756,619","821,700","1,445,747","14,653,661","5,909,867","11,192,317","14,179,943","5,055,866","2,586,775","3,184,281","407,663","2,019,772","3,824,450","2,519,437","1,090,885","11,259,795","7,075,753","5,624,613","14,092,247","5,319,124","1,768,981","12,724,115","3,674,743","6,600,761","3,286,902","10,641,415","3,943,620","6,213,417","9,560,827","12,989,084"
472,2-hydroxybutyrate/2-hydroxyisobutyrate,Amino Acid,Glutathione Metabolism,52281,LC/MS Polar,100008928,1258,103.04006,,,,,"1,773,967","1,574,408","806,094","814,729","3,191,912","1,254,661","3,022,167","2,359,482","726,838","967,619","3,253,825","2,583,044","4,348,939","7,459,333","4,175,600","5,347,479","1,413,737","6,555,727","7,205,421","3,349,518","3,057,660","1,761,649","7,368,211","2,537,381","3,549,796","2,764,444","2,309,783","4,761,184","2,085,480","1,315,858","1,941,478","2,580,973","9,196,630","3,976,824","2,000,326","1,766,100","2,922,329","550,624","1,633,418","2,396,574","4,450,009","2,345,813","4,091,939"
1652,2-hydroxydecanoate,Lipid,"Fatty Acid, Monohydroxy",42489,LC/MS Neg,100004089,4840,187.13396,5393-81-7,21488,,,"166,134","86,522","185,885","154,197","160,313","152,743","115,642","91,114","137,238","162,482","77,714","133,314","119,549","114,035",,"135,964","144,410","130,935","150,813","142,930","193,652","127,294","111,593","144,844","185,024","95,580","179,782","125,126","132,088","100,343","139,842","120,361","165,190","92,884","229,107","110,832","131,784","222,275","151,119","131,895","183,446","147,602","189,706"
1428,2-hydroxyglutarate,Lipid,"Fatty Acid, Dicarboxylate",52294,LC/MS Pos Early,100002070,958,166.071,40951-21-1,43,C02630,HMDB0059655,"1,158,318","1,838,660","871,730","928,709","2,101,751","1,648,227","2,090,791","5,015,716","1,019,869","1,348,230","2,781,777","18,685,048","3,663,556","2,435,431","2,461,612","3,542,183","1,548,689","6,694,843","5,928,320","1,560,173","5,212,803","2,736,822","4,128,268","1,861,175","4,583,182","1,392,780","2,488,995","3,746,240","1,987,460","4,270,785","2,623,896","4,086,930","9,086,431","1,634,764","1,301,427","1,392,293","1,627,154","1,061,979","1,771,431","1,600,734","2,583,992","4,341,313","9,947,644"
1650,2-hydroxyheptanoate*,Lipid,"Fatty Acid, Monohydroxy",61827,LC/MS Polar,100019960,925,145.08701,,2750949,,,"1,114,875","695,206","624,394","544,107","1,041,467","640,272","992,135","520,253","323,776","785,101","2,322,441","1,089,851","737,785","1,551,258","2,039,737","1,906,151","446,498","1,377,658","615,133","700,812","843,036","660,161","509,846","886,455","1,084,548","514,717","1,347,383","1,178,486","396,948","331,574","347,091","208,034","2,289,912","1,398,447","821,658","734,213","547,910","721,717","836,027","742,294","2,706,753","720,671","493,871"
3920,2-hydroxyhippurate (salicylurate),Xenobiotics,Benzoate Metabolism,18281,LC/MS Neg,1869,2184,194.04588,487-54-7,10253,C07588,HMDB00840,"527,089","41,606",,,"1,045,143","318,373","1,203,903","67,722",,,"7,284,895",,"14,219,472","60,768","3,041,018","10,300,644","32,416",,,,,"43,655","58,009",,"10,127,484",,,,,,"928,801",,"22,998,362",,"588,905","20,224",,,"31,330","3,681,534","7,614,844",,
1660,2-hydroxylignocerate*,Lipid,"Fatty Acid, Monohydroxy",61699,LC/MS Polar,100019894,710,383.35307,,102430,C17873,HMDB39540,"12,004,959","9,751,905","6,985,741","5,484,076","6,155,292","4,746,588","1,237,168","1,783,954","1,616,584","1,296,219","602,521","5,174,245","3,599,935","412,192","396,750","617,212","7,911,330","3,125,105","6,313,908","6,494,450","3,303,219","724,724","1,133,163","298,337","990,547","1,262,895","960,456","510,851","5,776,041","2,784,764","2,047,801","8,064,066","3,389,452","714,095","6,057,320","2,049,203","2,367,007","1,355,148","4,743,474","2,039,012","2,624,338","5,080,245","6,323,611"
1661,2-hydroxynervonate*,Lipid,"Fatty Acid, Monohydroxy",61698,LC/MS Polar,100015638,714,381.33742,,5312783,,,"14,561,650","16,733,347","16,239,854","19,162,724","10,125,211","15,058,216","8,276,113","10,629,386","5,286,037","4,683,845","3,799,002","18,606,636","8,676,513","4,103,119","2,858,982","3,068,384","11,418,248","6,876,251","7,585,358","13,166,612","6,011,452","8,210,358","5,365,460","3,002,173","4,757,367","7,965,993","6,730,948","5,153,736","11,663,039","10,616,430","6,790,987","13,192,187","6,465,621","9,343,067","11,868,787","8,857,743","13,382,138","6,655,155","15,406,906","8,338,331","15,398,522","9,478,917","14,697,953"
1651,2-hydroxyoctanoate,Lipid,"Fatty Acid, Monohydroxy",22036,LC/MS Neg,100000743,3736.8,159.10266,617-73-2,94180,,HMDB02264,"88,229",,,,,,,,,,,,"85,464",,,"73,979",,,,,,"51,678",,,"131,268",,,,,,,,"351,700",,,,,,"47,126","60,052","139,328","38,192",
1655,2-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",35675,LC/MS Neg,100001579,5511.2,271.22786,764-67-0,92836,,HMDB31057,"3,598,368","4,154,043","9,215,975","9,682,725","2,617,076","6,113,785","5,683,690","6,153,087","1,582,007","1,650,604","1,088,350","7,356,789","2,991,094","1,994,195","3,101,724","1,916,551","6,249,018","2,298,268","5,636,957","3,060,200","1,597,776","4,018,386","6,549,543","3,632,796","3,630,080","1,685,206","2,969,959","5,077,065","11,122,338","7,203,533","7,609,730","14,646,797","2,329,131","2,542,894","2,942,685","2,394,003","3,343,425","3,915,392","6,603,223","3,567,950","2,951,548","3,717,602","6,224,515"
138,2-hydroxyphenylacetate,Amino Acid,Phenylalanine Metabolism,1432,LC/MS Polar,235,858.6,151.04006,614-75-5,11970,C05852,HMDB00669,"629,747",,"301,423",,"2,358,581","2,958,306","2,289,766","1,367,770",,,"6,764,096","2,158,158","19,490,098",,"4,035,140","12,083,921",,,,,,"483,657",,"381,699","8,690,771","62,982",,"1,482,750",,,"2,020,630",,"31,686,546",,,"419,058","491,143","118,510",,"4,668,398","9,373,856",,
4127,2-hydroxyquinoline,Xenobiotics,Food Component/Plant,40464,LC/MS Neg,100002385,3614,144.04548,59-31-4,6038,C06415,,"116,448","255,376","257,505","150,024","220,995",,,"357,347","277,880","200,926","48,813","1,848,599","94,541","110,456","157,097","172,590","130,066","877,278","657,418","28,747","315,553","172,865","383,192","248,399","71,839",,"50,200","436,291","461,455","361,219","342,829","740,213","115,503",,"102,959",,"107,200",,,,,"503,398","1,211,168"
1657,2-hydroxystearate,Lipid,"Fatty Acid, Monohydroxy",17945,LC/MS Neg,1239,5695,299.25917,629-22-1,69417,C03045,,"819,982","1,016,153","1,378,444","1,641,842","913,083","1,948,950","1,328,769","1,390,778","663,622","646,146","527,985","1,022,853","744,031","550,974","1,106,833","560,042","1,153,177","791,460","1,677,142","1,022,073","682,552","1,380,559","1,790,255","1,026,016","1,283,410","458,009","881,449","1,082,431","2,731,083","1,776,580","1,583,006","3,326,983","1,103,824","965,515","756,805","767,537","746,293","1,131,095","2,023,899","1,335,183","1,291,804","1,525,172","2,552,177"
4136,2-isopropylmalate,Xenobiotics,Food Component/Plant,15667,LC/MS Polar,100000409,2605,175.06119,3237-44-3,77,C02504,HMDB00402,"10,917,881","5,560,354","1,591,704","1,457,530","7,083,726","9,441,116","19,869,380","5,452,931","5,031,992","17,792,184","31,274,038","9,269,023","42,280,540","31,522,274","22,720,580","34,042,268","751,556","9,120,008","3,138,888","3,112,014","6,819,313","19,107,894","7,021,431","12,334,626","22,799,418","3,589,147","13,253,075","70,013,704","5,339,298","18,581,410","10,554,359","6,341,758","49,251,432","14,148,117","18,418,984","12,946,298","13,682,399","10,170,606","14,801,371","12,233,708","36,028,128","3,965,935","2,968,275"
2489,2-linoleoylglycerol (18:2),Lipid,Monoacylglycerol,32506,LC/MS Neg,100000987,6250,279.23293,3443-82-1,5365676,,HMDB11538,"11,583,769","3,384,185","5,230,379","3,810,008","10,287,060","6,291,505","17,904,420","4,352,325","8,169,984","4,530,912","11,656,036","5,160,125","9,606,443","7,943,689","7,295,414","3,021,913","4,874,681","6,462,991","11,789,735","2,597,260","4,719,034","4,867,208","6,801,799","8,095,789","18,609,004","3,296,234","6,283,878","3,092,332","16,076,122","21,009,130","12,739,415","23,234,302","17,102,238","4,573,854","14,253,176","9,769,914","7,239,218","30,937,440","36,963,992","20,927,486","15,468,008","16,252,279","15,437,723"
1249,2-methylcitrate/homocitrate,Energy,TCA Cycle,52282,LC/MS Neg,100008929,575,205.03538,,,,,"303,780","359,859","185,835","182,713","393,943","265,204","418,667","630,135","260,368","200,552","967,335","1,177,807","1,111,470","330,726","404,218","1,887,605","222,165","1,206,974","854,695","228,145","770,997","313,072","837,581","416,421","1,616,214","257,310","297,843","711,333","274,609","384,327","599,810","585,566","1,981,204","268,976","388,556","316,380",,"299,261","190,789","529,630","1,106,058","729,697","1,788,588"
2488,2-oleoylglycerol (18:1),Lipid,Monoacylglycerol,21232,LC/MS Neg,100000943,6500,281.24858,3443-84-3,5319879,,HMDB11537,"6,699,514","2,855,746","3,978,623","2,617,621","6,306,501","5,183,985","12,549,932","2,810,181","5,747,922","3,476,328","7,891,690","3,989,819","6,092,605","6,121,353","5,736,134","2,835,885","4,665,017","3,642,901","7,356,998","2,244,701","2,937,784","4,412,911","4,473,847","6,411,884","10,509,023","4,317,734","4,844,455","2,527,737","10,073,300","9,922,503","10,114,287","6,485,135","13,778,987","2,868,615","8,934,951","8,634,960","5,952,537","23,968,544","27,844,608","14,393,932","11,984,991","12,335,171","9,022,189"
3746,2'-O-methylcytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",57554,LC/MS Pos Early,100010895,2411,258.10845,2140-72-9,150971,,,"373,621","340,089","93,098","30,604","416,064","333,430","173,578","177,420",,"169,454","430,380","608,768","603,313","214,538","497,876","703,656","196,264","403,181","448,665","234,039","374,187","254,311","258,409","137,557","573,196","81,840","279,952","245,251","103,237","124,714","162,704","128,727","1,373,357","184,385","437,905","162,067","239,205","100,742","247,118","347,290","736,573","197,986","436,023"
3708,2'-O-methyluridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",57655,LC/MS Neg,100010896,1831,257.07791,2140-76-3,102212,,,"76,695","109,898","52,949","46,861","100,731","122,784","80,775","285,073",,"52,933","73,015","396,801","156,830","42,317","78,059","141,640","37,759","296,700","339,204","73,015","232,098","64,537","305,772","73,684","177,226",,"74,741","264,586","95,035","78,977","152,294","207,851","308,042","51,252","74,057","18,265","46,982","46,719","85,770","95,329","193,085","156,097","437,494"
4137,2-oxindole-3-acetate,Xenobiotics,Food Component/Plant,40479,LC/MS Neg,100003109,2076,190.05096,2971-31-5,3080590,,HMDB35514,"10,661,204","14,941,581","12,556,470","13,290,428","24,785,240","24,703,378","24,880,048","16,616,613","25,078,466","12,796,716","28,845,164","14,496,957","21,863,228","20,987,510","15,405,781","17,848,250","8,855,390","15,651,501","2,166,756","14,214,267","17,059,092","24,989,054","3,186,749","18,476,912","32,355,298","27,992,872","25,175,144","19,705,600","6,118,492","19,407,746","22,293,942","4,488,064","22,280,916","36,360,672","29,429,386","24,958,392","20,948,644","31,782,172","38,690,752","40,941,828","34,414,224","16,002,999","5,352,945"
395,2-oxoarginine*,Amino Acid,Urea cycle; Arginine and Proline Metabolism,55072,LC/MS Pos Early,100002784,1760,174.08732,10/4/15,558,C03771,HMDB04225,"4,418,368","6,892,284","2,452,326","18,486,096","3,634,233","1,411,658","2,034,466","1,882,998","899,406","763,282","5,067,321","3,748,934","14,241,258","1,200,494","3,043,499","9,946,968","970,616","9,201,984","3,460,628","1,261,466","2,019,629","1,324,760","1,935,351","1,054,000","7,505,383","913,388","1,732,323","1,205,389","2,257,280","2,196,803","7,668,993","2,430,329","20,600,884","2,649,972","2,662,338","995,883","2,646,551","1,204,483","922,797","4,491,413","8,644,056","2,596,464","6,047,956"
2485,2-palmitoylglycerol (16:0),Lipid,Monoacylglycerol,33419,LC/MS Neg,100001048,6400,255.23293,23470-00-0,123409,,HMDB11533,"1,006,119","851,580","915,573","581,359","1,689,325","1,194,790","1,799,482","1,040,150","635,713","705,162","731,924","2,200,933","1,097,705","847,626","1,016,189",,"1,048,192","1,545,660","1,749,128","854,176","731,167","1,041,553","1,999,047","1,117,669","1,439,606","669,771","662,253","1,037,443","1,093,482","1,603,213","1,929,706","2,424,360","1,554,255","685,349","1,133,795","1,148,383","1,136,063","2,756,522","2,132,586","1,636,409","1,504,507","1,419,392","2,886,720"
1710,"2R,3R-dihydroxybutyrate",Lipid,"Fatty Acid, Dihydroxy",63109,LC/MS Polar,100002367,1543,119.03498,759-06-8,,,HMDB00498,"3,727,978","1,394,856","868,453","690,236","7,129,347","2,306,687","6,988,726","1,756,203","542,983","1,586,347","8,224,304","3,531,287","12,738,339","1,746,599","3,699,357","13,571,889","558,569","2,621,410","1,618,532","1,050,174","1,795,684","1,440,937","1,538,537","1,817,721","11,482,588","671,909","1,984,654","2,471,992","674,239","1,586,058","6,626,041","794,807","28,841,246","1,993,996","1,897,378","1,217,562","1,249,971","1,013,763","1,507,283","12,814,872","41,086,816","1,279,921","2,441,043"
1709,"2S,3R-dihydroxybutyrate",Lipid,"Fatty Acid, Dihydroxy",62950,LC/MS Polar,100002284,1660,119.03498,5057-93-2,10964471,,HMDB02453,"2,767,126","1,973,856","1,051,578","1,386,243","3,347,244","1,995,749","3,357,661","1,358,983","832,928","1,082,015","4,248,021","3,441,309","5,879,562","1,873,519","3,120,687","5,558,032","1,007,806","2,127,433","1,714,151","1,554,646","1,652,502","1,734,215","1,257,914","2,282,516","4,005,804","1,362,697","2,031,957","2,848,672","662,250","1,892,787","3,852,865","839,278","10,931,515","2,416,053","2,043,191","1,625,435","2,293,437","1,308,041","1,732,565","4,695,952","11,003,241","1,574,635","2,167,438"
2297,2-stearoyl-GPE (18:0)*,Lipid,Lysophospholipid,41220,LC/MS Neg,100003901,6350,480.30956,,,,HMDB11129,"94,523","86,102","366,925","400,831","519,005","627,190","920,406","195,285","176,809","212,365","289,001","141,527","213,191","512,010","415,464","101,411","279,844","152,247","278,765","244,870","84,971","353,262","245,218","450,831","566,572","152,696","594,951","190,105","528,021","394,245","307,690","90,052","641,267","617,972","425,904","733,372","403,291","574,430","1,029,683","533,437","579,222","219,749","140,177"
4005,3-(3-hydroxyphenyl)propionate,Xenobiotics,Benzoate Metabolism,35635,LC/MS Neg,100001624,1980,165.05571,621-54-5,91,C11457,HMDB00375,"7,322,376","5,541,166","1,052,917","3,331,220","9,163,761","6,675,636","14,038,122","7,373,041","15,013,332","7,704,766","33,540,722","1,259,200","15,154,083","30,779,500","35,903,716","31,749,586","1,005,351","3,031,214","839,082","12,893,349","1,329,821","22,024,592","760,826","28,307,736","32,056,014","12,312,498","34,632,040","9,447,137","1,703,951","4,595,737","8,832,046","771,562","19,850,592","27,497,066","28,284,068","34,592,820","30,066,236","13,211,402","16,185,194","12,811,583","35,594,912","2,126,918","1,096,240"
4002,3-(3-hydroxyphenyl)propionate sulfate,Xenobiotics,Benzoate Metabolism,45415,LC/MS Neg,100005391,1294,245.01253,86321-32-6,187488,,,"1,056,577","105,598",,"57,351","2,145,307","175,591","2,328,404","77,227","457,427","57,899","6,905,192",,"15,663,054","269,917","6,507,663","16,216,327","48,191","67,466",,"272,250",,"193,467",,"178,722","8,227,292","133,507","557,071","107,322",,"67,483","1,163,057",,"28,548,396","226,881","1,136,212","506,107","276,300","79,664","137,026","2,834,734","15,598,302",,
158,3-(4-hydroxyphenyl)lactate,Amino Acid,Tyrosine Metabolism,32197,LC/MS Neg,240,1379,181.05063,6482-98-0,9378,C03672,HMDB00755,"976,321","1,031,465","782,160","294,307","1,963,490","746,579","1,547,510","1,217,963","935,539","835,828","2,294,508","2,651,748","3,852,609","2,138,520","4,781,766","5,894,552","6,451,692","3,632,566","6,964,753","6,074,950","1,446,226","700,443","898,746","1,451,109","3,889,426","2,165,344","1,561,389","998,940","739,836","1,133,173","1,388,224","727,142","8,489,869","1,494,544","1,164,652","757,839","738,541","275,340","236,577","2,260,947","2,319,230","2,662,235","2,933,008"
4006,3-(4-hydroxyphenyl)propionate,Xenobiotics,Benzoate Metabolism,39587,LC/MS Neg,100002914,1670,165.05571,501-97-3,10394,C01744,HMDB02199,"536,381","401,212","258,412","418,112","699,145","647,165","1,454,132","788,289","1,123,407","491,712","2,569,118","620,869","924,484","2,223,450","2,882,020","2,185,062","205,718","465,058","469,687","677,761","443,682","856,428","160,200","1,322,435","2,729,736","999,624","2,684,263","1,090,148","297,105","535,714","765,729","277,088","2,653,709","2,231,838","1,508,371","1,700,483","1,231,315","644,128","1,581,764","549,165","1,787,131","410,654","404,583"
1713,"3,4-dihydroxybutyrate",Lipid,"Fatty Acid, Dihydroxy",62952,LC/MS Polar,100001730,2204,119.03498,51267-44-8,,,,"1,540,146","1,988,602","1,464,829","963,211","1,637,092","589,808","489,595","1,668,685","337,827","1,121,797","734,417","12,823,941","1,998,404","374,460","833,222","558,232","487,743","3,743,848","6,228,867","782,651","1,444,762","1,108,191","1,038,235","490,272","922,028","646,231","447,543","1,932,611","707,761","3,073,231","638,088","1,403,891","890,405","749,780","1,261,113","1,108,500","1,215,672","1,375,006","1,667,443","425,452","3,092,667","2,031,164","6,916,635"
203,"3,4-dihydroxyphenylacetate sulfate",Amino Acid,Tyrosine Metabolism,48736,LC/MS Neg,100006254,800,246.99179,38339-04-7,193283,,,"192,926",,,,"199,387",,"380,324",,,,"1,606,979",,"1,907,862",,"1,111,857","2,837,806",,,,,,,,,"2,674,995",,,,,,"365,244",,"4,031,157",,"86,972",,,,,"1,040,301","2,866,893",,
1549,"3,4-methylene heptanoylglycine",Lipid,Fatty Acid Metabolism(Acyl Glycine),55012,LC/MS Neg,100010861,3818,198.11356,,,,,"189,941",,,,"435,421","155,338","1,138,787",,,,"2,923,601",,"5,262,992",,"2,817,258","4,428,175",,,,,,,,,"4,665,033",,,,,,"783,353",,"11,713,120",,"203,709",,,,,"1,346,643","8,051,839",,
393,3-amino-2-piperidone,Amino Acid,Urea cycle; Arginine and Proline Metabolism,62853,LC/MS Pos Early,100020361,2065,115.08659,1892-22-4,5200225,,HMDB00323,"385,726","421,085","583,674","472,193","527,413","426,727","683,151","494,948","104,067","775,525","1,681,562","410,025","1,734,692","818,477","1,441,791","1,689,480","694,356","580,542","345,960","610,103","291,887","588,432","688,291","948,561","2,418,418","414,138","478,410","332,665","216,882","412,019","790,800","312,234","2,948,801","422,801","338,465","383,344","349,434","319,235","328,891","744,023","1,038,066","451,665","1,132,411"
3760,3-aminoisobutyrate,Nucleotide,"Pyrimidine Metabolism, Thymine containing",1566,LC/MS Pos Early,1114,2190,104.07061,10569-72-9;214139-20-5,64956,C05145,HMDB03911,"2,217,727","2,539,286","425,406","661,915","3,774,330","2,510,072","2,567,513","4,527,917","670,189","1,825,314","3,995,400","1,955,684","4,349,119","3,390,231","5,601,313","4,189,049","1,495,370","2,744,617","4,189,858","3,442,255","3,273,650","817,385","1,240,487","2,301,287","5,719,743","1,965,762","3,338,728","3,030,895","855,371","2,854,662","1,398,154","4,129,723","6,309,668","2,892,216","3,006,050","1,883,409","1,690,191","2,508,589","6,156,312","3,540,978","4,437,353","2,889,033","8,955,281"
2781,3beta-hydroxy-5-cholestenoate,Lipid,Sterol,54805,LC/MS Neg,100006370,5398,415.32177,6561-58-6,165511,C17333,,,"38,196",,,,"222,533","99,148","137,872",,"49,143",,"91,553",,,"51,491",,,"59,230",,,,,"69,672",,,,"77,286",,"53,406","104,552",,"50,864",,,,,"46,507","142,725","288,094","127,441","160,520",,"78,797"
3037,3b-hydroxy-5-cholenoic acid,Lipid,Secondary Bile Acid Metabolism,43507,LC/MS Neg,100004182,5205,373.27482,5255-17-4,92997,,HMDB00308,"238,135","158,689","204,982","264,835","168,510","633,795","249,672","474,211","101,594","119,964","75,488","194,146","199,516","44,316","174,499","100,888","236,055","271,746","149,270","172,460","325,064","224,472","132,049","168,347","153,894","326,592","389,522","162,275","471,727","449,372","410,046","436,821","173,206","179,644","194,281","160,461","174,143","286,538","676,621","311,997","321,782","328,406","470,534"
3030,3-dehydrocholate,Lipid,Secondary Bile Acid Metabolism,43835,LC/MS Neg,100001062,5050,405.26464,2304-89-4,159655,,HMDB00502,"517,233",,,"108,098",,,"3,270,983","1,051,784","64,254","150,370","486,726",,,"6,754,116","1,755,332","1,676,808",,"193,976","235,287","210,840","304,019",,,"175,906","579,334","189,417","876,197","183,086",,"281,011",,,"542,389","617,693",,"128,391",,"184,868","1,222,499","147,758","80,857",,
2995,3-dehydrodeoxycholate,Lipid,Secondary Bile Acid Metabolism,63119,LC/MS Neg,100020860,5235,389.26973,1/7/85,160738,,HMDB62742,"17,927,390","15,921,371","17,960,176","24,103,564","16,853,968","49,572,040","26,757,808","43,399,068","12,565,736","12,902,534","5,285,946","18,070,956","19,181,560","38,502,596","33,425,952","21,213,304","9,490,173","28,827,892","11,564,743","13,606,055","36,023,292","37,538,844","32,993,562","36,891,556","29,942,682","14,651,491","35,421,628","52,793,652","71,046,456","62,358,468","44,356,088","42,809,380","26,217,760","25,906,644","31,273,192","15,460,608","14,810,564","39,818,888","56,968,448","33,609,400","20,491,356","37,499,192","35,318,136"
4094,3-dehydroshikimate,Xenobiotics,Food Component/Plant,36764,LC/MS Polar,100001679,1962,171.02989,2922-42-1,80,C02637,,"3,222,035","2,023,068","696,836","763,140","2,406,535","910,469","1,807,470","648,411","1,608,789","1,735,904","2,055,277","998,633","1,809,212","2,416,802","1,790,292","2,537,849","419,035","2,100,351","414,928","2,345,431","1,200,761","2,062,437","1,816,379","1,575,352","1,842,168","1,121,537","820,360","3,771,112","790,573","3,475,408","1,042,008","790,122","3,032,325","1,587,356","2,997,201","2,025,130","1,539,155","1,568,934","2,280,419","1,772,425","3,181,389","1,474,695","1,314,247"
4140,3-formylindole,Xenobiotics,Food Component/Plant,62863,LC/MS Neg,100020219,3709,144.04548,,10256,C08493,HMDB29737,"1,198,463","1,175,156","764,657","732,483","1,924,984","1,389,732","1,705,940","1,415,272","794,757","903,707","1,497,997","2,019,457","1,842,925","1,590,831","2,417,014","2,172,073","1,099,700","3,651,727","1,036,248","1,091,254","1,340,512","1,164,746","1,147,027","939,276","1,383,782","824,375","1,329,923","1,066,270","1,052,852","1,331,622","2,431,292","1,165,729","2,669,535","1,078,011","1,649,265","694,802","1,115,628","679,791","1,231,276","2,367,404","5,228,795","1,068,360","1,867,756"
321,3-hydroxy-2-ethylpropionate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",32397,LC/MS Neg,100001170,975,117.05571,4374-62-3,188979,,HMDB00396,"147,292",,,,"105,610","78,714",,,,,"380,022","163,446","213,584","179,563","171,727","135,347",,"54,847",,,,"128,127","99,248","176,939","235,154","44,643","90,548","119,355",,"67,319","109,349",,"462,247","45,191",,"91,433","369,218",,,"101,048","287,075",,"128,068"
2752,3-hydroxy-3-methylglutarate,Lipid,Mevalonate Metabolism,531,LC/MS Polar,112,2850,161.04555,503-49-1,1662,C03761,HMDB00355,"19,042,066","24,235,956","11,709,232","13,221,294","33,912,540","14,494,829","55,593,720","37,220,912","21,553,688","16,225,061","92,146,024","76,285,384","118,941,960","40,414,160","37,124,136","111,230,848","14,654,541","32,730,020","36,251,876","13,569,996","33,563,284","24,052,534","19,648,212","22,429,680","54,890,912","16,674,263","27,722,846","44,722,840","14,147,947","23,429,852","33,293,138","35,305,160","134,757,248","22,181,464","36,736,856","27,344,020","23,080,790","14,313,203","25,111,234","44,396,516","65,178,836","31,926,570","53,675,372"
1433,3-hydroxyadipate*,Lipid,"Fatty Acid, Dicarboxylate",62069,LC/MS Polar,100004396,3131,161.04554,,151913,,HMDB00345,"1,730,662","573,447","593,251","497,921","2,282,082","828,567","1,901,497","498,904","517,282","1,870,651","8,786,717","1,556,135","12,409,470","915,248","3,129,796","10,605,302","394,352","1,597,196","1,000,182","444,839","1,871,704","629,750","1,748,258","612,129","10,751,679","471,863","573,012","1,256,303","307,524","373,909","3,350,827","657,491","28,874,628","467,099","1,085,937","916,551","551,499","512,166","626,704","3,664,374","11,256,932","728,806","4,654,323"
242,3-hydroxyanthranilate,Amino Acid,Tryptophan Metabolism,32353,LC/MS Neg,243,880,152.03531,548-93-6,86,C00632,HMDB01476,"1,285,785","161,663",,,"52,284",,,,,"34,430",,,,"47,147",,,,,,"10,464",,,,"28,097","36,333",,,,,,,,"40,184",,,,,,,,,,
1675,3-hydroxybehenate*,Lipid,"Fatty Acid, Monohydroxy",61697,LC/MS Neg,100019890,6290,355.32177,,5282921,,,"42,555","60,864","130,297","141,311","85,541","71,486","93,891","35,475","72,093","48,050","38,194","51,531","47,489","50,465",,"146,956","144,083","83,192","122,580",,,"217,415","322,595",,"88,866",,,"85,869","206,064","180,340","382,807","348,114","130,586","37,737","73,468","101,843","60,930","137,251","32,405","114,864","122,899",,"164,695"
1630,3-hydroxybutyrate (BHBA),Lipid,Ketone Bodies,542,LC/MS Polar,254,1444,103.04007,625-72-9,441,C01089,HMDB00357,"7,488,253","7,241,598",,"506,148","873,746","759,688","1,199,515","19,657,340","1,623,323","804,744",,"209,500,320","991,062","972,169",,"706,362","645,705","2,326,335","6,198,503","1,810,081","1,988,947","1,874,633","588,240","418,630",,"2,417,887","2,902,540","920,815","885,769","3,130,251","565,985","2,856,328","971,869","2,182,568","3,306,295","1,672,911","683,302","3,317,174","7,643,969","779,873","470,895","6,277,428","50,224,112"
1667,3-hydroxydecanoate,Lipid,"Fatty Acid, Monohydroxy",22053,LC/MS Neg,100000997,4634.7,187.13396,5561-87-5,26612,,HMDB02203,"67,724",,,,,,,"74,980","73,702","105,112",,"78,057","85,184","70,799",,"84,247",,"75,649","58,312","50,159","75,185","51,155","111,228",,"91,846",,,"87,006","93,502","52,609","116,105",,,,"62,504","27,831","69,652",,"73,890",,,"63,133","63,431"
1450,3-hydroxydodecanedioate*,Lipid,"Fatty Acid, Dicarboxylate",62915,LC/MS Neg,100001454,2252,245.13944,34574-69-1,16663321,,HMDB00413,"222,409","346,871","233,638","265,227","219,983","510,970","394,436","526,359","190,300","412,064","549,412","491,054","379,641","463,717","543,195","463,883","238,133","199,498","169,947","280,245","526,336","284,807","280,290","290,475","321,774","364,981","160,965","334,397","745,857","810,022","719,599","1,141,514","390,448","260,299","267,994","417,946","261,308","242,630","222,094","278,886","268,646","602,112","683,918"
1664,3-hydroxyhexanoate,Lipid,"Fatty Acid, Monohydroxy",53230,LC/MS Neg,100006367,1725,131.07136,10191-24-9,151492,,,"138,121","88,858","24,636",,"249,179","59,039","119,338","48,173","80,732",,"153,308","108,096",,"103,067","176,393","106,594",,"633,636","176,493","116,297","76,349",,,"69,387","68,957",,"86,362",,,,"447,006",,"80,080","59,656",,,,"33,529",,"136,324","1,177,371","66,150",
1669,3-hydroxylaurate,Lipid,"Fatty Acid, Monohydroxy",32457,LC/MS Neg,100001112,5175,215.16526,53941-38-1,94216,,HMDB00387,"130,564","114,889","153,355","139,394","172,901","247,401","178,394","191,553","150,688","135,552","113,750","176,543","172,734","214,824","145,199","232,397","181,065","232,452","144,359","247,637","164,043","270,727","298,429","187,028","181,466","131,837","148,018","271,828","183,455","223,559","259,256","199,054","166,427","131,333","150,177","155,668","135,323","163,837","142,977","107,099","128,744","127,266","145,506"
1673,3-hydroxyoleate*,Lipid,"Fatty Acid, Monohydroxy",61843,LC/MS Neg,100019966,5508,297.24351,,,,,"153,743",,"344,293","309,793",,"927,342","498,819","627,670","413,426","463,599","227,145","463,627","412,919","368,717","298,517","207,075","584,508","198,787","604,693","223,708","447,384","472,656","625,433","491,390","590,216","426,025","508,375","437,972","572,959","600,119","1,050,022","1,411,866",,"340,135","450,524","438,031","348,370","611,069","586,237","223,031",,"405,995","338,037"
1672,3-hydroxypalmitate,Lipid,"Fatty Acid, Monohydroxy",27503,LC/MS Neg,100000983,5476,271.22786,928-17-6,301590,,HMDB10734,"1,210,510","813,308","1,858,392","1,824,097","1,209,973","3,080,935","7,371,566","4,082,614","1,137,995","5,243,824","4,485,152","1,791,818","3,460,074","1,976,391","8,071,672","4,934,670","745,620","824,105","1,772,378","999,346","3,731,050","5,074,243","18,896,952","7,178,102","10,676,651","2,277,835","2,101,436","3,437,616","15,464,592","4,209,835","12,795,780","10,302,786","2,653,332","2,259,303","2,389,391","4,199,741","2,791,893","5,007,256","3,268,804","5,343,555","3,002,878","4,602,457","2,827,947"
140,3-hydroxyphenylacetate,Amino Acid,Phenylalanine Metabolism,1413,LC/MS Polar,114,1220,151.04007,621-37-4,12122,C05593,HMDB00440,"1,528,743","1,063,373","282,413","592,122","1,518,952","1,896,607","904,790","1,418,434","991,125","556,439","2,730,227","2,924,198","2,311,023","1,472,784","1,970,098","2,219,209","585,174","1,983,570","1,018,214","1,042,651","1,089,362","2,384,352","1,461,277","2,003,276","4,129,355","525,090","1,393,305","1,198,323","339,795","909,631","568,288","629,953","3,602,365","1,247,467","1,646,419","1,456,477","1,373,763","689,618","1,102,676","1,318,510","3,114,363","1,052,104","1,686,976"
206,3-hydroxyphenylacetate sulfate,Amino Acid,Tyrosine Metabolism,52921,LC/MS Neg,100006634,969,230.99688,,,,,"177,148","85,046","44,832","37,344","188,201","142,541","269,023","94,593","53,131","59,195","742,548","123,325","1,447,349","62,437","582,542","972,215","29,859","88,208","62,658","56,414","81,681","69,531","94,097","16,686","1,474,877",,"53,287","95,651","84,656","84,869","230,241","63,971","2,071,050","38,612","104,696","42,636","59,724","42,845","63,666","545,816","959,829","72,109",
5146,3-hydroxypyridine sulfate,Xenobiotics,Chemical,48448,LC/MS Neg,100006098,1595.5,173.98665,1955-23-3,,,,,,,,,,"15,932",,,,"163,565",,"126,854",,"117,560","242,921",,,,,,,,,"564,087",,,,,,,,"701,728",,,,,,,"38,042","104,476",,
1668,3-hydroxysebacate,Lipid,"Fatty Acid, Monohydroxy",31943,LC/MS Polar,100001145,2411,217.10814,73141-46-5,3017884,,HMDB00350,"1,846,045","3,250,195","2,565,691","2,736,629","2,152,956","2,899,223","3,216,520","2,874,386","493,234","2,445,909","5,266,684","2,988,607","3,212,821","2,631,872","2,888,128","2,966,359","1,489,027","1,585,803","862,284","2,090,374","3,352,144","1,349,981","1,016,663","907,487","2,655,240","2,785,991","2,097,368","2,350,999","3,368,287","3,550,508","4,806,853","4,178,611","3,166,967","1,719,260","1,139,818","1,781,547","2,231,895","1,194,318","1,638,600","2,083,446","2,195,683","3,219,278","3,190,342"
1701,3-hydroxystearate,Lipid,"Fatty Acid, Monohydroxy",52938,LC/MS Neg,100008933,5674,299.25917,45261-96-9,5282907,,,"229,829","185,824","293,734","319,687","288,986","425,689","359,720","303,530","260,930","336,837","228,999","461,165","325,072","281,636","442,384","266,703","331,848","327,336","560,742","231,424","292,035","425,590","712,193","505,052","715,858","128,329","228,253","224,702","749,124","408,675","678,175","1,098,307","366,631","210,232","264,369","304,726","228,154","394,146","437,356","510,907","282,532","404,087","577,577"
1666,3-hydroxysuberate,Lipid,"Fatty Acid, Monohydroxy",31936,LC/MS Polar,100001143,3000,189.07684,73141-47-6,22328017,,HMDB00325,"722,258","866,338","573,780","578,402","556,204","365,730","823,044","420,891","746,901","536,456","2,259,427","467,191","1,980,470","557,974","878,462","1,335,585","426,147","443,940","206,629","463,438","821,400","488,070","551,266","479,012","4,100,469","1,550,136","1,104,533","545,927","189,163","354,046","685,625","176,346","3,801,013","673,234","980,613","982,963","734,425","504,784","718,321","825,047","1,449,687","302,827",
265,3-indoxyl sulfate,Amino Acid,Tryptophan Metabolism,27672,LC/MS Neg,100000467,2222.2,212.0023,2642-37-7,10258,,HMDB00682,"8,349,623",,"132,755",,"29,143,490","679,124","25,036,432","170,505",,,"78,844,064",,"215,194,672","351,074","49,108,308","127,426,064","382,264",,,,,"565,271","461,062","110,270","242,501,872",,"328,921",,,,"13,305,951",,"317,804,128",,"9,867,708","532,045",,"84,213","515,207","85,839,472","149,172,608",,
2582,3-ketosphinganine,Lipid,Sphingolipid Synthesis,34381,LC/MS Pos Late,100001436,1400,300.28971,18944-28-0,631,C02934,HMDB01480,"5,404,160","6,147,218","12,846,408","12,863,002","5,782,984","14,182,455","23,142,148","14,364,008","5,713,032","16,509,884","13,032,483","9,305,357","17,187,870","26,723,296","10,996,463","12,661,400","8,499,506","4,348,735","4,455,100","5,973,303","20,678,452","6,265,133","16,569,195","12,951,774","13,970,400","8,713,566","9,171,281","8,002,854","9,162,610","18,958,992","16,299,720","8,508,409","14,584,376","12,854,980","5,427,071","8,178,203","6,913,514","20,655,458","12,619,777","18,462,532","13,485,477","10,765,451","8,764,598"
336,3-methyl-2-oxobutyrate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",44526,LC/MS Neg,100000936,1465,115.04006,3715-29-5,49,C00141,HMDB00019,"3,468,011","4,330,500","1,296,701","1,599,066","3,879,025","2,614,421","2,068,440","4,112,045","1,689,514","1,385,927","6,905,353","4,209,555","14,496,145","1,609,445","1,839,943","9,946,638","2,907,983","10,411,991","4,173,384","2,607,235","2,765,476","1,938,873","4,526,682","1,107,443","8,775,130","1,148,112","1,509,832","2,419,664","4,311,057","2,683,736","3,467,281","5,471,600","15,478,613","1,152,336","4,046,234","1,518,975","1,681,829","1,280,002","1,929,053","3,724,159","5,224,028","3,248,578","6,211,011"
312,3-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,C00671,HMDB03736,"10,346,007","15,212,278","4,723,807","5,577,538","12,740,971","7,347,902","6,321,203","12,855,022","5,247,665","6,670,196","21,443,320","13,614,158","36,244,152","4,251,115","7,289,215","27,839,838","10,348,080","35,874,112","13,788,085","8,730,018","8,565,852","6,429,919","13,904,742","3,223,189","24,296,398","3,786,067","5,731,863","8,605,749","11,565,130","8,041,873","10,524,561","14,103,667","40,937,324","4,608,426","15,051,156","4,960,247","6,807,445","4,134,903","6,331,114","10,375,368","19,654,302","9,429,141","16,920,520"
1434,3-methyladipate,Lipid,"Fatty Acid, Dicarboxylate",36749,LC/MS Polar,100001765,2865,159.06628,1/3/58,12292,,HMDB00555,,,,,"315,303","67,879","236,939",,"337,058",,"710,839","385,578","1,793,200","389,906","467,538","835,186",,"196,021",,,"258,069","300,461","128,740","350,208","1,324,822","216,176",,,,,"285,957","114,450","1,987,157","262,649","221,351","250,128","313,648","260,305","158,885","645,859","1,173,640","221,706","191,849"
291,3-methylcrotonylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",31940,LC/MS Pos Early,100001149,1980,158.08117,33008-07-0,169485,,HMDB00459,"420,295",,,,"619,780","173,327","767,440",,,,"6,198,999",,"10,580,078",,"3,207,844","11,862,190","112,640",,,,,,"115,833",,"10,413,475",,,,,,"995,939",,"18,913,012",,"453,972",,,,"59,896","1,546,953","3,180,086",,"142,886"
295,3-methylglutaconate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",57747,LC/MS Polar,100002458,2700,99.04518,5746-90-7,1551553,,HMDB00522,"2,125,046","1,829,033","1,004,304","987,462","3,764,224","1,254,715","3,058,272","1,235,223","1,838,296","1,327,421","7,586,477","2,267,939","12,868,270","2,036,737","4,587,145","9,685,376","940,782","2,702,812","2,228,420","1,028,861","2,302,293","2,418,064","1,646,631","1,864,973","10,961,630","1,620,291","1,462,007","1,320,408","343,328","1,554,443","3,998,596","607,815","21,837,340","1,328,860","1,717,414","1,768,687","1,217,673","1,218,051","1,123,101","5,353,381","13,289,625","2,356,477","2,498,564"
1427,3-methylglutarate/2-methylglutarate,Lipid,"Fatty Acid, Dicarboxylate",54676,LC/MS Polar,100010834,2832,145.05063,,,,HMDB00752,"195,065","667,386","232,618","337,664","930,250",,"543,165","731,605","363,357","193,078","1,749,544","1,066,645","5,044,580","714,939","961,834","2,646,568","275,318","1,090,757","1,864,465",,"584,230","501,843","459,766","602,192","3,887,648","380,009",,"276,686","312,968","263,018","677,763","3,481,493","5,471,160","285,149",,"549,481",,"462,589","491,657","1,025,599","2,253,368","1,556,494","7,375,478"
4007,3-phenylpropionate (hydrocinnamate),Xenobiotics,Benzoate Metabolism,15749,LC/MS Neg,100000010,2860,149.0608,501-52-0,107,C05629,HMDB00764,"3,754,286","5,750,474","3,234,458","3,319,223","7,980,741","3,813,979","1,628,781","8,816,966","1,932,599","5,444,621","3,395,679","19,707,096","1,975,266","7,654,881","4,441,702","3,675,630","3,171,061","36,050,528","6,163,886","6,700,404","5,793,473","10,877,510","8,962,892","8,369,729","2,341,486","1,694,893","4,459,992","25,526,724","5,011,940","11,544,761","2,219,511","7,770,468","5,732,281","5,675,717","11,681,536","3,562,282","5,867,437","5,358,062","5,075,050","4,082,092","4,527,390","10,073,272","11,140,300"
385,3-sulfo-L-alanine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",47089,LC/MS Pos Early,382,570,170.01178,498-40-8,72886,C00506,HMDB02757,"334,195","341,032","217,651","164,126","344,930","239,085","304,069","530,453","204,215","211,788","292,739","1,326,108","276,738","235,454","253,083","241,484","216,862","786,815","1,421,142","219,811","323,332","239,765","176,862","139,199","193,151","252,516","307,343","539,323","185,693","490,734","288,061","299,312","376,069","271,412","457,137","364,323","392,226","249,310","333,136","287,693","272,854","320,733","537,599"
3722,3-ureidoisobutyrate,Nucleotide,"Pyrimidine Metabolism, Uracil containing",57549,LC/MS Pos Early,100001531,1207,147.07642,2905-86-4,160663,C05100,HMDB02031,"750,115","1,602,297","1,344,073","1,330,976","764,943","5,491,188","5,817,870","4,785,978","2,144,740","5,668,388","5,827,092","988,095","3,842,464","6,712,985","16,487,814","14,005,592","3,531,572","616,474","630,160","1,496,968","1,341,876","1,944,426","1,574,399","6,492,058","9,168,932","2,359,795","2,890,880","1,568,428","610,787","1,571,333","3,136,147","289,902","3,674,441","1,390,091","1,263,883","932,854","627,998","2,579,081","1,488,157","4,499,654","915,738","1,549,081","2,116,903"
3723,3-ureidopropionate,Nucleotide,"Pyrimidine Metabolism, Uracil containing",3155,LC/MS Pos Early,1053,875,133.06077,462-88-4,111,C02642,HMDB00026,"890,786","1,253,677","3,120,543","1,083,239","3,743,629","2,498,956","8,652,050","13,020,192","2,235,671","12,193,406","3,254,190","7,576,012","5,761,544","4,079,725","17,890,614","16,190,465","4,349,087","1,780,101","4,296,061","384,715","10,010,239","1,018,056","9,968,306","4,513,320","16,499,650","1,225,091","1,018,877","2,173,797","1,437,413","4,159,341","13,715,204","968,841","7,419,282","700,023","595,887","449,880","247,283","1,593,524","758,154","13,115,112","19,451,822","4,944,143","14,381,241"
2791,4-cholesten-3-one,Lipid,Sterol,38125,LC/MS Pos Late,100002227,2520,385.3465,601-57-0,91477,C00599,HMDB00921,"10,921,199","7,661,860","10,363,197","5,467,378","4,551,541","7,427,491","7,404,291","8,014,669","3,479,802","1,549,364","1,543,347","5,638,294","2,860,606","2,504,876","3,871,963","3,146,565","6,164,631","4,521,923","2,303,786","4,845,614","4,202,459","3,967,835","3,014,868","2,569,080","2,158,271","4,328,492","4,658,166","3,656,508","8,448,877","5,542,365","7,019,470","7,326,704","3,327,112","4,187,571","2,388,345","3,295,419","4,332,188","2,982,400","6,781,427","3,296,877","4,865,886","3,972,562","3,449,535"
456,4-guanidinobutanoate,Amino Acid,Guanidino and Acetamido Metabolism,15681,LC/MS Pos Early,100000096,2320,146.09241,463-003;463-00-3,500,C01035,HMDB03464,"5,296,868","5,082,717","2,024,355","8,947,334","7,029,218","2,712,995","7,480,455","1,665,465","920,755","957,933","31,255,208","4,688,128","51,925,232","1,533,988","18,459,652","55,675,668","978,046","7,905,992","1,772,969","1,965,257","1,334,618","2,626,847","2,266,751","2,676,304","57,864,988","1,079,727","4,141,727","4,239,929","1,539,179","2,729,898","11,435,207","1,854,619","83,691,784","5,007,151","6,492,449","1,958,187","3,768,473","1,859,574","1,642,153","19,486,832","42,746,868","2,223,031","4,072,980"
3940,4-hydroxybenzoate,Xenobiotics,Benzoate Metabolism,21133,LC/MS Polar,100000862,1305,137.02441,99-96-7,135,C00156,HMDB00500,"1,971,223","1,112,045","891,835","833,859","3,881,772","1,038,008","1,884,060","495,656","901,168","740,719","2,564,904","786,540","3,425,913","1,801,277","1,714,401","3,551,135","643,233","1,076,069","744,746","1,554,678","413,744","998,461","487,675","885,773","3,531,485","1,421,299","2,406,382","1,962,815","557,061","958,522","1,429,759","411,019","6,547,038","2,473,900","1,741,822","1,718,801","1,405,802","812,265","1,352,201","1,678,289","5,069,714","589,503","602,164"
4495,4-hydroxycinnamate,Xenobiotics,Food Component/Plant,36770,LC/MS Neg,100001675,1457,163.04006,501-98-4,637542,C00811,HMDB02035,"1,435,683","1,346,987","2,167,000","2,162,050","1,430,586","1,380,498","1,598,505","785,703","752,356","1,370,954","1,454,625","735,027","1,716,402","930,742","1,588,302","2,363,084","850,951","2,228,021","2,908,288","3,924,700","866,126","950,190","650,026","777,124","1,219,414","605,898","826,636","1,632,977","1,538,943","1,142,547","1,052,805","975,062","1,616,179","2,186,545","1,474,630","1,097,319","898,084","1,454,325","2,477,940","1,703,011","2,249,032","1,555,927","886,774"
202,4-hydroxycinnamate sulfate,Amino Acid,Tyrosine Metabolism,48410,LC/MS Neg,100006095,1000,242.99688,376374-66-2,6070438,,,"185,569",,,,"333,513",,"365,577",,,,"2,289,242",,"4,070,956",,"1,573,267","6,959,247",,,,"18,773",,,,,"3,588,024",,"16,027","25,900",,,"262,623",,"14,301,953",,"56,825",,,,,"1,071,375","2,498,971",,
3924,4-hydroxyhippurate,Xenobiotics,Benzoate Metabolism,35527,LC/MS Neg,100001423,1475,194.04588,2482-25-9,151012,,HMDB13678,"461,598",,,,"657,295","255,084","559,604",,,,"2,441,513",,"5,688,405",,"1,431,105","5,878,838",,,,,,,,"32,777","4,391,193",,,,,,"924,282",,"7,926,096",,"237,526",,,,,"1,485,469","2,622,558",,
3928,4-hydroxymandelate,Xenobiotics,Benzoate Metabolism,1568,LC/MS Neg,1115,772.7,167.03498,7198-10-9;184901-84-6,328,C03198,HMDB00822,"240,224","261,418","118,900","195,467","346,550","264,913","460,433","248,498","268,937","183,206","855,278","374,574","1,111,514","252,144","471,837","1,045,914","90,385","206,218","103,683","155,998","196,537","166,561","119,699","107,228","1,063,539","216,044","206,872","292,568","218,560","238,963","493,807","210,654","1,876,719","344,827","221,180","235,332","284,599","77,332","106,862","554,760","1,063,861","188,275","192,495"
141,4-hydroxyphenylacetate,Amino Acid,Phenylalanine Metabolism,541,LC/MS Neg,144,1361,151.04007,156-38-7,127,C00642,HMDB00020,"2,059,216","2,957,300","1,258,591","1,248,574","2,761,574","5,861,926","3,203,957","4,290,528","329,023","1,564,924","3,409,343","12,929,323","2,892,763","7,828,958","3,006,036","2,228,159","1,279,727","2,288,900","5,706,329","5,309,524","4,306,208","7,444,728","4,123,656","6,132,467","5,106,115","2,047,639","8,096,052","13,946,337","2,266,627","1,140,857","1,361,517","3,887,136","5,631,054","11,886,538","2,902,214","2,601,699","2,734,128","1,021,667","3,150,316","2,652,390","8,519,377","1,253,592","2,570,089"
155,4-hydroxyphenylpyruvate,Amino Acid,Tyrosine Metabolism,1669,LC/MS Neg,1141,1690,179.03498,156-39-8,979,C01179,HMDB00707,"1,116,096","2,559,782","697,999","818,886","1,474,495","476,704","530,383","1,738,425","430,624","788,156","1,001,789","2,546,728","2,707,906","326,376","486,764","1,197,373","1,607,156","4,285,979","2,720,867","1,203,636","1,560,536","533,296","2,101,179","244,365","999,456","385,266","307,828","337,844","2,032,090","836,773","1,704,838","3,427,998","3,879,179","321,767","683,284","311,484","398,407","210,267","471,118","662,898","900,709","1,334,267","4,703,066"
87,4-imidazoleacetate,Amino Acid,Histidine Metabolism,32349,LC/MS Pos Early,100001207,2055,127.05021,645-65-8,96215,C02835,HMDB02024,"1,165,731","2,520,872","832,378","1,733,490","2,347,758","1,024,332","1,882,197","1,139,448","147,280","629,356","3,925,334","1,919,749","3,535,960","1,854,134","3,351,293","3,818,789","610,220","2,196,644","854,955","1,500,667","1,201,940","435,391","338,118","318,738","3,133,677","895,157","1,373,982","937,996","521,595","1,168,258","2,634,730","788,141","7,135,845","1,061,612","821,009","1,892,758","793,382","1,020,594","790,036","4,059,848","5,809,238","636,309","1,022,378"
276,4-methyl-2-oxopentanoate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",22116,LC/MS Neg,100000551,2170,129.05571,816-66-0,70,C00233,HMDB00695,"14,072,790","22,086,260","6,524,859","7,729,965","17,718,624","8,654,497","7,882,065","14,070,526","8,027,111","5,787,990","31,662,416","15,814,577","53,314,672","5,246,523","11,074,212","42,177,340","14,575,518","49,363,832","19,713,700","11,328,291","10,822,517","8,623,232","19,728,024","4,465,660","35,217,532","5,403,749","7,592,653","11,290,281","14,010,064","9,753,266","15,474,220","17,069,364","69,641,624","6,211,314","15,981,820","6,279,064","8,606,491","4,846,420","7,852,164","13,485,424","27,257,196","12,109,977","21,349,634"
3955,4-methylcatechol sulfate,Xenobiotics,Benzoate Metabolism,46146,LC/MS Neg,100004111,2665,203.00196,,,,,,,,,"129,676",,"39,172",,,,"697,783",,"2,651,620",,"397,644","972,905",,,,,,,,,"2,232,229",,,,,,"69,447",,"3,968,889",,,,,,,"176,109","315,992",,
1546,4-methylhexanoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),62736,LC/MS Neg,100020632,3550,186.11356,,,,,"38,887",,"103,961",,"46,988",,"249,333",,,,"1,086,685",,"1,232,030",,"898,086","1,801,330",,,,,,,,,"1,533,090",,,,,,"123,808",,"3,585,989",,"73,900",,,,,"270,655","969,242",,
353,4-methylthio-2-oxobutanoate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",40732,LC/MS Neg,100003712,1635,147.01213,583-92-6,473,C01180,HMDB01553,"174,020","343,150","77,467","185,123","243,542","116,729","57,992","178,890","47,135","55,095","122,687","362,039","438,888","31,630","50,890","245,940","184,032","1,294,230","546,126","172,464","158,870","77,322","184,423","46,670","178,913","26,050","58,987","80,195","232,068","109,257","189,469","340,937","524,564","39,850","126,723","43,991","43,400","25,143","53,107","98,042","194,090","133,803","442,481"
5142,4-thiouracil,Xenobiotics,Chemical,22117,LC/MS Neg,100000805,1345,126.99715,591-28-6,2734394,,,"106,558","510,545","204,859","113,688","270,539","133,094","117,786","1,295,164","81,667","141,874","76,738","1,686,116","171,747","76,892","47,358","78,931","134,085","1,159,502","941,178","244,740","538,707","136,025","590,013","80,322","135,105","71,735","41,088","210,003","531,760","526,913","328,230","1,277,322","191,628","89,677","108,690","76,913","95,664","55,853","152,446","137,231","126,066","572,859","2,678,117"
3970,4-vinylphenol sulfate,Xenobiotics,Benzoate Metabolism,36098,LC/MS Neg,100001755,3320,199.00705,2628-17-3,6426766,C05627,HMDB62775,"53,280",,,,"135,188",,"171,733",,,,"508,558",,"1,382,883",,"412,246","1,669,954",,,,,,,,,"1,247,897",,,,,,"315,097",,"3,266,135",,,,,,,"153,976","315,523",,
3889,5-(2-Hydroxyethyl)-4-methylthiazole,Cofactors and Vitamins,Thiamine Metabolism,27673,LC/MS Pos Early,100000098,2310,144.04777,137-00-8,1136,C04294,,"841,267","912,340","646,554","806,049","784,434","3,349,947","3,562,366","2,120,364","765,842","3,539,577","2,100,750","4,367,953","950,596","2,923,363","3,904,976","1,884,348","370,832","538,971","427,353","820,422","3,970,193","2,038,423","2,406,384","2,254,423","1,571,107","1,370,139","2,460,386","3,480,143","1,890,623","2,461,230","2,543,657","1,794,205","536,477","2,016,994","1,976,757","2,395,871","1,870,999","1,685,560","2,292,141","1,375,657","1,249,817","3,524,250","5,834,585"
3707,"5,6-dihydrouridine",Nucleotide,"Pyrimidine Metabolism, Uracil containing",61833,LC/MS Neg,100001425,1119,245.07791,5/4/27,94312,,,"2,004,770","2,834,538","1,817,938","1,350,403","2,215,212","2,268,931","2,515,456","4,728,216","777,088","1,916,523","4,426,116","6,123,344","4,521,519","1,436,731","4,393,971","4,587,678","437,192","2,929,036","4,050,235","931,108","3,425,369","2,522,146","3,338,914","1,872,036","5,422,062","568,342","2,090,547","4,361,268","1,842,975","2,782,108","2,644,458","2,993,712","8,069,437","1,394,174","2,342,050","1,753,399","1,375,686","1,636,731","2,484,737","2,337,385","7,272,511","3,437,278","8,334,721"
123,5-aminovalerate,Amino Acid,Lysine Metabolism,18319,LC/MS Pos Early,100000454,2220,118.08626,660-88-8,138,C00431,HMDB03355,"207,930,688","232,652,176","79,914,168","237,411,440","317,103,008","54,441,092","704,018,432","112,910,048","75,168,368","42,959,984","193,157,504","93,071,312","98,045,608","584,006,016","98,821,504","206,842,416","334,754,304","118,153,432","60,930,736","277,992,608","40,688,288","70,970,288","53,911,776","39,194,732","147,502,048","275,701,888","486,517,984","327,762,048","31,279,342","61,033,900","22,019,296","22,210,528","331,439,936","463,899,904","125,632,584","162,136,720","267,734,480","31,946,650","199,953,440","181,703,952","314,981,312","43,731,356","63,271,136"
1677,5-hydroxyhexanoate,Lipid,"Fatty Acid, Monohydroxy",31938,LC/MS Neg,100001148,1267,131.07136,44843-89-2,170748,,HMDB00525,"498,969","371,564","152,438","263,942","423,938","464,978","288,022","528,091","256,253","333,608","707,764","1,217,089","580,559","420,325","566,236","455,690","259,534","783,090","544,926","478,695","359,331","593,479","485,037","548,722","508,235","204,611","572,158","505,367","258,839","351,227","239,078","391,512","909,432","417,729","807,016","642,166","583,802","338,833","695,345","335,852","659,692","479,651","830,977"
247,5-hydroxyindoleacetate,Amino Acid,Tryptophan Metabolism,437,LC/MS Pos Early,71,1893,192.06552,54-16-0,1826,C05635,HMDB00763,"386,921","358,027","264,959","421,973","515,433","1,184,459","872,218","1,118,599","247,084","317,191","1,390,800","927,497","1,569,591","872,909","871,653","1,783,285","355,181","323,457","261,881","656,868","771,201","486,415","414,392","535,874","1,386,613","382,345","323,726","644,495","322,962","502,855","701,242","380,814","2,363,998","441,427","386,166","503,743","348,603","379,184","449,577","1,225,607","2,094,798","508,174","417,605"
3747,5-methyl-2'-deoxycytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",38159,LC/MS Pos Early,100002300,2303,242.11354,838-07-3,440055,C03592,HMDB02224,"224,210","451,158","179,304","173,835","411,919","687,476","546,240","461,068","255,637","359,113","606,606","1,969,762","441,914","415,458","599,279","590,387","132,445","380,156","347,393","223,822","439,133","741,887","812,020","656,264","668,940","316,677","889,752","917,715","425,274","633,947","462,983","560,351","611,484","397,165","710,782","311,399","571,709","239,094","609,029","404,631","541,645","523,847","866,446"
3741,5-methylcytosine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",21106,LC/MS Pos Early,1049,2195,126.06619,58366-64-6,65040,C02376,HMDB02894,"75,146","150,663","124,505","103,826","335,557","546,915","689,363","478,685","365,169","569,582","841,767","127,541","1,052,952","378,204","693,298","2,078,024","437,243","477,339","263,657","478,015","367,018","359,987","273,146","422,395","681,128","963,558","1,136,025","291,162","301,619","474,728","268,821","160,344","2,365,262","218,734","380,963","122,886","153,867","131,380","378,505","723,848","454,013","404,968","416,501"
446,5-methylthioadenosine (MTA),Amino Acid,Polyamine Metabolism,1419,LC/MS Pos Early,212,2752,298.09684,2457-80-9,439176,C00170,HMDB01173,,,,,,,,,,,"190,975","1,515,822",,,"212,816","383,201",,"181,324",,,"631,285",,,,"410,780",,,"37,356",,"81,863",,,"750,351",,,,,,,,"181,278",,"462,514"
358,5-methylthioribose**,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",62100,LC/MS Pos Early,100002103,790,181.05291,23656-67-9,494,,HMDB01087,,,,,"97,199",,"127,834",,,,"573,536",,"1,198,098",,"517,433","991,155",,,,,,,,,"935,739",,,,,,"199,819",,"1,626,084",,,,,,,"415,012","1,236,736",,
3709,5-methyluridine (ribothymidine),Nucleotide,"Pyrimidine Metabolism, Uracil containing",35136,LC/MS Neg,100001446,1778.1,257.07791,1463-10-1,445408,,HMDB00884,"546,025","401,378","164,585","101,694","212,514","67,640","283,260","536,336","112,592","319,387","183,405","2,930,657","147,311","180,301","128,026","145,590",,"61,025","156,557","31,101","342,515","307,564","427,807","102,830","189,418","115,958","171,895","1,666,727","477,047","499,525","275,698","766,858","128,071","242,918","176,020","251,589","245,453","387,055","448,310","110,314","891,068","251,923","456,432"
469,5-oxoproline,Amino Acid,Glutathione Metabolism,1494,LC/MS Neg,1021,738.5,128.03531,98-79-3,7405,C01879,HMDB00267,"4,800,743","4,845,516","4,694,712","3,657,193","5,102,143","4,738,267","5,935,817","10,539,342","2,216,633","4,658,424","5,999,489","11,773,090","8,956,730","3,448,200","5,737,228","11,893,621","5,424,405","12,088,883","7,382,778","3,932,078","13,994,401","4,325,784","9,954,565","4,117,793","7,868,316","2,842,564","2,924,417","9,809,467","4,827,927","5,795,984","10,136,992","6,688,055","10,595,213","2,567,961","3,319,386","2,481,959","3,039,516","2,672,910","3,802,271","6,316,481","8,367,755","6,379,887","13,938,608"
3000,6-beta-hydroxylithocholate,Lipid,Secondary Bile Acid Metabolism,36807,LC/MS Neg,100001625,4830,391.28538,668-49-5,5283821,C15515,HMDB00811,"3,716,467","2,459,034","1,249,036","4,649,837","1,422,920","11,292,464","5,383,984","9,562,284","1,125,837","1,366,566","765,398","3,665,640","2,302,534","2,867,688","4,331,220","3,618,724","1,273,080","2,038,774","1,378,435","1,437,688","2,664,782","2,904,620","2,218,979","3,390,504","2,681,340","2,148,019","7,537,571","2,454,066","4,606,130","5,835,136","3,483,582","3,870,980","5,562,520","6,073,678","1,210,775","2,601,390","3,474,653","4,352,727","16,239,528","4,653,264","2,897,516","3,658,078","6,011,795"
5156,6-hydroxyindole sulfate,Xenobiotics,Chemical,48698,LC/MS Neg,100006260,2498,212.0023,,,,,,,,,,,"22,332",,,,"101,064",,"358,783",,"74,758","178,686",,,,,,,,,"444,904",,,,,,,,"702,748",,,,,,,"91,020","220,844",,
3021,6-oxolithocholate,Lipid,Secondary Bile Acid Metabolism,46336,LC/MS Neg,100001068,5033,389.26973,2393-61-5,164960,,,"20,195,548","12,617,937","5,986,183","7,744,805","2,862,356","7,280,161","4,758,820","11,769,062","1,292,653","1,528,734","373,409","8,151,871","3,453,170","2,286,196","2,913,832","1,939,815","1,562,913","8,438,898","5,061,826","2,796,018","4,301,458","6,142,055","8,868,544","3,617,550","1,209,488","2,645,185","5,423,660","21,503,216","28,926,918","6,297,248","9,044,872","21,615,556","3,935,761","6,591,115","2,428,079","1,606,553","3,333,008","5,849,761","12,172,049","5,720,255","4,857,457","13,554,308","17,252,080"
120,6-oxopiperidine-2-carboxylate,Amino Acid,Lysine Metabolism,43231,LC/MS Neg,100004499,965,142.05096,34622-39-4,3014237,,HMDB61705,"297,680","193,452","70,429","183,450","155,438","160,433","126,412","194,595","78,023","38,612","157,095","528,598","301,163","52,545","128,071","361,724","124,727","550,537","271,049","141,288","265,563","52,714","153,632","62,016","181,883","26,617","168,035","389,035","140,044","101,343","204,327","508,033","677,623","133,551","162,739","139,679","83,492","293,567",,"172,087","352,792","363,686","485,510"
3019,"7,12-diketolithocholate",Lipid,Secondary Bile Acid Metabolism,31906,LC/MS Neg,100001070,4215,403.24899,517-33-9,3080560,,,"236,087","157,396","27,870","83,876","216,878","130,590","1,508,619","360,369","30,224","117,184","72,888",,"38,478","2,063,968","293,480","307,109",,"53,689",,,"309,698","60,592","45,328","36,548","302,898","100,383","252,705",,"202,559","273,065","94,675","58,236","339,189","72,701","28,947",,"108,586","145,594","411,552",,"100,258","81,770","48,601"
2778,7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca),Lipid,Sterol,36776,LC/MS Neg,100001609,5288.1,429.30103,115538-85-7,3081085,C17337,HMDB12458,,,,,,"197,749","200,240","170,045","51,449",,"44,710",,"66,622",,,"58,893",,"78,967","53,538",,"183,616",,,,,"130,805",,,"420,167","239,712","162,016","261,374","93,516","98,455",,,,,"220,729",,"73,186",,"96,458"
3035,7-ketodeoxycholate,Lipid,Secondary Bile Acid Metabolism,31904,LC/MS Neg,100001063,4821,405.26464,911-40-0,188292,,HMDB00391,"11,860,367","7,737,416","6,128,045","15,687,188","15,822,476","41,005,728","128,846,488","56,089,576","8,898,050","11,852,841","6,039,989","8,000,470","9,453,514","75,580,152","34,683,456","33,325,760","3,933,180","7,338,591","2,310,159","4,382,700","24,081,816","10,386,094","11,804,906","16,040,185","25,608,614","13,535,704","35,487,392","13,074,200","25,082,216","47,338,312","13,840,249","11,980,192","26,083,146","14,138,064","9,970,443","8,950,657","15,756,761","15,381,988","32,439,830","16,527,797","15,318,827","10,335,787","8,752,232"
3673,7-methylguanine,Nucleotide,"Purine Metabolism, Guanine containing",35114,LC/MS Pos Early,100001456,2175,166.07234,578-76-7,11361,C02242,HMDB00897,"4,393,228","5,182,288","3,575,677","3,397,987","6,525,892","8,628,198","17,370,448","12,472,859","2,318,673","7,902,456","25,671,240","9,478,629","20,425,460","8,429,466","15,053,255","23,290,948","2,708,656","8,731,450","7,333,045","5,583,243","9,660,695","5,626,974","8,094,979","5,057,433","22,101,660","1,983,005","5,735,324","8,651,986","4,911,446","7,426,285","12,816,194","6,273,459","35,988,704","4,378,215","5,430,859","5,725,071","5,012,702","3,433,530","5,895,123","10,505,409","18,225,104","6,746,887","11,692,093"
1708,"9,10-DiHOME",Lipid,"Fatty Acid, Dihydroxy",38399,LC/MS Neg,179,5180,313.23843,263399-34-4,9966640,C14828,HMDB04704,"862,888","905,679","1,473,560","1,077,731","1,101,949","359,744","1,068,900","1,140,749","1,262,437","1,738,260","558,748","1,689,440","1,013,807","1,131,860","1,894,065","1,252,073","1,627,100","2,197,403","1,983,854","649,805","3,562,481","638,718","4,337,334",,"612,078","1,379,813","626,439","765,705",,"1,357,472","1,286,626","2,610,376","1,418,339","508,929","834,375","654,885","765,260","685,544","657,419","919,641","446,924","1,070,364","1,083,242"
1229,aconitate [cis or trans],Energy,TCA Cycle,46173,LC/MS Neg,100001359,580,173.00916,,,,,"7,101,649","243,135","409,442","86,604","12,495,521","661,516","4,057,680","221,817","73,623","114,667","34,756,364","231,778","44,442,144","233,528","16,171,156","62,055,032","326,075","90,197","285,786","147,464","145,811","240,881","127,639","121,222","20,787,164","161,035","146,208","126,030","67,828","131,839","4,203,070","139,614","85,739,592","164,760","2,883,134","268,685","66,963","135,699","288,180","13,236,920","39,815,792","108,556","157,030"
3637,adenine,Nucleotide,"Purine Metabolism, Adenine containing",554,LC/MS Pos Early,880,2221,136.06178,73-24-5,190,C00147,HMDB00034,"24,880,738","7,524,641","3,831,100","3,860,550","4,592,905","126,776,480","90,416,232","45,210,540","41,068,448","100,765,616","122,930,024","14,633,438","73,866,224","88,194,992","187,321,184","125,935,424","94,330,808","78,406,328","18,158,784","72,897,208","68,763,688","77,047,688","66,535,392","136,347,296","116,746,496","35,301,716","95,054,824","68,274,976","25,057,124","127,983,008","63,864,576","19,924,224","94,881,808","63,865,112","124,409,216","54,591,812","65,262,480","46,049,772","86,221,888","90,982,280","54,163,904","70,920,736","45,972,744"
3636,adenosine,Nucleotide,"Purine Metabolism, Adenine containing",555,LC/MS Pos Early,798,2169,268.10404,58-61-7,60961,C00212,HMDB00050,"2,324,481","733,989","174,833","492,742","941,492","2,216,583","4,049,629","2,331,969","1,938,452","2,995,847","2,725,049","3,818,008","1,896,434","2,541,876","2,419,757","3,731,152","619,668","1,220,364","800,609","987,157","2,826,979","3,480,106","2,475,874","1,474,351","1,799,723","2,049,668","2,879,730","14,240,030","1,760,455","4,832,024","2,067,982","2,291,978","1,942,214","7,606,060","3,241,603","6,890,013","3,856,652","5,431,942","8,929,909","2,495,776","14,639,897","1,897,228","1,815,792"
1430,adipate (C6-DC),Lipid,"Fatty Acid, Dicarboxylate",21134,LC/MS Polar,100000863,3000,145.05063,124-04-9,196,C06104,HMDB00448,"908,193","772,059","554,227","542,387","1,580,267","307,643","885,027","327,496","379,704",,"1,655,693","1,120,543","3,962,384","666,017","851,603","2,974,077",,"1,415,397","1,088,668","430,658","509,245","463,545","479,113","505,110","2,796,455","862,174","493,487","508,936","276,828","448,549","843,546","552,291","7,234,441","715,818","499,680","625,376","537,078","445,001","654,254","1,753,313","3,124,335","582,813","1,950,670"
1590,adipoylcarnitine (C6-DC),Lipid,Fatty Acid Metabolism(Acyl Carnitine),52988,LC/MS Pos Early,100006614,2570,290.15982,,71296139,,HMDB61677,"46,154",,,,,,"162,577",,,,"352,159",,"412,897","409,248","288,401","458,768",,,,,"107,464",,,,"324,061",,,,,,"94,252","11,223","641,657",,,,,,,"237,591","678,137",,
1343,adrenate (22:4n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32980,LC/MS Neg,100001193,5678,331.26425,2091-25-0,5497181,C16527,HMDB02226,"1,974,129",,"2,281,126","2,677,435","6,853,252","4,519,547","18,045,692","4,451,921",,"3,374,549",,,,"2,803,109",,,,"2,179,217","21,694,332","3,077,033",,"3,306,085","6,053,310","3,403,249",,,,"3,660,152","7,388,074","7,187,041",,"5,282,286",,"2,175,851","12,652,138","8,496,742","1,956,311","5,794,054","6,061,872","4,326,039",,"4,659,009","5,492,461"
4171,afromosin,Xenobiotics,Food Component/Plant,35653,LC/MS Pos Late,100001648,991,299.0914,550-79-8,5281704,C10199,,"253,091","94,040","215,270","409,378","646,748","97,925","467,657","97,964","335,076","87,240","559,787","51,452","435,704","396,481","337,490","475,548","364,778","143,041","64,850","523,295",,"196,184","58,079","236,050","892,950","186,319","333,635","81,080","81,514","84,436","131,530",,"771,832","418,241","401,062","672,081","195,601","258,007","453,960","306,823","687,759","119,218",
434,agmatine,Amino Acid,Polyamine Metabolism,15496,LC/MS Pos Early,100000103,3057,131.12913,2482-00-0,199,C00179,HMDB01432,"150,209","210,738","148,464","198,776","168,867","75,235","101,320","93,222",,"98,884","95,395","145,839","61,370","84,923","132,452","128,092","153,641","202,527","141,642","115,336","105,679","132,966","128,340","121,355","70,833","148,137","78,281","132,562","94,540","144,611","67,215","73,220","85,263","153,527","98,526","169,868","120,966","102,954","97,006","152,411","119,744","87,223","50,796"
28,alanine,Amino Acid,Alanine and Aspartate Metabolism,1126,LC/MS Pos Early,811,1700,90.05496,56-41-7,5950,C00041,HMDB00161,"555,194,688","706,684,800","571,817,856","523,902,272","674,847,808","237,713,904","275,853,152","448,131,456","264,729,328","298,813,376","248,799,984","589,857,664","286,006,848","243,260,144","284,088,512","239,389,776","586,744,512","993,792,128","927,632,704","606,454,400","497,094,912","284,208,064","571,109,376","227,528,784","190,734,896","298,731,328","311,258,368","571,910,592","367,938,688","347,030,688","341,570,848","425,700,096","257,838,368","324,684,608","382,943,776","281,475,168","362,081,440","195,707,936","300,266,528","275,126,080","295,739,488","396,588,128","620,269,440"
549,alanylleucine,Peptide,Dipeptide,37093,LC/MS Pos Early,100001890,3055,203.13902,1638-60-4,259583,,HMDB28691,"1,796,459","7,974,670","6,481,170","5,001,490","5,821,892","431,518","1,108,471","526,826","1,902,248","759,149","1,646,649","3,621,639","2,131,735","334,672","3,505,886","2,942,420","4,650,662","12,062,243","13,192,852","4,380,731","1,130,446","1,464,754","1,479,465","624,212","462,769","4,010,194","3,382,803","708,537","801,329","715,746","1,756,546","947,756","2,956,343","867,462","1,134,280","691,267","2,559,878","239,822","633,097","460,089","2,496,684","1,950,340","3,163,357"
3624,allantoic acid,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",33434,LC/MS Polar,218,2960,175.04728,99-16-1,203,C00499,HMDB01209,,,,,"90,496","148,293","886,052",,,,"632,799",,"2,445,397",,"223,285","846,882",,,,,,,,,"6,157,042",,,,,,"2,448,120",,"6,481,958",,,,,,,"441,978","2,381,336",,
3623,allantoin,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1107,LC/MS Polar,1002,1672,157.03671,97-59-6,204,C02350,HMDB00462,"20,716,770","496,151","1,958,101","297,079","39,025,696","7,261,455","51,591,448","997,616","151,951","458,699","114,804,008","278,038","229,133,824","1,091,430","85,738,032","170,014,736","975,761","341,789","344,031","321,120","203,261","1,575,547","767,395","397,332","196,017,680","489,229","1,114,505","245,865","328,583","529,694","54,546,476","150,129","375,727,648","691,544","9,278,176","646,021","582,229","449,557","1,058,564","88,913,936","220,121,184","307,436","152,745"
18,allo-threonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",15142,LC/MS Polar,100000272,2511.1,118.05096,28954-12-3,99289,C05519,HMDB04041,"416,813","268,941","139,962","132,511","262,530","417,479","536,809","781,894","345,343","156,780","388,823","747,386","350,139","501,907","529,235","679,248","860,968","1,040,835","1,309,230","335,134","996,690","367,187","448,693","1,032,713","570,600","360,695","378,730","340,921","139,408","413,953","613,022","365,125","731,420","181,707","362,238","209,192","162,295","353,499","205,460","379,257","394,360","533,848","778,166"
279,alpha-hydroxyisocaproate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",22132,LC/MS Neg,100000706,1840,131.07136,10303-64-7,83697,C03264,HMDB00746,"1,739,100","1,855,384","1,511,405","441,941","2,903,758","508,708","3,037,072","1,609,923","2,005,048","1,373,007","3,259,598","2,217,357","3,006,685","4,569,032","7,338,767","6,547,689","7,098,024","3,485,438","12,546,118","6,345,748","1,466,705","675,909","811,373","1,324,631","2,848,427","3,873,816","1,589,740","1,678,756","1,629,695","1,125,256","1,099,120","1,728,200","5,539,000","2,144,772","1,632,628","1,397,964","1,442,976","368,963","638,919","2,340,833","1,624,572","4,586,289","4,935,312"
313,alpha-hydroxyisovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",46537,LC/MS Polar,100001300,1052,117.05571,600-37-3,99823,,HMDB00407,"6,727,632","6,879,053","3,282,175","3,093,138","10,316,856","4,168,000","12,952,112","7,764,010","7,054,745","4,879,415","16,825,590","9,201,560","13,264,046","32,233,258","31,125,856","30,182,660","22,309,420","20,345,592","28,566,770","20,236,296","7,245,239","5,051,619","5,224,973","9,602,927","13,742,516","10,251,770","9,395,637","15,457,078","6,223,222","5,636,447","8,924,179","6,312,076","21,547,868","11,248,716","8,669,413","10,281,095","11,283,028","2,815,127","3,328,647","10,037,754","8,354,453","13,139,978","15,211,263"
364,alpha-ketobutyrate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",4968,LC/MS Polar,796,940,101.02442,600-18-0,58,C00109,HMDB00005,"446,299",,,"337,489","442,011","1,296,706","1,130,685","890,360",,"221,545","319,109","304,348","1,980,567","737,184",,"867,704","475,791","1,820,649","1,178,664",,"1,306,380","714,364","3,349,139","356,756",,"200,981","520,040","1,599,686","1,184,166","326,461","1,214,506","833,264","1,014,486","545,303","1,755,666","176,577","585,603","241,918","307,074","652,396","1,281,041","339,222","325,599"
44,alpha-ketoglutaramate*,Amino Acid,Glutamate Metabolism,62101,LC/MS Polar,100002397,1916,144.03023,18465-19-5,,,,"29,187,590","18,349,256","12,739,784","26,080,934","34,238,456","15,122,606","21,170,538","14,597,998","10,910,934","5,835,183","19,949,784","29,199,992","62,556,120","8,881,401","14,033,605","40,965,356","11,842,771","94,772,272","19,844,936","18,940,692","10,643,355","15,819,080","14,735,605","9,967,539","43,398,488","8,946,893","13,179,072","15,869,052","12,452,858","11,779,061","32,870,550","10,918,869","82,372,248","14,860,110","30,636,324","15,617,222","18,954,652","18,543,724","16,568,836","32,510,446","65,107,832","16,579,589","19,916,766"
1233,alpha-ketoglutarate,Energy,TCA Cycle,528,LC/MS Polar,93,2700,145.01425,305-72-6;328-50-7;22202-68-2,51,C00026,HMDB00208,"56,361,464","86,841,984","23,683,884","27,690,668","62,373,240","59,200,748","36,106,316","106,768,880","28,203,718","25,900,188","290,704,480","243,717,696","1,023,797,504","31,491,944","56,917,392","827,581,952","74,887,864","232,010,832","189,786,192","41,496,464","141,177,008","32,406,268","128,046,944","31,716,934","702,821,184","16,730,664","26,752,076","49,621,612","129,021,168","75,321,728","101,958,152","225,066,352","1,434,722,048","23,067,532","66,762,836","25,773,768","33,577,640","28,077,010","51,455,784","93,286,696","145,180,624","130,646,136","536,135,456"
2978,alpha-muricholate,Lipid,Primary Bile Acid Metabolism,34092,LC/MS Neg,100001280,4765,407.28029,2393-58-0,3083761,C17647,HMDB00506,"7,138,683","8,294,106","6,258,485","17,558,504","9,754,146","102,789,432","53,669,640","82,814,424","4,268,410","7,989,465","7,065,827","8,355,873","20,772,478","40,855,300","29,350,772","31,995,924","3,228,568","4,659,278","1,164,544","2,542,690","36,570,952","21,399,196",,"17,519,736","32,084,068","8,596,567","38,627,920","15,135,642","31,036,968","54,864,580","29,109,440","12,145,807","30,864,824","21,667,060","6,475,786","9,416,544","19,512,824","25,808,512","81,625,728","35,786,996","14,716,826","15,271,894","16,306,719"
3829,alpha-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,1561,LC/MS Pos Late,1105,2522,430.37818,59-02-9;10191-41-0,14985,C02477,HMDB01893,"143,262,320","119,516,096","148,365,360","128,154,856","128,753,552","111,679,040","115,013,992","113,421,912","100,412,512","103,383,240","112,833,360","129,323,224","108,371,984","124,583,328","115,588,112","107,776,816","126,682,968","113,687,592","87,449,520","85,871,056","95,256,704","109,057,624","109,738,072","118,965,040","110,334,176","101,257,744","111,066,920","98,071,736","105,015,616","113,721,312","115,110,416","91,981,048","129,014,672","119,612,840","112,408,552","116,537,264","90,358,176","111,013,912","114,318,496","107,752,872","108,755,824","108,428,144","73,588,336"
3830,alpha-tocopherol acetate,Cofactors and Vitamins,Tocopherol Metabolism,38288,LC/MS Pos Late,100002328,2702,490.42548,7695-31-2,2117,C13202,HMDB34227,"4,035,819","3,246,675","7,840,962","4,971,496","3,934,419","1,788,105","3,177,463","2,472,590","9,107,255","4,255,487","2,651,724","3,531,504","3,160,883","3,082,868","6,006,273","7,026,487","4,760,651","3,955,340","2,947,290","1,659,995","1,696,444","3,059,029","2,756,815","3,324,211","2,029,305","6,533,690","4,387,800","1,751,462","3,922,942","5,439,080","6,171,342","4,025,618","2,797,051","2,023,110","4,161,229","3,362,532","2,630,349","5,025,485","3,532,472","2,660,297","2,592,243","4,731,327","2,514,700"
3835,alpha-tocotrienol,Cofactors and Vitamins,Tocopherol Metabolism,37502,LC/MS Pos Late,100001979,1986,424.3336,58864-81-6,5282347,C14153,HMDB06327,"909,690","881,788","1,191,332","1,039,256","1,236,416","844,106","854,205","822,233","1,435,298","832,216","991,830","1,207,983","1,187,287","1,334,141","1,155,892","1,145,880","908,555","1,044,380","812,747","624,419","645,489","1,350,096","1,195,608","1,308,439","1,216,428","1,363,747","1,146,446","763,986","990,002","1,147,362","1,330,825","859,009","1,513,229","936,162","963,710","812,993","676,083","931,583","662,790","983,995","779,240","1,120,704","711,186"
3629,adenosine 5'-monophosphate (AMP),Nucleotide,"Purine Metabolism, Adenine containing",32342,LC/MS Pos Early,209,1013,348.07037,149022-20-8,6083,C00020,HMDB00045,"716,303","167,901","345,332","543,869","287,720","148,098","400,914","176,627","320,519","226,528","277,164","420,127","160,327","168,994","240,363","330,502","354,041","72,622","103,052","117,132","252,375","457,710","228,671","192,234","255,839","268,718","98,658","386,300","95,223","425,103","273,085","111,645","364,665","118,974","211,984","485,804","187,033","156,280","208,083","177,639","314,510","254,891","189,138"
81,anserine,Amino Acid,Histidine Metabolism,15747,LC/MS Pos Early,100000044,2924,241.12952,10030-52-1,112072,C01262,HMDB00194,"101,707","134,907","93,990","127,606","131,717","71,413","89,606","147,708","30,557","123,323","170,570","496,099","210,186","137,409","129,201","204,819","56,471","149,617","112,295","57,182","137,798",,"37,146","62,498","130,586","38,658","135,936","260,632","94,776","184,396","103,973","177,743","308,181","106,593","141,527","141,751","199,722","68,000","67,093","123,250","242,420","127,224","296,905"
236,anthranilate,Amino Acid,Tryptophan Metabolism,4970,LC/MS Pos Early,1258,2606,138.05496,118-92-3,227,C00108,HMDB01123,"556,691","345,161","258,638","409,846","483,012","431,640","577,927","334,140","230,627","127,373","1,166,852","446,348","2,419,709","399,720","553,764","1,102,661","261,366","302,388","236,744","238,480","309,606","302,980","360,288","320,137","1,867,139","225,982","257,297","390,771","165,022","243,936","600,273","195,248","4,201,925","216,953","368,997","351,382","297,959","193,736","271,785","732,192","1,702,008","279,181",
1069,arabinose,Carbohydrate,Pentose Metabolism,575,LC/MS Polar,828,1804.5,195.05103,28697-53-2,66308,C00216,HMDB00646,"62,699,700","39,416,928","40,665,896","27,047,112","70,901,328","13,718,546","26,193,556","27,287,304","56,419,308","46,912,516","32,349,796","57,238,212","38,531,648","24,431,766","15,559,580","17,650,076","19,753,844","44,494,728","62,716,416","23,846,976","70,147,936","48,137,392","24,999,104","22,566,176","23,265,132","46,699,512","23,660,386","40,628,960","35,873,316","54,731,168","26,011,320","31,981,450","26,376,668","25,459,416","92,236,168","86,761,800","89,960,928","52,863,488","93,124,560","31,985,504","44,627,968","68,846,224","67,245,960"
1077,arabitol/xylitol,Carbohydrate,Pentose Metabolism,48885,LC/MS Polar,100006430,1932.4,151.0612,,6912,C01904,,"454,358","202,880","149,271","129,436","701,270","160,278","794,966","371,414","176,182","196,912","2,977,192","986,717","5,597,695","169,248","1,887,106","4,260,049","153,452","475,603","940,990","140,673","849,607","158,221","456,777","196,850","5,083,627","150,607","199,311","229,214","596,890","263,227","1,052,807","1,403,320","9,203,447","106,059","374,210","178,446","249,221","162,808","222,772","1,439,362","3,862,541","490,017","1,433,498"
1083,arabonate/xylonate,Carbohydrate,Pentose Metabolism,48255,LC/MS Polar,100006115,2700,165.04046,,,,,"2,552,540","1,241,414","1,159,554","877,125","2,089,473","776,212","1,925,467","831,830","831,440","797,425","3,207,924","1,261,436","6,062,820","1,457,464","2,005,027","5,560,244","1,503,363","1,574,281","1,451,419","1,241,757","1,004,107","780,109","850,676","797,970","4,268,757","698,233","1,250,460","1,837,803","767,176","882,473","887,896","801,988","12,549,431","1,349,156","1,502,668","773,799","1,298,289","782,575","864,745","1,886,231","4,959,255","647,833","1,396,216"
1307,arachidate (20:0),Lipid,Long Chain Fatty Acid,1118,LC/MS Neg,893,6240,311.29555,506-30-9,10467,C06425,HMDB02212,"11,318,352","9,666,390","13,343,723","13,172,708","16,253,625","11,831,075","17,558,184","9,767,574","13,464,687","11,121,505","9,797,423","14,276,454","13,893,760","11,310,121","20,059,896","13,280,888","13,946,286","8,203,347","19,637,372","11,009,365","9,529,771","21,397,186","36,873,780","24,498,980","20,007,840","6,895,766","6,782,683","9,847,687","24,384,860","22,945,488","26,710,912","30,747,292","22,271,036","8,239,245","13,054,184","17,806,800","10,377,804","29,026,168","19,396,988","18,543,256","13,994,367","18,956,686","18,249,034"
1342,arachidonate (20:4n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),1110,LC/MS Neg,229,5535,303.23295,506-32-1,444899,C00219,HMDB01043,"19,219,682","11,593,207","23,069,486","21,340,060","34,114,184","56,285,724","49,831,920","20,563,724","17,614,530","25,965,472","18,945,156","13,743,872","19,235,402","25,345,166","34,540,568","20,674,114","17,977,752","14,382,475","14,550,311","18,537,836","10,641,439","27,485,668","45,005,772","42,251,676","29,638,808","24,553,718","47,255,080","29,118,494","44,641,636","38,126,280","30,746,344","18,771,068","34,757,212","28,341,396","26,805,132","28,837,972","20,195,052","41,404,452","77,473,032","29,605,986","28,198,746","13,851,689","8,331,873"
1601,arachidonoylcarnitine (C20:4),Lipid,Fatty Acid Metabolism(Acyl Carnitine),57518,LC/MS Pos Late,100015837,1353,448.34215,,,,,,,"215,459","166,952","66,223","235,316","1,107,354","229,871","59,858","229,333","153,963",,"197,882","197,891","153,946","150,854","72,169",,,"66,368","195,397","65,044","133,847","54,141",,"214,210","168,179","47,148","1,385,485","340,827","1,036,779",,"104,001",,,"45,448",,"108,762","378,527",,"122,576","125,318",
1828,arachidoyl ethanolamide (20:0)*,Lipid,Endocannabinoid,57532,LC/MS Pos Late,100015853,1941,356.35231,,3787294,,,"65,775","98,990","145,006","110,252","110,839","107,711","109,541","138,706",,"309,698","83,378","154,967","70,449","125,044","59,186","103,502","80,686","84,021","121,560","107,813","117,691","124,715","220,432","51,873","47,688","118,545",,"142,181","189,890","123,636","123,496","169,290",,,"61,884","31,380","49,508",,"69,147","67,203",,"98,218","118,854"
1600,arachidoylcarnitine (C20)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57513,LC/MS Pos Late,100015833,1512,456.40474,,,,HMDB06460,,"67,413","89,456","92,030",,"213,906","263,956","334,466","63,139","126,858","140,476","133,241","155,212","122,505","100,479","116,206","88,324","109,412","92,597","169,701","87,260","146,877","118,289","107,146","85,964","152,896","79,920","369,863","171,936","123,807","138,811","126,144","192,016","122,074","97,225",,"109,460","95,919","202,459","117,613","176,063","73,052","51,680"
422,argininate*,Amino Acid,Urea cycle; Arginine and Proline Metabolism,57461,LC/MS Pos Early,100002769,2150,176.10297,157-07-3,160437,,HMDB03148,"239,432","266,133","238,144","177,055","561,743","123,262","361,441","320,630",,"215,526","968,417","1,001,869","2,232,112","105,767","687,645","2,129,374","121,387","703,391","1,007,771","325,108","361,878","157,220","331,626","116,335","1,273,527","34,995","171,515","252,404","106,498","77,048","251,730","315,071","4,468,593","339,245","149,503","192,672","68,427","50,900","78,649","1,010,968","1,652,252","329,116","1,115,906"
387,arginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1638,LC/MS Pos Early,231,2825,175.11896,1119-34-2,232,C00062,HMDB00517,"281,912,448","226,015,392","242,627,632","221,430,416","359,939,808","24,165,798","39,520,952","23,218,714","81,328,752","42,087,980","72,741,592","87,452,760","96,294,984","41,767,284","85,461,520","79,650,992","125,303,304","397,146,848","257,110,800","148,009,616","72,238,400","63,666,488","67,697,296","43,650,732","35,506,000","114,017,480","92,253,440","61,371,880","84,767,600","64,836,864","81,980,104","62,426,752","97,343,520","133,203,088","105,438,352","54,463,984","121,460,544","34,884,852","70,934,784","51,212,880","139,488,032","76,175,568","104,618,864"
39,asparagine,Amino Acid,Alanine and Aspartate Metabolism,512,LC/MS Pos Early,917,1225,133.06077,70-47-3,6267,C00152,HMDB00168,"7,903,998","12,653,053","7,361,917","9,822,616","15,488,857","5,250,698","6,320,709","5,398,626","8,221,878","7,928,365","8,232,031","7,858,463","4,022,950","6,195,000","5,546,370","5,326,145","7,589,667","33,352,166","7,038,404","6,239,611","9,546,692","7,460,113","7,406,664","4,699,908","5,773,657","14,592,953","6,596,871","14,636,804","8,159,496","7,149,409","6,327,066","7,039,801","3,015,994","12,469,756","13,277,979","8,579,742","14,833,620","6,755,698","6,535,425","6,520,319","26,073,414","24,379,632","21,047,492"
35,aspartate,Amino Acid,Alanine and Aspartate Metabolism,443,LC/MS Pos Early,234,1165,134.04479,56-84-8,5960,C00049,HMDB00191,"269,641,824","200,360,352","125,094,816","116,437,136","298,598,496","102,592,808","58,796,624","51,685,808","55,228,052","53,702,880","68,476,064","115,494,608","63,784,980","31,176,508","76,297,696","58,013,672","193,290,272","390,783,488","162,729,136","193,786,336","72,922,416","52,827,472","70,552,256","53,364,120","42,992,712","59,334,696","80,507,208","129,902,320","45,988,396","63,888,920","61,112,308","53,020,984","72,697,120","70,581,304","102,949,144","33,542,484","74,706,784","20,495,910","43,038,712","58,987,688","71,233,168","60,034,604","98,040,056"
1443,azelate (C9-DC),Lipid,"Fatty Acid, Dicarboxylate",18362,LC/MS Neg,2029,1276,187.09758,123-99-9,2266,C08261,HMDB00784,"9,349,672","10,164,107","3,419,705","3,739,034","6,925,975","3,574,579","4,624,950","5,068,415","4,055,829","6,138,949","7,381,553","8,327,526","4,434,013","3,043,915","8,152,523","6,457,821","5,817,874","7,776,739","5,668,177","5,623,740","6,682,895","5,146,205","5,357,910","4,716,832","3,842,400","4,136,308","4,466,511","6,489,114","5,703,767","4,644,607","7,108,737","10,681,917","6,086,494","4,242,762","5,929,601","5,433,112","3,487,850","4,940,187","4,210,539","6,698,434","3,781,781","8,539,387","10,194,841"
1829,behenoyl ethanolamide (22:0)*,Lipid,Endocannabinoid,57534,LC/MS Pos Late,100015854,2164,384.38361,,3023585,,,"183,353","208,095","276,520","205,074","155,272","121,770","193,543","195,680","112,565","301,172","134,539","211,838","127,074","148,448","106,932","145,546","172,051","97,405","192,498","196,975","127,814","230,546","289,617","74,235","68,311","197,742",,"129,823","301,557","188,442","235,758","272,932","68,097","144,460","159,755",,,"51,934","80,169","90,989","67,050","109,396","107,305"
1603,behenoylcarnitine (C22)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57514,LC/MS Pos Late,100015832,1561,484.43604,,,,,,,"60,281","56,611",,"96,992","136,047","156,724","69,405",,"87,193",,"80,744","77,100","70,754","82,160","75,018","63,658","56,794","100,010","51,071","106,864","90,390","86,286",,"74,984","67,849","156,036","118,263","84,108","78,200","77,828","116,803","80,106","62,649",,"67,481","58,916","106,632","67,049","94,464",,
3930,benzoate,Xenobiotics,Benzoate Metabolism,15778,LC/MS Neg,100000008,1750,121.0295,65-85-0,243,C00180,HMDB01870,"1,594,288","805,426","724,862","913,945","1,148,632","1,862,649","1,263,919","3,758,696","881,908","926,500","1,287,202","3,612,499","1,740,838","1,321,546","2,221,563","2,124,967","785,744","1,688,823","828,013","941,009","798,888","1,470,654","1,310,937","2,039,830","3,290,759","723,229","2,243,079","5,225,211","828,959","1,549,096","694,473","533,184","2,709,418","2,089,106","2,498,731","1,196,338","1,389,956","1,284,076","1,515,621","1,379,808","1,623,956","982,762","696,563"
3724,beta-alanine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",55,LC/MS Pos Early,244,1905,90.05496,56-41-7;107-95-9,239,C00099,HMDB00056,"9,579,641","11,539,831","8,024,678","7,657,035","10,463,755","6,226,831","8,335,524","30,933,472","4,139,584","9,972,063","11,654,713","30,629,988","10,858,319","11,720,448","11,778,357","12,292,919","5,504,975","9,240,978","29,390,460","5,671,326","28,780,978","7,255,567","15,400,229","9,633,098","12,012,017","5,392,051","8,253,164","20,092,006","5,790,464","13,154,141","9,161,225","12,259,423","10,020,729","7,018,861","5,577,953","3,935,104","4,593,637","6,171,285","9,061,934","6,894,800","8,747,461","16,817,724","61,635,400"
3900,beta-cryptoxanthin,Cofactors and Vitamins,Vitamin A Metabolism,57591,LC/MS Pos Late,100001977,2560,552.43257,472-70-8,6384256,,HMDB33844,"2,801,397","2,660,409","2,981,869","2,643,429","3,225,950","3,586,473","3,438,937","2,944,630","3,357,712","3,579,686","3,837,194","3,799,611","4,028,682","4,593,433","4,296,596","3,585,971","2,756,122","2,335,072","1,743,726","1,776,137","2,512,551","2,705,372","2,845,458","3,339,456","3,279,644","3,438,610","3,703,860","2,841,027","3,501,583","3,543,833","4,370,127","2,699,976","4,279,629","3,636,117","3,720,617","3,262,567","2,237,535","3,529,906","3,531,618","4,024,441","3,351,461","3,304,899","2,136,608"
4184,beta-guanidinopropanoate,Xenobiotics,Food Component/Plant,35101,LC/MS Pos Early,100001411,2145,132.07676,353-09-3,67701,C03065,HMDB13222,"451,669","344,765",,"111,518","375,441","711,921","376,336","390,137",,"194,827","657,144","1,294,138","948,087","182,325","356,456","952,535","248,385","153,518",,"137,153","129,830","341,460","335,196","183,450","1,023,954",,"471,015","559,980","66,372","292,048","322,677",,"1,829,995","172,031","428,049","653,489","299,822","550,901","518,339","735,089","1,613,379","597,428","659,364"
292,beta-hydroxyisovalerate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",12129,LC/MS Polar,1442,1149.8,117.05572,625-08-1,69362,,HMDB00754,"2,901,703","2,887,866","1,991,059","2,323,514","3,157,993","3,532,281","3,049,163","2,594,549","2,663,486","2,599,242","4,252,653","4,099,172","3,607,190","3,832,589","4,552,688","4,075,223","2,489,800","4,350,414","3,389,952","3,468,801","2,522,522","4,296,295","2,726,988","3,689,890","3,858,216","2,676,963","3,403,226","3,769,399","1,782,480","3,200,646","3,017,913","2,111,704","4,225,892","3,167,208","3,609,980","3,423,334","3,417,548","2,530,493","3,114,876","3,993,878","5,752,962","3,274,928","3,784,005"
6,betaine,Amino Acid,"Glycine, Serine and Threonine Metabolism",3141,LC/MS Pos Early,799,1064,118.08626,107-43-7,247,C00719,HMDB00043,"79,057,696","138,792,016","39,472,008","138,702,064","94,123,848","17,563,936","50,714,640","19,721,646","69,128,192","12,508,527","130,902,040","39,040,080","138,764,656","22,088,708","56,588,736","121,892,200","18,149,410","35,597,824","21,377,168","26,001,576","11,642,299","84,603,680","14,047,850","33,303,740","190,303,920","19,429,926","35,798,240","10,203,843","59,725,592","254,118,448","148,332,848","62,577,336","254,917,040","36,921,260","44,354,224","138,816,720","24,579,414","26,658,676","35,431,444","74,721,944","136,297,488","19,614,574","18,155,402"
2977,beta-muricholate,Lipid,Primary Bile Acid Metabolism,31885,LC/MS Neg,100001066,4794,407.28029,2393-59-1,5283853,C17726,HMDB00415,"174,550,048","152,674,048","104,831,664","263,167,008","214,784,736","660,150,272","639,573,312","661,912,768","100,597,856","138,667,872","73,309,776","272,077,856","141,901,360","383,544,768","321,503,648","264,051,520","74,032,328","159,271,504","61,847,820","91,733,288","417,045,952","251,783,744","187,240,256","276,886,528","222,254,832","168,076,208","586,554,752","152,362,240","368,682,816","604,708,352","328,252,480","262,222,976","297,199,648","281,078,208","123,963,312","137,818,928","237,085,856","296,966,720","686,727,680","332,986,016","273,588,640","328,796,352","442,016,992"
2792,beta-sitosterol,Lipid,Sterol,27414,LC/MS Pos Late,100001033,3054,397.38289,83-46-5,222284,C01753,HMDB00852,"16,565,200","18,093,408","20,860,558","20,064,452","19,651,132","17,273,460","16,854,634","18,411,080","16,753,033","16,484,790","18,619,588","18,252,520","16,971,796","17,619,376","17,192,378","16,571,840","20,027,252","16,821,426","13,862,271","14,738,599","15,524,092","15,783,189","16,158,497","16,915,150","16,029,022","18,229,908","16,114,214","14,604,619","14,529,825","16,422,342","17,875,236","12,268,734","17,723,968","16,327,575","18,635,520","17,602,238","14,201,491","17,850,488","19,544,688","19,128,678","18,310,444","14,919,306","10,809,247"
3874,"bilirubin (Z,Z)",Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,43807,LC/MS Pos Late,1090,1840,585.27076,635-65-4,5280352,C00486,HMDB00054,"316,943","890,014","437,840","697,329","916,075","1,098,611","4,496,516","2,594,819","2,366,008","2,351,690","3,600,380","665,967","1,041,535","3,025,661","3,063,315","2,610,250","1,188,852","684,679","226,431","775,937","1,564,317","1,409,524","892,243","1,364,254","2,801,686","2,379,195","1,718,309","1,381,030","4,279,136","2,795,563","1,046,789","573,660","1,634,998","1,419,785","1,405,924","1,237,176","1,884,221","1,642,898","2,200,573","2,486,812","1,948,375","1,023,765","251,563"
3875,"bilirubin (E,E)*",Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,32586,LC/MS Pos Late,100001950,1045,585.27076,114-25-0,5315454,,,,"45,185",,,,,"168,748","81,022","55,709","100,277",,,,"67,215","69,625","81,899",,,,,"27,140",,,,,"54,900",,,"107,838","63,450",,,,"77,220",,,"63,231",,"63,000",,,,
3877,biliverdin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,2137,LC/MS Pos Late,250,1016,583.25512,55482-27-4;55482-27-4,5353439,C00500,HMDB01008,"67,613","227,961","174,042","171,105","114,838","124,030","777,983","393,783","410,957","489,509","614,035","174,109","202,444","610,758","405,224","365,328","249,104","129,971","73,634","112,497","226,246","177,639","117,498","197,567","299,944","371,293","77,546","173,325","484,566","378,594","211,081","101,560","301,246","311,560","169,721","313,388","344,504","282,989","307,593","365,525","214,051","157,006","37,890"
3858,biopterin,Cofactors and Vitamins,Tetrahydrobiopterin Metabolism,12358,LC/MS Neg,1548,1398,236.07891,22150-76-1,445040,C06313,HMDB00468,,,,"18,821",,,"55,940",,,,"62,905",,"159,358",,"42,307","150,331",,"19,443","50,429",,,,,,"90,960",,,,,,"55,141",,"327,846",,,,,,,"52,325","176,679",,
3853,biotin,Cofactors and Vitamins,Biotin Metabolism,568,LC/MS Pos Early,251,2253,245.09545,58-85-5,171548,C00120,HMDB00030,"133,584","176,295","136,767","236,810","152,672","299,791","429,594","368,675",,"364,849","345,597","389,039","196,119","373,225","376,384","311,704","117,262",,"67,040","92,085","443,007","378,525","455,441","309,011","236,653","69,688","201,746","227,241","209,322","225,123","450,251","220,744","230,854","366,240","63,094","145,948","208,562","173,382","115,475","169,076","185,216","270,010","272,940"
1527,butyrylglycine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),31850,LC/MS Neg,100001151,1470,144.06661,20208-73-5,88412,,HMDB00808,"495,153","121,701",,,"1,004,526","209,631","1,187,589","211,241",,"43,270","6,360,671","253,424","14,755,874",,"6,152,278","9,995,070","77,831","103,713","179,885",,"94,684","96,121","136,227","82,932","11,109,636",,,"102,282","98,890","162,516","1,074,080","124,385","30,763,892",,"751,140","130,881",,,"88,044","3,742,962","8,766,813","190,604","270,729"
121,cadaverine,Amino Acid,Lysine Metabolism,15308,LC/MS Pos Early,100000110,3036,103.12298,462-94-2;1476-39-7,273,C01672,HMDB02322,,"298,566","221,681","140,062","538,119",,,,"154,020",,,,"207,795","924,792",,,"132,059",,,"137,735",,"405,709","1,138,481","848,551","708,399",,,,,"743,366",,,"251,914",,,,,,,,,,
4518,caffeic acid sulfate,Xenobiotics,Food Component/Plant,53254,LC/MS Polar,100009337,1307,258.99179,,,,HMDB41708,,,,,"677,578",,,,,,"6,415,468",,"8,034,971",,"3,552,167","17,360,012",,,,,,,,,"17,774,188",,,,,,,,"31,307,028",,,,,,,"2,352,544","6,209,039",,
2795,campesterol,Lipid,Sterol,33997,LC/MS Pos Late,100001269,2873,383.36724,474-62-4,173183,C01789,HMDB02869,"5,494,914","5,405,607","7,321,313","6,651,354","6,693,591","7,269,880","6,382,569","7,163,652","6,798,808","5,934,312","7,088,852","6,766,448","6,376,703","6,926,313","5,830,163","5,346,073","6,604,994","5,930,044","5,540,182","4,745,833","5,427,591","5,447,061","5,287,042","5,988,490","5,835,438","6,166,299","6,443,328","5,363,996","5,575,117","5,931,547","5,669,679","4,803,899","6,997,556","5,717,103","6,527,743","5,685,750","5,288,179","5,622,689","6,951,865","6,781,451","7,332,532","5,744,496","4,029,712"
1272,caproate (6:0),Lipid,Medium Chain Fatty Acid,32489,LC/MS Neg,926,2713.7,115.07645,142-62-1,8892,C01585,HMDB00535,"610,607","748,771","405,448","566,565","510,280","879,683","421,736","495,951","542,280","373,838","310,524","1,339,611","350,397","527,373","958,201","456,666","812,115","1,137,128","583,755","601,345","449,010","695,870","740,502","963,970","435,915","350,724","1,293,320","1,381,662","497,224","546,045","348,606","449,471","379,697","799,609","935,370","491,018","420,949","747,474","647,350","239,645","455,263","611,146","557,892"
1274,caprylate (8:0),Lipid,Medium Chain Fatty Acid,32492,LC/MS Neg,932,4362,143.10775,124-07-2,379,C06423,HMDB00482,"664,977","427,642",,,"369,718","674,143","528,909","377,004","291,959","344,459","416,392","377,668",,"710,164","648,412","474,745","917,539","760,105","344,880","390,519","363,643","724,432","427,632","790,415","382,601","375,733","1,096,109","786,399",,"307,468","235,803","291,967","510,850","504,649","939,934","647,501","511,259","342,560","741,412","302,292","384,895",,"407,068"
56,carboxyethyl-GABA,Amino Acid,Glutamate Metabolism,40007,LC/MS Pos Early,100003260,2085,176.09174,3/2/86,2572,,HMDB02201,"8,753,978","17,438,922","17,792,228","14,735,145","18,055,042","9,500,930","26,839,908","37,660,308","14,334,095","22,503,136","20,588,224","53,046,352","11,195,571","24,758,652","13,117,248","17,275,652","11,796,161","28,936,896","32,737,294","19,060,544","33,366,478","11,675,303","35,779,756","14,842,306","19,388,146","20,424,016","24,820,104","24,477,032","13,194,320","24,203,060","22,934,790","22,111,092","10,599,807","27,041,828","15,308,367","20,528,600","15,335,931","29,953,744","23,953,618","8,535,638","13,655,674","32,101,900","61,695,188"
1625,carnitine,Lipid,Carnitine Metabolism,15500,LC/MS Pos Early,100000007,1978,162.11247,461-05-2,10917,C00318,HMDB00062,"7,375,473","5,825,548","3,576,535","4,907,971","7,937,024","4,890,663","14,659,323","8,239,333","1,209,380","5,020,611","19,278,140","2,405,221","31,928,134","4,026,465","10,970,479","25,313,462","3,025,727","2,423,159","1,347,243","3,287,987","4,593,354","2,463,368","3,858,349","1,849,007","26,530,468","2,669,821","6,154,551","7,200,398","4,262,033","5,423,931","8,004,097","2,059,566","43,151,116","3,778,540","4,916,017","2,056,116","2,047,710","2,503,868","5,743,280","9,724,046","32,736,240","2,507,093","4,205,972"
3896,carotene diol (1),Cofactors and Vitamins,Vitamin A Metabolism,57635,LC/MS Pos Late,100015966,1720,568.42759,,,,,"40,864,744","37,148,184","44,887,356","37,588,832","39,714,564","40,719,964","42,259,064","36,171,936","47,480,220","39,744,088","50,941,424","38,831,176","44,075,400","45,430,688","47,170,680","40,826,872","38,160,020","34,289,656","29,629,472","30,703,846","36,071,104","37,702,336","36,617,752","43,637,628","44,419,308","43,026,808","47,559,132","36,052,664","45,550,012","39,239,040","47,046,260","33,175,344","49,216,132","40,629,804","46,263,396","42,458,388","34,614,284","45,933,432","43,120,408","47,198,692","43,951,444","43,665,224","32,786,642"
3897,carotene diol (2),Cofactors and Vitamins,Vitamin A Metabolism,57636,LC/MS Pos Late,100015967,1904,568.42793,,,,,"9,169,152","8,230,337","6,768,977","8,608,642","6,793,889","11,542,630","7,296,299","7,382,660","7,328,887","7,670,395","9,107,764","7,648,669","10,845,559","9,382,001","8,772,024","6,893,114","6,380,030","8,307,474","5,250,694","5,076,006","6,590,778","6,906,456","9,072,439","8,250,972","10,546,697","10,198,342","9,104,609","7,603,976","7,717,283","9,635,967","8,470,159","7,201,314","10,538,260","10,433,301","8,233,480","7,683,233","8,091,514","10,415,373","11,590,666","8,651,461","8,736,946","7,304,458","7,607,345"
3898,carotene diol (3),Cofactors and Vitamins,Vitamin A Metabolism,57637,LC/MS Pos Late,100015968,1948,568.42786,,,,,"5,807,447","5,665,473","6,608,355","6,092,828","6,708,624","8,489,684","8,534,317","7,120,411","8,696,883","8,471,924","9,384,894","9,322,218","8,906,795","9,700,498","10,007,338","7,825,588","5,492,837","5,619,597","5,017,809","4,899,378","6,207,140","7,376,214","6,659,665","8,974,005","7,909,513","7,757,842","9,133,675","8,445,551","7,726,090","7,885,334","9,186,819","6,175,601","8,415,008","7,993,237","8,518,062","7,876,251","6,157,726","8,167,605","8,087,335","9,595,769","8,783,990","8,227,514","6,291,034"
3948,catechol sulfate,Xenobiotics,Benzoate Metabolism,35320,LC/MS Neg,100001605,1906,188.98631,4918-96-1,3083879,,HMDB59724,"1,703,455","55,316",,"23,156","7,606,210","51,297","7,400,018","62,497","85,144",,"58,193,972","76,219","61,897,468","107,596","35,391,552","44,115,972","251,806","30,133",,"31,268","46,515","81,000","54,954","83,574","68,783,384","32,252","183,537","88,870",,"52,573","445,920",,"135,989,312","31,556","1,856,144","261,388","53,645","58,281","254,097","17,303,184","47,240,664","39,145",
2623,"ceramide (d18:1/14:0, d16:1/16:0)*",Lipid,Ceramides,57432,LC/MS Pos Late,100015735,2477,510.48808,,,,,"202,059","293,311","488,948","365,767","234,034","417,901","482,926","434,826","192,574","356,125","189,822","312,504","259,969","310,727","127,701","139,304","313,097","181,965","261,567","306,947","210,371","267,336","441,852","218,414","217,578","350,033","273,889","455,923","689,937","353,013","567,839","474,121","268,746","257,201","242,260","201,602","232,419","193,450","336,350","170,162","247,402","174,253","96,680"
2624,"ceramide (d18:1/17:0, d17:1/18:0)*",Lipid,Ceramides,57434,LC/MS Pos Late,100015737,3055,552.53505,,,,,"126,361","176,632","627,389","651,259","151,052","649,683","525,560","353,333","260,108","412,163","177,220","190,454","468,828","498,711","286,011","212,677","326,048","134,430","167,835","292,128","109,893","469,990","362,050","153,922","222,176","451,167","269,926","535,835","610,145","375,547","570,380","322,312","356,698","315,179","215,717","229,784","135,099","129,520","366,403","189,148","130,733","173,904",
2626,"ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*",Lipid,Ceramides,57440,LC/MS Pos Late,100015755,3920,594.58199,,,,,"975,496","1,090,069","1,180,662","988,138","522,346","454,033","549,215","420,635","556,621","297,950","309,022","387,227","541,779","452,041","464,808","564,989","871,579","450,391","362,126","727,360","191,967","735,800","813,062","478,636","301,096","617,039","265,281","803,173","689,857","729,146","729,318","599,833","684,484","431,547","397,826","250,532","369,922",,"268,405","229,144","296,558","385,738","195,261"
2628,"ceramide (d18:2/24:1, d18:1/24:2)*",Lipid,Ceramides,57443,LC/MS Pos Late,100015744,3858,646.6133,,,,,"989,518","581,171","848,651","593,285","441,020",,"152,863","104,544","106,270",,,"390,261",,"229,998",,"203,730","318,190","162,521","113,122","424,115",,"238,549","608,935",,,"571,542","472,977","439,140",,"191,987","75,344",,"141,736","154,922",,,"203,385",,,,,"174,447",
225,C-glycosyltryptophan,Amino Acid,Tryptophan Metabolism,48782,LC/MS Pos Early,100006379,2700,367.14998,180509-18-6,10981970,,,,,,,,,,,,,"183,391",,"290,219",,"110,861","256,872",,,,,,,,,"372,566",,,,,,"51,375",,"645,110",,,,,,,"91,988","387,570",,
1844,chiro-inositol,Lipid,Inositol Metabolism,37112,LC/MS Polar,100001859,3191.2,225.06159,643-12-9,,C19891,HMDB34220,"321,347","294,301","133,705","146,771","410,837","91,021","924,655","306,455",,"158,316","414,932","889,347","480,490","2,945,216","207,119","473,107","146,421","590,867","631,706","178,842","505,125",,"317,878","150,679","351,967",,,"771,487","120,111","299,912",,"197,574","499,195","179,967",,"129,294",,,"196,339","563,104","691,206",,"514,280"
2971,cholate,Lipid,Primary Bile Acid Metabolism,22842,LC/MS Neg,136,5165,407.28029,81-25-4,221493,C00695,HMDB00619,"30,070,492","11,380,441","5,861,216","14,123,625","12,437,500","14,519,477","277,007,584","157,830,352","6,025,541","19,147,612","18,581,148","5,196,890","7,077,385","188,202,192","62,532,388","88,544,592","11,999,689","8,449,475","9,273,864","8,776,380","25,243,500","11,284,232","18,621,826","20,150,392","73,184,560","7,120,704","54,312,616","9,702,623","21,132,680","21,451,814","11,071,974","3,439,091","55,988,996","35,305,032","16,008,849","23,490,908","16,427,906","27,623,964","71,164,688","25,744,876","17,071,580","6,345,234","2,720,724"
2984,cholate sulfate,Lipid,Primary Bile Acid Metabolism,52973,LC/MS Neg,100006637,4557,243.11491,,,,,"158,275","948,736","2,379,059","10,850,488","365,935","10,025,521","7,883,051","5,473,511","34,340,540","88,990,568","106,572,264","188,907","39,476,288","64,201,228","71,494,664","48,978,740","25,614,504","1,313,256",,"3,180,998","5,310,757","37,408,920","14,729,392","19,360,272","57,127,752","3,666,524","9,721,540","25,957,250","712,900","8,002,304","5,756,053",,"55,214,036","5,208,896","20,747,736","32,510,578","38,705,128","8,228,585","6,944,694","14,866,438","6,995,143","1,118,462",
2767,cholesterol,Lipid,Sterol,63,LC/MS Pos Late,266,2707,369.35159,57-88-5,11025495,C00187,HMDB00067,"9,572,489","14,853,222","25,498,026","32,966,036","18,274,628","25,744,344","25,300,916","29,302,010","15,799,164","22,032,028","18,107,546","18,865,840","18,869,842","20,558,274","17,511,130","15,880,053","19,896,112","13,459,234","12,866,081","16,203,707","13,144,210","22,024,848","22,532,640","17,865,764","13,758,816","29,680,312","20,127,802","33,327,352","19,994,002","25,183,848","19,781,268","15,682,696","22,461,954","19,370,332","16,302,085","16,759,946","17,212,444","12,004,107","18,210,352","15,094,521","18,522,954","12,001,521","9,250,349"
1872,choline,Lipid,Phospholipid Metabolism,15506,LC/MS Pos Early,1256,1961,104.10699,67-48-1,305,C00114,HMDB00097,"137,902,320","122,099,760","144,923,792","112,773,576","202,285,504","185,775,280","199,605,744","125,707,728","102,169,952","115,784,360","179,265,248","85,773,512","141,289,152","153,356,896","144,128,288","152,201,136","87,927,912","147,883,328","174,010,544","137,928,032","114,172,560","177,649,440","83,823,808","191,514,144","183,279,360","139,232,256","258,057,312","204,051,744","131,230,688","205,697,920","153,479,856","85,723,768","221,610,592","205,583,280","192,031,184","129,725,512","149,578,080","149,043,520","259,105,216","153,729,520","210,549,248","174,144,112","106,904,496"
4206,cinnamoylglycine,Xenobiotics,Food Component/Plant,38637,LC/MS Neg,100002253,3127,204.06661,16534-24-0,709625,,HMDB11621,"1,174,812","33,840",,,"2,357,901","410,815","1,707,210","66,266",,,"20,313,356",,"30,695,224","111,596","12,749,066","30,715,610","47,492",,,,,"83,615","132,811","19,185","29,229,410","29,738","35,291",,,,"484,848",,"55,771,116",,"2,294,506","83,446",,"32,579","55,176","10,782,079","15,659,868",,
74,cis-urocanate,Amino Acid,Histidine Metabolism,40410,LC/MS Polar,100003425,1195,137.03565,7699-35-6,1549103,,HMDB34174,"6,439,731","8,614,060","10,671,383","6,280,410","10,240,213","2,497,396","2,454,669","6,971,585","4,506,063","4,401,756","5,670,688","13,419,961","6,885,275","3,511,370","4,886,369","5,427,921","13,268,244","42,312,480","27,331,988","9,798,537","9,229,846","4,384,599","8,390,022","4,158,544","6,334,215","7,193,696","3,906,353","7,275,090","6,679,705","4,573,187","6,355,750","10,855,672","7,017,690","5,602,208","6,919,000","3,907,618","6,946,505","2,567,432","3,970,076","4,415,132","5,530,018","14,645,547","12,954,830"
1227,citrate,Energy,TCA Cycle,1564,LC/MS Neg,1124,582,191.01973,77-92-9,311,C00158,HMDB00094,"8,509,328","3,168,842","2,177,384","933,935","6,410,426","2,021,961","8,219,629","825,901","1,536,063","1,782,896","36,499,600","2,246,808","71,126,208","2,266,670","7,249,892","61,470,996","605,305","1,734,690","1,185,561","1,310,707","1,179,064","940,955","651,279","1,260,515","47,967,816","1,830,250","1,091,625","1,927,699","529,148","1,495,600","5,190,055","1,294,212","174,331,200","1,634,559","2,783,364","2,299,245","635,886","1,636,261","774,180","17,288,312","62,921,548","949,809","2,139,643"
396,citrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,2132,LC/MS Pos Early,391,1520,176.10297,372-75-8,9750,C00327,HMDB00904,"217,815,840","490,549,600","377,161,280","321,632,672","335,416,160","176,961,760","156,695,616","268,052,480","87,485,088","136,664,160","117,224,192","324,848,864","120,445,752","111,278,712","140,026,944","119,128,376","338,933,184","783,088,704","849,758,912","420,901,216","268,201,456","152,352,592","302,617,312","124,140,816","113,835,744","153,199,840","149,465,776","155,019,648","203,971,888","176,024,480","195,699,472","228,806,896","111,411,800","125,771,272","126,249,720","85,539,360","101,370,744","73,107,080","145,147,552","140,376,640","83,571,456","164,950,240","303,654,944"
3731,cytidine 5'-monophosphate (5'-CMP),Nucleotide,"Pyrimidine Metabolism, Cytidine containing",2372,LC/MS Pos Early,282,835,324.05914,63-37-6,6131,C00055,HMDB00095,"1,248,712","226,957","552,481","737,127","676,826","690,321","1,269,385","299,522","673,475","349,176","953,535","856,772","364,215","401,879","563,925","694,331","471,980","874,917","518,255","264,643","465,368","889,905","439,033","461,820","680,352","480,855","439,223","432,672","91,689","403,391","495,695","102,359","916,605","320,140","499,387","859,838","343,360","339,298","310,911","370,340","1,069,797","420,146","938,587"
4217,coumestrol,Xenobiotics,Food Component/Plant,38134,LC/MS Neg,100002264,4375,267.02989,479-13-0,5281707,C10205,HMDB02326,"2,489,415","754,592","1,436,448","1,097,103","2,695,001","1,823,401","2,193,652","2,072,915","2,077,747","2,400,896","3,134,044","1,988,896","3,651,315","2,795,969","2,986,760","3,165,238","1,543,264","1,095,416","814,739","928,384","1,831,114","1,119,621","1,225,659","3,505,830","1,693,396","2,285,870","1,930,898","1,528,098","2,148,172","2,135,993","2,344,687","2,104,113","3,162,946","2,087,563","4,196,019","2,351,268","2,253,388","2,137,156","2,968,020","2,961,355","2,140,266","2,001,806","1,606,566"
428,creatine,Amino Acid,Creatine Metabolism,27718,LC/MS Pos Early,1221,1947,132.07676,57-00-1,586,C00300,HMDB00064,"58,689,568","10,472,107","1,863,216","2,629,090","103,037,600","13,797,956","48,010,608","3,089,597","800,113","976,740","184,167,760","1,811,032","369,194,752","2,062,525","28,426,328","131,547,768","2,445,099","2,473,343","3,293,360","2,565,190","676,242","1,878,600","2,333,365","4,736,966","327,825,952","703,710","8,636,587","2,271,663","874,103","3,600,780","211,743,312","663,071","447,440,512","9,864,016","26,924,352","2,200,654","5,173,818","1,484,018","23,398,696","135,044,512","557,873,216","2,376,967","33,614,692"
429,creatinine,Amino Acid,Creatine Metabolism,513,LC/MS Pos Early,275,2055,114.06619,60-27-5,588,C00791,HMDB00562,"18,689,064","1,723,181","2,941,468","577,407","33,375,916","6,070,355","43,707,232","1,131,269","255,325","188,539","139,698,352","474,566","226,507,632","1,109,396","131,729,896","226,461,952","1,025,195","195,086","572,951","452,582","244,550","1,433,404","3,984,575","583,110","241,862,528","232,797","1,524,477","248,396","136,646","1,020,686","50,507,120","182,299","366,371,840","1,280,548","9,495,099","851,135","1,042,863","334,630","1,679,850","95,097,752","259,003,520","355,716","806,337"
363,cystathionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",15705,LC/MS Pos Early,310,2270,223.07471,535-34-2,439258,C02291,HMDB00099,,"131,272",,"166,625","162,371","190,277","309,589","133,974","152,585","104,098","312,931","152,602","146,846","405,996","166,366","250,343","66,658","244,487","67,781","141,059","192,718","231,100","99,413","196,451","240,170","297,147","323,452","128,936",,"187,785","150,690","83,160","76,554","206,393","122,533","243,770","144,497","168,907","148,052","187,075","193,754","138,153","153,886"
365,cysteine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1868,LC/MS Pos Early,800,1475,122.02703,52-90-4;56-89-3,5862,C00097,HMDB00574,"4,195,253","5,728,895","3,846,664","4,571,240","4,684,799","5,609,238","6,226,997","6,389,508","4,382,015","4,915,056","6,642,162","7,178,826","5,141,367","6,338,555","5,686,761","5,506,597","5,130,552","8,442,141","4,584,091","6,465,625","5,422,289","6,013,439","4,573,184","5,739,063","6,703,332","5,357,266","7,863,716","6,803,904","3,883,209","6,386,894","5,480,709","4,660,001","5,289,540","6,079,510","5,274,486","7,462,749","5,280,449","6,263,233","5,403,326","6,571,744","6,386,781","5,879,091","6,037,698"
370,cysteine s-sulfate,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",22176,LC/MS Neg,100000808,640.9,199.96928,1637-71-4,115015,C05824,HMDB00731,"1,159,157","970,065","722,064","733,273","1,271,163","572,804","466,155","392,091","391,188","461,268","257,858","406,208","351,290","375,054","364,552","316,713","860,279","1,193,508","504,791","1,075,532","490,275","318,421","431,912","249,900","259,647","616,886","523,124","503,082","656,846","712,536","290,466","342,558","280,897","621,214","595,896","412,705","578,150","428,680","1,043,310","564,289","405,177","380,640","129,673"
377,cysteine sulfinic acid,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",37443,LC/MS Pos Early,100002113,597,154.01686,207121-48-0,109,C00606,HMDB00996,"409,261","304,011","302,711","260,495","767,657","111,217","116,881","84,675","126,314","71,714","148,829","123,192","158,734","116,591","134,421","163,718","214,486","187,363","109,817","259,780","69,604","95,602","76,815","65,049","136,859","162,349","179,616","87,278","54,122","101,605","86,241","44,035","177,419","166,155","213,850","130,039","155,082","71,751","123,910","113,972","137,236","82,859","58,328"
466,cysteinylglycine,Amino Acid,Glutathione Metabolism,35637,LC/MS Pos Early,278,2132,179.0485,19246-18-5,439498,C01419,HMDB00078,"376,905","495,382","363,927","488,687","441,240","637,487","1,206,220","507,150","413,337","585,619","1,488,150","792,334","833,442","1,116,550","823,886","1,153,405","619,309","1,247,207","510,058","1,027,841","533,139","691,153","439,291","628,478","1,169,872","587,005","862,504","622,864","177,028","547,156","472,035","184,349","1,544,913","562,942","525,566","880,924","480,416","508,342","487,380","666,237","788,212","478,988","336,676"
3735,cytidine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",514,LC/MS Pos Early,827,2124,244.0928,65-46-3,6175,C00475,HMDB00089,"11,562,938","13,662,166","10,608,815","9,407,210","16,000,531","18,140,186","14,302,983","17,726,974","16,423,115","18,496,322","12,883,632","21,638,600","10,137,079","15,313,971","15,130,316","11,841,913","5,692,615","11,477,791","9,711,713","7,940,473","13,260,524","17,926,304","17,880,554","12,954,140","12,093,977","14,509,749","17,518,904","22,072,740","14,748,791","18,823,136","16,038,501","14,369,901","8,314,734","15,673,173","21,408,012","16,639,507","20,236,612","16,857,840","19,429,560","9,510,895","9,150,121","16,505,468","13,541,040"
3736,cytosine,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",573,LC/MS Pos Early,881,2060,112.05054,71-30-7,597,C00380,HMDB00630,"6,044,699","17,785,912","15,091,619","8,392,900","21,264,268","32,338,518","11,185,681","32,388,408","13,581,614","22,742,646","15,689,391","27,432,560","17,053,600","14,135,185","14,112,339","20,275,532","35,091,912","38,682,688","44,959,728","31,377,072","34,638,008","25,504,784","20,691,018","11,231,113","15,427,057","18,376,906","18,502,578","6,313,836","21,791,588","37,064,168","14,259,207","19,441,368","27,055,064","6,242,572","17,941,084","5,188,189","10,578,999","5,101,296","21,321,612","17,010,328","6,131,639","42,087,292","50,916,168"
4223,daidzein,Xenobiotics,Food Component/Plant,32453,LC/MS Neg,100001219,3566,253.05063,486-66-8,5281708,C10208,HMDB03312,"13,717,305","4,923,530","4,766,662","3,442,856","13,432,986","6,795,191","8,965,595","4,543,030","16,238,693","8,237,526","17,842,896","5,100,259","29,493,520","6,669,214","13,682,593","28,618,000","5,542,845","3,398,404","4,228,287","2,719,943","8,244,877","7,646,085","6,398,197","6,519,301","21,744,304","8,079,206","7,652,330","15,838,330","7,665,131","7,419,674","12,366,465","6,773,412","51,206,064","14,817,626","30,588,830","10,250,095","10,600,551","7,700,654","13,569,269","19,706,444","31,907,346","5,445,139","4,186,787"
4445,daidzein sulfate (1),Xenobiotics,Food Component/Plant,48727,LC/MS Neg,100006362,2843,333.00744,,,,,"362,246","15,653","34,408","47,799","422,414","40,628","1,212,853",,"799,484","43,127","588,195",,"2,288,629","41,165","279,151","1,779,467","81,698",,,,,"69,943",,"58,505","1,236,830","111,812","132,095","47,175",,"38,388","328,739",,"3,681,143","56,624","215,892","153,196","74,493","84,413","77,678","1,042,024","1,712,066",,
4440,daidzein sulfate (2),Xenobiotics,Food Component/Plant,48728,LC/MS Neg,100006363,3330,333.00756,,,,,"1,815,504","63,908","138,191","364,357","1,778,974","62,521","978,988","45,990","4,294,387","424,447","1,964,790","46,819","1,196,811","279,340","2,311,405","2,647,175","404,030","113,968",,"138,136","116,377","882,065","97,233","711,195","4,356,600","1,302,473","1,137,645","103,798","50,014","372,021","152,174",,"7,314,357","395,438","944,594","1,173,473","689,549","487,383","334,824","1,180,066","1,455,861","84,788","67,924"
3743,2'-deoxycytidine 5'-monophosphate,Nucleotide,"Pyrimidine Metabolism, Cytidine containing",533,LC/MS Pos Early,298,975,308.06422,1032-65-1,13945,C00239,HMDB01202,"1,347,958","328,411","508,364","576,554","729,577","1,433,177","2,585,566","560,517","916,206","1,426,461","1,716,715","1,689,357","1,102,904","912,017","1,048,461","1,364,781","328,494","77,488","178,775","179,346","1,659,621","2,199,602","610,035","917,808","1,791,908","948,735","936,762","1,165,841","412,781","1,220,704","2,006,014","357,958","1,649,864","573,559","1,003,090","1,200,648","742,832","625,270","901,402","831,745","1,563,486","313,830","547,915"
3018,dehydrolithocholate,Lipid,Secondary Bile Acid Metabolism,31891,LC/MS Neg,100001067,5360,373.27482,1553-56-6,159623,,HMDB00502,"2,735,163","2,767,570","3,478,996","2,202,647","3,429,697","5,195,016","1,648,278","3,754,207","1,592,284","1,684,028","628,279","1,479,470","1,636,232","437,808","3,652,159","1,684,921","516,012","2,884,506","1,784,248","852,417","4,917,878","3,505,564","4,173,609","2,433,515","1,037,535","1,998,313","2,644,190","4,158,306","14,135,133","6,144,669","5,662,450","11,254,771","1,558,677","3,135,900","1,652,992","932,898","1,769,149","3,267,916","5,161,066","2,699,744","2,489,222","4,224,324","4,784,849"
2748,dehydrophytosphingosine*,Lipid,Sphingosines,63037,LC/MS Pos Late,100021236,1302,316.28462,,,,,"8,225,037","10,408,039","19,595,644","14,602,532","6,258,760","2,502,476","9,190,227","5,903,020","5,027,390","3,602,435","3,373,672","3,236,010","15,321,626","11,185,848","4,405,525","6,830,155","12,344,788","4,587,715","3,543,020","3,058,444","3,760,330","5,464,068","3,683,548","3,176,059","8,813,679","4,779,231","2,103,668","1,754,065","6,030,189","12,618,199","15,511,437","2,136,690","9,182,525","3,068,880","2,606,997","5,015,331","3,190,204","6,450,987","9,655,563","5,189,420","6,712,501","5,223,631","3,180,000"
3833,delta-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,33418,LC/MS Pos Late,100001216,2259,402.3492,119-13-1,92094,C14151,HMDB02902,"8,655,361","7,948,954","10,293,873","8,557,597","9,723,445","7,323,277","8,572,350","8,054,481","11,675,471","7,325,533","9,379,122","9,686,406","11,290,482","11,077,992","10,747,377","9,311,135","8,477,395","7,988,873","6,886,978","5,773,545","6,466,254","10,929,208","9,948,488","11,762,987","11,083,804","10,310,066","9,659,186","7,697,129","9,157,323","9,683,073","11,080,218","7,313,258","12,570,641","9,427,486","9,420,101","8,557,854","8,467,225","9,356,872","7,958,193","8,675,086","9,796,731","9,956,022","7,810,867"
1624,deoxycarnitine,Lipid,Carnitine Metabolism,36747,LC/MS Pos Early,100001662,2052,146.11756,6249-56-5,134,C01181,HMDB01161,"3,902,933","6,841,299","6,591,699","7,900,068","33,526,896","25,229,632","30,528,772","98,179,896","17,076,470","20,675,596","17,750,656","5,471,868","10,966,839","17,772,698","13,325,721","14,100,394","13,711,795","22,107,484","2,342,554","11,524,032","34,429,968","14,352,161","11,923,299","14,121,214","17,511,572","14,383,584","17,489,012","37,426,472","16,141,823","50,656,768","21,392,720","20,652,462","15,513,860","19,368,666","41,173,140","22,510,718","16,509,787","18,455,426","65,693,384","15,593,732","35,380,608","32,604,390","74,944,464"
2992,deoxycholate,Lipid,Secondary Bile Acid Metabolism,1114,LC/MS Neg,302,5294,391.28538,83-44-3,222528,C04483,HMDB00626,"79,195,808","68,796,448","116,007,336","215,090,608","98,729,576","885,464,384","363,103,648","804,862,464","78,162,464","67,846,000","51,713,148","198,756,656","259,495,856","334,508,640","273,254,496","268,458,144","150,040,112","206,515,264","78,576,368","107,372,680","346,903,008","340,299,648","232,029,664","437,455,840","530,958,048","112,692,968","525,560,384","281,331,072","451,563,808","588,484,672","527,236,448","308,026,816","418,492,896","245,957,696","179,302,672","211,607,568","197,243,936","355,410,144","616,956,480","468,461,696","241,447,376","311,076,032","364,866,080"
2994,deoxycholic acid 3-sulfate,Lipid,Secondary Bile Acid Metabolism,52969,LC/MS Neg,100006638,4880,235.11746,,,,,,,,,,"3,287,989","3,605,657","2,591,660",,,,,,,,"13,911","42,926","267,322",,"1,458,789","1,241,039",,"31,870",,"16,797","198,879","6,623,314","51,030","1,052,428","4,883,917","1,727,362",,,"639,870",,,,"1,574,642","2,606,020","600,897","228,358","99,383",
4227,deoxymugineic acid,Xenobiotics,Food Component/Plant,57394,LC/MS Pos Early,100001816,1036,305.13433,74235-24-8,,,,,"97,516","29,666",,"116,591",,"906,031","195,961","129,398","213,376","489,978","119,077","149,069","896,215","193,172","606,243",,"46,830",,"95,468","71,413","137,160","1,115,800","224,666","442,446","179,883","428,450","575,676","58,899","174,770","226,270",,"586,693","319,053","1,106,292","217,105","194,944","309,437","150,153","136,697","394,069","82,351",
2766,desmosterol,Lipid,Sterol,6065,LC/MS Pos Late,306,2364,367.33594,313-04-2,439577,C01802,HMDB02719,,"117,691","330,139","291,809","299,960","240,160","372,704","230,080","111,750","146,749","124,724","270,395","344,231","218,275","123,643","68,390","276,756","101,463",,"134,393",,"345,344","171,878","116,467","261,373","150,248","191,051","132,455","166,536","205,854","129,178","334,794","406,617","206,771","182,951","92,557","112,717","255,682","298,212","181,322","205,608","122,536","134,802"
1198,diacetylchitobiose,Carbohydrate,Aminosugar Metabolism,35158,LC/MS Pos Early,100001492,790,425.17659,35061-50-8,439544,C01674,HMDB03556,"1,106,042","640,846","594,927","679,021","869,500","85,198","103,228","93,013","227,650","107,637","110,673","157,350","193,558","136,298","50,185","85,103","439,453","758,330","528,685","801,107","56,672","95,407","74,588","158,653","116,313","198,888","79,217","151,615","70,983","63,678","52,528","91,719","214,830","129,553","170,598","177,866","101,435","227,804","104,991","85,336","107,599","83,786","132,364"
439,diacetylspermidine*,Amino Acid,Polyamine Metabolism,62105,LC/MS Pos Early,100020242,2510,230.18631,,,,,"5,000,536","10,388,565","2,908,086","2,548,204","5,169,147","4,256,139","8,085,808","14,734,394","5,679,035","6,213,475","8,698,926","21,725,264","5,854,143","9,161,187","5,899,433","4,167,176","8,263,164","14,129,264","24,936,796","12,767,584","11,638,346","9,539,179","14,122,514","15,185,181","15,101,321","9,145,023","10,477,073","20,431,404","11,452,994","7,889,870","32,132,448","16,093,904","6,153,177","6,313,716","7,569,181","13,689,415","2,394,296","4,378,306","3,562,363","6,079,420","2,782,262","8,994,397","11,930,445"
4101,diaminopimelate,Xenobiotics,Food Component/Plant,15130,LC/MS Pos Early,100000115,2569,191.10264,1476-39-7;2577-62-0,439283,C00666,HMDB01370,"1,625,145","1,167,611","365,610","503,179","938,800","905,072","417,648","741,705","69,092","144,573","219,384","1,714,590","498,584","376,560","416,938","328,279","569,987","1,950,102","1,426,863","864,981","617,082","485,470","344,145","320,605","369,636","107,807","1,089,517","2,013,765","972,448","486,693","418,951","1,657,768","601,047","1,252,756","622,223","429,840","767,572","395,972","584,140","502,478","845,382","680,807","2,062,321"
1346,dihomo-linoleate (20:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),17805,LC/MS Neg,1231,5730,307.26425,2091-39-6,6439848,C16525,HMDB05060,"5,435,473","5,959,816","8,131,884","9,171,527","7,301,116","16,891,514","15,269,049","29,650,988","2,181,573","9,861,039","3,452,463","10,450,818","4,786,735","5,015,799","9,408,448","2,814,915","7,502,737","4,036,539","15,072,889","5,300,679","10,311,999","8,210,144","17,945,442","8,640,832","8,278,342","1,952,550","4,562,614","11,252,625","24,972,916","17,826,732","8,735,720","27,975,224","7,266,262","4,665,837","6,127,969","6,406,025","3,742,548","13,248,703","16,240,457","9,976,213","12,467,640","15,492,239","30,151,904"
1341,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,C03242,HMDB02925,"5,189,040","4,597,669","9,397,300","10,093,646","10,340,164","31,217,622","24,016,420","22,516,016","3,983,028","12,682,191","5,730,516","13,991,552","10,865,784","10,945,443","16,069,834","5,868,416","9,528,978","5,714,824","13,973,407","4,279,664","11,795,570","9,154,603","21,840,180","14,860,055","14,151,485","4,039,407","10,264,807","14,132,419","34,498,664","39,530,816","15,160,502","23,716,712","10,554,303","7,923,108","12,675,514","15,194,549","9,110,544","23,380,588","30,041,416","21,102,320","14,545,155","15,101,869","16,814,220"
1605,dihomo-linolenoylcarnitine (C20:3n3 or 6)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57521,LC/MS Pos Late,100015840,1392,450.35777,,,,,,"55,933","196,644","167,766","94,864","115,819","528,490","192,173","104,039","250,769","94,254","80,195",,"84,110","60,543","93,823",,"94,541",,"66,103","131,619",,"116,008","50,149","75,428","113,901","107,627","85,945","711,443","240,546","587,086",,,"41,809",,,,"144,085","223,937",,,"79,625",
1606,dihomo-linoleoylcarnitine (C20:2)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57520,LC/MS Pos Late,100015839,1436,452.37343,,,,,,,"64,902","42,737",,"103,774","209,096","178,160",,"87,559","83,229",,"54,568","104,715","70,578",,"70,703",,,"82,289","75,018","48,450","98,979","56,288","82,405","66,399","84,407","145,405","143,965","90,719","133,652",,"62,403",,,"44,234",,"65,951","116,180","89,588","85,421",,
3859,dihydrobiopterin,Cofactors and Vitamins,Tetrahydrobiopterin Metabolism,35129,LC/MS Pos Early,100001506,1930,240.10912,6779-87-9,1879,C00268,HMDB00038,"145,636","77,376","51,026","81,583","182,742","113,416","565,814","218,978",,,"997,529",,"1,958,110","97,010","546,400","2,006,094",,,,,,"31,569",,,"1,560,441","22,875","50,660",,,"40,251","543,415",,"3,189,724","66,876","100,108","138,680","41,837","40,833","34,013","737,116","2,100,105",,
4188,dihydrocaffeate sulfate (2),Xenobiotics,Food Component/Plant,62524,LC/MS Neg,100020822,930,261.00744,,,,,"147,997",,,,"358,767",,"520,335",,"144,768",,"1,715,912",,"4,138,773","36,798","1,190,162","3,852,846",,,,,,,,,"3,666,882",,,,,,"394,526",,"9,299,465",,"172,161",,,,,"1,713,401","4,975,393",,
4230,dihydroferulate,Xenobiotics,Food Component/Plant,40481,LC/MS Neg,100003432,1928,195.06628,1135-23-5,14340,,,"1,639,473","647,445","326,652","284,451","1,682,487","527,128","1,162,773","1,066,819","379,587","458,636","1,669,870","4,351,263","853,136","768,316","1,372,032","1,687,371","161,974","703,409","1,977,973","1,095,941","1,001,927","841,525","821,011","688,766","1,437,801","433,689","2,317,763","2,728,599","565,806","719,041","294,007","1,591,576","2,711,661","697,744","547,851","2,855,882","634,578","319,328","541,124","642,314","2,096,976","1,132,341","4,340,537"
4231,dihydroferulic acid sulfate,Xenobiotics,Food Component/Plant,62857,LC/MS Neg,100020272,1310,275.02309,,187489,,HMDB41724,"225,167",,,,"456,192",,"286,452",,,,"713,931","21,331","1,369,770",,"385,778","2,071,019",,,,"21,760",,,,,"1,216,433",,"52,848","17,751",,,"56,548",,"6,687,412",,"19,227","38,906",,,,"335,423","2,127,522",,"13,932"
402,dimethylarginine (SDMA + ADMA),Amino Acid,Urea cycle; Arginine and Proline Metabolism,36808,LC/MS Pos Early,100001810,2850,203.15026,102783-24-4,123831,C03626,HMDB01539,"3,749,200","6,062,431","4,722,616","3,405,493","11,740,124","7,732,740","14,924,402","10,827,556","2,443,177","7,859,960","22,362,276","14,932,298","28,688,900","12,850,213","14,200,551","28,227,776","8,030,754","14,889,162","8,303,267","6,391,506","21,051,986","4,807,860","13,383,003","8,633,302","25,280,364","3,440,654","8,695,175","9,583,246","2,838,663","7,434,153","13,974,164","3,293,580","61,159,920","5,428,283","12,022,916","7,555,689","5,028,220","3,021,430","5,753,895","17,682,964","40,669,716","6,521,808","11,243,574"
5,dimethylglycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",5086,LC/MS Pos Early,806,1104,104.07061,1118-68-9,673,C01026,HMDB00092,"4,472,109","6,070,734","2,493,240","10,799,546","8,614,659","6,262,416","6,887,649","2,578,359","1,170,606","4,572,623","29,936,924","662,676","19,883,456","3,585,689","14,538,078","30,830,344","7,400,022","7,540,540","3,550,828","9,714,334","3,890,366","15,755,539","5,431,086","7,601,610","27,012,244","1,564,518","1,376,903","4,125,134","1,949,142","5,057,472","9,894,830","2,038,818","40,672,960","2,356,611","15,668,037","24,074,700","15,465,909","3,753,496","5,079,599","10,952,475","28,813,236","4,767,537","4,405,372"
426,dimethylguanidino valeric acid (DMGV)*,Amino Acid,Urea cycle; Arginine and Proline Metabolism,62783,LC/MS Pos Early,100020866,1891,202.11862,,,,,"369,758","126,197",,"74,795","1,044,926","189,365","966,654",,,,"3,233,421",,"7,538,084",,"1,479,891","5,306,126",,,,,,,,,"6,171,635",,,"52,892",,,"2,090,435",,"12,007,277",,,,,,,"2,417,959","4,084,715",,
1422,dimethylmalonic acid,Lipid,"Fatty Acid, Dicarboxylate",42978,LC/MS Polar,100004251,2702,131.03498,595-46-0,11686,,HMDB02001,"392,759","321,085","332,487","408,926","284,136","353,357","498,982","403,019","417,322","506,540","929,363","608,384","796,852","448,424","497,519","771,373","158,125","359,240","366,496","324,275","714,399","819,501","620,671","501,414","1,057,926","478,347","257,584","485,894","381,745","445,111","459,220","747,485","988,125","401,697",,"444,703","452,913","324,427","369,233","416,662","652,587","505,923","581,153"
4429,diosmetin,Xenobiotics,Food Component/Plant,48367,LC/MS Neg,100006022,4081,299.05611,520-34-3,5281612,C10038,HMDB29676,"954,337","379,317","318,139","486,500","979,294","197,757","2,145,322","246,440","971,026","487,448","1,219,369","321,034","763,795","765,841","1,021,342","1,257,506","431,855","498,985","256,575","380,584","514,753","783,781","164,689","408,353","578,568","488,675","589,067","252,371","310,924","395,811","271,814","240,387","1,196,631","930,495","967,763","1,803,186","503,577","896,128","868,292","679,846","1,032,579","363,834","281,342"
4800,diosmin (diosmetin 7-rutinoside),Xenobiotics,Drug - Cardiovascular,48366,LC/MS Neg,100006010,3905,607.16684,520-27-4,5702226,,,"1,910,124","51,144","33,624","48,848","63,088","617,540","211,880","155,843","133,289","794,560","119,352","173,492","163,017","101,318","70,285","210,152","43,334",,"19,526","320,841","29,413","48,058","32,197","276,122","74,584","135,745","46,124","56,006","105,778","70,655","82,372","92,674","224,387","580,472","158,634","310,181","106,031","93,823","132,743","379,092","60,010","103,985","55,721"
1345,docosadienoate (22:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),32415,LC/MS Neg,100001182,6034,335.29555,7370-49-2,5282807,C16533,HMDB61714,"266,907",,"412,210","415,583","356,707","617,134","660,846","817,399","158,697","308,451","156,166","490,597","296,677","236,804","397,033","155,036","410,111","193,089","651,765","343,044","203,307","412,679","942,441","451,736","479,972","126,337","167,013","445,043","724,645","607,008","596,008","727,828","392,408","229,890","315,831","352,885","203,712","641,611","668,341","438,058","357,759","589,148","1,296,613"
1332,docosahexaenoate (DHA; 22:6n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),44675,LC/MS Neg,100000665,5525,327.23295,6217-54-5,445580,C06429,HMDB02183,"2,282,581","1,114,355","3,051,042","3,319,302","3,389,834","7,152,743","5,673,870","3,651,308","2,585,352","3,742,809","3,037,605","1,454,264","3,203,110","3,671,682","5,783,548","3,038,155","2,769,507","1,777,222","1,529,647","2,847,939","1,350,014","4,096,335","6,927,316","6,851,364","5,070,961","3,845,235","6,597,102","4,303,254","5,830,356","4,812,896","4,052,962","2,454,071","7,108,130","4,180,075","4,489,178","3,495,037","3,019,633","7,375,574","9,447,901","4,877,862","3,862,593","1,400,916","661,012"
1331,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,HMDB06528,"457,099","505,436","670,088","734,708","731,207","2,132,983","1,950,469","2,720,104","568,411","1,123,410","493,250","1,447,043","1,147,348","1,095,092","1,306,418","751,820","601,061","452,594","748,489","468,456","1,287,223","934,461","1,933,672","1,745,093","1,263,862","368,633","1,295,476","1,476,996","2,351,231","4,040,816","1,225,034","2,181,000","1,518,166","726,939","1,602,655","1,455,775","1,093,663","2,270,318","1,731,749","2,133,683","1,400,524","1,539,890","1,733,672"
1344,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,C16513,HMDB01976,,,"879,747","956,409","422,477","1,049,524","761,265",,"279,079","742,634","311,244","400,520","362,998","598,147","451,264","245,449","1,198,996","855,411","1,124,298","952,866",,"1,009,758","2,540,675","1,729,953","1,298,867",,"547,651","618,601","1,721,984",,"1,479,704","934,104","605,246","373,696","734,257","401,189","264,256","1,865,052","1,328,078","842,880","691,939",,"261,064"
1449,dodecanedioate (C12-DC),Lipid,"Fatty Acid, Dicarboxylate",32388,LC/MS Neg,100001102,2990,229.14453,693-23-2,12736,C02678,HMDB00623,"2,105,842","2,182,965","1,482,179","1,073,678","1,214,005","4,081,465","938,648","5,749,928","603,668","2,033,515","1,618,765","14,347,008","968,093","1,276,496","3,221,398","1,751,234","620,815","1,752,060","8,561,684","487,598","5,230,544","2,069,208","2,383,955","1,523,005","974,914","855,040","2,489,295","6,598,739","2,004,077","3,103,155","1,717,512","6,728,384","1,320,087","2,265,038","3,230,140","1,899,756","1,719,779","1,886,820","2,129,732","2,455,471","1,279,229","7,342,455","15,790,716"
3879,D-urobilin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,40084,LC/MS Pos Late,100002569,935,589.30207,3947-38-4,6276321,C05795,HMDB04161,"881,927","2,757,479","1,226,307","2,099,561","1,491,746","1,715,933","1,008,768","2,289,768","1,447,190","2,098,151","824,722","2,070,977","998,085","1,817,320","1,544,362","1,207,695","2,229,139","4,239,160","926,673","1,556,612","1,065,042","1,525,177","2,017,584","1,508,646","1,131,379","948,358","1,611,508","2,360,775","1,766,083","3,048,423","1,698,151","1,270,645","1,274,236","1,783,754","1,932,620","3,400,641","1,792,918","2,518,626","3,155,133","2,548,808","2,142,022","2,686,184","2,448,969"
5089,ectoine,Xenobiotics,Chemical,35651,LC/MS Pos Early,100001635,1980,143.08151,96702-03-3,126041,C06231,,"206,317","325,701","117,512","980,070","233,842","102,837","173,633","162,908",,"46,760","345,617","313,419","585,339","117,886","224,937","530,509","115,266","277,419","241,134","228,770","138,345","157,627","168,251","136,981","724,936",,,"152,871","132,564","201,079","212,953","139,217","798,205",,"260,411","247,818",,"101,316",,"329,615","723,567","130,819","180,975"
2744,eicosanoylsphingosine (d20:1)*,Lipid,Sphingosines,57597,LC/MS Pos Late,100015870,1443,328.321,,,,,"2,113,771","2,620,453","3,489,900","4,551,722","2,179,850","3,712,135","4,237,105","4,041,698","2,743,004","1,792,875","846,310","2,153,911","2,577,354","2,320,859","3,715,348","3,403,583","2,923,608","1,208,370","1,328,352","1,684,510","2,337,410","4,915,991","5,872,420","5,861,068","2,396,451","3,071,627","2,262,756","2,919,094","6,898,276","6,733,949","4,808,324","6,132,838","2,133,615","2,050,870","767,599","798,403","1,583,293","1,533,130","2,069,216","1,686,561","2,019,295","2,829,570","2,451,374"
1330,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,C06428,HMDB01999,"2,087,103","1,364,026","1,805,421","1,473,012","3,350,024","4,655,071","4,838,978","2,093,774","2,406,184","2,487,540","2,776,199","1,308,247","2,349,369","2,300,526","3,065,704","2,121,599","1,294,915","1,415,077","744,638","1,436,263","1,244,710","2,775,420","2,884,432","3,639,120","2,729,548","3,442,042","4,854,199","2,504,939","2,698,645","2,830,982","2,235,690","1,164,621","3,392,843","2,048,276","2,936,211","2,777,240","1,801,701","2,333,448","6,163,468","2,058,627","1,956,510","845,079","438,467"
1464,eicosenedioate (C20:1-DC)*,Lipid,"Fatty Acid, Dicarboxylate",62923,LC/MS Neg,100021105,5095,339.25407,,,,,"280,763","420,975","242,391","265,705","291,545","730,259","124,830","709,875","160,052","249,333","89,873","1,045,735","135,072",,"104,003","40,862","202,436","410,295","627,267","147,964","529,937","196,616","457,056","115,889","117,358","89,007","260,888","244,063","726,945","230,323","224,679","1,208,915","148,101","186,844","150,115","53,279","80,810","209,398","392,041","267,982","102,001","614,909","1,385,584"
1310,eicosenoate (20:1),Lipid,Long Chain Fatty Acid,33587,LC/MS Neg,100001335,5950,309.2799,,5282768,C16526,HMDB02231,"10,468,073","6,916,571","12,741,960","14,751,317","18,610,200","17,288,844","20,024,020","13,235,972","21,055,862","12,820,537","8,190,911","12,719,665","15,007,449","12,877,842","26,896,798","16,150,626","14,985,361","10,035,314","21,746,944","11,185,482","9,056,297","27,886,226","64,283,900","30,706,856","18,944,560","7,451,217","11,006,892","14,944,491","23,403,540","37,931,100","30,179,644","51,991,932","25,143,144","12,157,819","15,323,235","15,922,924","10,528,641","37,538,912","23,279,386","23,498,116","16,219,096","21,268,914","21,500,772"
1607,eicosenoylcarnitine (C20:1)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57519,LC/MS Pos Late,100015838,1484,454.38909,,,,,,,"46,097","96,403",,"252,885","350,631","456,511","51,732","150,176","148,434","169,385","144,271","140,845","150,260","145,117","148,117","108,800",,"155,536","227,005","134,949","145,839","129,688","118,582","155,995","151,996","395,676","241,711","227,048","207,798","194,346","158,442","157,117","111,266","80,143","60,418","199,211","281,330","211,926","280,827","130,343","97,489"
4416,enterodiol,Xenobiotics,Food Component/Plant,39630,LC/MS Neg,100003072,4327,301.14453,80226-00-2,123725,,,"319,301","462,783","348,844","479,959","697,742","1,068,016","1,673,606","973,116","2,741,755","2,601,547","3,759,495","2,208,027","826,110","4,109,138","2,357,815","2,375,719","344,193","302,135","73,496","474,054","1,421,731","1,476,588","2,666,920","1,569,668","2,807,730","2,716,056","2,557,954","1,386,492","329,660","1,178,007","634,477","124,896","953,454","1,384,320","4,199,340","3,876,147","2,745,807","1,360,535","1,274,401","1,065,189","1,444,493","1,199,209","570,665"
4235,enterolactone,Xenobiotics,Food Component/Plant,39626,LC/MS Neg,100003070,4515,297.11323,78473-71-9,10685477,,,"7,309,979","5,920,141","7,534,114","8,756,773","7,842,386","10,017,509","8,890,691","14,515,754","25,121,252","12,433,786","9,125,264","18,518,636","14,715,406","8,879,802","8,674,641","6,688,442","9,025,496","7,982,917","9,878,142","6,124,598","7,213,843","18,682,378","12,627,027","19,529,010","10,407,057","4,382,868","5,664,396","18,929,330","16,528,186","13,366,224","9,924,723","20,090,350","12,402,098","13,363,198","22,179,474","10,415,142","18,043,132","9,508,410","18,584,716","14,209,040","14,611,840","12,002,873","19,778,944"
4237,equol,Xenobiotics,Food Component/Plant,36774,LC/MS Neg,100001725,4565,241.08701,531-95-3;94105-90-5,91469,C14131,HMDB02209,"33,261,036","24,043,052","31,288,066","34,635,724","41,325,224","36,068,644","48,072,932","36,831,164","78,617,904","55,704,540","74,168,208","47,846,656","60,041,300","58,592,688","56,485,900","49,169,848","44,638,484","28,244,612","24,231,856","19,469,672","18,324,306","46,482,848","37,894,624","51,476,288","59,620,124","41,607,016","29,156,924","30,710,220","31,182,566","54,028,512","31,402,276","25,854,886","75,981,504","33,850,820","97,168,120","55,863,044","49,757,024","29,191,826","57,966,960","52,704,172","51,566,300","24,867,804","18,035,732"
4238,equol glucuronide,Xenobiotics,Food Component/Plant,41948,LC/MS Neg,100003895,3215,417.1191,,,,,"58,891",,,,,"50,978","121,704",,"116,683",,"3,092,488",,"6,587,824","37,031","2,849,096","4,833,566",,,,,,,,"50,326","2,831,494","39,607","44,448",,,,,,"12,117,193","65,088","94,122",,"36,905",,,"600,450","391,259",,
4239,equol sulfate,Xenobiotics,Food Component/Plant,40478,LC/MS Neg,100003429,3630,321.04383,,,,,"4,965,310","961,702","747,846","1,254,136","6,653,576","1,589,953","14,015,940","714,227","7,013,112","1,136,414","22,250,568","860,460","52,510,136","1,324,290","8,591,199","33,900,984","1,674,948","437,702","225,104","496,565","442,315","1,399,929","845,959","1,706,414","34,065,396","948,894","2,016,624","974,187","312,125","1,307,223","4,163,221","162,126","80,235,760","430,319","5,550,673","1,706,413","1,273,890","583,680","1,194,233","20,723,398","43,147,352","579,714","151,569"
2799,ergosterol,Lipid,Sterol,27553,LC/MS Pos Late,100001020,2420,379.33594,57-87-4,444679,C01694,HMDB00878,"414,817","393,758","531,763","592,501","550,240","452,140","475,702","469,719","635,306","446,674","541,265","499,803","616,050","450,122","474,953","362,718","436,101","581,674","392,700","512,880","385,893","486,198","505,497","628,246","522,110","502,045","386,530","580,580","438,631","502,993","477,036","420,799","451,576","512,932","510,872","441,420","404,375","436,212","394,650","473,975","518,544","397,228","359,793"
4240,ergothioneine,Xenobiotics,Food Component/Plant,37459,LC/MS Pos Early,100002154,850,230.09578,58511-63-0,3032311,C05570,HMDB03045,"95,045","341,364","309,086","384,089","382,905","660,010","434,622","991,792","253,249","461,923","766,137","231,394","516,278","352,896","1,344,367","1,016,789","1,027,242","1,076,423","506,616","826,072","1,063,242","610,778","1,206,747","975,614","1,220,436","220,376","420,296","420,254","404,291","786,768","703,488","267,996","809,454","228,041","313,435","104,740","131,003","38,446","186,457","583,501","250,071","730,425","971,220"
1315,erucate (22:1n9),Lipid,Long Chain Fatty Acid,1552,LC/MS Neg,1087,6355.6,337.3112,112-86-7,5281116,C08316,HMDB02068,"1,668,355","1,571,938","4,212,309","4,567,777","3,686,507","3,562,908","5,877,958","3,451,344","7,840,109","4,001,995","2,325,304","3,673,178","3,797,351","2,969,874","10,073,315","7,548,616","4,997,952","1,643,766","3,993,304","3,610,065","2,263,986","10,332,548","25,684,062","11,514,212","6,311,652","2,071,268","1,508,640","4,420,638","8,303,596","9,344,046","11,769,268","10,395,614","6,588,894","2,239,414","3,398,707","3,273,461","2,627,672","6,181,557","5,151,223","3,611,246","3,296,464","4,447,271","4,414,402"
4242,erythritol,Xenobiotics,Food Component/Plant,20699,LC/MS Polar,100000846,1491,167.05611,149-32-6,222285,C00503,HMDB02994,"92,172",,,,"154,368",,"403,926",,,,"1,287,369",,"2,109,201",,"695,368","2,889,271",,,"105,113",,,,"53,221",,"1,653,497",,,,,,"266,689",,"4,334,235",,,,,,,"508,479","1,637,064",,
1219,erythronate*,Carbohydrate,Aminosugar Metabolism,42420,LC/MS Polar,100001320,2186,135.02989,88759-55-1,2781043,,HMDB00613,"18,468,854","10,619,774","6,457,583","7,728,894","22,027,586","10,364,893","16,984,460","9,778,160","4,266,150","6,973,922","56,825,144","22,185,900","98,676,760","5,603,646","29,408,084","75,781,112","3,747,926","15,719,173","8,620,588","7,434,820","8,921,171","10,095,378","8,955,017","9,681,697","71,588,432","6,342,143","17,322,852","32,733,458","3,569,376","9,110,073","14,973,195","4,788,703","208,663,712","11,444,294","21,787,700","10,750,533","12,707,364","8,150,874","12,108,786","28,362,302","91,338,264","8,705,409","11,223,890"
4408,ethyl alpha-glucopyranoside,Xenobiotics,Food Component/Plant,63152,LC/MS Pos Early,100015965,1248,226.12852,34625-23-5,428040,,,"202,676","231,116","1,307,623","1,497,830","243,519","395,436","332,716","372,476","89,359","149,794","845,412","327,244","1,651,559","459,604","503,999","2,495,884","1,551,286","65,037","770,150","589,419","358,347","59,507","188,666","147,541","1,305,046","215,333","86,474","291,950","249,784","324,895","493,525","375,213","2,294,993","247,943","255,550","268,502","291,271","184,770","290,263","817,930","903,117","251,647","291,469"
323,ethylmalonate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15765,LC/MS Polar,2054,2785,131.03498,601-75-2,11756,,HMDB00622,"10,366,431","25,033,548","9,175,418","16,198,323","20,743,580","4,647,738","13,847,554","7,645,902","3,303,568","1,490,798","18,651,204","6,332,324","40,352,984","29,813,608","10,227,703","27,218,754","8,685,449","25,501,348","26,248,028","28,687,650","6,727,805","956,616","7,506,872","8,403,441","45,290,448","269,707","8,728,508","28,239,896","629,849","3,016,014","23,062,022","774,583","67,496,096","5,481,303","16,072,687","14,436,833","636,747","663,809","490,284","15,213,430","42,559,616","733,890","1,574,642"
3807,flavin adenine dinucleotide (FAD),Cofactors and Vitamins,Riboflavin Metabolism,2134,LC/MS Neg,327,2425,784.14985,146-14-5;84366-81-4,643975,C00016,HMDB01248,"19,781","42,498","24,210","16,942","22,941","26,458","19,587","188,398",,"46,808",,"570,769",,"22,481",,,,"140,754","228,797","25,174","229,040","31,583","111,809",,,,,"38,020","114,106","116,665","38,078","350,055",,"14,123","36,894","35,008","17,522","33,117","52,124",,"19,106","199,176","566,590"
4246,ferulate,Xenobiotics,Food Component/Plant,35630,LC/MS Neg,100001542,1755,193.05063,537-98-4,445858,C01494,HMDB00954,"9,837,345","7,343,978","7,385,166","4,855,799","10,340,468","4,736,480","6,960,925","4,118,580","8,609,116","7,131,807","6,642,139","3,636,363","7,151,731","7,113,802","7,169,567","6,955,439","3,499,590","7,258,050","7,701,723","6,286,316","4,787,842","8,753,826","3,271,080","5,712,614","6,858,367","7,217,884","6,211,375","7,737,876","7,088,149","9,251,732","5,698,392","4,530,930","7,320,445","6,502,766","11,763,743","9,317,607","10,152,192","7,423,664","14,311,846","7,283,761","9,631,376","9,058,870","5,333,286"
4247,ferulic acid 4-sulfate,Xenobiotics,Food Component/Plant,47114,LC/MS Neg,100005389,1200,273.00744,86321-29-1,6305574,,HMDB29200,"579,127","96,764","41,486","41,976","868,781","36,959","790,210","20,189","86,873","27,003","2,423,918",,"5,075,076","23,333","2,334,460","4,409,611","34,614","27,062","29,102","42,327","18,523","18,461",,"17,616","4,363,733","42,059","84,064","44,637",,"61,932","450,086",,"10,572,394","39,073","383,235","76,226","41,558","32,306","115,881","1,581,554","3,502,725","46,995",
4430,feruloylputrescine,Xenobiotics,Food Component/Plant,48518,LC/MS Pos Early,100006048,2862,265.15467,501-13-3,5281796,C10497,,"138,071","116,362","301,071","107,985","193,640","132,876","135,282","80,223","118,804","287,503","138,514","107,807","127,261","128,396","198,918","207,508","143,399","191,751","55,087","156,887","89,920","159,737","48,848","220,914","130,563","135,929","238,421","398,273","79,418","179,306","189,336","78,461","332,842","160,090","147,138","230,583","141,520","195,347","282,132","144,679","251,158","108,190","82,976"
4248,ferulylglycine (1),Xenobiotics,Food Component/Plant,54936,LC/MS Neg,100010912,2239,250.07209,,,,,"160,748",,,,"311,316",,"135,604",,,,"405,762",,"524,592",,"136,700","615,620",,,,,,,,,"697,493",,,,,,"156,643",,"980,347",,"48,490",,,,,"854,038","1,381,095",,
3808,flavin mononucleotide (FMN),Cofactors and Vitamins,Riboflavin Metabolism,15797,LC/MS Neg,100000251,2390,455.09733,130-40-5,710,C00061,HMDB01520,,"28,011","43,308","23,150",,,,"159,726","23,297","65,122",,"685,282",,,,,,"85,767","604,227","17,364","242,213","23,452","105,173","19,881",,"12,828",,"57,751","200,708","121,465","28,722","615,111",,,,"30,417",,"34,301","57,508",,,"307,620","1,089,409"
76,formiminoglutamate,Amino Acid,Histidine Metabolism,43493,LC/MS Pos Early,100002500,1880,175.07134,816-90-0,439233,C00439,HMDB00854,"14,146,750","13,978,709","8,961,523","4,702,036","13,373,929","6,413,682","6,809,216","30,954,528","2,444,390","11,850,847","6,102,078","31,989,196","4,744,399","6,530,649","5,660,648","6,132,485","7,003,542","23,411,724","31,290,988","11,686,725","30,922,712","16,637,011","62,349,428","9,882,216","8,750,372","4,106,598","4,729,077","31,298,844","17,622,928","12,177,814","15,128,561","28,225,816","4,349,937","7,490,599","7,810,207","6,110,267","7,517,254","4,642,198","9,326,248","5,725,150","8,243,259","12,500,253","20,886,724"
4250,formononetin,Xenobiotics,Food Component/Plant,35657,LC/MS Neg,100001632,4531,267.06628,485-72-3,5280378,C00858,HMDB05808,"607,113","178,574","1,436,870","1,570,233","5,314,031","127,174","257,571",,"2,132,280","50,667","299,029",,"366,125","218,571","182,745","240,254","2,461,465","1,223,876","1,123,315","1,651,088","68,325","1,971,095","418,734","973,326","3,899,496","56,774","128,398",,,,"70,647",,"571,522","266,055","366,055","340,955","89,154","114,265","228,564","448,591","2,247,392","49,631","26,733"
1138,fructose,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",48195,LC/MS Polar,878,2065,225.06159,57-48-7,5984,C00095,HMDB00660,"1,437,218","9,121,912","5,866,571","1,317,593","2,987,946","782,524","1,088,114","8,323,110","461,076","1,027,029","1,651,570","45,955,200","2,329,399","1,026,339","643,994","1,300,615","502,513","9,875,115","10,762,146","674,207","6,782,121","1,148,750","3,112,928","1,102,884","1,265,397","605,262","639,961","4,182,016","1,412,612","5,004,745","1,449,849","5,037,296","1,765,724","620,051","1,809,018","1,331,030","1,290,714","1,279,380","3,075,594","933,844","2,414,894","5,024,791","17,284,130"
126,fructosyllysine,Amino Acid,Lysine Metabolism,46227,LC/MS Pos Early,100005373,2784,309.16563,21291-40-7,123708,,,"2,163,092","2,096,475","1,365,597","1,222,460","3,073,539","801,834","1,444,178","1,393,879","605,978","772,788","4,267,757","5,447,500","4,578,595","1,404,036","2,677,527","7,139,803","1,558,024","5,807,803","3,764,405","1,580,641","1,434,044","815,477","1,211,853","1,132,047","3,206,024","899,530","1,452,160","2,658,632","603,283","1,347,751","1,101,372","1,184,980","7,895,274","1,460,759","1,245,429","799,664","1,230,029","613,598","917,543","2,998,468","5,636,413","1,159,069","2,751,478"
1189,fucose,Carbohydrate,Aminosugar Metabolism,15587,LC/MS Polar,918,1626.4,209.0667,2438-80-4,19466,C01018,HMDB00174,"13,500,422","8,488,845","5,801,544","5,353,394","11,988,655","5,729,671","7,989,209","7,302,357","6,527,963","8,700,206","6,530,556","7,904,762","10,964,952","7,716,857","6,483,363","6,463,443","4,427,169","9,646,242","7,890,941","8,734,580","11,207,883","12,675,464","4,756,537","2,658,160","7,599,657","7,300,346","7,752,456","7,766,642","6,869,090","11,792,953","4,714,248","4,460,269","19,870,532","8,219,115","14,773,447","12,183,607","14,629,346","7,965,615","11,822,178","11,150,796","19,067,560","7,670,312","7,431,972"
2798,fucosterol,Lipid,Sterol,21187,LC/MS Pos Late,100000930,2688,395.36724,17605-67-3,5281328,C08817,HMDB02374,"1,720,836","2,175,641","2,373,816","2,404,244","1,962,229","2,926,316","2,527,553","2,767,753","2,260,852","1,805,913","3,255,491","1,979,560","2,387,343","2,643,897","2,214,060","2,215,777","2,468,235","2,445,079","1,749,855","1,259,483","1,920,213","1,904,984","1,978,333","2,284,836","1,920,703","2,794,467","2,620,036","2,255,547","2,169,557","2,007,251","2,357,444","1,442,420","2,163,776","2,155,177","2,625,169","2,297,590","1,337,034","2,703,002","2,372,996","2,565,882","3,022,350","1,968,349","1,684,243"
1237,fumarate,Energy,TCA Cycle,1643,LC/MS Polar,330,3084,115.00368,100-17-8,444972,C00122,HMDB00134,"8,549,610","6,825,937","6,554,091","6,061,351","8,392,347","19,320,048","21,244,716","11,079,179","7,684,115","16,461,285","28,819,520","3,148,912","29,097,404","45,374,132","20,440,562","27,756,270","18,536,078","9,032,663","3,419,143","9,964,604","9,565,243","26,632,320","24,396,132","17,294,720","25,910,244","9,014,596","21,719,728","20,242,664","3,288,908","8,076,546","9,829,043","2,199,178","25,306,944","18,148,938","9,508,053","16,154,484","18,636,674","5,032,252","6,695,638","16,602,623","20,168,492","7,320,545","3,094,598"
1154,galactitol (dulcitol),Carbohydrate,"Fructose, Mannose and Galactose Metabolism",1117,LC/MS Polar,1003,2360,181.07176,608-66-2,11850,C01697,HMDB00107,"172,804","196,536","138,531","81,131","278,962","48,111","153,017","391,010","67,284","122,504","262,974","734,462","469,788","73,754","327,927",,"116,130","371,770","558,595","99,219","552,249","159,558","224,946","68,923","514,409","49,570","109,446","202,552","340,079","82,079","213,862","627,490","905,437","67,642","290,596","142,110","190,988","124,369","187,879","179,638","566,062","355,255","934,192"
1164,galactonate,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",27719,LC/MS Polar,100001026,3085,195.05102,299-28-5,128869,C00880,HMDB00565,"3,101,334","1,201,400","211,120",,"2,520,953",,"615,196",,,,"1,662,706","1,470,989","4,959,198",,"379,728","3,560,003",,"653,031",,"659,373","530,435","159,908",,,"3,159,445",,"226,694","454,891",,"558,020",,"222,840","9,878,391","229,791","658,444","224,819","487,991",,"263,407","1,462,729","4,606,566","480,525","721,385"
4255,galacturonate,Xenobiotics,Food Component/Plant,20758,LC/MS Polar,100000873,3527.2,193.03537,91510-62-2,84740,C08348,HMDB02545,"66,538,904","34,089,148","15,655,100","14,542,506","41,609,000","2,327,796","18,613,230","22,670,908","29,180,062","39,134,680","14,276,430","66,576,680","20,777,914","17,823,650","9,129,231","16,592,765","15,259,808","31,852,056","52,937,060","13,676,958","60,496,996","36,128,064","19,794,700",,"14,121,698","22,709,352","14,855,811","21,553,532","25,243,594","60,752,000","17,370,452","42,821,172","18,849,180","19,425,132","62,846,668","40,725,860","46,839,876","24,791,562","49,140,664","23,854,998","33,596,072","42,522,392","46,216,156"
526,gamma-glutamyl-alpha-lysine,Peptide,Gamma-glutamyl Amino Acid,55015,LC/MS Pos Early,100010901,2784,276.1554,,65254,,,"588,528","713,446","284,174","302,740","654,593","375,379","247,248","291,584","169,766","152,717","236,380","523,692","310,316","304,970","358,782","277,429","621,263","1,579,370","1,172,896","532,815","421,964","209,703","512,270","428,264","205,277","218,998","352,653","762,711","386,967","257,989","314,505","571,693","264,548","463,061","367,400","177,521","313,945","154,314","321,517","262,988","267,719","311,360","850,771"
527,gamma-glutamyl-epsilon-lysine,Peptide,Gamma-glutamyl Amino Acid,33934,LC/MS Pos Early,100001262,2725,276.1554,17105-15-6,7015685,,HMDB03869,"419,556","735,540","503,579","410,599","745,415","149,023","229,028","110,186","98,430","45,165","209,393","390,550","87,141","91,502","170,172","138,861","333,607","1,505,379","847,340","496,915","217,634","99,501","316,318","125,483","58,870","268,711","178,244","150,452","192,508","144,822","213,697","192,413","111,185","197,106","144,540","116,232","124,833","41,665","154,997","191,519","562,517","160,596","341,646"
521,gamma-glutamylglutamine,Peptide,Gamma-glutamyl Amino Acid,2730,LC/MS Pos Early,1140,1430,276.11902,10148-81-9,150914,C05283,HMDB11738,"1,243,637","535,014","226,076","200,726","1,037,096","481,722","308,659","135,664","263,879","199,875","302,891","326,720","538,353","320,235","199,234","236,067","925,721","1,114,450","547,806","646,272","281,232","183,302","261,802","305,664","218,189","198,891","377,763","543,385","274,583","193,480","346,806","270,037","519,285","528,916","735,490","266,175","483,084","149,402","319,865","359,663","502,794","312,190","385,017"
522,gamma-glutamylglycine,Peptide,Gamma-glutamyl Amino Acid,33949,LC/MS Pos Early,100001294,1535,205.0819,1948-29-4,165527,,HMDB11667,"112,524",,,,"230,091","581,289","190,940",,,,,,"356,265","137,240","184,403",,"622,165","548,970","339,820",,,,"375,680","241,686",,,"277,158","985,803",,,"233,839",,,"252,926","513,746",,"348,288",,"133,057","178,940",,,
524,gamma-glutamylisoleucine*,Peptide,Gamma-glutamyl Amino Acid,34456,LC/MS Pos Early,100001485,2940,261.1445,,14253342,,HMDB11170,"1,263,902","538,673","282,176","293,324","918,282","743,529","423,591","387,306","1,352,198","376,916","324,955","311,720","490,091","439,833","534,483","269,969","2,022,018","1,763,803","722,217","858,864","560,025","383,039","810,356","714,751","249,215","365,327","541,587","1,052,393","418,288","320,824","592,975","390,389","313,761","784,250","1,123,935","349,261","1,162,012","275,383","397,417","676,929","505,185","463,205","552,726"
525,gamma-glutamylleucine,Peptide,Gamma-glutamyl Amino Acid,18369,LC/MS Pos Early,1268,2991,261.1445,2566-39-4,151023,,HMDB11171,"1,245,928","1,492,369","961,498","826,689","1,618,451","565,241","489,345","368,373","748,808","360,016","395,448","1,484,360","416,867","291,586","550,896","421,529","1,441,948","3,408,147","2,644,697","1,381,267","987,420","441,910","1,081,570","442,494","280,599","1,463,006","532,592","946,114","593,394","510,388","739,031","752,643","407,709","947,151","1,284,591","635,756","949,797","267,883","559,370","552,386","761,805","695,679","1,147,503"
528,gamma-glutamylmethionine,Peptide,Gamma-glutamyl Amino Acid,44872,LC/MS Pos Early,100001313,2640,279.10092,17663-87-5,7009567,,HMDB29155,"793,098","811,931","205,640","208,749","672,618","383,308","236,043","252,329","139,256","172,140","244,347","468,413","553,263","231,839","288,558","255,586","864,662","1,545,149","1,082,404","644,552","470,214","223,497","631,160","357,944","210,376","188,574","312,100","788,347","471,929","188,957","435,160","461,479","330,460","404,123","493,892","197,807","407,574","147,046","270,022","317,464","339,374","394,407","715,950"
529,gamma-glutamylphenylalanine,Peptide,Gamma-glutamyl Amino Acid,33422,LC/MS Pos Early,100000491,2992,295.12885,7432-24-8,111299,,HMDB00594,"463,599","420,317","179,742","158,745","499,220","246,131","209,422","116,520","181,035","150,651","198,365","247,265","215,074","146,149","187,174","144,404","520,497","877,165","484,804","364,002","205,721","151,604","296,093","187,267","155,650","121,576","228,466","400,398","134,922","83,011","250,387","155,401","229,670","299,307","375,036","165,270","340,576","89,702","177,687","161,143","250,781","233,169","322,484"
530,gamma-glutamylthreonine,Peptide,Gamma-glutamyl Amino Acid,33364,LC/MS Pos Early,100001314,1750,249.10812,5652-48-2,76078708,,HMDB29159,"1,015,653","626,903","286,634","385,560","808,922","812,191","452,888","456,612","257,757","364,768","473,376","581,676","514,142","437,390","385,410","276,209","1,207,128","1,402,764","852,824","753,024","586,186","393,840","527,498","511,529","336,582","303,722","472,946","830,276","468,797","405,437","520,587","561,668","506,960","618,200","735,672","416,720","709,868","325,627","558,964","512,775","459,418","586,894","995,555"
532,gamma-glutamyltyrosine,Peptide,Gamma-glutamyl Amino Acid,2734,LC/MS Pos Early,1102,2518,311.12377,7432-23-7,94340,,HMDB11741,"447,590","427,076","215,916","213,946","432,691","308,354","227,874","195,961","182,429","183,577","219,118","253,066","254,555","136,934","227,231","167,104","594,502","831,665","424,046","419,331","317,300","133,257","433,694","252,589","128,748","143,970","278,040","409,805","169,782","158,376","278,851","195,442","285,039","363,722","331,255","210,095","314,674","131,519","233,345","243,583","235,477","286,385","459,484"
533,gamma-glutamylvaline,Peptide,Gamma-glutamyl Amino Acid,43829,LC/MS Pos Early,100001126,2700,247.12885,2746-34-1,7015683,,HMDB11172,"1,056,960","905,600",,,"330,470","1,389,914","630,829","402,304","534,123","565,184","356,640","497,034","444,230","795,864","325,729","121,138","2,059,382","2,077,040","884,209","420,162","890,479","352,279","1,293,977","1,082,804","178,384","305,269","945,890","2,019,738","776,440","288,623","1,026,354","331,526","109,225","1,204,471","996,725","564,718","830,130","474,324","623,678","912,799","382,009","213,379","95,050"
3851,gamma-tocopherol/beta-tocopherol,Cofactors and Vitamins,Tocopherol Metabolism,52473,LC/MS Pos Late,100008998,2384,416.36427,,,,,"45,497,312","39,171,968","37,276,448","33,443,508","45,030,784","19,313,576","21,561,108","20,004,568","35,838,888","20,340,236","25,464,440","25,547,580","35,517,252","40,495,988","33,237,128","30,526,352","39,825,352","41,804,896","32,209,440","23,951,858","14,357,207","30,484,838","29,753,860","33,663,596","31,326,460","24,237,780","23,074,980","19,463,776","22,891,792","25,113,918","29,892,684","18,301,122","40,630,896","26,352,568","21,658,408","19,999,672","18,552,848","25,247,888","24,542,902","24,458,874","27,062,524","31,580,472","20,321,564"
3836,gamma-tocotrienol,Cofactors and Vitamins,Tocopherol Metabolism,37501,LC/MS Pos Late,100001981,1918,410.3179,14101-61-2,5282349,C14155,HMDB12958,"2,616,047","2,381,478","4,258,608","3,100,290","3,503,249","2,086,810","2,799,333","2,294,958","4,591,105","2,340,204","3,034,227","3,242,885","3,869,562","3,604,375","3,530,822","2,878,153","2,878,829","3,172,688","2,560,498","2,089,488","1,933,467","3,946,257","3,888,033","3,867,795","3,209,453","4,280,136","2,963,515","2,315,996","3,370,688","3,546,688","3,637,486","2,720,400","4,374,870","2,712,061","3,474,528","2,610,184","2,519,482","2,518,132","1,685,479","2,524,581","2,409,180","3,219,789","2,247,441"
4090,genistein,Xenobiotics,Food Component/Plant,32448,LC/MS Neg,100001221,3754,269.04554,446-72-0,5280961,C06563,HMDB03217,"16,618,005","5,352,776","7,049,788","4,820,414","17,950,184","4,023,518","10,786,840","2,619,402","22,465,692","7,921,158","17,234,816","3,550,586","17,096,074","10,549,340","15,719,270","24,946,416","7,202,988","4,627,697","4,101,513","3,947,204","3,267,428","5,486,143","2,064,228","3,497,038","11,476,098","8,040,150","6,430,709","6,555,786","2,924,503","4,860,402","6,209,178","1,406,215","36,105,608","15,420,434","28,965,224","12,061,247","11,305,967","6,968,755","17,612,966","13,179,492","24,856,810","4,392,012","2,414,662"
4226,genistein sulfate*,Xenobiotics,Food Component/Plant,62061,LC/MS Neg,100020207,3616,349.00236,,,,,"2,198,659","192,886","340,381","615,612","2,385,185","124,088","1,933,877","98,286","6,397,843","686,967","1,329,108","130,566","831,464","470,323","1,706,789","1,914,228","643,961","297,395","75,063","295,705","176,328","999,296","235,285","1,233,993","2,135,532","1,847,419","1,885,868","234,285","204,055","554,801","232,242","41,063","3,132,052","775,970","1,427,149","1,719,153","948,644","486,624","494,888","1,161,856","1,233,265","188,158","127,430"
191,gentisate,Amino Acid,Tyrosine Metabolism,18280,LC/MS Polar,100000447,905,153.01933,490-79-9,3469,C00628,HMDB00152,"20,277,140","14,900,024","3,776,133","5,937,762","26,277,786","13,879,527","9,433,334","13,305,936","3,213,487","9,616,875","34,127,760","47,819,396","22,290,928","19,331,648","19,217,812","25,326,832","6,486,423","41,099,576","16,834,464","17,194,144","12,043,128","2,372,038","11,756,978","2,666,510","25,666,710","9,675,996","18,081,002","26,041,368","1,997,397","12,631,796","4,667,577","6,634,382","38,900,224","15,482,126","26,646,996","21,971,716","27,470,488","7,690,650","17,442,636","17,734,250","35,435,220","19,907,136","26,762,982"
4161,gluconate,Xenobiotics,Food Component/Plant,587,LC/MS Polar,338,2922,195.05102,527-07-1,10690,C00257,HMDB00625,"2,324,975","3,969,804","692,667","570,467","1,147,411",,"356,547","754,964",,"858,344","660,756","776,900","2,237,831","982,997","375,580","540,018","1,466,934","2,549,051","5,883,819","1,906,437","1,106,188","464,718","559,975","632,251","757,689","1,152,792","483,362","362,694","1,206,478","1,906,075","708,743","1,581,563","947,352","915,618","255,215","1,109,273","171,983",,"822,082","1,022,479","400,461","2,641,719","4,451,601"
1023,glucose,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",48152,LC/MS Polar,572,2342,225.06159,50-99-7,79025,C00031,HMDB00122,"390,228,544","257,964,272","236,844,592","236,574,928","373,217,280","194,981,872","165,545,264","232,394,256","141,007,744","157,295,200","200,400,912","581,035,008","147,720,176","198,454,400","131,520,208","167,077,712","61,650,840","342,253,952","286,174,560","193,385,632","233,692,768","188,539,312","127,738,720","59,318,076","106,908,184","230,205,712","209,858,432","357,924,640","99,651,824","282,225,920","153,529,968","124,929,672","212,968,000","199,784,352","245,740,656","190,234,704","278,466,208","180,393,952","297,222,688","155,429,344","209,972,688","192,909,664","311,179,520"
1196,glucuronate,Carbohydrate,Aminosugar Metabolism,15443,LC/MS Polar,100000257,3233.3,193.03537,207300-70-7,444791,C00191,HMDB00127,"13,512,451","9,000,990","6,281,799","4,956,063","16,668,839","6,447,821","11,133,072","8,874,798","6,244,889","9,086,018","34,278,660","19,556,460","52,068,124","5,648,511","15,867,731","44,698,792","4,920,878","8,459,039","13,912,401","4,934,444","11,171,997","6,917,859","5,791,195","3,470,035","42,957,548","4,929,675","4,153,758","6,806,964","9,647,702","14,185,204","13,465,800","11,955,582","60,380,476","4,473,826","11,847,168","10,415,521","7,644,465","6,366,509","12,667,515","21,333,698","37,875,120","15,650,183","19,448,400"
42,glutamate,Amino Acid,Glutamate Metabolism,57,LC/MS Pos Early,561,1500,148.06044,56-86-0,611,C00025,HMDB00148,"629,602,112","748,464,832","508,826,016","427,466,688","735,291,712","378,588,544","248,935,888","628,155,264","277,024,704","331,177,760","402,551,456","1,456,623,232","589,860,864","250,559,152","288,248,608","471,333,632","602,119,616","1,577,845,504","1,333,539,968","620,448,192","1,006,477,888","301,326,432","755,658,432","296,587,584","423,886,880","253,265,632","303,545,312","602,079,552","436,473,056","537,241,152","368,584,928","751,569,920","694,449,984","271,814,528","489,523,040","249,714,848","359,655,840","230,819,744","395,384,032","302,238,752","391,945,952","787,282,048","1,866,293,504"
51,"glutamate, gamma-methyl ester",Amino Acid,Glutamate Metabolism,33487,LC/MS Pos Early,100001103,2170,162.07609,1499-55-4;1499-55-4,68662,,HMDB61715,"717,072","1,365,337","707,261","558,506","1,068,635","520,883","441,538","1,152,076","505,183","726,591","490,588","2,502,344","450,779","568,804","422,404","471,725","983,214","2,451,495","1,530,942","1,047,333","1,437,749","550,778","814,774","382,233","387,825","574,088","382,503","787,600","722,143","772,366","504,415","1,542,670","592,139","704,213","771,881","596,554","554,433","428,318","659,466","590,246","459,865","1,258,587","2,912,796"
43,glutamine,Amino Acid,Glutamate Metabolism,53,LC/MS Pos Early,563,1291,147.07642,56-85-9,5961,C00064,HMDB00641,"160,264,768","163,744,880","149,945,104","117,537,400","241,028,640","35,113,140","50,207,028","42,550,008","61,592,416","50,048,888","64,173,148","87,738,568","81,777,032","41,920,568","41,375,532","45,590,312","104,670,416","202,804,272","118,696,952","140,515,360","61,607,480","48,090,264","47,593,304","26,901,380","40,107,652","85,835,920","61,226,100","45,225,392","43,314,980","47,988,136","53,556,472","42,969,224","76,531,928","71,809,088","76,376,744","52,164,048","71,299,264","25,826,132","49,297,484","49,712,420","75,685,160","54,522,584","65,070,636"
668,glutaminylleucine,Peptide,Dipeptide,42994,LC/MS Pos Early,100003160,3009,260.16049,,,,,"2,994,895","5,487,501","5,837,779","3,291,354","3,485,641","530,508","1,061,742","947,687","2,745,337","941,955","864,245","4,588,299","923,576","561,315","1,924,263","2,088,993","2,294,978","3,731,800","7,299,342","2,490,320","2,307,621","1,386,571","2,438,853","959,303","842,105","6,103,707","1,034,182","977,303","2,216,345","2,003,307","1,073,731","1,845,001","1,164,231","1,430,690","2,893,656","2,061,358","2,418,713","709,898","2,263,415","1,136,036","2,125,475","2,049,342","2,950,978"
1424,glutarate (C5-DC),Lipid,"Fatty Acid, Dicarboxylate",396,LC/MS Polar,339,2900,131.03498,110-94-1,743,C00489,HMDB00661,"5,662,297","7,004,384","4,833,103","4,150,074","13,968,855","2,713,245","12,357,866","25,591,696","10,896,852","4,479,503","10,740,067","35,750,832","19,303,302","13,793,114","9,941,525","16,823,692","5,255,468","20,768,878","14,565,869","6,291,596","15,434,494","9,541,220","11,680,370","13,686,185","13,514,725","6,588,126","6,615,460","20,256,256","4,961,623","8,347,244","20,878,470","13,254,677","23,820,684","8,626,122","11,114,049","12,667,124","10,181,071","9,893,737","11,025,121","10,135,978","11,214,539","13,426,799","39,310,360"
1043,glycerate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",1572,LC/MS Polar,1052,2070.4,105.01933,600-19-1,752,C00258,HMDB00139,"346,760,576","225,407,584","163,754,512","78,894,328","319,775,168","171,789,328","140,005,440","70,705,616","94,756,088","98,315,056","295,342,432","82,542,096","116,394,528","127,379,072","302,138,528","106,409,216","218,871,680","338,937,664","175,040,288","208,062,880","88,178,240","156,402,256","74,147,312","84,669,920","88,113,256","116,680,040","174,876,160","199,018,048","69,216,768","130,682,864","91,425,184","38,809,552","164,721,968","145,764,480","265,053,200","132,852,288","185,753,632","152,707,728","224,426,608","125,088,184","235,436,224","103,779,488","51,555,884"
2459,glycerol,Lipid,Glycerolipid Metabolism,15122,LC/MS Neg,1254,758,91.04007,56-81-5,753,C00116,HMDB00131,"9,084,589","4,901,891","5,800,452","4,517,073","6,985,660","3,923,023","4,446,589","3,584,029","5,630,003","3,373,502","3,703,775","8,318,117","4,151,295","5,844,927","4,184,634","4,006,294","3,280,854","5,590,437","5,256,294","3,559,991","3,707,349","6,452,133","3,130,822","5,147,082","4,174,597","7,800,187","7,304,929","5,949,206","3,018,208","5,381,886","4,451,083","2,745,422","6,302,388","5,405,440","10,430,477","4,879,656","5,556,967","6,239,667","8,425,255","4,827,627","4,855,389","5,401,027","3,325,638"
2460,glycerol 3-phosphate,Lipid,Glycerolipid Metabolism,43847,LC/MS Pos Early,100000258,580,173.02095,29849-82-9,754,C00093,HMDB00126,"2,022,854","1,907,536","1,894,268","1,620,505","1,679,582","562,097","474,170","592,751","306,202","313,067","290,937","7,017,258","312,295","252,026","388,947","519,956","1,346,612","1,870,497","4,327,727","1,274,926","490,193","368,056","358,909","449,237","387,977","1,526,111","757,398","945,767","1,533,871","3,381,763","1,088,117","2,355,765","478,798","694,646","1,447,334","1,843,973","1,267,383","666,261","442,883","480,478","563,032","3,711,123","6,293,465"
1880,glycerophosphoethanolamine,Lipid,Phospholipid Metabolism,37455,LC/MS Pos Early,100001620,659,216.06315,33049-08-0,123874,C01233,HMDB00114,"8,267,984","5,245,932","7,568,734","7,106,437","10,715,650","9,590,001","11,381,781","4,389,866","6,019,304","7,164,557","5,896,185","4,650,564","4,623,786","6,629,739","6,336,722","4,952,055","9,225,850","3,202,036","2,908,109","5,880,848","4,781,362","6,592,003","5,508,038","6,509,518","4,461,047","7,017,806","9,249,888","6,029,188","5,405,423","6,111,513","7,146,213","1,797,715","4,741,586","6,122,519","10,546,382","7,735,454","5,114,837","4,532,747","11,288,556","4,044,584","4,470,731","3,147,453","1,806,384"
2465,glycerophosphoglycerol,Lipid,Glycerolipid Metabolism,48857,LC/MS Pos Early,100001619,520,247.05773,,439964,C03274,,"4,082,490","4,927,929","3,534,931","4,095,884","4,811,745","8,782,738","9,042,178","7,452,355","2,459,190","5,127,724","5,713,330","8,663,024","3,725,658","6,375,493","5,142,794","6,106,472","4,534,891","5,707,581","4,029,258","5,845,694","10,022,897","7,065,855","8,184,861","9,819,300","8,371,722","4,756,283","7,211,990","7,803,238","2,244,791","4,543,209","11,360,749","3,812,140","3,622,640","8,076,368","4,137,003","5,056,338","5,744,577","5,939,608","3,574,914","5,218,424","3,534,548","5,849,923","5,422,963"
1882,glycerophosphoinositol*,Lipid,Phospholipid Metabolism,52307,LC/MS Pos Early,100001621,516,335.07378,16824-65-0,167572,,,"369,944","194,922","131,992","110,083","459,833","308,909","345,212","136,950","379,113","230,170","491,092","397,940","328,527","473,649","381,115","602,350","222,512","399,650","247,245","282,183","99,795","379,379","49,075","267,390","384,428","340,020","203,063","327,875","62,711","309,507","197,953","57,359","415,260","526,990","519,570","400,686","415,053","292,698","267,652","416,432","498,929","316,856","313,081"
1876,glycerophosphorylcholine (GPC),Lipid,Phospholipid Metabolism,15990,LC/MS Pos Early,100000269,672,258.1101,28319-77-9,71920,C00670,HMDB00086,"4,765,228","1,737,476","7,364,220","3,823,019","6,065,788","3,935,308","8,931,079","2,519,942","3,766,173","3,835,906","1,990,326","1,342,448","2,039,407","2,508,529","2,015,070","2,088,036","5,702,163","2,526,085",,"2,093,421","3,564,012","1,957,246","2,149,569","2,075,159","1,675,946","3,841,155","4,180,651","2,059,279","8,167,957","3,621,732","9,696,078","1,358,202","1,800,723","2,660,611","3,973,634","3,350,874","1,952,786","2,635,497","9,505,700","1,708,525","2,085,439","2,631,512","767,706"
1881,glycerophosphoserine*,Lipid,Phospholipid Metabolism,57404,LC/MS Pos Early,100015666,577,260.05298,,3081457,,,"400,570","228,326","259,677","198,084","609,627","219,736","154,661","58,400","101,512","84,227","134,016",,"152,297","122,964","168,590","161,158","114,171","73,709",,"143,074",,"299,593",,"90,313","150,257","120,535","209,670","140,905","32,554","139,718","56,697",,"227,524","258,454","404,939","235,277","152,543","136,376","171,236","153,391","218,226","160,493",
1,glycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",58,LC/MS Pos Early,340,1375,76.03931,56-40-6,750,C00037,HMDB00123,"39,753,076","34,340,516","26,583,602","26,845,320","49,120,560","14,947,974","15,967,531","21,688,568","13,199,128","16,119,554","19,184,880","36,185,924","22,339,908","13,050,553","14,399,468","13,311,944","27,141,632","67,600,808","43,269,880","36,443,572","25,163,986","16,961,606","28,403,872","11,444,082","13,197,039","16,019,462","20,226,764","26,817,220","15,671,502","15,418,697","18,595,290","20,453,142","21,571,610","20,365,708","25,454,232","11,887,051","21,395,556","9,169,039","14,226,944","13,794,044","21,384,098","17,382,222","31,364,460"
5230,glycine conjugate of C10H14O2 (1)*,Partially Characterized Molecules,Partially Characterized Molecules,62146,LC/MS Neg,100020254,4335,222.11356,,,,,,,,,"130,440",,"188,413",,,,"831,266",,"1,375,230",,"726,906","1,184,792",,,,,,,,,"1,486,789",,,,,,"444,049",,"3,858,334",,,,,,,"464,464","2,587,979",,
4261,glycitein,Xenobiotics,Food Component/Plant,34024,LC/MS Pos Early,100001222,3245,285.07575,40957-83-3,5317750,C14536,HMDB05781,"3,439,902","2,180,262","1,617,571","2,170,317","8,226,064","892,240","9,672,708","1,009,737","7,167,205","3,055,893","11,745,620","481,605","11,469,219","9,790,274","6,561,104","12,652,364","3,082,811","1,816,139","376,256","2,495,630","650,159","4,078,462","633,661","3,658,031","10,054,357","2,320,935","4,262,863","1,859,244","653,485","1,103,779","1,857,327","186,441","24,567,464","7,017,979","9,313,101","17,206,500","2,842,054","3,464,729","4,782,651","7,046,109","10,844,697","1,021,053","346,733"
4263,glycitein sulfate (2),Xenobiotics,Food Component/Plant,62887,LC/MS Neg,100021092,3400,363.01801,,,,,"107,375",,,"31,110","134,458",,"115,845",,"301,519","39,781","176,208",,"82,575",,"228,020","207,654","47,249",,,,,"73,066",,"57,661","294,612","123,805","97,890",,,,,,"604,674",,"72,995","147,093","51,415",,"17,570","91,316","92,172",,
2991,glycocholate sulfate,Lipid,Primary Bile Acid Metabolism,52967,LC/MS Neg,100006639,4560,271.62565,,,,,,"36,592","50,520","98,691","36,228","45,339","61,660",,"46,788","283,724","585,135",,"141,334","371,376","317,445","217,980","584,712","66,646","136,706","88,853",,"92,564","44,327","102,555","280,218",,"30,742","150,059",,"32,898","54,861",,"173,960","70,471","109,934","107,871","171,220","20,845","51,273","101,849","49,277",,
2632,glycosyl-N-palmitoyl-sphingosine (d18:1/16:0),Lipid,Hexosylceramides (HCER),53013,LC/MS Pos Late,100009272,2623,700.5722,,,,,"1,100,913","1,234,554","2,753,918","2,305,547","1,229,475","887,654","1,248,889","1,472,003","496,140","391,933","383,321","1,258,296","666,030","524,706","501,011","420,253","764,251","505,227","984,459","485,083","384,493","1,192,856","890,019","775,952","465,064","810,383","862,479","899,543","1,353,916","692,182","843,907","1,340,211","414,960","1,106,804","1,121,672","504,400","761,064","578,679","921,759","855,340","541,191","561,365","620,427"
691,glycylisoleucine,Peptide,Dipeptide,36659,LC/MS Pos Early,100001790,3002,189.12337,19461-38-2,88079,,HMDB28844,"5,018,075","7,348,092","5,986,974","5,188,213","6,540,064","546,784","966,674","985,412","2,149,578","1,215,114","1,010,542","3,039,821","1,203,180","358,652","952,766","1,497,760","3,332,051","8,847,594","4,966,887","4,314,285","2,203,460","896,388","1,864,468","367,053","553,806","3,330,054","968,562","691,710","1,975,948","1,513,622","1,969,759","1,950,030","1,382,084","1,011,311","2,750,773","1,627,440","1,970,748","474,297","1,496,125","1,040,660","2,149,140","1,570,689","2,263,280"
692,glycylleucine,Peptide,Dipeptide,34398,LC/MS Pos Early,100001258,3059,189.12337,869-19-2,92843,C02155,HMDB00759,"7,277,095","16,598,661","14,736,537","12,793,754","14,896,682","1,087,563","3,341,195","1,867,731","4,295,174","3,457,641","4,837,472","4,712,785","4,513,006","913,090","5,864,339","5,617,744","10,412,090","20,144,794","9,446,570","11,187,533","5,214,241","3,099,167","4,317,318","1,199,695","1,226,923","6,212,847","5,001,497","1,907,668","2,778,136","2,163,459","4,969,334","2,429,048","5,354,672","1,975,475","2,296,847","1,726,754","4,709,304","797,035","2,090,985","1,343,464","5,898,502","3,895,151","4,244,804"
702,glycylvaline,Peptide,Dipeptide,18357,LC/MS Pos Early,100000487,2734,175.10772,1963-21-9,97417,,HMDB28854,"7,389,312","14,086,851","11,227,825","9,430,710","9,835,116","793,200","1,699,659","2,726,242","3,089,304","2,376,764","1,699,562","7,894,307","1,742,808","941,011","2,701,125","2,881,978","6,139,134","15,973,387","10,593,577","7,686,904","4,691,853","2,806,975","3,915,290","1,472,694","1,317,324","6,810,420","1,769,524","2,180,628","4,179,234","3,447,148","3,335,702","4,200,207","1,851,070","2,287,897","3,264,908","3,199,589","3,305,732","1,029,291","3,193,976","1,637,834","3,443,934","3,451,969","5,864,603"
427,guanidinoacetate,Amino Acid,Creatine Metabolism,43802,LC/MS Pos Early,344,1937,118.06111,352-97-6,763,C00581,HMDB00128,"11,584,284","991,505","895,365","471,560","13,140,237","4,605,585","17,561,932","1,192,782","277,944","400,808","56,261,068","247,508","96,513,920","669,944","30,728,914","81,920,368","631,727","300,529","265,688","573,063","635,826","859,250","2,007,073","553,313","95,329,536","834,791","845,173","1,680,760","401,779","1,405,528","33,414,404","146,951","159,992,976","491,725","5,358,824","698,704","583,722","526,172","710,721","35,391,832","119,212,928","420,599","326,736"
3671,guanine,Nucleotide,"Purine Metabolism, Guanine containing",32352,LC/MS Pos Early,172,2032,152.05669,73-40-5,764,C00242,HMDB00132,"54,688,024","39,293,048","25,011,594","27,938,726","52,488,284","47,184,812","28,374,000","21,825,940","29,724,720","18,863,336","27,809,434","42,078,376","30,000,008","28,103,972","36,172,228","35,611,284","22,830,598","48,207,864","27,410,546","36,344,024","12,552,960","49,720,148","26,395,890","41,685,072","38,786,348","28,087,212","37,532,600","70,001,560","16,473,238","45,968,020","28,270,904","14,450,874","36,755,144","34,335,660","48,471,488","40,915,928","41,119,024","28,688,534","38,402,780","34,130,308","49,887,120","22,858,896","16,620,111"
3670,guanosine,Nucleotide,"Purine Metabolism, Guanine containing",1573,LC/MS Neg,1099,1662,282.08439,118-00-3,6802,C00387,HMDB00133,"1,688,105","686,222","771,741","854,268","614,410","296,576","740,653","178,955","506,051","268,220","336,484","964,503","297,852","248,404","234,033","433,885","138,001","126,795","85,253","200,273","158,491","420,469","156,962","92,200","213,912","484,448","494,128","2,300,506","281,988","272,828","170,483","308,324","362,559","1,199,871","465,844","1,079,919","439,254","1,321,326","1,015,192","264,720","4,055,485","194,956","140,963"
3827,gulonate*,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,46957,LC/MS Polar,100001586,2750,195.05102,20246-53-1,9794176,C00257,HMDB03290,"824,543","122,817",,,"1,333,002","223,210","1,548,828",,,,"10,601,777",,"11,640,768",,"3,141,886","12,354,790",,"106,449",,,,,,,"11,971,960",,,,,,"595,125",,"45,810,948",,"483,865",,,"57,867",,"2,874,825","12,110,425","147,282",
2743,heptadecasphingosine (d17:1),Lipid,Sphingosines,57427,LC/MS Pos Late,100015724,1377,286.27406,6918-48-5,5283557,,,"1,081,917","1,573,639","3,585,604","3,768,081","998,387","2,295,709","2,589,800","2,559,267","2,696,447","1,002,808","318,726","1,155,061","1,205,174","2,023,212","1,439,307","1,945,459","2,168,846","588,396","723,619","891,925","985,822","2,794,686","1,509,098","1,601,750","848,570","2,481,594","1,893,660","871,946","4,754,418","3,767,600","5,071,592","2,653,248","1,151,076","1,326,643","535,302","398,215","1,045,270","932,705","1,836,769","771,370","954,821","1,092,334","1,019,321"
1273,heptanoate (7:0),Lipid,Medium Chain Fatty Acid,1644,LC/MS Neg,925,3670,129.0921,111-14-8,8094,C17714,HMDB00666,"245,064",,"125,065","196,041","717,985","290,798","157,301",,,"71,884",,"231,032",,"182,170","266,088","158,365","126,547",,"162,655","305,690",,,"180,575","281,194",,,"356,887","354,020","151,221","143,479",,,,"266,650","394,442","168,865","250,835","190,060","183,286","145,837","182,325","115,905",
1324,hexadecadienoate (16:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),57652,LC/MS Neg,100009394,5398,251.20165,28290-73-5,,,HMDB00477,"1,497,493","1,025,712","1,991,390","1,493,973","1,396,341","1,860,648","2,080,950","2,118,724","1,506,503","1,821,931","1,226,727","1,683,595","1,358,650","2,040,524","2,125,035","1,837,549","1,294,080","980,355","1,203,707","1,099,842","1,252,936","2,013,428","2,434,176","1,622,150","1,522,645","2,031,231","2,363,570","2,836,866","2,070,831","2,878,654","2,446,795","1,531,513","1,923,377","1,640,214","2,160,700","1,253,853","1,485,685","1,896,464","2,377,455","1,591,404","1,500,971","1,650,738","1,020,489"
1454,hexadecanedioate (C16-DC),Lipid,"Fatty Acid, Dicarboxylate",35678,LC/MS Neg,100001614,4615,285.20713,505-54-4,10459,C19615,HMDB00672,"210,491","275,761","283,872","303,779","245,200","559,521","343,319","866,653","327,213","368,392","251,545","975,789","287,601","308,936","373,711","332,127","332,085","1,062,861","1,168,847","279,825","788,171","274,695","824,759","276,903","228,436","255,724","386,325","442,813","654,038","396,815","509,718","1,197,011","297,192","175,822","323,177","204,102","253,131","273,252","386,909","337,302","201,423","870,414","2,349,262"
2588,hexadecasphinganine (d16:0)*,Lipid,Sphingolipid Synthesis,57544,LC/MS Pos Late,100015865,1300,274.27406,,656816,C13915,,"476,494","880,407","1,700,181","1,474,642","463,890","2,336,037","2,031,265","4,259,201","1,475,598","1,120,860","651,280","3,140,320","1,056,576","535,334","1,299,125","1,239,073","822,384",,"433,315","413,931","1,652,303","1,988,959","4,200,874","1,330,951","1,806,688","978,119","1,182,604","1,364,439","5,207,787","1,764,366","1,780,602","3,194,123","1,046,780","850,570","855,589","975,270","769,543","1,022,848","1,560,745","1,115,927","1,237,163","2,241,557","3,725,742"
2742,hexadecasphingosine (d16:1)*,Lipid,Sphingosines,57428,LC/MS Pos Late,100015723,1289,272.25841,,,,,"141,943","246,381","408,552","579,597","169,416","248,579","308,597","269,147","535,141","114,607","48,772","147,913","123,516","99,442","158,743","217,331","266,519","48,262","72,841","132,390","160,420","362,877","209,061","237,349","118,602","363,082","168,668","106,327","443,354","434,732","677,544","343,085","109,953","155,613","82,467","58,819","152,577","101,687","146,699","99,441","150,091","163,063","129,287"
1325,hexadecatrienoate (16:3n3),Lipid,Polyunsaturated Fatty Acid (n3 and n6),57651,LC/MS Neg,100009393,5330,249.186,7561-64-0,5312428,,,"122,908","104,591","158,533","78,318","121,005","88,513","184,919","135,494","112,094","125,566","107,408","119,773","132,425","335,240","214,040","185,556","88,348","68,535","54,409","59,110","132,126","100,161","114,733","123,111","103,797","168,052","155,606","180,031","144,327","263,909","240,391","137,817","161,732","124,187","134,167","147,300","129,996","226,852","194,389","173,918","137,489","345,122","88,512"
1456,hexadecenedioate (C16:1-DC)*,Lipid,"Fatty Acid, Dicarboxylate",61862,LC/MS Neg,100019975,4380,283.19148,,,,,"78,347","100,738","71,132","66,261","55,193","310,647","105,099","278,122","86,904","178,277","113,433","364,396","102,528","223,465","217,922","208,657",,"328,276","189,734","71,364","241,184","102,332","453,330","164,782","125,051","163,939","308,988","297,996","159,303","105,140","314,640","250,602","171,181","129,004","229,790",,"168,008","113,514","185,678","115,669","67,844","193,111","539,155"
1545,hexanoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),35436,LC/MS Neg,100001527,2900,172.09791,24003-67-6,99463,,HMDB00701,"324,966",,"133,765",,"671,867","189,864","1,792,034","66,333",,,"17,113,864",,"30,267,382","109,371","15,300,720","23,259,948","100,083",,,,,"92,098","114,210",,"31,053,610",,"56,239",,,"52,327","1,968,184",,"57,894,452",,"832,580",,,,,"2,207,988","13,318,957",,
3916,hippurate,Xenobiotics,Benzoate Metabolism,15753,LC/MS Neg,100000014,2106.9,178.05096,495-69-2,464,C01586,HMDB00714,"18,515,956","551,202","378,707",,"31,483,212","9,304,726","34,054,168","1,147,042",,"168,076","136,111,776",,"259,720,816","856,018","77,408,224","185,120,064","551,901",,"187,386","81,545","40,673","898,305","607,372","158,664","169,455,648","452,350","302,700","47,003",,"119,200","10,596,932",,"400,613,632","239,426","10,610,464","398,143","69,058","251,246","465,778","110,506,720","221,778,000","83,244","79,274"
82,histamine,Amino Acid,Histidine Metabolism,1574,LC/MS Pos Early,354,3035,112.08693,51-45-6,774,C00388,HMDB00870,"706,414","1,241,145","1,150,371","742,058","2,919,896","1,880,400","2,656,458","1,843,121",,"959,310","2,558,980","3,307,270","1,633,082","1,457,896","1,580,221","1,720,745","3,898,987","6,578,791","6,183,779","6,666,676","1,352,542","284,439","89,305","255,221","580,919","2,762,433","2,116,324","1,591,673","339,995","4,049,916","2,093,349","584,080","2,690,235","3,532,938","788,679","2,357,444","1,450,917","362,587","859,468","4,789,792","4,552,980","894,914","1,273,868"
66,histidine,Amino Acid,Histidine Metabolism,59,LC/MS Neg,355,755.9,154.0622,5934-29-2,6274,C00135,HMDB00177,"7,531,661","7,409,023","6,196,278","4,610,366","11,204,208","2,784,535","2,466,950","1,676,816","1,789,102","2,762,976","2,560,141","3,841,442","3,807,734","1,245,456","2,271,206","3,048,005","5,402,797","10,101,866","5,491,051","7,948,401","3,396,137","1,533,707","2,867,968","976,158","1,588,501","2,772,402","2,000,131","1,661,655","1,909,477","2,311,949","2,218,900","2,530,054","3,388,288","2,438,357","2,671,188","1,340,925","2,699,995","803,096","1,538,344","2,562,234","2,725,793","2,533,475","3,315,966"
398,homocitrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,22138,LC/MS Pos Early,100000963,1908,190.11862,1190-49-4,65072,C02427,HMDB00679,"286,387","509,270","424,174","389,518","511,288","322,442","255,483","773,853","137,744","227,304","201,353","838,761","264,026","333,806","214,201","253,695","319,232","816,937","829,592","435,760","837,469","218,698","1,101,479","278,011","263,485","161,942","194,645","370,869","412,075","352,941","406,606","435,161","290,359","242,911","161,555","189,886","169,099","270,361","290,692","262,011","281,760","280,059","494,065"
21,homoserine,Amino Acid,"Glycine, Serine and Threonine Metabolism",18351,LC/MS Polar,100000458,2875.8,118.05096,672-15-1,12647,C00263,HMDB00719,"1,973,470","2,605,687","1,045,739",,"2,783,328","1,012,959","1,651,319","3,921,021",,"1,094,945","2,257,207","5,490,912","2,433,639","1,561,010","1,487,572","1,520,974","2,628,468","5,903,710","4,570,925","1,134,650","3,326,291","1,481,930","1,900,158","1,053,235","2,814,137","1,603,796","1,936,791","1,814,848","915,378","3,019,954","2,374,683","3,026,932","3,630,168","868,882","833,255","1,481,541","995,954","1,105,430","1,517,516","1,213,709","2,846,566","3,738,279","7,931,514"
4271,homostachydrine*,Xenobiotics,Food Component/Plant,33009,LC/MS Pos Early,100001550,1750,158.11756,1195-94-4,441447,C08283,HMDB33433,"2,959,452","751,039","255,129","1,120,514","6,590,123","1,567,247","5,753,302","1,234,559","766,547","272,893","21,057,340","1,479,953","42,392,116","9,456,619","12,525,430","31,810,874","158,824","436,802","139,474","725,956","160,515",,"665,934","182,219","28,060,074","4,117,151","1,660,656","1,066,207","405,281","1,934,218","7,965,287","343,145","56,391,696","2,342,144","1,687,106","1,981,797","389,155","218,628","830,171","19,757,108","25,497,968","178,267","88,497"
72,hydantoin-5-propionate,Amino Acid,Histidine Metabolism,40473,LC/MS Polar,100002514,2080,171.04113,5624-26-0,782,C05565,HMDB01212,"839,069","1,028,086","978,832","1,561,016","1,217,439","330,398","355,081","152,374",,"104,427","2,244,108","1,440,178","4,677,691","2,530,405","1,105,656","4,378,675","1,028,408","1,422,389","990,035","1,065,487","232,983","158,348","1,135,837","180,637","4,883,894","612,745","518,534","199,137",,"116,484","295,514",,"6,323,158","129,690","1,318,606","1,883,551","1,330,878","133,020",,"665,461","1,041,761","810,822","724,722"
4948,hydroquinone sulfate,Xenobiotics,Drug - Topical Agents,35322,LC/MS Neg,100001604,1395,188.98631,123-31-9,161220,C00530,HMDB02434,"54,883","40,958","21,875","16,788","119,977","56,527","147,027","37,318","52,571","46,717","286,242","57,146","878,914","65,032","196,778","533,020","24,289","38,024",,"47,051","51,738","69,144","74,898","96,473","630,205","34,837","85,661","82,442","25,015","53,790","143,983","46,426","1,358,531","58,061","58,816","47,240","26,882","36,444","38,593","365,947","1,041,420","49,842","51,934"
3890,hydroxymethylpyrimidine,Cofactors and Vitamins,Thiamine Metabolism,57565,LC/MS Pos Early,100003365,2207,140.08184,73-67-6,777,C01279,,"1,412,608","1,951,169","2,092,285","2,062,619","1,611,560","7,772,010","14,960,194","8,745,958","3,853,257","22,919,760","15,618,304","9,659,468","7,370,508","8,917,153","18,910,784","17,351,528","880,043","800,773","1,130,188","1,249,728","19,033,468","8,917,979","14,513,977","8,954,080","11,811,049","5,790,599","6,650,031","19,283,500","8,897,732","11,456,304","16,249,811","10,399,611","6,409,088","7,002,391","7,001,872","10,018,682","8,178,401","8,344,687","9,175,106","10,021,214","12,131,152","16,609,446","18,830,826"
2679,hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**,Lipid,Sphingomyelins,62851,LC/MS Pos Late,100021000,2056,719.56978,,,,,,"137,084","210,901","226,209","156,813","99,218","104,258","86,692","100,628","140,807","107,621","145,579",,"116,601","58,564","86,339","218,835","138,903","124,261","156,599",,"166,820","154,631","59,635","75,596","115,875","91,623","249,264","158,541","144,650","105,562","78,945","84,869","201,733","198,615","151,345","83,198","111,420","201,783","132,001","119,407","82,884",
413,trans-4-hydroxyproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,32306,LC/MS Pos Early,1001,1064,132.06552,51-35-4,5810,C01157,HMDB00725,"9,537,524","8,081,864","5,026,947","3,782,795","11,908,682","6,769,737","19,549,644","7,339,648","5,230,319","10,645,281","14,348,944","14,828,213","10,042,248","18,104,020","12,454,246","14,354,639","9,231,830","17,760,002","11,520,392","6,804,733","14,675,534","8,804,236","17,046,442","14,975,493","10,343,114","12,963,909","9,561,251","17,045,900","5,603,794","6,443,924","8,436,454","5,978,588","11,971,160","9,794,305","7,420,819","4,015,881","6,526,446","7,035,703","8,428,254","11,610,198","18,667,070","9,873,478","10,830,065"
1704,hydroxystearate sulfate,Lipid,"Fatty Acid, Monohydroxy",57392,LC/MS Neg,100015656,5115,379.21598,,,,,"90,235","122,891","326,910","248,322","137,239","379,366","644,465","762,491","199,392","422,585","284,865","419,027","135,321","297,704","319,096","266,143","36,428","31,799","77,611","72,905","478,087","254,560","223,414","317,683","234,785","516,280","354,395","360,285","477,532","710,047","331,779","340,702","157,475","259,131","570,525","389,908","397,823","401,895","335,675","405,122","285,467","195,840","210,772"
3023,hyocholate,Lipid,Secondary Bile Acid Metabolism,34093,LC/MS Neg,100001279,5046,407.28029,547-75-1,92805,C17649,HMDB00760,"2,172,340","1,975,095","1,363,706","2,618,148","4,939,985","3,302,985","6,562,544","11,516,972","436,259","2,085,965","1,693,156","1,717,396","1,526,158","8,905,640","3,579,861","2,946,021","301,177","1,496,140","461,617","648,818","18,531,224","1,813,285","8,340,347","1,634,035","3,218,121","982,561","3,084,292","830,211","7,959,094","6,949,730","5,096,475","11,031,768","3,159,508","2,015,875","892,348","832,352","2,828,791","3,565,556","6,975,015","3,702,471","2,449,060","4,945,126","11,263,653"
379,hypotaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",590,LC/MS Pos Early,358,724,110.02703,300-84-5,107812,C00519,HMDB00965,"198,098","172,902",,"45,804","407,594","142,559","237,695","85,857","185,599",,"1,020,309","43,419","1,087,772","301,782","620,255","1,550,301","116,519","25,221",,"85,764","70,888","92,220","67,924","32,064","2,100,450",,"110,479","526,706","46,315","70,632","417,247",,"1,967,816","115,033","501,277","169,482","110,229","165,191","137,902","508,013","1,862,836",,"38,960"
3612,hypoxanthine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3127,LC/MS Pos Early,171,1295,137.04579,68-94-0,790,C00262,HMDB00157,"153,067,184","200,698,048","132,795,608","117,944,832","162,811,104","127,260,200","100,744,600","277,787,968","89,827,448","130,390,608","68,162,224","539,622,400","81,152,496","82,735,352","70,802,336","73,930,536","84,873,904","300,817,344","276,619,584","120,267,768","254,873,280","150,979,616","220,772,672","111,889,920","83,354,408","81,761,360","95,361,440","218,292,192","167,505,952","210,099,488","131,442,856","227,728,656","60,167,684","91,225,888","117,068,856","119,753,896","118,381,352","112,030,440","154,019,632","89,283,696","105,425,744","243,473,920","478,225,440"
77,imidazole lactate,Amino Acid,Histidine Metabolism,15716,LC/MS Pos Early,100000263,2040,157.06077,14403-45-3,440129,C05568,HMDB02320,"607,980","832,966","642,526","444,637","1,215,984","3,356,982","2,340,998","1,781,124","451,983","1,163,121","4,198,822","1,402,696","3,199,558","2,609,839","6,970,591","8,200,749","4,020,405","4,884,968","2,005,899","1,834,799","1,550,427","2,094,654","2,453,970","2,510,240","5,827,811","1,288,484","2,412,968","1,473,831","838,617","1,695,530","2,533,357","1,028,576","7,472,650","1,497,757","620,670","655,908","235,707","431,374","501,320","2,326,471","1,704,969","1,933,090","1,760,926"
75,imidazole propionate,Amino Acid,Histidine Metabolism,40730,LC/MS Pos Early,100003434,2263,141.06586,1074-59-5,70630,,HMDB02271,"1,807,711","2,691,219","996,719","886,470","18,263,428","1,773,411","57,760,072","17,525,204","17,445,404","1,837,397","14,996,501","70,391,640","11,081,594","24,860,272","4,213,974","53,163,352","1,446,276","13,410,400","62,537,256","22,295,576","10,332,600","720,813","7,385,346","942,409","17,838,036","46,602,824","26,963,944","32,506,500","6,544,010","3,083,047","37,111,588","47,017,624","60,914,932","7,923,779","848,952","45,567,120","585,693","2,373,468","1,795,618","17,479,216","24,261,998","10,436,099","69,363,408"
260,indole-3-carboxylate,Amino Acid,Tryptophan Metabolism,38116,LC/MS Neg,100002185,1710,160.0404,771-50-6,69867,C19837,HMDB03320,"1,353,266","2,094,135","2,696,431","2,394,819","1,892,816","1,080,773","1,389,662","1,681,658","3,550,470","2,622,646","3,428,675","2,734,770","2,313,286","1,763,432","3,224,287","3,594,843","1,166,966","1,080,366","1,211,170","755,645","3,206,373","2,363,742","1,515,752","2,046,139","2,601,233","2,273,041","1,319,136","2,233,646","1,919,087","1,354,588","3,206,485","2,014,652","2,458,724",,"806,328","2,116,466","1,714,963",,,,"771,233","2,471,543","2,368,795"
252,indoleacetate,Amino Acid,Tryptophan Metabolism,27513,LC/MS Neg,100001034,2200,174.05605,6505-45-9,802,C00954,HMDB00197,"196,769","170,891","66,246","55,942","297,631","179,513","165,638","138,586","131,147","128,473","355,722","663,088","235,367","553,490","458,920","361,368","42,039","456,154","170,297","151,031","257,472","323,949","330,976","490,919","305,509","180,178","372,546","601,709","122,119","217,738","158,834","169,098","552,763","422,199","524,080","259,612","341,335","102,048","177,758","214,169","469,313","195,055","210,493"
262,indoleacetylglycine,Amino Acid,Tryptophan Metabolism,54730,LC/MS Neg,100006730,2610,231.07751,,446640,,,"590,840","13,897","20,138",,"691,512","249,765","1,115,922","41,661",,,"3,975,899",,"12,668,208","20,849","3,923,405","11,355,840",,,,,,"28,267","38,972",,"5,600,772",,,,,,"1,077,321",,"17,963,904",,"285,641",,,,,"3,559,582","8,933,432",,
251,indolelactate,Amino Acid,Tryptophan Metabolism,18349,LC/MS Neg,100000463,2286,204.06661,832-97-3,92904,C02043,HMDB00671,"223,681","347,552","145,430","170,791","1,238,858","1,070,158","2,487,297","1,312,920","944,523","404,619","1,790,192","442,047","2,559,254","8,589,361","13,791,117","14,347,814","474,030","288,161","318,748","1,921,573","3,628,047","831,862","141,791","847,183","4,856,488","3,658,715","2,412,745","472,706","457,256","2,183,927","2,543,408","303,777","4,209,690","2,955,644","620,328","1,466,540","1,176,485","140,856","590,908","2,065,864","1,371,311","261,080","237,330"
255,indolepropionate,Amino Acid,Tryptophan Metabolism,32405,LC/MS Neg,100001083,2795,188.0717,830-96-6,3744,,HMDB02302,"87,821","116,244","87,288","70,385","196,133","218,881","80,101","344,952","171,314","110,330","260,025","828,505","217,069","232,686","205,686","133,173","166,696","1,207,856","164,631","207,020","196,716","290,148","295,191","546,087","310,810","106,618","502,059","503,892","49,303","200,798","276,277","123,181","572,749","193,916","419,970","105,535","271,628","86,598","106,261","119,881","152,500","363,444","506,938"
256,indolepropionylglycine,Amino Acid,Tryptophan Metabolism,54917,LC/MS Neg,100010863,2926,245.09316,,7677842,,,"56,933",,,,"229,270","46,330","172,739",,,,"1,841,399",,"3,365,339",,"989,883","2,607,615",,,,,,,,,"3,004,743",,,,,,"127,904",,"9,187,166",,"99,292",,,,,"920,607","1,082,105",,
4274,indolin-2-one,Xenobiotics,Food Component/Plant,43374,LC/MS Pos Early,100004318,2575,134.06004,59-48-3,321710,C12312,,"1,588,538","2,887,886","1,319,823","1,188,705","1,883,167","1,078,593","611,429","4,814,618","159,477","71,969","189,820","7,733,435","1,452,078","1,321,938","279,164","358,380","921,800","3,391,312","3,733,321","2,413,173",,"1,195,010","3,279,562","859,201","1,132,545","499,260","1,074,612","3,694,375","1,675,103","1,691,189","711,124","2,703,723","1,849,678","584,844","245,594","647,630","1,161,035","149,795","527,078","571,594","499,372","1,338,737","4,320,143"
3611,inosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1123,LC/MS Pos Early,361,1269,269.08805,58-63-9,6021,C00294,HMDB00195,"6,371,255","5,280,771","7,368,333","8,777,874","3,618,789","96,887","1,562,886","2,651,258","3,992,638","1,366,680","372,730","20,629,576","669,543","701,347","166,698","511,350",,"722,341","1,359,932",,"1,282,019","1,465,789","837,688","67,969","179,508","2,061,230","902,693","7,684,709","4,967,882","2,247,170","905,554","9,360,926","247,806","4,064,143","1,284,642","7,577,485","2,718,923","12,696,332","9,579,928","583,343","15,574,979","1,741,168","2,750,256"
340,isobutyrylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35437,LC/MS Neg,100001590,1420,144.06661,15926-18-8,10855600,,HMDB00730,,"61,420",,,"48,872","28,621","102,075","58,913",,"70,671","323,266","32,152","321,141",,"120,930","384,264","71,909","45,438","60,718",,,"60,822","44,166","50,147","333,637",,,"94,918","73,529","93,503","41,055","91,150","761,358",,"81,458","101,574",,,"90,584","101,523","188,579","121,440",
1542,isocaproylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),61789,LC/MS Neg,100019816,2820,172.09791,,,,,"73,825",,"27,498",,"166,902",,"165,896",,,,"1,221,818",,"1,790,635",,"1,230,709","2,029,681",,,,,,,,,"2,244,769",,,,,,"197,605",,"4,086,480",,"126,065",,,,,"461,106","1,507,435",,
1232,isocitric lactone,Energy,TCA Cycle,54724,LC/MS Polar,100009239,2970,173.00916,4702-32-3,98259,,,"524,783","132,876","111,844","61,917","829,588","47,955","734,708","48,210",,"51,803","3,290,999","92,922","5,694,599","51,105","1,386,387","3,161,496","68,153","134,088","81,496","134,724","104,804","88,593","74,218","82,864","3,708,114",,"175,112","93,928",,"196,786","676,550",,"10,363,647","130,479","177,887","95,695","46,065","51,210","134,318","994,821","5,046,580","60,178","184,462"
3045,isohyodeoxycholate,Lipid,Secondary Bile Acid Metabolism,57774,LC/MS Neg,100015988,4980,391.28538,570-84-3,5283822,,HMDB00664,"4,550,806","3,947,167","606,771","2,976,489","616,694","2,600,425","2,070,675","6,767,310","260,755","501,195","283,967","3,387,615","270,745","582,508","1,379,235","804,815","691,437","1,983,251","767,420","1,193,032","2,037,870","1,468,164","2,730,896","1,696,973","926,241","651,549","3,252,645","3,005,145","7,744,939","2,204,846","2,551,624","6,557,141","679,663","2,448,859","831,342","443,104","1,919,404","1,964,842","6,928,860","1,951,859","2,466,044","4,728,474","9,991,278"
308,isoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1125,LC/MS Pos Early,376,2800,132.10191,73-32-5,6306,C00407,HMDB00172,"870,100,288","897,144,768","919,501,952","778,804,032","1,133,346,176","286,824,608","322,620,960","417,725,120","341,586,848","387,821,760","313,210,528","628,561,152","296,156,768","226,726,304","323,022,912","186,047,520","805,725,184","1,477,499,008","1,015,125,824","980,938,880","541,764,800","380,008,992","625,056,064","218,141,888","135,992,688","448,430,304","420,869,344","442,608,544","332,788,256","314,377,280","377,183,008","394,553,472","244,423,120","471,690,752","533,026,656","293,417,408","487,638,944","179,755,360","314,770,688","290,841,632","451,266,944","392,310,912","552,125,568"
726,isoleucylglycine,Peptide,Dipeptide,40008,LC/MS Neg,100003169,1992,187.10881,868-28-0,342532,,HMDB28907,"1,540,621","4,715,802","4,411,052","2,912,299","3,501,273","496,028","889,242","1,339,922","1,270,985","874,797","980,838","3,746,068","1,260,194","519,376","1,417,531","1,284,804","2,191,142","7,056,693","7,582,506","2,766,579","1,844,100","1,053,624","2,201,849","755,846","603,976","1,897,353","1,203,897","1,287,324","1,490,497","1,248,045","1,699,998","2,728,364","1,400,910","1,094,451","1,030,175","775,336","1,274,071","421,465","844,204","707,352","1,274,235","1,660,533","3,584,788"
283,isovalerate (i5:0),Amino Acid,"Leucine, Isoleucine and Valine Metabolism",44656,LC/MS Neg,100000708,1564,101.0608,503-74-2,10430,C08262,HMDB00718,"4,786,666","3,848,870","979,116","2,003,482","3,132,919","13,637,938","929,857","4,480,633","3,268,641","3,054,036","8,023,084","10,501,398","1,269,195","4,554,034","14,296,229","6,672,089","2,044,571","22,394,720","2,365,400","7,908,729","2,590,445","7,071,710","7,592,559","11,904,957","4,822,549","1,772,879","18,615,700","35,041,784","2,636,010","4,874,460","816,291","1,906,039","2,363,599","8,502,727","13,678,461","3,224,318","6,130,299","3,176,538","3,370,237","2,050,718","7,115,731","3,168,773","2,601,087"
284,isovalerylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",35107,LC/MS Neg,100001452,1950,158.08226,16284-60-9,546304,,HMDB00678,"1,217,421","191,892","143,584","154,433","1,747,068","651,086","1,908,083","92,062","75,042","87,678","18,846,348","188,818","30,561,892","196,933","11,685,060","26,391,420",,"155,171","112,455","167,382","76,055","140,367","249,682","77,787","27,600,774","171,946","260,203","265,047","115,642","104,564","2,878,996",,"67,139,272","123,959","1,499,104","116,969","131,650","87,518","158,458","5,124,790","9,410,620","96,491","112,777"
3878,I-urobilinogen,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,32426,LC/MS Neg,100001226,4190,591.31881,14684-37-8,26818,C05790,HMDB04157,"81,903","275,130","45,627","302,707","167,924","817,727","233,621","386,738","316,447","260,774","328,120","94,776","72,563","649,943","600,394","298,197","542,609","482,908","46,718","731,966","66,052","645,619","408,612","912,976","670,181","90,116","1,039,593","399,066","139,629","384,634","125,365","47,399","124,131","587,024","602,083","885,702","346,897","312,023","409,148","479,550","541,568","254,781","91,784"
233,kynurenate,Amino Acid,Tryptophan Metabolism,1417,LC/MS Neg,98,2224,188.03531,492-27-3,3845,C01717,HMDB00715,"1,698,653","1,123,448","1,094,157","894,842","1,974,043","2,112,725","2,540,465","867,314","881,266","794,214","4,442,232","292,471","6,040,122","681,323","4,285,337","4,876,540","1,516,211","1,602,647","764,575","1,262,681","1,684,998","1,229,393","230,597","1,325,323","5,060,798","1,394,611","1,236,085","1,229,822","1,358,755","1,097,244","3,700,748","870,756","7,887,575","1,326,747","1,423,498","1,283,707","1,219,837","829,030","756,957","3,442,806","7,443,407","501,970","89,770"
229,kynurenine,Amino Acid,Tryptophan Metabolism,15140,LC/MS Pos Early,100000265,2739,209.09207,2922-83-0,161166,C00328,HMDB00684,"196,710","173,839","169,554","191,964","180,647","120,543","185,793","119,422","125,663","118,336","213,480","164,696","183,257","142,720","129,040","166,003","206,060","136,976","118,943","176,602","115,156","152,413","88,507","125,231","159,504","176,023","162,562","166,975","98,033","138,846","135,359","90,744","105,930","197,223","177,673","161,755","158,800","130,594","133,258","159,261","151,610","94,126","147,738"
1040,lactate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",527,LC/MS Polar,482,1468.8,89.02442,79-33-4,612,C00186,HMDB00190,"255,739,312","247,768,912","192,858,320","38,860,760","285,712,960","50,815,364","114,326,376","69,129,784","129,978,904","183,481,248","191,790,016","89,988,840","305,465,344","449,542,912","293,199,008","356,683,584","616,583,232","231,575,632","828,742,272","966,828,672","143,606,416","96,294,104","141,788,544","170,870,288","176,131,056","301,604,448","196,316,096","219,596,816","263,009,040","146,286,032","163,045,968","156,215,280","479,775,552","359,891,488","180,052,848","48,155,864","91,506,464","57,274,568","128,577,184","380,021,568","119,423,848","515,739,328","387,469,760"
2662,lactosyl-N-palmitoyl-sphingosine (d18:1/16:0),Lipid,Lactosylceramides (LCER),53010,LC/MS Pos Late,100009030,2527,862.62502,4201-62-1,,,,,,,,,,"258,242","371,944","125,170",,,,"131,440",,"90,092",,"379,193","319,668","320,733","284,466","126,759","202,912",,"207,307","135,239",,,"174,702","269,211","220,677",,"130,535","101,974",,,,,,,,,,
2764,lanosterol,Lipid,Sterol,1128,LC/MS Pos Late,395,2687,409.38289,79-63-0,246983,C01724,HMDB01251,"448,146","370,497","437,748","383,834","298,035","325,259","348,918","324,794","209,234","255,502","367,583","343,258","304,723","306,137","182,695","189,580","335,239","242,364",,"141,532","177,029","194,258","241,111","248,522","174,424","266,079","239,653","192,885","395,391","438,634","363,441","305,902","282,492","296,779","123,065","298,242","145,248","379,154","421,448","246,436","376,045","266,332",
272,leucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",60,LC/MS Pos Early,397,2864,132.10191,61-90-5,6106,C00123,HMDB00687,"818,555,392","919,300,480","917,972,480","773,242,624","1,074,042,880","214,544,192","278,338,720","325,733,888","322,598,592","324,458,560","307,680,416","533,989,824","277,233,792","174,210,192","293,152,960","179,897,344","712,374,976","1,377,489,920","944,740,288","870,800,256","467,991,584","315,672,544","511,626,208","179,752,528","129,201,856","420,754,240","368,082,208","361,486,656","290,278,592","256,470,256","348,649,280","324,065,024","246,136,880","372,046,016","443,680,192","257,969,824","409,130,592","144,317,424","270,160,960","243,267,248","403,759,456","338,591,264","468,672,832"
740,leucylalanine,Peptide,Dipeptide,40010,LC/MS Pos Early,100003179,2801,203.13902,7298-84-2,259321,,HMDB28922,"1,034,639","1,830,672","1,923,487","1,599,296","1,703,822","556,249","339,234","277,081","975,468","174,927","307,084","1,783,041","439,220","273,535","939,344","831,839","1,113,288","2,786,621","2,916,723","1,448,585","496,789","519,314","637,024","825,296","410,995","2,734,461","606,455","477,268","627,390","584,133","683,654","629,238","695,447","1,363,856","1,622,376","897,787","1,009,367","313,719","503,435","738,857","559,396","657,409","1,301,687"
912,leucylglutamine*,Peptide,Dipeptide,48189,LC/MS Pos Early,100003183,2620,260.1605,,4305457,,HMDB28927,"637,989","1,439,383","1,705,094","1,237,523","1,301,218","253,747","213,494","219,125","452,020","101,454","281,199","1,114,238","382,667","204,416","596,924","530,396","1,019,890","1,961,942","3,166,376","985,170","332,786","282,703","354,337","412,319","235,518","1,077,001","486,226","261,638","243,810","256,712","386,266","235,327","505,780","632,239","624,352","432,636","531,428","176,093","256,494","314,236","386,264","378,094","636,134"
745,leucylglycine,Peptide,Dipeptide,40045,LC/MS Pos Early,100003185,2778,189.12337,686-50-0,79070,,HMDB28929,"2,046,608","4,396,547","3,532,952","2,669,859","2,278,676","516,040","535,801","746,093","739,713","441,583","529,851","4,235,507","547,585","433,470","935,795","956,531","1,466,659","4,453,554","6,527,920","1,767,260","1,101,239","769,442","1,341,499","768,110","528,931","1,439,755","831,180","995,404","1,287,448","1,433,307","914,179","1,550,460","820,004","929,099","1,158,455","865,534","909,201","521,112","950,053","640,096","827,526","1,464,553","3,195,226"
1832,lignoceroyl ethanolamide (24:0)*,Lipid,Endocannabinoid,57535,LC/MS Pos Late,100015855,2445,412.41491,,,,,"260,890","290,354","325,624","294,418","290,258","259,459","261,162","271,095","278,492","304,936","102,294","167,884","248,844","162,717","228,532","259,176","242,395",,"146,718","195,933","158,567","404,660","318,224","167,912","107,629","274,249",,"106,830","384,277","405,733","691,934","366,127","184,711","207,531","185,434","85,010","109,305","120,837","128,739","105,889","180,519","229,206","74,030"
1614,lignoceroylcarnitine (C24)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57515,LC/MS Pos Late,100015834,1603,512.46733,,,,,,,,,,"68,379","107,401","78,746",,,"53,850",,"74,183","52,369",,,"65,819",,,"69,825",,"68,534",,"48,888",,,,"91,717","86,283","70,231",,"60,408","91,261","65,083","44,940",,,"74,858","82,423","69,695","71,038",,
1337,linoleate (18:2n6),Lipid,Polyunsaturated Fatty Acid (n3 and n6),1105,LC/MS Neg,180,5535,279.23295,60-33-3,5280450,C01595,HMDB00673,"1,573,043,712","615,265,024","1,060,817,600","712,351,360","1,270,636,544","669,086,016","913,907,072","416,012,992","1,002,613,312","782,754,880","691,311,488","644,949,888","813,070,592","920,014,464","1,279,655,552","1,069,614,528","913,558,080","672,173,952","943,710,720","499,842,304","357,919,360","999,898,368","966,536,064","1,418,531,968","1,116,942,592","1,100,085,120","1,013,704,384","746,215,744","1,109,362,304","1,475,505,792","1,102,489,216","857,083,520","1,394,465,152","788,923,584","1,733,954,432","1,240,635,264","919,995,904","2,297,743,616","1,460,209,664","1,282,792,704","985,860,288","1,282,354,048","534,620,928"
1339,linolenate [alpha or gamma; (18:3n3 or 6)],Lipid,Polyunsaturated Fatty Acid (n3 and n6),34035,LC/MS Neg,100001337,5450,277.2173,,5280934,C06426,HMDB03073,"291,259,936","124,492,672","191,160,800","118,925,152","217,766,368","100,347,840","154,203,744","72,981,408","220,152,448","151,873,456","147,977,232","131,879,176","163,247,456","190,108,832","229,988,384","246,748,864","157,183,008","122,547,640","132,171,072","92,013,616","74,023,888","177,387,856","131,926,976","215,263,408","173,539,280","276,333,376","211,369,312","133,959,312","170,778,336","251,372,048","174,402,464","126,029,424","237,590,432","169,065,104","298,402,816","199,437,632","179,788,480","338,858,688","233,144,464","210,325,328","167,776,608","215,432,400","80,064,048"
1827,linolenoyl ethanolamide,Lipid,Endocannabinoid,62746,LC/MS Pos Late,100020840,1488,322.27406,57086-93-8,5283449,,HMDB13624,"506,203","298,861","642,430","740,484","631,028",,"609,286","498,994","821,557","356,441","479,325",,"374,122","548,278","835,728","827,801","292,215","302,600",,"481,455",,"1,038,766","396,276","788,306","674,925","1,378,398","481,968","309,355",,"713,641","521,805",,"706,979","732,062","437,292","194,605","597,765","290,297","268,090","474,947","470,927","329,577",
1585,linolenoylcarnitine (C18:3)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57511,LC/MS Pos Late,100015831,1310,422.32649,,,,,"82,234","82,817","96,610","103,685","104,483","353,608","161,076","244,460",,"44,575",,"70,198","119,915","263,679","198,033","91,844",,"180,769",,,"222,697","205,069","199,730","164,894","148,514","108,750","202,779","216,123","322,574","505,895","264,231","231,539","120,436","140,596","108,461",,"66,323","243,847","375,655","148,977","121,051","221,026","177,675"
2550,linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]*,Lipid,Diacylglycerol,54952,LC/MS Pos Late,100010933,2268,630.50921,,,,HMDB07278,"227,025","454,324","194,851","146,170","155,546","126,710","360,560","247,587","424,256","235,219","427,173","552,353","197,330","337,231","510,476","432,655","227,451","271,974","1,075,110",,"347,818","167,898",,"178,979","174,389","321,389","248,490","75,138","1,125,728","1,057,897","461,848","666,211","164,353","246,457","209,058","383,761","140,473","1,606,944","1,969,904","350,147","267,070","1,293,301","1,588,567"
1826,linoleoyl ethanolamide,Lipid,Endocannabinoid,52608,LC/MS Pos Late,100006726,1561,324.28971,68171-52-8,5283446,,HMDB12252,"13,263,242","7,869,136","17,892,244","25,676,544","15,709,008","8,712,018","18,157,008","28,842,948","24,640,350","13,360,825","31,939,620","5,510,393","34,942,024","17,134,188","23,534,916","28,142,672","10,265,968","7,615,406","2,873,756","13,964,029","5,356,620","35,862,684","36,097,128","26,201,882","18,776,832","42,969,916","16,490,934","15,178,015","8,599,940","43,001,620","17,950,494","21,753,954","19,497,844","22,696,738","14,832,450","17,976,480","19,014,832","24,575,284","5,116,454","13,075,011","13,183,493","45,438,052","5,192,838"
1584,linoleoylcarnitine (C18:2)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),46223,LC/MS Pos Late,100003151,1430,424.34214,36816-10-1,6450015,,HMDB06469,"95,470","136,642","736,091","733,897","402,430","673,411","2,836,226","913,016","315,832","609,471","586,604","146,596","476,722","762,931","470,924","488,273","272,101","111,438",,"942,549","275,952","383,987","282,492","404,910","413,473","728,882","1,017,246","257,156","954,629","940,736","1,663,919","77,817","391,951","308,690","389,147",,"483,477","556,171","947,594","438,760","960,205","283,689","67,973"
1639,linoleoylcholine*,Lipid,Fatty Acid Metabolism (Acyl Choline),57463,LC/MS Pos Late,100015760,1388,366.33666,,,,,"484,728","370,470","359,268","283,206","567,513","120,360","235,298","79,108","400,536","358,548","282,246","187,148","242,974","501,109","190,494","197,510","227,835","414,732","258,270","179,464","113,549","374,858","111,551","349,469","211,138","446,293","296,269","169,371","149,268","402,998","235,650","165,357","335,703","444,973","620,352","544,267","473,297","379,770","490,925","316,208","410,030","378,999","171,822"
2547,linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]*,Lipid,Diacylglycerol,54963,LC/MS Pos Late,100010926,2426,632.52486,,,,HMDB07249,"488,712","721,716","366,737","213,432","285,519","354,915","567,067","247,320","501,476","479,810","682,050","999,674","522,821","597,913","1,472,676","1,005,106","491,369","717,447","2,071,236",,"657,172","146,916","133,852","895,702","317,978","598,334","1,200,710","317,857","1,517,501","1,668,322","743,793","1,507,257","614,095","703,973","730,235","785,038","355,667","2,488,792","2,091,755","541,220","664,657","1,659,640","2,288,214"
2548,linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*,Lipid,Diacylglycerol,54964,LC/MS Pos Late,100010927,2478,632.52486,,,,HMDB07250,"2,742,894","5,788,613","2,690,778","2,025,223","1,864,398","1,995,741","5,132,061","3,095,220","4,104,281","3,413,538","4,169,582","7,513,284","2,729,473","3,841,097","4,837,137","5,646,317","2,718,756","3,618,567","14,911,327","487,121","4,878,583","1,819,188","1,129,739","2,606,872","2,642,919","3,954,920","3,946,587","1,057,323","12,561,343","11,452,000","5,915,179","9,731,714","2,654,048","2,589,537","3,306,286","5,657,270","2,031,215","18,300,362","20,159,430","4,114,340","4,143,336","14,862,146","16,505,212"
2545,linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*,Lipid,Diacylglycerol,54968,LC/MS Pos Late,100010941,2720,634.54051,,,,HMDB07248,"1,546,141","2,246,526","1,265,550","931,885","844,821","1,274,438","1,758,741","875,311","1,406,456","1,324,205","2,222,137","2,620,738","1,524,751","1,805,849","4,249,409","3,165,589","1,320,168","1,543,782","5,964,698","231,136","1,479,460","666,441","318,535","2,651,312","1,052,638","1,725,029","2,975,332","928,208","4,654,305","4,945,338","2,259,856","3,745,294","1,845,717","1,718,350","2,385,677","2,630,580","1,179,464","8,206,116","7,277,567","1,671,281","1,764,974","5,169,884","5,733,785"
2546,linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*,Lipid,Diacylglycerol,54969,LC/MS Pos Late,100010942,2790,634.54051,,,,HMDB07248,"2,377,352","4,705,977","2,482,117","1,471,313","1,107,954","1,320,933","3,445,602","2,087,564","3,102,576","2,111,850","3,202,783","6,585,888","2,044,188","2,650,134","5,319,994","5,069,907","2,668,597","2,694,827","11,635,533","269,331","3,310,790","1,079,678","438,902","1,824,411","1,975,920","2,407,637","2,742,664","768,982","12,087,059","9,599,291","6,748,195","8,861,725","2,037,442","1,531,005","2,622,499","4,400,806","1,065,368","12,997,730","14,269,210","2,159,441","2,781,597","10,191,974","11,314,570"
3001,lithocholate,Lipid,Secondary Bile Acid Metabolism,1483,LC/MS Neg,405,5372,375.29047,434-13-9,9903,C03990,HMDB00761,"10,859,952","11,826,927","19,529,322","22,237,504","15,789,126","75,879,800","19,909,288","44,183,040","7,887,935","8,600,220","5,345,806","13,202,690","19,590,448","5,004,692","23,086,176","15,222,093","10,613,596","12,434,104","5,314,396","6,015,666","26,986,932","25,198,456","15,360,547","26,038,420","15,855,142","15,870,138","30,240,954","15,634,873","66,098,996","58,968,120","44,347,232","60,748,028","18,546,804","22,961,188","8,866,389","11,384,372","18,816,426","24,077,592","58,606,304","37,654,300","23,688,076","30,537,756","42,469,028"
3880,L-urobilin,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,40173,LC/MS Neg,100002568,4624,593.33446,34217-90-8,5280818,C05793,HMDB04159,"212,178","643,160","363,823","306,609","261,232",,"234,141","436,479","233,160","259,052","228,337","392,035","216,591",,"245,956","152,082","351,198",,"262,193","236,674","191,527","208,623","216,575","220,994","145,798","103,362",,,"579,686","187,264","297,766","936,671","153,276","209,686",,,"211,998","218,747","517,900","247,380",,"567,101","920,547"
95,lysine,Amino Acid,Lysine Metabolism,1301,LC/MS Pos Early,407,2850,147.11281,56-87-1,5962,C00047,HMDB00182,"206,655,040","314,262,208","209,927,264","186,626,192","279,715,264","72,586,704","83,594,256","177,098,000","61,896,512","82,895,552","91,102,896","276,138,336","86,677,064","75,240,984","109,810,600","91,217,360","168,873,648","615,809,984","476,445,856","254,277,824","200,392,848","104,274,960","195,237,376","79,832,872","69,204,144","85,516,088","111,314,656","168,065,712","128,903,416","115,644,912","115,957,240","230,134,880","90,212,008","127,771,920","80,145,832","58,074,400","88,708,640","53,620,832","91,939,040","72,103,928","102,237,504","126,758,800","274,441,184"
765,lysylleucine,Peptide,Dipeptide,40020,LC/MS Pos Early,100003196,3370,260.19687,7369-79-1,4682588,,HMDB28955,"193,062","1,149,272","774,237","481,653","501,268","511,725","790,139","404,097","1,148,367","658,873","1,369,118","3,406,854","1,263,462","327,205","2,522,354","2,034,640","590,879","1,071,970","4,363,398","469,700","1,138,484","814,551","1,636,203","552,456","447,444","1,630,757","2,192,285","910,406","397,333","370,302","1,069,594","924,318","1,760,434","909,674","663,817","452,524","1,263,361","186,355","308,281","323,077","1,532,942","782,288","2,147,162"
1239,malate,Energy,TCA Cycle,1303,LC/MS Neg,409,615.6,133.01425,6915-15-7,525,C00149,HMDB00156,"32,986,634","34,927,752","28,156,714","22,987,544","39,742,208","69,078,160","77,339,776","58,713,144","32,981,000","65,487,344","101,241,696","30,968,878","43,665,760","107,663,184","113,823,160","110,797,112","84,991,664","67,570,432","30,954,314","53,038,696","68,844,976","88,218,280","88,132,720","69,065,408","71,654,328","36,353,412","85,224,904","77,709,256","19,232,354","47,421,716","53,930,424","19,509,168","47,165,188","63,529,592","40,928,912","59,950,944","61,112,768","20,967,066","41,255,780","52,075,472","51,776,632","55,935,920","36,462,180"
1256,malonate,Lipid,Fatty Acid Synthesis,15872,LC/MS Polar,818,3447,103.00368,141-82-2;26522-22-85-0,867,C00383,HMDB00691,"42,889,404","39,977,524","35,308,984","37,050,588","50,974,800","31,601,864","51,900,160","41,477,480","30,864,150","23,277,782","80,725,112","55,920,660","118,436,296","36,948,188","50,833,496","96,453,120","29,543,848","49,357,428","44,131,844","29,828,500","51,563,332","46,487,084","40,321,564","41,071,376","104,306,344","37,044,900","41,653,972","44,115,712","18,774,416","32,394,184","29,085,222","25,450,956","134,746,848","52,603,264","46,099,288","56,929,228","46,131,996","39,935,832","47,657,228","62,145,780","119,333,408","34,838,048","45,301,352"
1096,maltose,Carbohydrate,Glycogen Metabolism,15586,LC/MS Polar,913,3329.4,387.11442,6363-53-7,10991489,C00208,HMDB00163,"13,311,215","6,309,771","5,226,258","4,759,951","9,009,149","4,301,738","5,346,454","5,942,014","6,147,023","6,437,523","4,831,471","14,808,327","3,964,828","4,683,756","8,072,504","9,516,080","1,708,568","9,484,057","6,523,106","4,546,330","4,362,297","24,245,118","8,942,072","16,200,349","13,876,311","4,493,775","6,679,198","12,072,263","4,624,529","8,362,364","3,297,052","3,822,125","5,838,974","30,496,186","28,342,876","27,671,418","29,922,186","12,873,006","24,544,170","11,653,116","35,078,544","24,559,540","24,269,062"
1093,maltotriose,Carbohydrate,Glycogen Metabolism,44688,LC/MS Polar,100000276,4286.4,549.16723,1109-28-0,439586,C01835,HMDB01262,"907,615","452,347","395,376","313,279","948,324","473,038","505,045","520,670","770,617","398,572","802,974","829,131","504,171","341,080","627,355","512,750","451,685","1,164,204","817,453","427,024","191,665","2,223,386","492,791","3,646,657","1,570,260","672,656","850,373","595,755","219,192","442,524","330,031","275,889","636,598","3,341,399","3,346,737","4,513,158","3,206,126","1,017,429","2,336,042","898,145","4,189,381","2,071,946","1,847,514"
1143,mannitol/sorbitol,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",46142,LC/MS Polar,100001740,2320,181.07176,,5780,C00794,HMDB00247,"548,895","1,037,616","600,693","400,653","926,364","280,163","799,798","1,088,644","473,298","469,520","4,666,262","2,363,582","5,479,322","359,203","4,414,428","24,617,536","779,038","2,644,257","6,653,609","638,212","652,318","365,387","662,433","422,649","4,649,175","442,237","529,107","845,095","407,781","696,915","1,897,845","642,122","4,063,415","283,843","815,071","409,331","379,027","390,303","692,932","1,451,834","2,835,177","1,562,059","1,604,477"
4293,mannonate*,Xenobiotics,Food Component/Plant,62864,LC/MS Polar,100003695,2736,195.05102,642-99-9,3246006,,,"1,151,910","341,217",,,"550,373","186,664","442,252",,,,"1,494,546","434,732","2,603,205","277,633","500,465","2,324,541",,"413,249","843,605","200,133",,"204,447",,,"938,152",,,,,,"175,007",,"6,347,301","507,549","429,384","217,068","149,617","219,172","186,954","707,069","1,849,190","1,233,904","2,514,013"
1144,mannose,Carbohydrate,"Fructose, Mannose and Galactose Metabolism",48153,LC/MS Polar,803,2200,225.06159,3458-28-4,18950,C00159,HMDB00169,"3,969,790","4,926,104","5,761,720","3,493,987","3,914,090","1,556,247","1,488,473","4,794,390","2,375,884","2,768,402","1,650,789","35,972,760","1,609,285","1,256,655","925,947","1,312,831","682,356","6,575,518","7,572,550","2,342,904","4,098,862","2,823,924","1,783,266","1,116,816","1,278,819","2,268,592","1,145,155","2,867,058","2,392,069","7,411,437","1,516,505","4,013,428","1,393,485","1,719,029","3,152,178","4,117,118","3,661,482","1,984,550","4,847,097","1,581,018","2,637,577","5,428,521","15,051,524"
1291,margarate (17:0),Lipid,Long Chain Fatty Acid,1121,LC/MS Neg,891,5731,269.2486,506-12-7,10465,,HMDB02259,"6,530,396","6,770,439","9,715,753","9,923,941","9,506,476","14,852,353","15,334,842","11,397,168","6,814,590","8,974,599","7,049,711","13,253,568","10,580,083","7,973,160","13,503,206","5,784,136","7,707,716","5,968,635","17,590,758","6,182,547","11,927,870","12,110,000","25,393,148","18,189,896","16,574,515","4,728,349","6,474,476","8,666,022","23,942,496","14,251,031","20,864,196","29,707,224","12,148,729","6,236,355","7,973,970","11,708,846","7,269,411","23,551,936","16,576,106","15,660,690","10,512,508","20,092,022","35,082,328"
1837,margaroyl ethanolamide*,Lipid,Endocannabinoid,57542,LC/MS Pos Late,100015863,1714,314.30536,,,,,,,,"43,993",,"74,811","196,364","92,891",,"376,109","130,195","52,313","85,806","172,200","111,952","135,505","137,741",,,,"278,545","95,771","253,491",,"67,478",,,"126,025","94,616",,,"73,696",,"90,255",,,,"61,184","64,695","78,263","71,608","94,804","76,459"
1615,margaroylcarnitine (C17)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),57512,LC/MS Pos Late,100004054,1424,414.35779,106182-29-0,,,HMDB06210,,,"106,147","127,707","65,814","239,446","440,002","256,287","112,494","162,799","153,817","173,471","153,528","192,913","70,298","443,703","318,974","83,042",,"133,918","141,037","120,819","82,563","146,252","112,583","135,323","240,929","189,789","223,621","211,683","155,533","114,861","103,969","153,089","103,682","86,620","78,573","277,051","289,348","173,245","224,265","173,348","98,498"
346,methionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1302,LC/MS Pos Early,415,2526,150.05833,63-68-3,6137,C00073,HMDB00696,"317,259,776","437,351,264","330,785,632","287,945,632","403,712,096","104,345,320","115,067,680","157,786,096","120,465,024","132,849,712","134,685,280","330,102,208","143,069,488","84,630,928","131,959,584","116,886,408","268,349,808","786,521,152","623,834,816","350,457,696","225,430,624","134,987,760","260,584,608","90,456,200","89,533,600","146,000,032","149,560,480","179,046,032","161,509,328","133,278,520","149,240,032","189,739,680","136,764,736","139,590,272","178,096,064","107,449,920","151,195,376","75,652,312","116,446,568","102,990,592","167,821,184","163,231,136","275,907,744"
350,methionine sulfone,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",44878,LC/MS Pos Early,100004635,1250,182.04816,820-10-0,69961,,,"142,598","178,758","206,261","179,032","182,213",,,"37,261","33,403","43,504","71,890",,,,,"66,356","179,512","231,020","184,977","157,418","64,701",,"71,690",,"36,648","54,473","43,842",,"63,306","37,233",,"34,739",,"31,935","61,856","51,949","75,402","34,740","33,112","56,919","65,589",,"75,496"
351,methionine sulfoxide,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",18374,LC/MS Pos Early,100000039,1272,166.05325,3226-65-1,158980,C02989,HMDB02005,"37,891,928","44,023,224","42,113,032","35,220,984","39,499,320","13,675,374","17,515,964","22,008,594","13,701,150","16,915,660","18,600,520","37,501,980","21,377,568","11,093,969","19,140,944","19,026,904","30,368,488","58,924,604","49,348,468","30,098,782","26,726,670","15,224,090","18,930,168","9,704,688","12,290,252","19,497,594","23,398,952","17,909,020","17,888,382","20,658,724","22,523,520","23,401,792","19,342,612","21,349,620","21,946,796","13,076,006","23,960,264","10,205,894","18,468,710","19,362,322","22,850,558","21,847,844","29,369,044"
1532,methylmalonate (MMA),Lipid,Fatty Acid Metabolism (also BCAA Metabolism),1496,LC/MS Polar,418,3078.4,117.01933,516-05-2,487,C02170,HMDB00202,"10,718,765","11,447,095","14,090,003","9,853,985","16,137,681","2,373,099","13,669,255","3,058,926","325,993","3,528,118","5,527,697","2,084,373","9,261,224","28,452,336","5,919,348","10,546,566","9,261,601","15,367,391","3,377,816","8,784,204","3,207,954","3,200,372","3,718,197","4,841,922","18,684,856","1,641,417","3,905,806","57,635,472","891,407","1,848,312","11,180,462",,"31,984,386","2,603,004","11,253,753","4,332,920","1,330,766","2,472,193","1,692,600","10,097,097","16,744,884","1,219,417","2,459,136"
3761,methylphosphate,Nucleotide,Purine and Pyrimidine Metabolism,37070,LC/MS Pos Early,100001805,544,112.99983,7023-27-0,13130,,HMDB61711,"1,104,003","804,681","495,214","299,394","621,165","427,112","244,299","224,042","154,727","154,519","93,874","1,351,601","232,919","115,026","53,476","76,047","585,862","312,851","466,284","606,518","252,559","189,034","123,642","235,239","352,952","190,372","239,254","131,705","193,014","281,825","111,692","335,338","379,794","184,368","373,866","159,801","152,359","96,516","164,705","181,699","291,416","409,572","792,025"
324,methylsuccinate,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",15745,LC/MS Polar,2051,2800,131.03498,498-21-5,10349,,HMDB01844,"14,766,469","22,482,120","16,213,098","15,597,793","14,696,310","18,743,044","27,274,878","37,503,112","12,318,161","25,728,218","42,514,104","76,021,824","65,622,476","23,358,260","23,019,276","48,351,352","14,557,270","28,304,340","30,174,794","13,033,211","66,281,712","22,650,164","48,754,480","21,980,824","65,040,488","9,367,038","12,935,888","36,691,164","13,686,487","21,835,674","34,933,268","34,951,408","93,998,552","12,860,351","12,295,944","12,207,938","10,635,261","18,061,540","13,488,140","27,283,054","57,875,320","30,602,112","55,911,332"
2753,mevalonate,Lipid,Mevalonate Metabolism,39583,LC/MS Polar,30,1462,147.06628,96949-03-0,439230,C02104,HMDB00227,"5,809,522","6,849,665","4,162,324","3,752,949","9,910,629","4,392,483","7,046,268","4,714,363","4,166,963","5,335,804","9,740,695","7,276,818","7,222,395","7,423,120","9,434,110","8,282,636","3,854,843","9,472,597","5,327,015","5,353,578","6,994,367","6,359,156","3,956,238","5,213,407","8,954,103","6,034,590","6,339,179","4,551,672","1,507,585","5,322,554","5,759,259","2,912,607","7,977,775","7,966,262","5,331,144","7,774,322","4,905,562","4,425,703","4,555,738","11,935,815","21,460,882","7,804,738","9,244,311"
2754,mevalonolactone,Lipid,Mevalonate Metabolism,48118,LC/MS Pos Early,100000772,1375,131.07027,674-26-0,10428,,HMDB06024,"594,583","516,119","657,292","603,569","1,176,248","465,114","1,080,112","562,584","618,650","860,958","1,676,118","461,639","815,962","1,595,525","906,093","1,567,444","1,010,988","1,025,707","427,063","583,273","415,097","500,910","463,770","1,275,177","1,031,543","869,163","422,602","219,242",,"844,909","814,024",,"1,978,856","1,194,593","842,372","1,431,737","801,112","435,397",,"1,845,838","4,579,348","1,089,806","362,063"
1843,myo-inositol,Lipid,Inositol Metabolism,1124,LC/MS Polar,363,3506.3,225.06159,87-89-8,892,C00137,HMDB00211,"3,092,322","2,852,616","2,818,163","2,576,074","2,975,018","5,288,017","9,648,886","5,099,551","2,430,956","6,487,525","6,294,660","3,514,833","4,556,635","5,440,717","6,614,194","7,002,403","1,470,259","1,816,292","2,228,584","2,224,775","6,801,073","4,961,644","9,355,055","5,006,703","6,483,331","2,277,116","6,327,464","4,787,447","2,842,777","5,148,296","2,720,067","2,909,845","6,297,202","2,734,084","2,468,898","2,652,925","2,916,471","3,399,266","4,319,824","4,215,541","5,181,440","3,688,702","4,603,608"
1283,myristate (14:0),Lipid,Long Chain Fatty Acid,1365,LC/MS Neg,519,5440,227.20165,544-63-8,11005,C06424,HMDB00806,"36,446,440","32,155,730","40,792,608","35,362,680","39,040,516","45,578,660","46,434,848","60,428,844","35,892,604","49,186,476","30,570,332","58,123,972","40,203,532","31,032,300","38,635,520","32,196,170","32,351,858","32,197,600","62,040,140","30,267,422","57,849,928","41,144,992","87,520,504","45,190,848","51,913,792","32,404,162","32,037,270","36,287,180","94,730,280","49,620,028","75,583,776","116,787,280","36,349,320","30,883,924","47,064,256","43,681,212","38,642,256","53,561,592","46,526,736","44,921,184","37,164,048","61,078,984","81,865,168"
1589,myristoleoylcarnitine (C14:1)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),48182,LC/MS Pos Late,100006051,1316,370.29471,889848-55-9,90659872,,,"86,525","155,043","204,289","266,406","239,708","174,868","1,960,778","110,902","74,381","255,753","395,194",,"195,719","575,197","242,811","297,891","165,994","40,136",,"214,290","198,177","147,127","187,370","135,668","167,007","455,281","507,810","158,261","231,364","376,070","623,177",,"180,180","131,664","202,669","74,321","141,487","167,827","349,365","247,240","184,476",,
1579,myristoylcarnitine (C14),Lipid,Fatty Acid Metabolism(Acyl Carnitine),33952,LC/MS Pos Late,100001270,1350,372.31084,18822-89-4,6426854,,HMDB05066,,,"212,346","278,752",,"296,450","1,437,404","383,095",,"342,086","382,424","74,424","175,380","347,952",,"208,492","158,346",,,"175,092",,"94,263",,"237,906","205,830","285,243","548,517",,"392,765","239,305","1,121,429",,,,"121,689",,"223,420",,"342,627",,"220,420","211,645",
440,N('1)-acetylspermidine,Amino Acid,Polyamine Metabolism,57689,LC/MS Pos Early,187,3075,188.17574,14278-49-0,496,C00612,HMDB01276,"712,046","2,548,751","962,958","1,081,687","1,652,204","809,600","1,821,459","6,635,599","937,144","1,096,869","2,623,048","14,548,913","2,912,055","1,883,680","3,878,267","3,321,520","1,284,214","7,487,709","13,258,254","2,806,936","4,731,280","2,233,837","4,983,951","3,208,835","5,717,411","934,675","2,390,815","7,469,013","1,563,660","2,829,872","2,282,519","4,983,662","8,361,367","2,122,377","855,975","1,534,321","1,346,551","885,203","876,608","1,619,255","2,755,155","3,241,485","11,171,234"
4300,N-(2-furoyl)glycine,Xenobiotics,Food Component/Plant,31536,LC/MS Neg,100001086,1525,168.03023,5657-19-2;5657-19-2,21863,,HMDB00439,"160,006","45,763","61,625","36,789","209,682","80,784","222,315","38,619",,"31,354","1,037,831","71,316","1,570,591","40,076","401,854","1,594,301","43,826","48,520","38,182","29,984","38,263","35,234","46,875","31,740","1,051,731",,"43,296",,,"50,092","328,611","31,294","3,242,085","75,367","70,535","40,410","47,268",,"63,931","398,508","920,090","46,472","54,431"
2599,N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH)),Lipid,Ceramides,57697,LC/MS Pos Late,100015642,2692,554.51429,34839-02-6,,,,"5,472,171","6,444,344","11,692,203","8,033,769","2,510,215","1,458,647","1,281,791","1,590,990","1,450,450","1,007,764","713,848","4,926,231","1,652,391","1,073,826","961,503","991,170","11,536,473","6,593,311","6,444,067","6,494,307","461,699","1,440,578","1,395,373","798,653","920,796","1,249,213","4,541,906","2,413,661","1,831,269","1,191,052","2,009,804","1,391,979","1,097,096","1,428,577","1,568,982","1,699,874","2,542,672","628,895","1,918,160","704,044","1,130,326","1,343,689","1,050,292"
125,"N,N,N-trimethyl-5-aminovalerate",Amino Acid,Lysine Metabolism,57687,LC/MS Pos Early,100015962,2186,160.13321,,,,,"299,101,248","361,460,288","356,965,888","281,410,176","71,689,816","30,430,776","149,599,504","114,572,448","58,967,228","64,507,704","101,587,944","453,614,912","102,222,008","196,444,304","21,437,612","26,324,344","225,971,456","206,941,808","413,085,728","252,972,144","181,389,680","27,996,836","151,000,288","29,442,288","243,528,704","229,423,456","202,270,368","61,221,676","46,259,704","52,752,792","57,624,868","84,847,616","120,945,576","60,845,064","168,157,440","83,271,400","26,494,080","104,878,304","65,461,436","25,462,288","139,277,488","92,563,688","248,453,616"
419,"N,N,N-trimethyl-alanylproline betaine (TMAP)",Amino Acid,Urea cycle; Arginine and Proline Metabolism,62947,LC/MS Pos Early,100020217,2470,229.15467,,,,,"674,314",,"315,779",,"2,289,496","344,385","13,125,018",,"158,908",,"8,410,549","468,054","13,958,655","14,229,126","5,908,631","12,182,992","359,260","220,758","370,771","960,921","355,192",,"91,036","115,389","13,598,538","901,162","776,950","3,225,641","94,225","549,358","1,477,689","12,391","27,430,822","1,231,213","534,399","1,377,365","363,744","215,116","352,252","2,387,417","16,827,642","284,556","335,291"
124,"N,N-dimethyl-5-aminovalerate",Amino Acid,Lysine Metabolism,62819,LC/MS Pos Early,100020842,2290,146.11756,,,,,"12,175,628","20,865,808","21,770,272","24,778,104","16,749,370","3,227,144","6,987,706","2,987,687","2,970,653","2,545,373","5,982,499","18,457,808","7,373,033","11,278,548","12,766,631","12,591,657","14,982,670","14,374,374","22,323,292","17,780,260","4,528,483","1,625,374","9,484,162","2,398,147","11,488,831","8,929,345","8,784,364","2,931,014","2,247,059","13,666,568","12,124,624","3,519,969","8,541,366","5,287,618","8,469,756","4,521,388","2,130,933","5,816,604","3,706,732","2,926,019","10,854,293","1,066,415","1,708,481"
32,"N,N-dimethylalanine",Amino Acid,Alanine and Aspartate Metabolism,63151,LC/MS Pos Early,100020371,1370,118.08626,2812-31-9,5488191,,,"28,935,250","43,965,140","1,680,321","5,675,979","30,190,960","25,925,270","75,272,720","18,865,712","46,442,984","38,962,048","123,447,256","4,178,645","79,186,880","25,667,296","93,270,488","66,603,588","2,373,279","32,038,880",,"38,039,560","3,341,813","67,305,128","128,452,512","69,123,656","120,973,000","110,606,944","84,441,008","18,160,408",,"46,871,004","5,155,415",,"71,968,512","104,878,296","123,814,520","148,301,616","79,545,336","41,002,732","47,900,152","104,237,296","96,596,312","5,545,811",
445,"N1,N12-diacetylspermine",Amino Acid,Polyamine Metabolism,52987,LC/MS Pos Early,100002132,3105,287.24416,61345-83-3,132680,C03413,HMDB02172,"45,008","262,364","136,870","216,094","293,650","172,311","203,763","551,951","129,020","107,851","196,682","910,915","305,134","552,728","90,304","62,030","1,113,661","1,851,547","1,623,009","437,538","317,478","199,315","269,853","259,920","379,404","252,593","649,889","601,016","76,652","136,660","296,951","224,563","216,081","290,554","330,612","609,409","629,203","263,274","94,019","507,344","50,430","742,931","1,185,862"
3801,N1-Methyl-2-pyridone-5-carboxamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,40469,LC/MS Pos Early,100001468,1250,153.06586,701-44-0,69698,C05842,HMDB04193,"616,843","246,509","328,269","158,716","2,965,426","1,211,454","4,484,645",,"557,450","268,964","15,432,115",,"33,010,570","366,394","8,915,256","21,460,254","180,766",,,"408,314",,"307,128","122,275","221,229","22,521,688","853,467","1,262,723","52,296","68,164","389,016","3,847,029",,"49,046,628","152,107","504,923","237,160","152,639","68,844","85,994","8,677,116","17,056,000","81,419",
3802,N1-Methyl-4-pyridone-3-carboxamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,57584,LC/MS Pos Early,100001469,1260,153.06586,769-49-3,440810,C05843,HMDB04194,"2,289,561","1,623,096","1,380,950","1,390,946","10,076,250","10,512,548","18,590,718","4,174,662","1,892,322","2,837,822","61,110,560",,"100,930,592","2,443,330","31,092,050","63,716,940","951,753",,"59,224","2,290,819","3,131,436","1,766,200","864,726","2,962,507","80,978,800","2,902,251","4,193,080","314,469","724,137","4,462,705","15,153,444","135,667","162,463,600","1,111,871","3,801,970","2,724,010","783,828","789,995","941,337","27,195,928","63,470,640","1,096,408",
410,"N2,N5-diacetylornithine",Amino Acid,Urea cycle; Arginine and Proline Metabolism,43591,LC/MS Neg,100004575,1367,215.10373,39825-23-5,10398396,,,"94,779","41,458",,,"95,048","168,553","131,365","85,833","23,972",,"1,135,452","37,564","2,152,736","112,792","750,911","1,622,170","28,742","128,403","83,584","172,222",,"95,168","58,516","116,752","1,495,855","82,060","29,560","43,962",,"63,926","212,499","28,958","4,799,649",,"73,331","15,107",,"27,498","105,356","357,977","1,040,493","62,016",
101,"N2,N6-diacetyllysine",Amino Acid,Lysine Metabolism,48455,LC/MS Neg,100006124,1604,229.11938,499-86-5,91827,,,"204,891","240,002","119,645","113,512","132,646","74,396","138,374","120,748","34,231",,"351,165","89,855","863,162",,"207,977","649,500","119,724","286,552","124,118","210,421","18,692","90,809","76,966","89,890","609,992",,"134,054","76,026","23,899","33,384","160,626","51,729","2,217,694","94,291","165,936","55,329","205,035","115,001","53,066","309,355","601,958",,"81,985"
96,N2-acetyllysine,Amino Acid,Lysine Metabolism,36751,LC/MS Neg,100001721,828.3,187.10881,1946-82-3,92907,C12989,HMDB00446,"299,283","451,741","263,831","191,135","455,027","780,439","483,674","584,311","45,849","156,995","350,929","459,051","498,849","137,065","1,016,683","951,549","722,540","1,159,412","846,113","775,871","693,271","287,711","532,500","988,545","477,415","315,549","714,740","337,274","649,817","560,412","554,367","789,776","908,041","304,246","315,511","73,813","58,213","120,798","247,507","697,359","462,016","321,907","579,208"
106,"N6,N6,N6-trimethyllysine",Amino Acid,Lysine Metabolism,1498,LC/MS Pos Early,189,2825,189.15976,23284-33-5,440120,C03793,HMDB01325,"2,149,137","3,491,946","1,689,798","1,072,800","10,422,686","1,457,234","3,921,548","3,627,155","439,167","1,509,173","6,593,225","11,642,913","10,107,190","2,462,639","5,621,893","8,997,307","2,581,912","13,500,135","4,942,471","2,829,757","6,325,966","1,534,482","5,522,483","1,707,484","8,380,695","1,407,552","2,083,721","3,771,955","1,303,137","2,842,274","3,829,479","2,047,243","20,660,036","2,212,646","1,156,535","800,786","831,701","495,343","1,403,023","4,416,124","14,492,142","1,951,627","4,797,674"
97,N6-acetyllysine,Amino Acid,Lysine Metabolism,36752,LC/MS Neg,100001734,1059,187.10881,692-04-6,92832,C02727,HMDB00206,"231,455","319,592","186,246","128,721","217,202","187,635","128,369","285,400","64,351","126,088","82,643","440,115","119,251","94,138","108,191","80,852","111,431","405,544","398,577","187,982","215,668","112,735","445,914","131,415","91,830","80,612","109,505","305,415","254,061","112,351","231,685","300,675","114,351","131,298","169,098","117,232","70,514","104,659","174,911","139,217","117,989","201,802","401,259"
103,N6-carboxyethyllysine,Amino Acid,Lysine Metabolism,37458,LC/MS Polar,100001769,4124,217.11938,3/2/46,,,,"38,376","53,899",,"78,323","62,837",,"133,166","33,992",,,"102,803",,"105,845","95,922",,"202,982","33,180","74,402","145,214",,"63,047",,,,,,,,"36,670","64,839",,"40,698","196,894",,,"41,109",,,,"64,999","102,170",,
1223,N6-carboxymethyllysine,Carbohydrate,Advanced Glycation End-product,36713,LC/MS Pos Early,100001768,2500,205.11829,4/3/46,123800,,,"638,357","693,463","505,680","421,059","805,153","391,505","1,448,337","557,116","308,277","487,723","1,327,875","1,473,324","1,124,534","765,565","727,810","1,360,047","566,931","1,480,252","926,871","954,538","839,648","328,850","615,142","466,630","1,076,781","366,631","826,275","815,400","352,300","653,974","501,630","573,878","2,094,799","523,931","448,137","413,040","317,490","310,055","385,008","617,837","1,314,750","584,526","1,260,430"
102,N6-formyllysine,Amino Acid,Lysine Metabolism,17895,LC/MS Pos Early,100000486,1992,175.10772,1190-48-3,70923,,,"1,245,233","1,029,952","934,139","771,427","1,205,652","822,691","738,140","739,643","578,186","751,020","787,049","890,687","488,625","694,745","790,445","610,243","1,087,391","1,462,650","813,636","1,077,537","748,638","723,971","838,011","847,398","510,165","874,854","1,152,465","955,624","589,397","722,834","697,776","451,293","366,964","950,822","998,085","854,998","793,937","810,150","733,665","728,877","546,252","692,090","607,495"
104,N6-methyllysine,Amino Acid,Lysine Metabolism,62860,LC/MS Pos Early,100003415,2831,161.12846,1188-07-4,164795,C02728,HMDB02038,"284,055","877,650","393,867","317,553","550,276","422,962","489,228","785,137","229,004","696,799","708,664","1,486,489","348,541","523,561","475,774","471,139","437,551","1,673,778","2,041,126","585,366","550,986","490,125","491,190","556,809","538,931","522,382","626,651","854,447","170,898","722,383","592,818","529,921","430,810","631,334","405,536","579,481","341,758","760,723","609,170","492,435","541,459","642,445","1,877,006"
3662,N6-succinyladenosine,Nucleotide,"Purine Metabolism, Adenine containing",48130,LC/MS Neg,100001664,940,382.10043,4542-23-8,165243,,HMDB00912,"197,276","64,720",,,"121,194","21,277","145,484",,,"85,483","166,628",,"117,718","143,985","201,542","174,947",,"33,994",,"45,413","57,647","122,663","60,923","87,770","126,030",,"114,165","93,893",,"23,210","28,923",,"257,456","113,359","49,827",,"50,830","25,559","23,617","92,230","285,303",,
71,N-acetyl-1-methylhistidine*,Amino Acid,Histidine Metabolism,43255,LC/MS Pos Early,100004299,2100,212.1028,,193270,,,"347,032","225,360","51,115","31,728","422,982","763,468","807,749","136,454","99,626","47,667","3,793,295","101,156","9,326,365","237,372","4,181,927","8,657,570","139,090","149,418","126,425","102,593","102,461","210,636","321,936","130,982","6,953,833","159,203","258,967","1,363,161","161,711","165,418","1,153,765","172,362","21,306,096","104,270","223,671",,,,"174,533","1,217,730","2,963,212","83,919","147,849"
1516,N-acetyl-2-aminooctanoate*,Lipid,"Fatty Acid, Amino",62059,LC/MS Neg,100020204,3943,200.12921,,95555,,HMDB59745,,,,,,,,,,,"121,312",,"407,944",,"17,231","379,816",,,,,,,,,"221,382",,,,,,,,"1,464,478",,,,,,,"48,566","185,255",,
70,N-acetyl-3-methylhistidine*,Amino Acid,Histidine Metabolism,43256,LC/MS Pos Early,100002204,2056,212.10297,37841-04-6,193270,,,"140,192","105,523","73,692","57,024","128,045","412,920","437,126","172,186","166,724","842,851","2,755,252","221,095","1,931,488","387,784","1,084,146","1,815,762","65,410","182,746","144,741","76,098","186,764","51,230","140,051","199,275","1,978,697","357,659","158,823","226,304","48,510","120,466","418,400","86,643","2,656,359","250,940","644,308","1,188,083","237,229","210,281","244,690","492,393","1,106,442","106,637","136,073"
30,N-acetylalanine,Amino Acid,Alanine and Aspartate Metabolism,1585,LC/MS Polar,1110,1564.8,130.05096,97-69-8,88064,C02847,HMDB00766,"5,019,621","6,155,889","4,649,274","3,952,675","10,191,863","4,238,136","9,238,339","4,398,781","3,022,177","2,762,055","6,326,957","10,257,342","9,544,919","4,375,770","5,135,161","7,489,579","4,554,491","17,813,240","19,685,452","11,123,114","4,055,523","3,668,886","6,507,561","3,872,034","5,666,101","4,744,556","7,841,700","6,933,990","4,381,486","4,612,601","4,083,912","4,361,395","15,039,417","6,884,354","6,526,638","2,589,331","4,485,098","1,973,138","4,543,056","6,288,591","6,331,401","3,100,274","5,101,510"
403,N-acetylarginine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,33953,LC/MS Pos Early,100001266,2245,217.12952,155-84-0,67427,C02562,HMDB04620,"3,783,182","3,237,440","1,633,813","1,370,572","3,300,771","956,830","826,938","1,228,848","1,864,099","1,387,515","2,739,721","2,154,231","6,572,036","1,630,965","2,356,306","3,401,212","2,792,482","7,436,085","5,514,177","2,651,558","1,635,680","1,630,233","4,038,188","1,729,291","3,903,412","1,737,112","985,227","3,124,775","2,889,003","1,380,699","3,338,837","1,376,973","5,438,007","1,604,327","1,432,504","748,861","807,572","717,242","782,320","2,490,567","2,686,916","2,681,744","2,785,996"
40,N-acetylasparagine,Amino Acid,Alanine and Aspartate Metabolism,33942,LC/MS Pos Early,100001257,785,175.07134,4033-40-3,99715,,HMDB06028,"2,377,689","2,964,301","2,269,053","932,166","5,191,739","7,340,469","4,910,132","4,066,933","670,102","983,278","2,338,596","1,296,484","2,981,955","1,246,523","8,322,736","9,222,126","7,168,772","6,831,196","2,701,366","5,834,414","5,364,032","496,568","673,105","909,604","1,933,135","1,722,648","1,897,300","3,933,985","2,828,039","4,602,983","4,930,434","1,440,552","8,896,920","1,729,970","3,557,845","838,309","1,116,542","571,541","600,433","1,799,279","1,741,322","1,976,628","1,883,700"
36,N-acetylaspartate (NAA),Amino Acid,Alanine and Aspartate Metabolism,22185,LC/MS Polar,100000787,3143,174.04079,997-55-7;997-55-7,65065,C01042,HMDB00812,"188,913,216","142,885,088","39,493,632","19,108,828","111,036,856","46,088,904","46,151,544","43,542,424","32,527,088","51,824,464","67,735,976","64,756,252","76,769,376","21,999,744","59,720,248","58,274,856","81,038,072","142,473,280","113,776,224","54,656,140","89,696,120","65,950,020","22,444,232","84,841,328","68,327,432","64,698,140","76,922,152","108,959,576","31,142,334","67,445,736","34,564,588","28,795,162","80,863,792","107,116,528","44,464,408","12,308,229","24,476,226","16,371,429","122,111,752","81,627,792","119,372,856","72,131,064","103,225,208"
3725,N-acetyl-beta-alanine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",37432,LC/MS Polar,100002102,1750,130.05096,3025-95-4,76406,C01073,,"352,877","290,413",,,"610,714","548,787","886,286","679,022","199,240","525,634","1,932,112","742,882","1,925,832","623,734","1,000,585","1,367,381",,,"953,662","199,029","395,747","498,628","178,591","1,141,980","1,582,656","594,042","856,459","632,908",,"442,198","807,677",,"2,603,589","720,393","306,819","317,826","283,633",,"255,131","1,275,797","2,647,895","565,690","1,950,655"
1209,N-acetyl-beta-glucosaminylamine,Carbohydrate,Aminosugar Metabolism,35469,LC/MS Neg,1216,759,219.09864,4229-38-3,439454,C01239,HMDB01104,"949,052","1,675,184","1,903,896","1,613,764","1,540,286","509,619","357,951","343,020","271,519","337,453","250,388","1,155,947","534,270","168,980","270,960","343,110","888,648","1,962,567","1,742,948","1,109,763","578,516","252,040","578,197","206,707","200,108","806,755","426,199","292,943","537,468","561,667","444,509","670,733","563,035","499,891","651,150","266,303","587,242","159,017","455,861","417,009","578,280","397,140","710,575"
122,N-acetyl-cadaverine,Amino Acid,Lysine Metabolism,43530,LC/MS Pos Early,100002249,2385,145.13354,32343-73-0,189087,,HMDB02284,"3,624,511","4,916,899","8,920,554","8,762,984","12,851,242","9,296,226","7,874,413","8,620,865","2,963,710","9,767,067","13,283,827","5,652,403","11,673,444","11,563,720","15,062,397","11,092,452","10,702,177","9,901,562","5,334,645","8,013,393","10,136,455","3,833,203","6,342,937","8,798,932","23,276,876","9,940,145","14,331,733","9,126,321","3,016,934","26,005,184","19,010,008","3,169,082","9,699,906","8,835,725","4,488,126","8,016,909","4,575,624","3,931,320","4,774,309","7,842,923","6,433,016","4,389,011","3,451,975"
406,N-acetylcitrulline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,48434,LC/MS Neg,100001577,940,216.09898,33965-42-3,656979,C15532,HMDB00856,"365,353","375,120","112,399","24,231","821,818","979,502","515,181","381,882","31,187","902,379","1,402,670","511,065","1,150,511","559,626","921,399","1,149,878","816,119","1,204,826","563,061","743,210","451,333","543,161","832,890","710,766","1,240,857","340,667","933,132","258,605","287,716","706,891","618,162","224,457","2,147,860","450,891","520,379","16,225","74,463","77,258","307,010","1,144,764","1,112,873","466,512","582,022"
366,N-acetylcysteine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1586,LC/MS Pos Early,1107,1416,164.0376,616-91-1,12035,C06809,HMDB01890,"120,949","150,441","111,996","108,137","163,716","171,879","240,375","299,818","91,786","112,224","1,010,837","450,185","1,680,543","120,575","796,165","1,597,470","68,949","102,169","208,033","99,648","238,885","120,917","104,167","98,637","1,726,138","77,490","145,783","116,387","138,441","144,959","356,580","359,482","2,654,327","98,320","106,793","117,684","83,388","135,462","141,775","405,477","524,340","261,412","530,837"
1221,N-acetylglucosamine/N-acetylgalactosamine,Carbohydrate,Aminosugar Metabolism,46539,LC/MS Pos Early,100006435,715,222.0972,,24139,,HMDB00215,"102,473,040","129,035,656","109,098,136","92,437,728","100,455,192","113,017,440","86,477,984","153,642,992","55,599,700","99,204,648","52,152,456","202,339,600","45,288,348","92,902,688","40,317,120","37,452,644","17,989,654","131,756,768","150,846,096","121,814,400","97,456,712","108,757,752","72,770,560","58,234,372","41,413,436","60,713,668","121,327,080","172,217,952","113,614,128","131,896,528","39,309,200","132,322,760","61,321,816","92,844,872","110,648,736","105,294,400","124,245,680","80,593,680","151,754,688","54,391,284","76,652,456","103,452,368","184,929,872"
1218,N-acetylglucosaminylasparagine,Carbohydrate,Aminosugar Metabolism,48149,LC/MS Pos Early,1215,1212,336.14015,2776-93-4,123826,C04540,HMDB00489,"635,545","434,526","578,609","580,918","1,011,079","265,942","319,860","142,697","429,752","172,843","358,132","80,994","424,690","306,545","538,405","579,398","553,507","611,408","308,182","499,414","109,116","193,554",,"236,317","204,099","469,135","347,240","152,293","41,527","170,009","297,119",,"316,987","362,089","572,192","250,616","530,015","141,224","250,823","290,881","395,904","33,232",
45,N-acetylglutamate,Amino Acid,Glutamate Metabolism,15720,LC/MS Pos Early,100000282,1050,190.071,8/3/17,70914,C00624,HMDB01138,"16,338,817","21,719,128","8,053,309","5,802,305","17,247,152","22,126,888","13,874,762","21,501,096","3,914,468","19,115,520","24,589,484","39,058,936","25,076,290","21,022,970","19,437,780","25,320,128","24,696,136","50,395,896","34,954,516","25,765,152","28,803,988","20,194,108","32,794,110","30,260,092","26,180,664","15,284,312","16,042,995","27,703,262","30,178,644","32,352,510","18,054,652","29,086,436","35,007,852","16,164,339","15,885,523","6,407,307","7,163,575","9,594,841","18,105,220","21,724,940","14,290,034","27,220,524","41,421,840"
46,N-acetylglutamine,Amino Acid,Glutamate Metabolism,33943,LC/MS Neg,100001253,771,187.07243,2490-97-3,182230,C02716,HMDB06029,"1,604,768","577,385","413,913","234,871","1,544,131","932,104","1,120,863","519,015","211,667","858,741","4,181,053","826,748","10,952,668","733,583","1,400,893","8,816,503","1,014,058","879,791","682,264","1,009,731","802,147","942,464","1,519,050","898,278","7,805,242","688,904","922,649","1,197,605","1,040,845","809,059","1,263,152","352,942","22,594,956","578,107","1,174,825","218,894","245,324","239,842","495,204","1,749,857","2,688,441","806,782","865,869"
2,N-acetylglycine,Amino Acid,"Glycine, Serine and Threonine Metabolism",27710,LC/MS Pos Early,100001006,826,118.04987,543-24-8,10972,,HMDB00532,"7,083,970","7,375,276","2,932,320","3,065,836","13,104,522","8,902,626","6,529,601","4,086,405","2,362,709","6,413,127","10,637,009","6,328,957","6,146,973","8,004,979","11,653,258","9,221,110","9,335,004","15,147,751","2,907,585","22,613,148","3,952,722","5,424,161","2,949,901","7,024,358","5,811,728","12,181,490","10,224,537","10,162,329","2,911,373","7,874,983","4,043,858","1,906,805","12,871,807","13,399,544","11,152,535","5,128,863","5,680,542","3,361,012","5,357,171","13,212,490","7,601,180","5,159,066","2,666,894"
91,N-acetylhistamine,Amino Acid,Histidine Metabolism,48679,LC/MS Pos Early,100006123,2287,154.09749,673-49-4,69602,C05135,HMDB13253,"5,443,438","7,431,118","4,836,682","4,893,171","7,348,918","23,984,040","13,392,829","22,147,934","122,197","13,970,484","17,436,920","14,978,394","11,637,718","12,094,081","17,089,228","12,946,594","14,728,318","22,544,978","8,245,761","23,702,134","17,839,276","1,483,450","90,568","1,433,226","3,491,296","10,640,265","13,930,419","21,685,038","5,508,685","20,174,832","15,100,046","7,576,689","14,460,748","30,073,298","7,129,651","11,441,958","8,413,617","8,749,405","7,569,954","27,723,408","13,827,825","8,403,918","11,337,554"
69,N-acetylhistidine,Amino Acid,Histidine Metabolism,33946,LC/MS Pos Early,100001293,2065,198.08732,39145-52-3,75619,C02997,HMDB32055,"4,890,263","4,491,535","2,076,688","1,521,820","5,894,224","8,674,477","6,316,452","4,449,240","2,096,422","7,165,062","13,519,175","5,082,033","18,429,348","7,342,012","13,425,028","21,630,488","6,958,167","11,069,413","6,616,770","6,777,388","7,209,268","7,409,871","13,993,474","11,456,296","17,736,292","5,220,631","9,152,688","10,314,362","5,716,124","5,393,583","6,736,070","4,380,344","36,081,332","4,954,865","4,929,330","1,542,732","2,270,513","1,798,136","3,442,480","9,869,499","7,728,431","7,068,589","7,076,751"
310,N-acetylisoleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",33967,LC/MS Neg,100001276,2325,172.09791,3077-46-1,2802421,,HMDB61684,"178,475","239,898","163,518","119,550","315,451","116,435","263,048","224,294","145,646","104,828","558,818","237,407","940,773","148,539","152,112","865,383","138,276","448,502","300,389","221,659","112,330","90,926","341,872","137,225","625,929","98,325","88,710","331,186","176,367","183,937","217,353","213,740","2,165,437","148,574","189,499","134,093","146,048","65,855","138,314","206,707","384,432","127,792","314,513"
437,N-acetyl-isoputreanine*,Amino Acid,Polyamine Metabolism,62309,LC/MS Pos Early,100020487,2305,203.13902,,,,,"568,857","1,035,573","1,331,627","1,865,266","1,501,745","3,150,773","1,972,435","2,235,809","958,367","1,090,916","2,976,236","1,163,505","2,078,682","1,902,497","2,696,050","2,238,323","1,264,717","1,914,394","328,247","3,293,603","1,833,928","696,613","696,079","938,212","2,070,656","1,149,372","2,040,381","1,498,120","369,725","1,403,893","2,174,564","319,537","2,667,199","1,007,176","1,039,434","1,999,362","576,897","1,552,169","1,561,221","2,179,991","3,545,448","835,614","702,392"
273,N-acetylleucine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1587,LC/MS Neg,1082,2400,172.09791,1188-21-2,70912,C02710,HMDB11756,"245,716","320,411","223,496","163,318","397,640","109,865","195,161","227,220","123,036","88,445","564,041","223,177","852,582","93,289","200,041","844,059","150,371","700,812","464,555","292,038","106,717","122,158","347,078","124,256","467,767","133,437","177,869","308,953","188,568","137,434","188,199","216,020","2,354,289","145,828","183,495","145,998","148,109","57,617","132,067","171,296","326,658","159,249","303,408"
347,N-acetylmethionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",1589,LC/MS Neg,1083,1787,190.05434,65-82-7,448580,C02712,HMDB11745,"1,711,709","1,550,446","812,593","679,656","1,314,448","510,678","472,346","910,777","411,392","461,843","589,862","1,886,243","759,662","369,512","625,873","629,213","806,995","2,724,224","3,205,560","1,139,428","846,716","710,254","1,347,711","458,791","698,489","379,838","677,887","1,593,254","782,893","598,837","702,161","841,986","1,204,871","847,812","770,663","430,700","503,631","344,399","617,376","522,239","918,033","989,535","1,663,638"
352,N-acetylmethionine sulfoxide,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",45428,LC/MS Pos Early,100005463,880,208.06381,108646-71-5,193368,,,"6,115,341","4,104,566","1,479,308","1,125,424","3,476,964","1,420,612","1,525,652","1,443,695","767,542","981,981","1,387,635","1,269,949","2,144,235","1,063,894","1,102,905","2,025,816","1,160,053","2,249,274","2,201,172","1,720,247","1,732,465","1,420,239","1,374,863","1,103,920","1,971,294","1,222,984","1,030,775","1,735,933","1,469,292","2,071,103","1,087,921","1,394,160","3,485,362","3,613,459","1,312,093","1,102,790","1,197,413","2,145,726","2,856,863","2,457,954","2,641,971","1,846,337","1,453,275"
1210,N-acetylmuramate,Carbohydrate,Aminosugar Metabolism,18354,LC/MS Neg,100000283,860,292.10379,10597-89-4,5462244,C02713,HMDB60493,"3,165,365","3,683,153","1,413,182","1,324,841","1,976,037","4,341,935","2,854,089","7,069,422","1,946,668","2,966,067","2,244,835","5,756,737","2,166,668","3,663,725","4,400,056","2,957,373","3,876,493","4,285,195","5,471,903","2,819,470","5,072,345","3,979,341","5,747,689","3,752,282","2,456,537","1,460,210","3,214,564","7,114,369","7,027,865","2,731,907","3,065,580","12,027,177","2,729,117","3,407,515","4,391,943","2,804,152","3,605,223","2,910,217","4,228,516","3,226,039","3,664,534","4,856,781","10,034,945"
1207,N-acetylneuraminate,Carbohydrate,Aminosugar Metabolism,32377,LC/MS Pos Early,1162,660,310.11326,131-48-6,439197,C00270,HMDB00230,"25,274,570","27,956,648","24,050,796","23,334,976","21,264,028","17,255,046","16,819,632","22,213,590","13,259,206","17,153,424","16,008,204","26,880,784","14,538,098","14,277,379","8,985,185","9,210,644","20,460,336","15,963,776","19,610,284","33,152,150","18,145,972","19,695,528","10,254,680","9,625,448","13,065,967","12,971,005","34,921,104","27,003,768","16,257,033","22,272,352","6,837,300","7,888,765","20,143,804","16,858,340","16,939,054","18,173,528","17,095,112","13,115,603","34,975,672","12,318,439","20,796,418","18,909,848","31,814,740"
128,N-acetylphenylalanine,Amino Acid,Phenylalanine Metabolism,33950,LC/MS Neg,100001256,2597,206.08226,2018-61-3,74839,C03519,HMDB00512,"425,028","371,213","281,629","251,163","502,377","122,493","267,473","206,926","144,383","207,453","365,569","321,633","383,750","243,623","263,281","362,732","169,345","615,855","412,212","295,767","154,068","135,594","355,854","121,051","260,349","172,476","236,651","393,697","175,737","197,976","221,614","188,713","868,380","272,576","215,388","167,668","185,955","77,562","133,967","277,472","434,663","206,722","351,352"
407,N-acetylproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,34387,LC/MS Pos Early,100001334,1695,158.08117,1074-79-9,322640,,,"1,762,393","1,660,648","1,588,502","2,989,994","4,269,055","2,188,364","2,719,183","1,009,987","770,078","1,845,768","4,653,542","3,161,156","4,374,659","2,662,915","2,501,755","5,617,456","765,062","3,626,523","837,715","3,249,470","1,049,915","1,505,167","1,229,262","1,944,007","6,623,989","1,423,769","1,934,757","5,036,058","971,890","2,814,336","2,267,191","1,167,461","9,881,496","5,838,948","4,876,332","6,798,147","3,817,250","4,745,555","1,702,212","4,193,086","7,493,793","1,894,591","1,959,073"
447,N-acetylputrescine,Amino Acid,Polyamine Metabolism,37496,LC/MS Pos Early,192,2230,131.11789,18233-70-0,122356,C02714,HMDB02064,"2,975,003","3,331,085","1,341,677","1,167,769","2,568,726","449,918","6,491,301","550,085","2,942,410","5,885,688","12,163,011","539,342","9,297,720","19,550,004","2,994,150","5,622,520","15,897,971","885,883","484,884","2,568,240","361,894","5,923,224","1,443,976","3,411,631","16,913,070","24,796,346","7,771,682","7,874,449","560,999","797,447","1,469,028","389,914","19,124,972","10,375,597","1,725,966","7,866,441","2,691,697","1,396,810","3,236,518","7,175,822","7,098,670","1,546,491","1,018,509"
4444,N-acetylpyrraline,Xenobiotics,Food Component/Plant,48438,LC/MS Neg,100006120,2545,295.12994,,,,,"38,233",,,,"76,429",,"33,475",,,,"283,488",,"600,763",,"70,860","538,771",,,,,,,,,"469,299",,,,,,"50,068",,"1,434,133",,,,,,,"156,288","288,592",,
10,N-acetylserine,Amino Acid,"Glycine, Serine and Threonine Metabolism",37076,LC/MS Pos Early,100001851,800,148.06044,97-14-3,65249,,HMDB02931,"4,998,582","5,971,497","7,000,957","1,625,187","11,653,441","23,807,724","13,031,871","13,366,227","2,355,709","9,905,121","11,656,957","3,931,191","11,291,737","18,578,320","27,532,026","16,928,648","32,172,876","27,199,668","8,475,671","29,138,464","14,070,821","17,156,220","13,876,231","41,930,408","14,487,623","14,388,927","24,104,446","4,669,556","8,746,985","29,624,892","19,049,868","3,999,193","21,802,700","12,770,403","19,726,962","995,924","3,230,280","2,786,070","7,276,384","22,593,324","6,577,206","16,531,936","11,115,876"
381,N-acetyltaurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",48187,LC/MS Neg,100005466,800,166.01795,,159864,,,"16,551,080","23,192,968","155,448","195,883","13,474,469","17,392,674","8,451,840","8,958,610","2,974,483","309,261","6,925,834","139,651","23,927,096","29,226,240","5,569,506","12,619,481","242,481","5,363,723","174,687","13,517,365","415,605","2,586,576","406,364","54,672","21,691,208","754,961","3,710,896","19,658,812","1,473,959","6,861,984","2,305,264","27,546","33,100,882","1,284,226","3,399,585","1,868,399","2,227,251","2,171,801","3,025,300","11,345,134","11,775,217","1,315,398","206,198"
17,N-acetylthreonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",33939,LC/MS Neg,100001274,821.6,160.06153,17093-74-2,152204,,HMDB62557,"2,511,175","4,299,102","2,729,851","636,577","7,652,050","19,224,634","9,832,797","6,556,532","1,564,546","8,254,105","11,371,346","5,135,822","10,688,651","9,173,528","16,815,040","12,795,489","14,184,835","21,245,578","6,154,935","15,840,956","9,903,129","8,232,843","11,286,626","18,236,084","12,342,451","9,103,520","17,494,208","3,418,220","3,791,298","8,988,268","7,547,419","1,912,309","17,035,852","6,509,921","11,925,206","954,935","1,648,680","1,482,706","4,447,083","13,002,401","4,785,276","7,706,760","6,594,658"
219,N-acetyltryptophan,Amino Acid,Tryptophan Metabolism,33959,LC/MS Neg,100001254,2630,245.09316,1218-34-4,700653,C03137,HMDB13713,"141,482","159,380","93,319","81,090","130,087","84,511","237,884","76,354","74,073","131,469","196,326","128,646","114,091","285,102","143,804","157,075","64,951","125,425","71,691","121,406","126,172","107,199","114,806","132,402","137,712","135,637","172,707","214,770","70,619","88,640","117,356","69,130","238,074","220,412","88,140","92,934","88,769","62,810","98,102","99,197","237,640","88,641","106,423"
145,N-acetyltyrosine,Amino Acid,Tyrosine Metabolism,32390,LC/MS Neg,100001104,1680,222.07718,537-55-3,68310,,HMDB00866,"161,396","203,356","66,667","45,199","178,853","119,435","146,400","156,617","54,353","157,845","174,190","226,436","214,023","171,763","324,327","284,249","127,877","561,798","443,496","257,247","182,629","137,873","414,515","176,985","165,868","133,612","230,099","210,704","129,274","130,370","116,079","125,068","379,407","88,013","124,943",,"49,285","26,648","60,956","132,873","150,926","155,234","289,077"
331,N-acetylvaline,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1591,LC/MS Neg,1084,1704,158.08226,96-81-1,66789,,HMDB11757,"125,053","151,191","144,085","111,118","177,125","87,959","260,268","149,686","50,832","99,977","157,855","172,682","170,144","233,840","178,581","208,375","60,800","238,499","149,404","218,450","85,319","99,736","203,147","96,914","161,495","101,791","150,643","212,837","95,225","155,258","125,679","92,435","327,195","162,377","139,183","111,837","89,483","99,299","87,614","123,286","250,659","84,935","161,762"
409,N-alpha-acetylornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,32984,LC/MS Pos Early,100000285,2000,175.10772,8/9/05,439232,C00437,HMDB03357,"3,932,264","6,595,142","4,046,746","2,936,144","5,254,390","3,719,261","4,211,990","4,405,184","1,004,633","6,521,924","4,323,956","5,617,337","2,262,119","4,458,832","4,804,808","3,356,706","8,284,376","7,185,508","10,710,317","8,926,853","5,112,919","4,872,113","5,846,397","7,084,766","3,812,748","5,453,973","3,820,110","3,396,254","8,692,940","8,164,808","4,792,747","5,651,348","3,429,791","3,338,913","2,221,927","1,360,427","1,195,521","1,937,404","3,091,056","4,142,624","1,732,959","6,340,822","7,532,778"
4303,naringenin,Xenobiotics,Food Component/Plant,44663,LC/MS Neg,100000920,3437,271.06119,67604-48-2,932,C00509,HMDB02670,"5,417,937","6,346,963","9,507,046","10,387,025","22,414,166","786,283","31,459,544","2,719,472","17,531,204","13,050,630","18,832,572","112,243","6,923,410","19,988,176","6,737,294","12,292,571","8,783,263","3,607,926","1,176,259","5,725,307","1,728,234","3,006,934","469,061","1,648,358","5,157,424","7,836,560","1,939,069","171,656","632,780","1,822,066","1,268,867","115,196","16,292,460","2,742,445","5,389,831","12,079,668","4,600,882","3,417,399","9,812,456","3,698,086","4,005,351","529,223","60,443"
34,N-carbamoylalanine,Amino Acid,Alanine and Aspartate Metabolism,52340,LC/MS Pos Early,100006369,950,133.06077,77340-50-2,426409,,,"57,504","60,609",,"29,030","73,162","58,792",,,"54,755",,"156,334","65,049","137,434","107,561","108,346","135,699","45,503","106,551",,,,"71,847","84,649","74,559","178,388","56,634",,"120,375",,"55,321","66,351",,"167,536",,"72,625",,,,,"146,411","151,035",,
3690,N-carbamoylaspartate,Nucleotide,"Pyrimidine Metabolism, Orotate containing",1594,LC/MS Polar,1108,3800,175.03604,923-37-5,93072,C00438,HMDB00828,"2,910,473","2,140,133","739,097","492,428","1,482,895","383,835","786,452","367,960","107,277","130,760","916,750","1,261,421","1,861,848","179,335","730,049","1,272,957","405,607","2,722,053","7,138,685","1,451,066","808,957","280,124","76,464","334,202","705,390","100,970","894,460","1,315,514","195,917","399,293","316,958","597,954","3,246,171","873,034","744,574","202,070","448,576","182,052","327,364","426,070","2,383,045","304,452","986,579"
408,N-delta-acetylornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,43249,LC/MS Neg,100004523,858,173.09316,,9920500,,,"182,858","316,881","205,609","151,156","371,966","132,859","220,166","298,434","200,018","623,995","252,919","547,761","234,369","192,878","596,112","625,428","161,704","513,540","551,773","283,634","456,832","180,940","388,205","284,335","259,180","380,705","147,574","285,319","407,926","371,494","590,058","481,911","260,019","114,547","109,771","75,366","83,135","260,401","178,255","273,163","151,505","516,856","1,006,503"
235,N-formylanthranilic acid,Amino Acid,Tryptophan Metabolism,43549,LC/MS Polar,100004561,900,164.03531,3342-77-6,101399,C05653,HMDB04089,"3,882,883","2,128,641","1,927,227","1,663,280","7,973,825","3,061,929","8,891,103","2,174,158","913,741","921,080","3,549,369","4,772,758","17,868,858","2,070,636","2,376,779","4,272,665","1,277,458","1,499,013","1,635,296","1,225,710","1,289,970","2,333,943","1,238,422","1,306,745","7,905,044","2,101,292","1,585,377","1,983,116","954,327","1,264,671","6,317,833","751,609","21,246,476","1,822,306","3,280,767","1,880,103","3,022,717","997,631","2,076,787","11,197,377","30,782,006","1,253,812","1,697,831"
348,N-formylmethionine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",2829,LC/MS Neg,194,1543.8,176.03869,4289-98-9,439750,C03145,HMDB01015,"1,197,313","1,234,702","782,895","748,567","1,596,331","565,603","540,477","286,981","325,207","487,836","1,841,364","661,741","1,980,880","378,536","2,779,877","2,835,850","709,212","2,923,978","1,279,573","1,338,536","450,085","505,165","502,776","430,472","3,299,526","450,670","777,696","819,605","278,513","475,355","477,611","204,955","4,625,867","569,449","967,420","376,161","542,763","300,178","542,507","689,834","1,435,969","513,509","552,984"
199,N-formylphenylalanine,Amino Acid,Tyrosine Metabolism,48433,LC/MS Neg,100006056,2360,192.06661,13200-85-6,759256,,,"141,336","149,147","120,632","133,205",,,,"74,865","130,846","93,732","87,754","178,798",,"86,212",,,"133,722","264,209","156,492","166,667","130,568","98,200","113,300","83,643",,"120,203","180,653","179,360","77,006","98,283",,"94,398",,"142,794","235,176","102,202","166,500","95,731","104,715",,,"125,401","145,272"
1222,N-glycolylneuraminate,Carbohydrate,Aminosugar Metabolism,37123,LC/MS Pos Early,100001491,636,326.10818,1113-83-3,123802,C03410,HMDB00833,"73,281","125,076","98,062","109,713","261,253","113,894","296,602","92,343","124,459","86,171","1,041,573","129,073","2,008,588","158,400","613,687","1,337,606","211,262","129,416","105,944","201,569","130,218","145,246","77,554","117,514","1,950,485","97,065","156,933","189,404","68,215","133,698","321,914","39,853","2,842,598","87,007","186,659","77,994","109,834","64,123","145,314","504,177","1,571,110","88,202","101,388"
4307,nicotianamine,Xenobiotics,Food Component/Plant,43026,LC/MS Pos Early,100004035,1800,304.15032,34441-14-0,9882882,C05324,,"515,410","2,579,741","9,950,461","8,181,750","2,850,523","499,036","14,736,423","2,400,070","5,620,175","8,955,960","12,439,317","12,304,856","5,767,869","17,863,888","9,133,168","10,761,036","400,045","746,047","507,992","1,592,524","9,804,156","3,355,652","14,737,587","5,907,209","10,014,230","7,953,650","9,745,373","5,260,550","7,918,394","8,352,062","6,569,615","7,416,552","10,565,227","7,381,420","17,764,216","9,654,135","5,022,670","9,448,182","3,726,719","7,259,960","14,273,234","10,724,028","10,557,811"
3782,nicotinamide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,594,LC/MS Pos Early,432,1942,123.05529,98-92-0,936,C00153,HMDB01406,"598,647","701,280","411,923","583,212","437,924","1,239,889","665,805","821,922","559,621","649,926","754,465","1,455,487","786,947","979,563","687,272","869,305","818,344","618,555","662,751","704,172","621,142","1,034,208","669,206","989,521","444,862","865,579","1,043,794","1,119,646","461,928","719,535","581,148","1,285,783","621,854","1,108,188","747,627","1,306,718","769,997","970,687","728,607","930,109","791,310","830,111","1,849,168"
3793,nicotinamide N-oxide,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,39582,LC/MS Pos Early,100002763,877,139.05021,1986-81-8,72661,,HMDB02730,"184,539",,"105,059",,"865,667",,"1,343,808",,,,"11,128,521",,"17,808,872",,"5,497,117","18,669,776","54,391",,,,,,,,"5,248,164",,,,,,"970,038",,"13,087,780",,"309,516",,,,,"2,705,765","5,627,018",,
3785,nicotinamide riboside,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,33013,LC/MS Pos Early,100001310,2040,255.09755,1341-23-7,439924,C03150,HMDB00855,"95,841","701,464","430,146","541,115","317,000","820,213","709,790","1,889,655","298,523","543,889","522,074","2,192,973","516,841","417,364","1,128,084","1,171,839","1,072,731","1,587,511","2,439,861","441,923","1,611,327","486,862","1,221,894","604,748","727,060","346,099","717,922","1,418,086","1,170,163","961,680","1,405,379","3,069,773","311,413","440,226","345,192","463,521","347,194","318,344","572,373","728,359","681,100","1,725,116","5,734,696"
3779,nicotinate,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,1504,LC/MS Pos Early,567,1673,124.03931,59-67-6,938,C00253,HMDB01488,"90,374,248","137,645,280","99,969,232","87,247,680","106,836,632","149,234,064","146,875,408","300,652,512","87,152,184","163,167,936","164,029,200","522,599,968","103,616,000","151,547,072","161,239,568","151,957,504","116,553,800","338,696,000","350,751,456","101,062,240","313,083,776","157,339,872","274,657,856","166,553,296","157,852,656","89,113,056","121,607,528","248,783,280","142,901,152","221,145,584","128,653,808","203,856,816","145,037,392","110,088,312","120,575,360","122,679,592","117,014,600","133,146,160","183,250,880","123,047,576","119,872,792","328,670,848","602,867,904"
3780,nicotinate ribonucleoside,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,33471,LC/MS Pos Early,100001316,1536,256.08157,2625-49-2,161234,C05841,HMDB06809,"1,016,285","1,227,723","618,864","634,793","386,422",,"1,401,165","1,118,140","1,044,986","1,200,054","1,264,013","3,410,923","1,068,050","1,430,548","1,044,518","1,575,679","788,175","611,831","1,510,017","491,205","1,913,433","914,258","877,250","833,996","769,767","688,891","576,740","996,884","1,340,530","1,583,705","894,589","2,739,697","290,279","885,927","699,268","842,195","753,252","1,138,202","966,334","1,075,118","1,772,401","1,775,645","3,425,377"
1824,N-linoleoyltaurine*,Lipid,Endocannabinoid,61826,LC/MS Neg,100005814,5505,386.23705,,,,,"288,242","127,882",,"65,176","487,376","243,713","492,531","207,196","95,023",,,,"294,510","440,390",,"276,467",,,,,,,,,"243,533","19,547","180,763","238,951","192,493","563,099",,,"530,191","309,539","62,778","42,726","46,980","437,226","318,539","616,558","214,031","37,811",
31,N-methylalanine,Amino Acid,Alanine and Aspartate Metabolism,37069,LC/MS Pos Early,100001823,1580,104.07061,600-21-5,5288725,C02721,HMDB01906,"2,668,677","4,585,268","2,168,834","1,937,548","1,984,770","2,259,210","3,376,010","11,012,483","4,344,496","8,659,796","4,229,845","23,699,856","2,646,415","3,656,075","3,142,428","3,293,769","2,488,872","7,562,953","20,592,546","2,858,141","11,665,239","5,127,985","3,138,843","3,511,427","4,148,139","1,098,477","2,667,114","6,294,980","14,657,392","6,518,966","4,862,471","19,322,292","3,083,829","4,538,507","5,835,579","3,353,358","4,115,960","10,016,521","10,285,074","4,166,544","5,072,195","21,347,128","52,251,380"
57,N-methyl-GABA,Amino Acid,Glutamate Metabolism,39577,LC/MS Pos Early,100003152,2109,118.08626,1119-48-8,70703,C15987,,"2,529,119","6,352,768",,,"6,087,363","6,250,775","11,632,345","7,437,899","3,752,623","15,462,379","25,839,732","9,590,839","29,400,508","8,298,145","12,110,760","20,886,968","554,616",,"2,121,210","1,715,836","5,161,871","2,622,000","9,414,661","5,292,137","34,692,728","5,376,273","6,586,709","7,197,907",,"4,396,138","6,165,975","796,845","50,952,100","7,192,195","23,834,204","21,112,592","7,645,155","14,395,330","6,701,410","10,284,522","17,059,892","2,234,488","3,299,064"
4557,N-methylpipecolate,Xenobiotics,Bacterial/Fungal,47101,LC/MS Pos Early,100005383,1932,144.10191,41447-17-0,11286529,,,"5,032,257","8,738,915","15,659,641","18,019,326","9,296,440","8,132,623","10,004,820","12,291,918","6,008,301","11,348,539","8,772,987","16,063,892","11,711,274","6,117,582","4,233,083","5,390,074","6,863,103","7,001,061","7,994,502","16,837,618","11,702,877","27,936,884","16,098,701","10,043,067","13,138,978","6,474,637","4,302,727","19,405,864","14,200,628","21,168,154","13,372,484","16,093,947","8,402,502","10,166,790","13,022,092","12,369,688","17,772,164","8,213,943","7,428,090","8,611,152","11,196,807","8,680,320","9,492,287"
418,N-methylproline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,37431,LC/MS Pos Early,100001956,1335,130.08626,475-11-6,557,,,"38,885,200","63,744,176","36,440,468","55,610,716","50,311,452","37,850,048","37,461,492","48,324,700","15,577,897","35,487,552","40,850,596","108,028,240","42,677,872","47,792,512","38,371,232","26,706,072","39,871,292","59,740,432","47,143,552","64,794,900","48,704,688","25,545,002","43,594,536","13,910,749","43,129,580","35,296,544","36,750,560","51,420,588","22,244,286","74,521,744","40,320,836","36,183,564","32,063,018","44,609,216","69,018,592","62,203,024","48,667,284","30,969,804","39,811,276","37,807,800","39,941,956","46,844,544","66,149,688"
2602,N-oleoyl-sphingosine (d18:1/18:1)*,Lipid,Ceramides,19385,LC/MS Pos Late,100000631,2848,564.53503,5966-28-9,5283563,,HMDB04948,"2,002,409","3,170,802","8,665,710","8,705,871","1,851,019","5,825,446","3,432,500","4,953,476","1,590,875","1,583,985","983,473","2,550,565","2,728,480","2,473,481","1,562,519","1,430,315","4,890,089","870,126","911,075","1,739,761","853,194","5,351,392","1,955,661","2,006,953","1,699,979","3,984,450","3,444,385","2,246,826","6,917,205","7,778,816","5,840,519","3,745,424","2,059,668","2,274,888","1,456,611","874,010","1,816,209","1,874,559","4,338,792","1,973,316","2,024,013","1,619,268","1,186,479"
1820,N-oleoyltaurine,Lipid,Endocannabinoid,39732,LC/MS Neg,100003119,5610,388.2527,52514-04-2,6437033,,,"136,197","209,804",,"47,689","344,768","666,130","241,952","336,871",,,,,"134,004","221,322",,"52,220",,,,,,"77,374","76,652",,"226,573",,"74,231","551,507","252,442","322,510",,,"270,364","90,051",,,,"265,996","229,636","587,788","79,949",,
1303,nonadecanoate (19:0),Lipid,Long Chain Fatty Acid,1356,LC/MS Neg,892,6068,297.2799,646-30-0,12591,C16535,HMDB00772,"1,156,899","1,244,162","2,407,131","2,479,752","1,757,438","2,745,426","2,781,274","2,022,835","1,572,614","2,241,780","1,594,916","3,252,805","2,347,183","2,060,484","3,833,822","1,647,792","2,190,203","1,060,579","2,906,144","1,582,804","1,685,566","3,196,518","6,079,540","3,552,148","3,421,874","930,256","1,262,287","2,130,001","4,217,408","3,502,533","3,555,857","4,783,653","3,857,710","1,411,062","1,599,392","2,335,169","1,477,273","4,475,248","3,692,005","3,053,513","2,568,339","2,686,185","4,535,736"
2598,N-palmitoyl-phytosphingosine (t18:0/16:0),Lipid,Ceramides,62881,LC/MS Pos Late,100019761,2632,556.52994,,10506988,,,"10,943,505","15,944,508","33,619,824","18,355,692","10,631,664","11,990,112","21,216,926","33,185,778","8,673,197","16,794,726","13,654,523","33,308,816","17,930,964","15,993,582","26,165,536","25,089,284","8,706,146","9,273,715","12,406,854","8,213,927","22,318,676","14,126,492","72,801,704","22,104,224","19,111,328","15,096,099","22,617,846","27,552,922","81,062,408","47,547,720","45,257,236","64,679,904","25,210,012","12,589,145","10,185,498","9,167,225","9,480,643","11,371,115","11,330,839","9,813,893","13,052,340","29,373,318","37,535,752"
2589,N-palmitoyl-sphinganine (d18:0/16:0),Lipid,Dihydroceramides,52604,LC/MS Pos Late,100009028,3090,540.53503,5966-29-0,5283572,,HMDB11760,"3,263,780","4,984,519","10,920,515","8,132,785","5,083,516","7,619,085","7,465,860","5,887,108","4,414,638","10,403,344","5,658,311","6,095,098","9,899,425","8,890,502","4,676,487","4,736,371","8,344,049","3,766,620","4,585,773","8,270,051","3,489,450","9,240,907","10,828,171","5,389,791","4,375,297","8,368,265","4,370,110","8,495,270","12,458,095","7,543,646","8,486,490","6,318,434","6,081,399","6,055,620","4,960,183","4,753,627","4,707,103","3,252,462","5,391,717","4,204,865","3,856,216","2,956,722","1,985,827"
2597,N-palmitoyl-sphingosine (d18:1/16:0),Lipid,Ceramides,44877,LC/MS Pos Late,1518,2893,538.51937,24696-26-2,5283564,,HMDB04949,"10,976,239","15,727,925","25,922,132","22,141,984","15,572,040","22,537,792","21,749,728","17,302,962","14,351,271","28,506,264","21,259,020","17,947,560","23,005,860","24,643,614","13,448,271","12,863,687","24,485,320","15,728,884","16,457,879","25,120,468","10,625,202","21,778,612","28,246,014","13,309,946","14,551,483","25,422,528","19,025,200","36,611,360","22,430,172","16,594,311","20,041,668","14,170,153","24,739,498","20,901,858","20,443,398","17,818,132","13,336,194","10,855,026","14,954,751","14,054,570","12,058,138","11,079,913","7,482,410"
2590,N-stearoyl-sphinganine (d18:0/18:0)*,Lipid,Dihydroceramides,1759,LC/MS Pos Late,922,3526,568.56632,2304-80-5,5283573,,,"926,265","1,094,306","1,842,109","1,687,087","643,181","1,269,597","1,215,165","904,289","632,712","555,224","326,485","668,882","1,275,440","911,788","619,271","774,333","2,073,134","664,598","638,506","969,250","253,255","1,016,138","769,592","636,268","416,424","771,843","565,747","1,142,460","1,838,865","1,574,809","887,002","934,370","939,813","865,922","622,067","456,025","511,262","948,238","1,212,180","834,923","733,755","1,000,123","530,917"
2601,N-stearoyl-sphingosine (d18:1/18:0)*,Lipid,Ceramides,54979,LC/MS Pos Late,1547,3392,566.55067,104404-17-3,5283565,,HMDB04950,"1,375,953","1,802,640","3,745,419","4,183,224","1,114,508","3,147,705","2,076,698","2,319,096","1,051,487","1,109,087","701,215","1,186,702","2,104,783","1,591,625","1,055,495","920,484","2,399,486","690,767","717,182","1,534,462","647,787","2,127,038","1,390,173","1,158,378","937,941","2,113,384","1,435,912","1,808,388","2,674,884","2,967,846","2,154,081","1,660,414","1,478,368","1,570,690","1,366,146","801,043","1,315,389","1,039,242","1,950,993","1,380,977","1,358,197","971,150","568,596"
1821,N-stearoyltaurine,Lipid,Endocannabinoid,39730,LC/MS Neg,100003240,5782,390.26835,63155-80-6,168274,,,"97,703","123,418",,"89,748","239,401","503,126","410,445","386,503",,,,,"241,748","545,252",,"61,019",,,,,"101,662","72,874","186,365","30,140","129,347",,"140,052","251,457","342,944","150,499",,,"249,115","88,219",,"40,736",,"433,214","193,833","591,466","71,247",,
1461,octadecadienedioate (C18:2-DC)*,Lipid,"Fatty Acid, Dicarboxylate",61860,LC/MS Neg,100019982,4676,309.20714,,,,,"142,769","151,842","102,169","183,556","213,165","300,222","242,915","308,405","188,824","225,593","189,740","203,996","194,368","255,047","238,592","250,987","175,280","232,080","118,880","140,419","296,019","169,405","349,801","305,666","182,510","202,019","268,743","181,252","176,747","236,499","409,052","142,769","233,645","184,393","218,960","159,429","209,186","209,336","212,975","201,381","183,661","227,926","220,793"
1458,octadecanedioate (C18-DC),Lipid,"Fatty Acid, Dicarboxylate",36754,LC/MS Neg,100001615,5043,313.23843,871-70-5,70095,,HMDB00782,"165,471","370,664","541,046","376,227","170,805","880,999","292,142","1,192,687","855,031","1,374,080","282,914","795,871","2,492,144","3,203,745","1,978,637","415,748","3,569,756","970,418","1,244,466","334,951","972,178","303,135","1,615,940","6,734,267","236,625","1,157,640","721,584","277,717","3,409,279","2,843,908","1,942,193","3,033,489","1,535,240","273,076","373,767","390,919","337,969","269,348","398,159","1,255,364","79,770","1,116,326","1,714,038"
1598,octadecanedioylcarnitine (C18-DC)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),61867,LC/MS Pos Late,100005998,1227,458.34762,123233-50-1,,,,,,,,,,"495,472","85,120","74,963","100,792","492,906","108,817",,"492,698","301,034","403,713",,"63,491",,,"396,685",,"110,738",,"90,550","188,831","239,319",,,"105,771","51,403",,"103,407",,"101,872","53,781",,,,,,,
1459,octadecenedioate (C18:1-DC)*,Lipid,"Fatty Acid, Dicarboxylate",61861,LC/MS Neg,100019978,4875,311.22279,,,,,"1,185,728","1,934,873","1,457,690","1,592,479","1,699,746","4,577,996","2,156,781","6,250,206","1,671,113","2,992,028","1,445,853","7,499,505","1,380,402","1,587,806","1,969,205","1,177,902","2,253,031","4,041,221","5,708,915","1,206,857","4,984,399","1,599,819","5,587,134","1,730,179","1,276,059","1,240,575","2,524,415","2,374,505","5,996,282","2,374,693","3,233,521","7,466,802","1,235,967","1,423,552","1,680,082","573,579","1,271,731","1,182,252","2,614,072","1,967,669","977,282","6,404,481","20,154,130"
1599,octadecenedioylcarnitine (C18:1-DC)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),61865,LC/MS Pos Late,100005996,1180,456.33197,251981-06-3,,,,,,,,,,"2,181,393","220,237","116,641","104,617","1,096,274",,"106,170","1,505,937","647,711","1,256,014",,"72,900",,,"543,501",,"234,264",,"112,621","659,182","945,207","387,066","73,560","158,383",,,"443,867","87,370","190,917","115,487","76,512","137,645","141,421","162,155","111,937",,
1296,oleate/vaccenate (18:1),Lipid,Long Chain Fatty Acid,52285,LC/MS Neg,100008930,5655,281.2486,,,,,"548,066,496","280,237,408","519,487,648","427,524,928","595,509,120","552,080,448","546,629,184","372,638,176","298,831,392","378,874,720","273,087,424","373,106,816","349,929,696","366,039,360","646,026,176","311,068,640","479,773,472","310,460,000","706,395,392","263,846,432","230,581,136","576,762,624","949,678,592","843,972,608","643,685,120","254,528,624","385,988,864","446,725,600","917,094,400","915,440,448","831,437,632","983,969,280","708,685,248","333,334,528","590,877,696","620,462,784","329,539,264","1,313,814,016","935,378,240","786,107,584","501,220,928","755,218,048","615,131,200"
1808,oleoyl ethanolamide,Lipid,Endocannabinoid,38102,LC/MS Pos Late,1137,1661,326.30536,11-58-0;111-58-0,5283454,,HMDB02088,"1,965,029","1,649,609","5,502,762","5,455,754","3,889,206","3,505,519","5,867,200","4,968,482","7,057,075","6,107,179","4,219,382","3,665,572","5,648,149","5,343,855","7,194,972","7,296,294","3,493,026","2,500,371","785,530","3,853,721","2,852,011","9,521,813","9,281,079","6,843,819","4,765,546","12,252,610","5,488,094","6,967,979","3,412,627","9,972,457","7,220,718","2,616,423","5,672,025","6,156,326","3,318,791","1,650,861","4,250,340","3,377,015","2,121,119","4,694,221","3,907,838","4,941,970","2,029,455"
1587,oleoylcarnitine (C18:1),Lipid,Fatty Acid Metabolism(Acyl Carnitine),35160,LC/MS Pos Late,100001501,1423,426.35779,38677-66-6,6441392,,HMDB05065,,"184,284","897,185","879,538","484,498","1,516,378","4,099,483","2,311,915","697,537","1,079,946","961,142","864,586","1,090,635","1,279,468","583,539","606,413","1,389,380","299,660","186,508","1,380,887","726,300","887,990","640,161","910,370","887,783","1,016,537","1,731,927","1,216,937","1,616,038","1,906,727","1,933,213","281,600","900,376","891,849","817,720","335,765","675,692","1,496,099","2,206,664","1,234,853","1,562,152","1,295,673","618,470"
1635,oleoylcholine,Lipid,Fatty Acid Metabolism (Acyl Choline),53260,LC/MS Pos Late,100009331,1449,368.35231,,,,,"258,011","192,224","213,005","173,832","274,206","73,194","126,505","63,886","204,534","173,826","120,416","145,787","133,760","201,221","102,790","117,571","155,186","222,559","157,382","94,581","76,652","212,606","65,902","173,360","87,895","226,794","143,844","105,337","109,243","196,117","135,928","97,509","147,984","182,500","262,670","240,785","209,978","235,529","244,846","166,347","189,338","208,674","106,990"
2543,oleoyl-linolenoyl-glycerol (18:1/18:3) [2]*,Lipid,Diacylglycerol,54970,LC/MS Pos Late,100010944,2819,634.54051,,,,HMDB07220,"739,332","1,635,716","550,228","514,362","573,437","510,599","1,113,723","740,420","897,020","728,762","1,039,906","1,917,285","701,588","870,490",,"1,362,299","707,556","887,054","3,995,436",,"1,159,064","474,630","170,861","479,823","666,345","1,108,159","848,387","146,766",,"3,066,365",,"2,345,407","462,509","426,164","675,215","665,168","461,190","4,137,071","5,266,390","896,003","601,107","3,591,791","4,072,898"
2540,oleoyl-linoleoyl-glycerol (18:1/18:2) [1],Lipid,Diacylglycerol,46798,LC/MS Pos Late,100002989,3115,636.55616,106292-55-1,,,HMDB07219,"387,092","496,190","322,621","157,427",,"174,594","404,856","160,504","258,042","146,254","479,423","452,513","249,190","323,848","1,137,889","714,969","341,093","330,953","1,555,339",,"336,559",,,"492,539","96,734","302,922","754,141",,"1,197,163","1,277,071","526,988","879,397","351,158","288,211","592,519","448,199","189,593","2,028,350","1,642,952","330,827","452,449","1,296,673","1,410,117"
2541,oleoyl-linoleoyl-glycerol (18:1/18:2) [2],Lipid,Diacylglycerol,46799,LC/MS Pos Late,100002990,3223,636.55616,104346-53-4,,,HMDB07219,"3,081,263","7,671,284","3,476,225","2,596,598","2,180,867","2,213,789","4,440,166","3,353,075","3,643,367","3,128,354","3,736,837","8,428,008","2,358,310","3,382,784","5,205,534","5,799,644","3,345,890","4,348,555","16,104,801","657,884","5,548,727","1,753,594","1,102,699","2,668,132","2,574,932","4,260,950","4,043,522","1,105,472","12,303,017","11,811,843","6,290,241","10,050,351","2,484,675","2,475,178","3,439,183","5,488,432","2,407,143","19,953,760","22,499,760","4,027,466","4,008,225","15,808,261","18,274,236"
391,ornithine,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1493,LC/MS Pos Early,444,2800,133.09716,3184-13-2,6262,C00077,HMDB03374,"20,126,926","33,059,194","20,832,620","18,363,302","33,023,438","7,071,201","12,030,949","15,319,627","4,112,531","7,725,881","7,996,852","28,695,400","4,507,462","9,790,327","20,379,128","12,123,491","20,169,424","29,955,474","46,401,264","28,833,682","17,338,692","9,770,061","18,632,956","21,096,838","9,046,803","8,601,258","12,815,621","14,098,311","11,559,579","15,173,315","8,718,509","15,869,435","7,472,238","12,353,230","4,259,989","4,014,724","4,765,803","3,921,842","6,010,775","7,423,122","3,955,595","13,214,958","28,990,056"
3692,orotate,Nucleotide,"Pyrimidine Metabolism, Orotate containing",1505,LC/MS Polar,445,1638.1,155.00983,50887-69-9,967,C00295,HMDB00226,"21,774,842","51,760,460","20,513,888","5,657,599","24,143,278","9,610,214","22,695,984","54,527,376","6,147,853","11,410,569","106,001,088","68,642,240","243,270,672","10,080,105","62,107,872","301,293,536","23,670,628","53,574,948","335,280,480","24,931,068","64,333,012","8,442,367","11,107,906","12,763,955","206,457,424","6,204,490","11,918,429","25,748,936","26,467,020","30,759,590","24,992,916","63,700,652","351,701,216","11,270,256","17,729,364","4,631,323","14,655,344","4,347,300","9,920,894","27,913,328","52,921,696","30,724,496","126,557,720"
3694,orotidine,Nucleotide,"Pyrimidine Metabolism, Orotate containing",35172,LC/MS Polar,100001416,2250,287.05209,314-50-1,92751,,HMDB00788,"115,488",,,,"248,386","118,268","490,332",,,"157,995","1,808,319",,"3,930,847",,"922,171","3,061,232",,"48,356",,"75,139",,"50,329",,"47,670","3,680,226",,"92,546",,,"82,914","515,083",,"7,827,638",,"176,613",,,,"43,782","939,908","2,585,453","45,272",
5024,O-sulfo-L-tyrosine,Xenobiotics,Chemical,45413,LC/MS Neg,100005384,990,260.02343,,514186,,,"434,168","170,427","90,375","63,986","325,869","61,525","256,359","50,577","22,320","32,129","424,291","100,951","843,124","22,662","290,729","488,577","65,890","193,628","90,292","92,258","74,400",,"70,881",,"552,947",,"44,473","84,513","20,428","48,910","703,750","25,835","1,300,085","21,192","77,098","25,677","33,369",,"39,601","467,788","1,199,995","48,096","50,907"
188,o-Tyrosine,Amino Acid,Tyrosine Metabolism,43392,LC/MS Pos Early,100004290,2772,182.08117,2370-61-8,91482,,HMDB06050,"400,658","317,284","323,691","292,818","452,040",,"98,697","117,894","148,158","122,737","285,915","128,469","165,007",,"149,693","134,982","248,892","335,792","388,289","258,183","112,547","149,219","99,021",,"89,063","182,164","182,076","169,266",,"94,802","166,766","116,199","178,149","144,639","177,967","136,252","103,495",,"94,283","138,400","185,327","138,077","132,035"
3826,oxalate (ethanedioate),Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,20694,LC/MS Neg,100000841,603,88.98803,144-62-7,971,C00209,HMDB02329,"4,356,921","4,893,822","3,724,838","4,223,811","2,791,461","4,195,743","2,689,495","3,416,229","2,334,711","2,746,846","2,723,609","3,825,316","2,190,894","2,943,859","2,986,775","3,273,661","3,032,034","3,023,079","2,936,106","3,645,286","2,753,508","3,480,926","2,561,032","3,282,978","3,915,405","2,594,882","3,612,697","4,248,998","2,310,596","2,658,783","2,293,355","3,549,717","3,293,414","4,549,205","2,672,491","3,091,742","2,602,379","3,299,777","3,299,633","3,397,492","3,789,028","3,477,741","3,761,721"
1288,palmitate (16:0),Lipid,Long Chain Fatty Acid,1336,LC/MS Neg,424,5618,255.23295,57-10-3,985,C00249,HMDB00220,"488,298,432","355,024,192","502,667,168","429,368,992","590,179,392","414,579,264","550,820,992","332,284,992","394,073,312","403,201,440","358,096,064","442,643,168","474,929,536","374,566,272","567,276,480","309,689,056","442,159,648","299,905,472","710,146,752","320,031,104","314,568,608","491,438,592","795,296,192","753,033,664","643,785,856","306,211,872","325,352,128","323,295,552","771,955,584","641,386,048","729,973,056","798,864,640","611,216,704","319,503,936","529,121,088","658,746,816","359,181,600","1,211,963,264","741,890,688","691,736,256","530,938,368","707,820,928","607,851,072"
1289,palmitoleate (16:1n7),Lipid,Long Chain Fatty Acid,33447,LC/MS Neg,452,5475,253.2173,373-49-9,445638,C08362,HMDB03229,"22,728,150","16,108,018","20,633,148","21,129,122","22,080,956","27,300,772","27,456,370","32,715,300","21,867,828","22,244,360","16,492,729","26,170,336","18,417,864","20,763,328","25,599,828","25,157,998","20,723,656","19,292,864","29,074,972","16,849,436","23,638,556","23,546,036","31,603,552","27,095,932","23,687,264","20,864,148","24,979,276","29,573,200","36,558,336","30,725,144","34,836,664","42,679,152","22,857,348","21,208,552","27,934,796","22,126,528","21,474,638","30,297,068","31,339,554","22,995,072","19,420,932","28,874,426","32,089,604"
1834,palmitoleoyl ethanolamide*,Lipid,Endocannabinoid,57541,LC/MS Pos Late,100015862,1546,298.27406,,9835868,,HMDB13648,,,"29,233","46,752","40,615","33,507","101,663",,"47,469","202,316","96,287",,"66,583","109,965","101,836","98,476","60,710",,,,"78,301","65,291","122,038",,,"95,785",,"69,842",,,,,,"41,428","41,723",,,"61,229","37,807",,"29,924","61,847",
1582,palmitoleoylcarnitine (C16:1)*,Lipid,Fatty Acid Metabolism(Acyl Carnitine),53223,LC/MS Pos Late,100009406,1357,398.32649,,71464547,,,,"125,497","380,808","356,690","191,766","309,996","1,677,889","519,324","146,534","319,839","439,646","93,994","215,999","533,736","301,990","303,192","144,411",,,"250,020","170,720","95,853","136,670","153,187","218,802","416,884","533,616","169,390","589,542","490,514","1,335,040",,"197,058","93,753","189,519",,"226,476","270,672","496,600","207,689","312,922","151,164",
2674,palmitoyl dihydrosphingomyelin (d18:0/16:0)*,Lipid,Dihydrosphingomyelins,52434,LC/MS Pos Late,100008954,2290,705.5905,,9939965,,,"877,386","1,415,656","3,204,669","2,653,374","1,801,175","1,657,671","1,375,948","1,250,371","1,389,490","2,134,562","1,358,362","1,616,230","2,120,010","2,312,239","1,457,594","1,178,564","2,269,265","716,639","764,830","2,122,957","648,335","3,018,913","2,144,588","1,539,341","961,954","2,310,814","1,150,182","3,024,410","1,665,491","2,166,714","1,328,609","1,195,058","1,691,239","2,575,835","1,504,857","1,208,867","1,399,906","883,034","1,740,327","1,140,375","1,395,426","618,634","492,320"
1811,palmitoyl ethanolamide,Lipid,Endocannabinoid,38165,LC/MS Pos Late,1489,1643,300.28971,544-31-0,4671,C16512,HMDB02100,"1,684,058","1,429,568","3,387,295","3,822,348","3,004,582","2,732,870","5,239,625","3,145,448","3,656,178","5,917,266","3,304,532","1,893,514","3,292,508","4,260,572","4,219,699","4,019,724","4,287,866","1,936,825","1,705,708","2,621,386","3,285,057","4,925,864","4,893,990","2,965,682","3,042,637","5,089,164","2,647,139","3,857,071","2,258,012","4,040,554","3,159,633","1,389,667","2,958,789","3,720,678","2,392,739","1,595,319","2,651,122","3,079,073","2,752,208","3,192,239","2,612,708","3,780,429","1,962,129"
2678,palmitoyl sphingomyelin (d18:1/16:0),Lipid,Sphingomyelins,37506,LC/MS Pos Late,100002107,2168,703.57485,6254-89-3,9939941,,,"3,501,674","5,388,900","8,325,135","8,071,352","5,596,993","5,445,278","5,080,590","4,171,147","4,282,880","6,477,018","5,042,760","5,945,806","5,765,849","6,760,987","4,608,020","3,412,825","9,091,087","3,726,247","3,881,578","6,932,423","2,373,040","7,507,710","6,153,356","4,250,382","4,103,681","7,671,626","5,338,326","12,260,055","4,605,184","5,538,247","3,908,681","3,442,419","6,825,045","10,077,197","6,414,803","5,328,270","4,375,103","4,123,803","6,917,311","4,520,771","4,822,686","3,239,831","2,326,245"
1581,palmitoylcarnitine (C16),Lipid,Fatty Acid Metabolism(Acyl Carnitine),44681,LC/MS Pos Late,100000776,1425,400.34214,6865-14-1,461,C02990,HMDB00222,"145,130","252,855","1,293,828","1,105,171","730,502","2,192,852","5,170,534","1,960,960","1,016,647","1,212,752","1,329,814","959,936","1,749,896","1,929,402","697,712","967,104","2,170,889","497,448","325,655","1,458,554","893,956","949,215","732,466","1,393,322","1,282,885","1,000,212","2,126,606","1,131,128","1,643,982","1,794,271","2,633,719","382,507","1,047,837","946,505","1,324,911","621,382","975,256","2,145,276","2,787,585","1,656,342","1,667,195","1,877,860","1,052,674"
1634,palmitoylcholine,Lipid,Fatty Acid Metabolism (Acyl Choline),52944,LC/MS Pos Late,100009233,1482,342.33666,,151731,,,"215,744","132,015","191,339","137,758","142,425",,"140,411",,"137,977","106,683","75,122","87,045","96,546","64,506",,"80,933","121,416","169,470","115,875","126,545","57,373","103,466","58,578","148,606","52,713","158,550","116,797","78,958","64,296","140,897","124,450","58,982","116,063","121,431","182,104",,"113,080","108,815","116,834","101,068","128,443","105,864","90,600"
2522,palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*,Lipid,Diacylglycerol,52634,LC/MS Pos Late,100009055,3197,610.54051,,,,HMDB07103,"469,971","1,271,583","408,596","420,153","338,449","437,466","1,154,095","599,908","751,935","703,630","1,027,289","1,230,434","477,236","815,804","1,427,637","1,420,472","513,041","955,150","2,161,936",,"1,399,831","393,379","191,645","734,356","605,722","731,845","1,047,552","182,584","2,532,619","2,446,203","1,449,204","2,120,231","465,585","522,707","663,111","1,152,648","479,258","4,462,203","5,164,799","1,006,405","901,959","2,845,142","4,106,803"
3812,pantetheine,Cofactors and Vitamins,Pantothenate and CoA Metabolism,57555,LC/MS Pos Early,100001495,2056,279.13731,496-65-1,439322,C00831,,"185,054","289,136","84,006","112,775","97,004","160,004","106,649","243,349",,"202,363","156,826","459,737","31,364","104,377","76,682","74,601","131,190","1,034,286","749,467","146,626","347,795","145,629","232,647","135,063","89,373","67,283","178,794","105,949","91,730","194,376","193,154","276,109","68,411","136,439","219,491","147,167","119,694","160,102","143,177","106,939",,"384,768","1,507,155"
3811,pantethine,Cofactors and Vitamins,Pantothenate and CoA Metabolism,39791,LC/MS Neg,100002991,3590,553.23713,16816-67-4,452306,C12661,HMDB03828,"104,943","86,896",,,"108,958",,"53,595",,,"39,165","86,477","15,026","20,753","52,943","121,061","103,661",,"1,382,616","332,988","56,134","50,527","48,842","113,428","88,744","32,182","17,682","45,856","22,601",,,"77,252",,"59,654",,"230,009","100,340",,"34,950","20,915","19,260","38,936","141,514","473,043"
3809,pantoate,Cofactors and Vitamins,Pantothenate and CoA Metabolism,63061,LC/MS Neg,100002613,1143,147.06628,470-29-1,439251,C00522,,"172,757",,"181,674","99,878","224,265",,"632,441","455,940","98,537","1,549,144","3,825,095","584,600","824,778","576,814","1,004,265","1,628,978","105,889","83,642","311,816",,"295,471","122,230","203,929",,"899,857","215,193","676,937","107,817","161,163","195,307","2,347,952","630,414","1,648,525","751,518","144,801",,"195,428","80,110","114,827","453,324","941,375","165,946","603,960"
3810,pantothenate,Cofactors and Vitamins,Pantothenate and CoA Metabolism,1508,LC/MS Pos Early,1024,1667,220.11795,137-08-6,6613,C00864,HMDB00210,"30,158,652","52,312,864","38,303,712","39,705,224","39,862,288","52,826,624","66,291,208","133,373,400","26,086,828","53,338,088","77,763,392","119,005,776","130,885,416","36,646,104","58,905,032","103,589,800","41,264,472","72,714,696","87,653,864","35,067,744","68,098,992","38,213,256","63,610,648","24,979,096","94,134,800","28,405,840","38,061,528","94,310,040","28,090,940","35,296,436","52,808,976","56,638,528","179,303,584","38,663,680","30,508,484","28,319,976","43,246,992","34,839,664","45,062,980","72,279,760","106,191,368","74,700,272","162,365,696"
197,p-cresol glucuronide*,Amino Acid,Tyrosine Metabolism,48841,LC/MS Neg,100006191,2420,283.08232,17680-99-8,154035,,HMDB11686,,,,,,,,,,,"57,266",,"1,451,617",,"72,465","126,749",,,,,,,,,"735,141",,,,,,,,"394,230",,,,,,,"48,180","54,657",,
3991,p-cresol sulfate,Xenobiotics,Benzoate Metabolism,36103,LC/MS Neg,100001315,2890,187.00705,3233-57-7,4615423,,HMDB11635,"34,013",,,,"96,025","24,961","48,934",,,,"214,502","68,835","5,931,930","40,481","255,323","473,182","25,819",,,,,"17,517","61,702","18,562","4,787,141",,"12,891","25,120",,,"53,694",,"1,514,092",,"22,562","13,944",,,,"249,839","711,079",,"23,719"
1287,pentadecanoate (15:0),Lipid,Long Chain Fatty Acid,1361,LC/MS Neg,980,5521,241.2173,1002-84-2;10002-84-2,13849,C16537,HMDB00826,"16,177,066","14,786,361","19,824,444","19,452,040","17,702,646","34,911,560","35,075,492","34,483,896","13,536,667","24,625,862","15,467,414","30,950,104","22,612,928","16,073,001","28,724,312","18,288,888","14,317,588","10,816,610","25,742,752","12,084,531","32,007,960","26,542,394","75,106,936","36,541,760","41,853,728","10,356,067","13,847,390","27,425,876","61,547,188","33,108,658","52,419,628","73,139,096","22,482,000","14,921,995","21,554,152","25,927,390","16,610,055","38,166,968","32,123,342","32,375,946","24,994,094","36,817,860","70,488,768"
136,phenethylamine,Amino Acid,Phenylalanine Metabolism,12142,LC/MS Pos Early,1207,3065,122.09643,64-04-0,1001,C05332,HMDB02017,"284,811","413,327","436,148","365,868","310,812","354,164","297,117","592,380","105,917","325,341","310,115","1,576,347","445,078","208,487","296,855","249,920","433,901","331,761","1,274,937","324,677","386,244","191,874","134,958","369,736","249,687","245,711","588,807","192,636","199,056","199,939","388,955","575,955","533,072","371,275","246,857","189,535",,,"136,385","212,984","602,917","593,185","2,058,511"
163,phenol glucuronide,Amino Acid,Tyrosine Metabolism,52747,LC/MS Neg,100006679,1800,269.06667,17685-05-1,87235,,HMDB60014,,,,,"30,354",,"41,957",,,,"1,501,280",,"5,546,574",,"1,636,528","4,138,363",,,,,,"13,491",,"21,379","5,739,398",,"21,463",,"44,458",,"47,233","63,170","14,013,954",,"35,903",,,,,"435,239","533,137",,
162,phenol sulfate,Amino Acid,Tyrosine Metabolism,32553,LC/MS Neg,100001510,2156,172.9914,937-34-8,74426,C02180,HMDB60015,"3,056,116","297,685","157,909","245,204","14,331,441","148,227","4,034,132","287,809","110,085","41,563","30,065,868","145,421","61,386,456","211,780","32,217,150","61,120,576","451,666","113,811","181,270","230,260","95,154","140,469","216,341","110,413","103,218,480","71,028","289,042","195,520","74,887","175,972","5,787,230","123,904","151,658,656","80,127","2,695,696","411,277","150,095","86,303","312,058","13,031,846","21,281,948","73,311","71,753"
137,phenylacetate,Amino Acid,Phenylalanine Metabolism,57745,LC/MS Neg,100000011,2150,91.05535,103-82-2,999,C07086,HMDB00209,"662,595","995,799","494,901","414,775","894,013","616,780","266,951","785,569","162,706","282,941","279,607","1,169,336","390,901","341,009","526,091","329,084","428,497","1,489,010","1,852,835","1,115,296","811,932","667,806","879,956","404,431","392,085","357,195","749,382","1,222,064","662,425","465,529","430,942","938,155","634,826","701,436","486,600","152,459","457,675","74,723","289,003","189,347","576,042","499,188","1,067,387"
992,phenylacetylglycine,Peptide,Acetylated Peptides,33945,LC/MS Neg,100001275,2375,192.06661,500-98-1,68144,C05598,HMDB00821,"6,561,289","272,057","760,105","46,888","13,818,289","2,090,987","6,897,509","200,266",,"86,381","19,004,868","31,147","87,650,264","246,772","25,848,296","62,325,912","187,884","45,292","89,945","46,663","24,749","242,592","294,151","64,739","59,739,208","85,137","176,176","52,272","38,980","152,132","14,237,908","38,491","129,504,928","78,401","1,992,729","123,802","31,886","62,560","129,142","17,524,808","36,721,136","27,133","24,840"
999,phenylacetyltaurine,Peptide,Acetylated Peptides,63154,LC/MS Neg,100008932,2494,242.04925,33953-90-1,2179693,,,"175,347","248,253",,,"246,589","422,608","154,086","119,024",,,"270,666",,"1,368,691","572,552","264,351","562,743",,,,"202,551",,,,,"682,562",,,"106,681",,"22,531","144,539",,"1,558,468","17,287","100,102","30,618",,,,"267,010","635,369",,
127,phenylalanine,Amino Acid,Phenylalanine Metabolism,64,LC/MS Pos Early,460,2878,166.08626,63-91-2,6140,C00079,HMDB00159,"565,377,472","681,378,560","650,752,832","562,613,056","759,102,016","161,441,120","221,400,416","225,435,968","261,364,528","249,815,712","255,218,672","394,459,424","260,146,160","147,280,160","227,471,840","204,783,152","484,655,552","948,816,512","648,911,424","606,371,584","318,745,696","234,734,368","364,921,920","135,536,688","135,393,744","347,548,032","268,157,712","258,431,968","197,882,784","191,441,104","250,646,096","218,490,960","259,466,080","295,814,080","322,374,784","199,748,448","301,066,688","116,901,256","192,605,440","182,149,440","317,890,208","250,661,152","350,494,272"
794,phenylalanylalanine,Peptide,Dipeptide,41374,LC/MS Pos Early,100003589,2909,237.12337,3918-87-4,5488196,,,"221,503","359,210","393,651","325,971","421,904","127,013","120,028","133,709","182,779","98,899","178,066","225,274","184,293","129,704","345,037","256,307","318,661","1,222,202","1,113,614","412,475",,"151,369","164,833","272,177","121,920","440,487","318,796","174,988","106,218","162,284","171,152","102,153","194,660","273,966","272,851","160,924","198,030","95,760","139,057","161,396","158,704","145,337","235,117"
798,phenylalanylglycine,Peptide,Dipeptide,41370,LC/MS Pos Early,100003588,2898,223.10772,721-90-4,98207,,HMDB28995,"993,932","1,803,267","1,973,358","1,379,432","1,639,230","400,387","277,695","286,169","361,472","192,073","296,106","912,721","436,344","310,806","735,149","605,640","1,096,871","3,463,065","4,190,071","1,189,451","402,058","378,415","797,204","499,266","340,430","944,513","650,196","687,071","363,115","356,917","483,454","343,232","569,338","720,709","637,400","327,886","508,177","243,429","314,282","400,531","482,254","343,080","677,392"
133,phenyllactate (PLA),Amino Acid,Phenylalanine Metabolism,22130,LC/MS Neg,100000774,2208,165.05571,828-01-3,3848,C05607,HMDB00779,"1,420,520","1,578,520","948,999","387,920","3,324,732","624,775","2,497,377","1,554,589","2,832,568","1,317,940","2,465,831","1,693,010","3,352,810","4,492,752","6,616,554","7,776,389","6,292,084","3,142,271","6,422,258","6,244,198","1,277,774","860,486","526,548","1,445,012","4,210,476","5,065,737","1,918,245","865,699","826,097","1,582,028","1,551,016","853,504","6,713,710","3,166,420","1,558,265","2,200,664","2,948,126","510,974","1,164,322","2,828,544","2,069,534","3,179,155","3,127,003"
3999,phenylpropionylglycine,Xenobiotics,Benzoate Metabolism,35434,LC/MS Neg,100001591,2945,206.08226,56613-60-6,152323,,HMDB00860,"211,903",,,,"681,334","43,836","331,852",,,,"3,213,423",,"5,903,271",,"1,074,607","4,480,313",,,,,,,,,"5,115,907",,,,,,"63,428",,"13,500,642",,"311,998",,,,,"1,350,314","2,302,664",,
132,phenylpyruvate,Amino Acid,Phenylalanine Metabolism,566,LC/MS Neg,241,2515,163.04007,156-06-9,997,C00166,HMDB00205,"836,454","1,293,785","391,899","637,094","856,130","392,107","329,471","736,526","310,462","302,257","733,456","1,015,640","2,565,323","251,959","288,395","1,260,812","819,527","2,015,661","1,207,399","698,360","565,069","416,286","768,128","189,926","946,729","277,746","191,207","229,603","850,905","438,341","876,933","1,255,082","2,619,243","201,885","487,599","213,052","250,932","127,545","265,663","566,422","815,517","587,528","1,714,440"
4318,pheophorbide A,Xenobiotics,Food Component/Plant,35879,LC/MS Pos Late,100001689,1562,593.27585,15664-29-6,5323510,C18021,,"7,571,537","9,188,266","14,687,162","13,844,392","16,475,144","6,403,831","18,606,744","10,771,119","15,515,791","11,782,051","22,574,282","5,421,344","16,510,462","16,175,705","17,706,848","18,362,344","8,451,861","13,887,020","9,257,048","11,094,736","9,856,232","8,484,181","5,838,224","7,988,769","7,211,688","17,329,690","11,961,774","7,587,938","4,105,897","7,863,840","12,131,244","2,689,185","14,961,989","10,300,335","21,777,208","14,172,210","19,888,990","11,527,475","8,215,850","12,211,713","14,725,410","9,545,517","3,209,673"
4319,pheophytin A,Xenobiotics,Food Component/Plant,61857,LC/MS Pos Late,100001827,3176,871.5732,603-17-8,,C05797,,"64,301,420","75,892,640","75,182,424","69,267,600","66,626,076","58,679,316","55,332,228","55,895,496","61,572,772","56,003,928","66,342,632","60,590,812","53,778,716","56,036,608","55,103,108","51,252,724","62,139,496","57,467,076","46,489,632","53,212,936","46,587,880","51,412,860","49,259,904","56,676,764","53,670,740","52,404,688","46,912,072","41,206,256","50,696,336","52,070,504","59,526,640","45,585,264","60,542,524","56,425,748","60,152,840","62,020,268","48,367,132","55,123,564","46,615,528","55,318,860","52,028,992","54,552,684","41,704,828"
1253,phosphate,Energy,Oxidative Phosphorylation,42109,LC/MS Pos Early,461,576,98.98418,7664-38-2,1061,C00009,HMDB01429,"58,887,184","59,370,704","56,837,920","27,078,588","28,916,572","9,283,093","8,401,638","19,215,578","17,430,458","18,009,792","5,080,496","99,883,264","7,511,334","2,976,378","1,175,501","3,217,423","38,007,592","9,028,711","85,326,632","33,563,308","24,306,120","5,431,661","4,063,964","1,133,786","4,653,511","14,449,003","1,956,671","2,807,836","28,090,246","17,394,348","5,012,928","61,224,848","10,119,838","2,487,449","16,720,486","8,870,586","7,671,570","7,981,522","25,520,220","4,995,874","9,706,066","47,340,144","144,375,920"
1873,choline phosphate,Lipid,Phospholipid Metabolism,34396,LC/MS Pos Early,267,700,184.07332,72556-74-2,1014,C00588,HMDB01565,"3,292,944","3,284,926","5,491,990","3,367,658","7,400,701","1,550,287","3,034,019","1,196,831","2,877,869","2,708,160","1,270,462","6,590,379","1,204,388","2,576,624","698,341","1,209,238","3,678,645","6,365,912","1,872,824","3,615,016","940,920","2,284,476","190,535","1,453,632","956,818","6,152,804","2,492,990","3,608,342","2,473,423","4,217,837","4,348,225","402,924","1,900,223","2,418,847","3,189,992","3,258,029","2,843,237","4,664,225","11,748,764","1,928,630","1,888,508","4,098,973","878,175"
4317,p-hydroxybenzyl-glucosinolate,Xenobiotics,Food Component/Plant,41391,LC/MS Neg,100003900,1418,424.03776,20196-67-2,,,,,,,,,,"151,346",,,,"1,913,214",,"3,467,602",,"512,279","2,130,658",,,,,,,,,"1,567,308",,,,,,"613,502",,"3,748,259",,,,,,,"1,095,995","2,517,034",,
2586,phytosphingosine,Lipid,Sphingolipid Synthesis,1510,LC/MS Pos Late,469,1367,318.30027,554-62-1,122121,C12144,HMDB04610,"7,801,787","13,235,256","23,127,292","25,553,564","6,126,366","12,997,326","14,269,634","15,418,232","4,477,325","5,556,174","5,562,669","5,066,329","17,798,976","14,070,999","3,515,898","5,340,741","18,283,440","5,234,665","3,416,252","6,555,310","8,340,317","6,627,290","5,762,412","2,978,787","6,480,193","7,686,497","7,882,416","4,743,106","7,475,091","14,630,414","12,194,588","3,492,755","11,874,979","5,900,882","3,787,082","5,758,112","9,230,842","7,114,409","8,672,005","10,828,242","12,271,787","4,803,559","3,019,792"
243,picolinate,Amino Acid,Tryptophan Metabolism,1512,LC/MS Pos Early,1022,910,124.03931,98-98-6,1018,C10164,HMDB02243,"1,333,347","1,202,005","508,644","754,284","1,746,134","1,285,217","1,352,303","1,401,945","929,658","857,053","2,076,286","1,618,982","1,765,790","1,570,699","2,320,554","2,154,044","821,885","2,469,745","1,331,222","1,086,903","1,371,214","1,601,002","1,086,678","1,732,559","2,194,523","977,388","1,578,128","1,473,634","540,571","1,080,777","1,103,445","949,174","2,542,233","1,686,603","1,178,848","1,151,312","1,234,415","1,034,821","1,003,120","1,118,302","2,019,700","1,183,297","1,325,093"
1561,picolinoylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),63057,LC/MS Pos Early,100021198,1945,181.06077,5616-29-5,11788622,,HMDB59766,"315,604",,"37,058",,"913,623","241,860","963,958",,,,"4,506,216",,"6,311,584",,"2,690,927","6,759,026",,,,,,,"34,155",,"4,382,905",,"30,800",,,,"1,779,591",,"12,041,808",,"349,646",,,,,"2,408,227","6,763,769",,
1437,pimelate (C7-DC),Lipid,"Fatty Acid, Dicarboxylate",15704,LC/MS Polar,100000101,2745,159.06628,111-16-0,385,C02656,HMDB00857,"1,142,579","928,101","680,693","918,844","1,540,473","889,537","1,484,856","978,014","879,558","1,129,157","3,433,763","2,220,403","3,280,121","1,122,697","1,680,652","3,728,273","647,548","861,980","838,325","593,316","1,542,428","1,350,909","1,143,699","1,120,058","2,604,146","859,793","845,375","751,488","602,673","765,363","1,674,006","1,265,085","14,037,623","880,455","1,012,671","915,714","979,093","739,927","826,310","2,976,251","3,475,831","1,285,720","1,740,945"
119,pipecolate,Amino Acid,Lysine Metabolism,1444,LC/MS Pos Early,1025,2200,130.08626,4043-87-2,849,C00408,HMDB00070,"12,796,867","12,663,213","5,890,543","6,725,904","20,166,676","7,546,268","14,970,007","18,059,864","3,412,252","7,376,406","43,610,944","29,341,268","72,904,632","7,836,634","25,504,446","58,452,100","5,907,233","18,499,720","16,701,594","8,115,029","14,391,925","5,404,765","16,802,694","5,446,315","67,364,848","4,516,320","6,840,671","23,283,322","9,522,888","14,088,782","28,673,754","20,462,564","141,751,968","7,551,135","13,112,039","8,770,892","6,527,502","8,067,153","11,884,525","31,704,576","73,281,584","15,107,441","35,984,580"
399,proline,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1898,LC/MS Pos Early,480,1603,116.07061,147-85-3,145742,C00148,HMDB00162,"714,501,312","785,827,520","689,492,032","596,209,280","883,501,376","380,086,368","434,339,520","462,127,616","332,011,232","386,708,448","448,497,792","512,869,568","444,018,176","333,131,136","396,826,912","369,560,992","597,537,408","1,142,665,472","726,873,024","834,194,048","432,808,064","375,739,040","562,103,872","330,808,768","325,618,592","429,526,688","538,129,536","404,866,144","355,647,808","376,872,160","408,323,456","362,919,424","338,185,952","502,109,088","473,561,568","295,058,912","373,477,056","224,487,584","292,637,248","352,424,960","336,430,720","312,375,552","392,228,768"
818,prolylglycine,Peptide,Dipeptide,40703,LC/MS Pos Early,100003674,2136,173.09207,2578-57-6,6426709,,HMDB11178,"3,471,130","3,253,226","2,005,814","1,960,696","3,742,196","383,077","638,724","173,501",,,"769,978","110,739","700,942","331,152","957,979","987,939","1,681,680","1,975,900","442,172","2,789,203","604,498","267,486","246,726","456,610","967,106","852,454","626,770","207,814","225,396","537,126","373,773","151,623","1,274,384","943,526","660,185","583,781","513,118","228,093","290,189","505,586","907,125","83,425",
1530,propionylglycine,Lipid,Fatty Acid Metabolism (also BCAA Metabolism),31932,LC/MS Polar,100001150,1502.5,130.05096,21709-90-0,98681,,HMDB00783,"781,946","361,442",,"158,531","2,066,638","260,608","1,260,455","501,677",,"371,280","5,335,992","607,842","6,978,013","475,579","1,407,499","7,719,207","227,211","474,736","272,361","383,258","424,095","425,457","1,045,442","463,888","9,139,363","269,065","261,449","973,795","117,869","546,425","809,131","269,538","20,263,580","202,012","415,528","89,619","176,985",,"172,021","3,122,427","6,618,669","252,109","601,972"
3872,protoporphyrin IX,Cofactors and Vitamins,Hemoglobin and Porphyrin Metabolism,39321,LC/MS Pos Late,100000292,1417,563.26529,553-12-8;50865-10-5,4971,C02191,HMDB00241,"2,434,554","1,324,389","663,524","446,293","453,948","434,144","385,873","736,203","490,315","456,645","1,283,323","2,379,407","582,911","297,479","387,464","387,546","726,899","1,559,853","1,012,071","1,384,204","525,905","304,812","278,806","624,832","487,683","379,333","351,234","304,539","289,008","155,827","140,421","347,726","681,123","299,293","825,866","482,568","287,241","253,266","379,297","244,647","485,391","399,576","833,754"
3706,pseudouridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",33442,LC/MS Neg,821,1100,243.06226,1445-07-4,15047,C02067,HMDB00767,"2,057,036","3,073,727","2,476,425","1,301,187","3,353,475","1,997,223","2,745,618","7,108,669","812,050","2,386,043","6,849,557","24,665,794","10,076,970","994,422","5,663,629","8,562,195","1,228,538","4,616,998","14,388,069","1,470,640","5,332,507","1,673,665","3,718,174","1,215,754","10,035,824","601,230","1,493,403","4,396,872","8,826,027","5,702,992","5,377,509","10,813,477","20,866,194","938,906","2,399,854","1,717,355","1,140,952","1,931,311","3,336,327","4,526,258","12,568,502","10,159,096","28,806,300"
3862,pterin,Cofactors and Vitamins,Pterin Metabolism,43023,LC/MS Neg,100004216,1370,162.04213,22363-60-4,73000,C00715,HMDB00802,"20,123","51,002","36,127","22,329","45,337","46,680","61,591","109,663","23,450","67,300","27,840","84,049","40,726","25,589","47,161","36,358","26,147","79,384","282,707","35,547","172,820","18,908","119,723","33,369","43,630",,,"37,271","132,102","47,681","100,371","230,687","61,656","18,283","25,000",,,"29,582","43,073","24,800","39,581","123,789","319,268"
435,putrescine,Amino Acid,Polyamine Metabolism,1408,LC/MS Pos Early,49,3027,89.10733,110-60-1,1045,C00134,HMDB01414,"280,040","352,580","252,570","148,709","236,948","220,663","656,094",,,"387,630","1,422,948","212,823","1,144,158","2,991,530","456,945","653,271","1,120,307","265,582","171,328","233,931",,"432,489","184,873",,"2,262,033","2,529,861","687,379","143,154","124,373","198,227","116,363","114,411","4,285,693","950,890",,"556,032","125,950",,"268,721","465,293","304,739","191,601","229,278"
3913,pyridoxal,Cofactors and Vitamins,Vitamin B6 Metabolism,1651,LC/MS Pos Early,491,2343,168.06552,65-22-5,1050,C00250,HMDB01545,"5,202,578","5,425,522","3,279,897","3,068,380","3,951,343","5,305,380","5,123,174","7,017,392","2,907,065","4,660,187","9,631,337","7,899,070","8,767,001","7,044,284","5,433,546","9,320,498","3,306,921","5,519,799","4,443,789","4,570,340","5,718,596","5,325,333","5,678,617","4,845,252","10,266,390","3,258,649","4,032,470","8,745,839","2,983,462","4,309,383","4,906,936","3,943,566","12,931,024","4,115,416","2,969,715","3,564,707","3,238,152","3,942,306","5,376,375","5,012,133","10,387,899","4,088,024","4,981,314"
3910,pyridoxamine,Cofactors and Vitamins,Vitamin B6 Metabolism,2150,LC/MS Pos Early,568,2975,169.09716,58052-48-5,1052,C00534,HMDB01431,"4,535,000","7,125,491","4,697,495","5,433,580","4,884,654","8,849,250","8,289,015","17,464,360","1,715,656","5,019,211","4,119,930","9,685,804","4,418,885","6,959,043","4,042,960","2,622,951","5,000,173","14,789,797","14,572,173","6,484,501","18,833,152","8,937,411","15,421,882","9,437,516","3,470,174","2,811,515","6,057,564","9,949,738","8,511,868","5,374,566","8,173,834","19,385,004","4,169,454","9,140,036","5,436,037","4,380,264","7,085,353","7,305,038","4,216,324","5,615,336","7,035,136","6,652,719","12,882,354"
3914,pyridoxate,Cofactors and Vitamins,Vitamin B6 Metabolism,31555,LC/MS Neg,100001121,2185,182.04588,82-82-6,6723,C00847,HMDB00017,"18,386,868","20,706,902","9,750,951","13,176,765","20,663,562","25,322,004","18,187,904","24,458,664","14,496,383","17,623,912","36,470,144","32,497,000","22,682,220","28,243,162","32,695,968","26,958,372","12,974,789","22,637,888","13,802,670","22,802,416","23,240,348","25,966,172","22,148,228","29,941,840","29,783,992","15,238,317","24,212,502","29,164,970","7,800,602","17,586,488","18,793,484","13,585,496","31,774,402","21,750,188","22,076,672","21,328,474","16,908,126","13,539,549","16,609,282","19,588,080","24,214,084","21,840,488","24,080,688"
3908,pyridoxine (Vitamin B6),Cofactors and Vitamins,Vitamin B6 Metabolism,608,LC/MS Neg,936,1657,168.06661,58-56-0,1054,C00314,HMDB02075,"118,953","103,416","67,695","68,719","110,807","65,409","110,356","65,434","88,812","92,706","179,472","72,906","200,389","160,744","215,394","132,856","67,013","84,412","50,755","97,908","99,814","164,601","113,017","178,957","209,841","123,505","153,214","159,834",,"72,263","87,217","50,694","378,089","94,336","167,041","141,041","130,326","66,743","100,085","83,183","224,532","94,562","73,920"
52,pyroglutamine*,Amino Acid,Glutamate Metabolism,46225,LC/MS Pos Early,100001540,1900,129.06586,2353-44-8,134508,,,"2,265,566","2,567,308","815,774","1,491,570","3,222,552","909,892","2,084,806","568,532","312,224","446,569","6,284,053","873,283","10,823,166","648,368","3,911,179","8,914,558","1,367,044","767,242","373,390","785,333","639,237","419,475","592,529","332,897","9,467,160","377,434","481,444","591,114","638,954","7,231,627","3,737,871","577,697","18,257,384","607,509","1,087,759","1,070,662","403,021","388,354","404,367","4,977,245","9,155,341","453,243","706,867"
4437,pyrraline,Xenobiotics,Food Component/Plant,48428,LC/MS Pos Early,100001767,2750,255.13394,74509-14-1,122228,,HMDB33143,"133,242",,"68,641",,"91,578","121,972","119,575","175,174","84,033","126,850","136,303","151,655","158,082","101,436","151,644","123,571",,"92,923","87,732","93,507","78,042","183,272","75,262","136,300","157,283","112,873","92,101","199,846","94,500","186,285","128,899","118,281","121,756","149,801","154,907","104,285","126,387","115,839","109,762","95,052","219,714","102,174","146,833"
1039,pyruvate,Carbohydrate,"Glycolysis, Gluconeogenesis, and Pyruvate Metabolism",48990,LC/MS Polar,823,1083,87.00877,127-17-3,1060,C00022,HMDB00243,"10,642,449","11,270,297","5,082,989","5,478,043","9,148,605","5,710,167","4,706,674","3,830,056","9,372,659","4,298,792","11,041,577","2,773,920","30,479,824","5,200,527","5,996,824","16,229,166","22,397,300","14,113,471","10,768,025","10,365,035","3,968,720","4,326,544","8,299,604","4,428,991","14,397,068","4,323,094","5,932,171","6,785,436","9,034,865","5,295,172","9,685,418","7,119,483","30,773,044","5,002,733","6,837,006","4,221,686","5,399,472","3,278,224","4,341,792","8,841,780","9,571,021","6,053,397","7,238,820"
4358,quinate,Xenobiotics,Food Component/Plant,18335,LC/MS Polar,100000442,2432.9,191.05611,77-95-2,6508,C00296,HMDB03072,"1,508,051","1,564,996","824,022","851,910","2,026,238","2,147,533","3,042,009","1,513,117","780,207","1,200,005","7,338,394","2,035,847","19,046,262","2,313,456","6,596,638","27,891,318","904,218","1,372,003","1,534,675","1,483,541","1,639,773","1,948,029","1,548,603","1,764,417","15,734,137","787,831","1,322,960","2,537,340","866,566","2,598,101","1,180,679","1,197,566","34,112,252","2,128,637","2,154,062","1,507,363","1,025,151","1,305,761","1,804,612","7,077,970","14,253,792","1,455,126","2,368,408"
3778,quinolinate,Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,1899,LC/MS Polar,182,3000,166.01458,89-00-9,1066,C03722,HMDB00232,"1,274,901","2,013,946","1,381,890","2,400,218","1,710,023","6,305,064","4,813,357","7,724,307","2,225,819","2,001,557","10,030,591","5,342,364","5,193,140","4,285,035","4,477,981","5,088,531","982,027","2,333,609","2,294,385","3,318,283","10,788,292","2,509,304","2,481,706","3,830,721","5,459,128","3,260,006","3,076,619","2,857,673","2,032,720","3,727,454","2,604,941","3,011,431","5,303,404","1,728,061","1,642,204","1,794,248","1,825,741","1,627,565","2,230,789","2,203,376","3,838,600","2,073,309","2,491,255"
3894,retinol (Vitamin A),Cofactors and Vitamins,Vitamin A Metabolism,1806,LC/MS Pos Late,498,1636,269.22639,68-26-8,445354,C00473,HMDB00305,"337,781","357,810","462,793","498,781","540,788","256,957","305,922","314,249","1,016,250","563,430","362,250","232,948","383,246","677,913","304,750","356,002","640,266","303,437","138,030","261,759","173,471","350,096","602,276","543,459","510,651","311,188","288,623","181,662","476,376","157,135","839,762","387,122","734,686","252,300","717,488","300,827","195,388","239,374","179,267","1,278,131","305,685","271,705","173,142"
1062,ribitol,Carbohydrate,Pentose Metabolism,15772,LC/MS Polar,100000406,1789.6,151.06119,488-81-3,6912,C00474,HMDB00508,"128,887","74,492","45,027",,"85,042","68,065","398,242","235,438",,"185,903","606,203","388,848","1,092,843","148,289","443,314","761,690","32,718","210,103","360,248","75,000","673,286","229,208","490,189","914,770","2,534,117",,"62,314","113,190","79,747","86,429","308,157","202,416","2,268,890",,"154,762","107,692","101,017",,,"326,498","923,134","107,944","485,674"
3806,riboflavin (Vitamin B2),Cofactors and Vitamins,Riboflavin Metabolism,1827,LC/MS Pos Early,500,2292,377.14557,83-88-5,493570,C00255,HMDB00244,"528,489","819,098","514,642","557,576","855,121","887,716","905,549","1,092,015","373,596","520,003","1,069,497","1,167,822","1,494,523","683,768","729,912","1,155,497","738,977","2,759,298","1,827,618","670,590","804,970","509,903","917,360","619,176","1,513,066","380,823","1,007,045","958,160","514,639","431,680","849,011","797,835","2,341,638","601,646","884,963","996,570","628,552","591,008","569,179","1,116,534","1,382,654","681,713","1,164,253"
1063,ribonate,Carbohydrate,Pentose Metabolism,27731,LC/MS Polar,100001007,2425,165.04046,8/3/36,5460677,C01685,HMDB00867,"4,178,482","2,427,925","1,199,492","1,968,228","2,727,349","2,809,280","1,651,105","1,168,685","563,693","1,026,723","1,703,738","5,896,186","4,301,004","2,006,515","1,231,393","5,725,032",,"4,278,958","1,951,509","1,616,203","1,270,967","2,529,953","999,433","1,702,116","3,149,619","2,124,576","1,831,250","4,533,056",,"3,084,411","349,522","1,095,975","8,868,077","2,841,586","2,450,751","2,065,010","1,490,885","1,935,738","2,858,281","1,797,330","3,506,222","1,777,955","1,743,372"
1061,ribose,Carbohydrate,Pentose Metabolism,1471,LC/MS Polar,914,1508.2,195.05103,50-69-1,5779,C00121,HMDB00283,"39,936,832","48,115,848","26,730,284","25,274,840","44,894,312","52,488,348","37,301,016","69,964,112","10,945,877","30,791,372","35,533,096","139,825,856","31,557,984","31,213,940","46,588,344","36,301,928","8,245,590","105,186,752","70,560,976","27,162,936","78,211,728","45,214,040","64,518,368","36,702,612","41,215,536","10,942,852","39,836,684","76,227,928","28,279,808","57,737,612","34,703,764","43,820,464","34,831,576","27,257,516","41,727,144","25,769,116","35,271,964","19,960,732","44,144,600","22,677,172","41,537,760","57,363,312","144,396,800"
1087,ribulonate/xylulonate/lyxonate*,Carbohydrate,Pentose Metabolism,61858,LC/MS Polar,100019968,2350,165.04046,,,,,"399,696","124,165","112,975",,"443,463","326,727","513,837",,,,"641,369",,"2,133,827",,"764,212","2,184,553",,"113,997",,,,"255,135","131,231","359,043","1,168,619",,"214,596","393,027",,"285,038",,,"4,661,625","370,774","373,160","222,658","194,492","247,358","214,033","618,254","1,855,320",,
1064,ribulose/xylulose,Carbohydrate,Pentose Metabolism,54671,LC/MS Polar,100006122,1400,195.05102,,5289590,,,"4,780,320","3,251,924","2,948,747","2,497,502","4,435,636","2,063,035","2,667,582","3,389,717","4,306,676","5,137,645","3,381,888","6,306,340","3,414,197","2,589,816","2,894,180","2,849,172","2,676,998","4,804,105","4,770,238","1,995,725","5,351,918","4,599,018","3,527,077","2,411,640","3,016,134","3,023,288","2,734,587","3,747,196","2,899,802","4,977,955","2,346,560","2,995,639","2,952,832","3,631,900","5,959,609","6,751,162","7,210,449","4,499,641","6,330,523","3,903,284","4,875,029","5,814,549","6,333,037"
5072,S-(3-hydroxypropyl)mercapturic acid (HPMA),Xenobiotics,Chemical,44552,LC/MS Neg,100004568,1576,220.0649,23127-40-4,3371179,,,"27,430",,,,"80,540",,"83,733",,,,"904,449",,"1,596,996",,"608,097","1,197,314",,,,,,,"15,330",,"1,686,815",,,,,,"72,286",,"3,334,059",,"92,858",,,,,"243,098","649,189",,"14,945"
60,S-1-pyrroline-5-carboxylate,Amino Acid,Glutamate Metabolism,42370,LC/MS Pos Early,35,1528,114.05496,2906-39-0,1196,C04322,HMDB01301,"983,321","784,451",,,"1,011,792","794,089","603,580","471,195",,"381,979","723,762","1,960,356","794,906","669,869","443,546","317,620",,"1,478,362","1,474,283","939,475","1,394,207","804,757","646,557","620,785","587,727","659,058","813,036","632,814","726,810","1,075,005","600,443","852,263","1,107,118","718,146","680,065","690,836","713,549","1,092,282","532,011","878,389","927,129","711,197","827,587"
4943,salicylate,Xenobiotics,Drug - Topical Agents,1515,LC/MS Polar,501,802,137.02422,69-72-7,338,C00805,HMDB01895,"2,939,914","1,443,004","818,788","1,011,551","4,882,664","1,960,092","3,465,505","2,024,629","1,299,741","1,113,224","6,173,327","9,793,080","9,304,606","2,554,844","2,550,806","7,078,537","715,925","3,262,783","1,647,861","1,466,288","1,553,505","2,893,886","1,357,283","2,549,094","5,498,476","1,412,897","3,310,316","7,810,939","552,054","2,383,446","2,693,383","1,135,761","22,555,288","3,225,944","4,467,862","2,613,752","3,204,035","1,661,282","2,587,342","5,667,817","14,820,636","2,142,129","2,830,898"
4,sarcosine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1516,LC/MS Pos Early,1023,1280,90.05496,107-97-1,1088,C00213,HMDB00271,"21,388,476","9,515,105","5,046,141","10,925,456","8,920,519","7,916,859","13,956,133","3,703,654","2,460,202","3,138,028","5,096,514","1,748,500","7,786,432","3,701,542","4,197,743","3,296,361","4,121,830","3,417,250","5,490,099","5,750,198","1,799,934","3,548,232","1,823,558","4,142,998","11,509,927","4,380,207","10,705,318","3,088,867","2,834,729","8,442,973","4,257,465","952,322","22,202,098","8,346,507","9,998,440","6,674,726","6,335,188","5,340,859","7,872,637","5,710,270","9,676,060","2,575,391","2,279,516"
1445,sebacate (C10-DC),Lipid,"Fatty Acid, Dicarboxylate",32398,LC/MS Neg,100001211,1788,201.11323,111-20-6,5192,C08277,HMDB00792,"3,167,400","3,140,403","996,000","1,387,407","3,567,535","3,286,987","1,778,524","3,712,034","1,857,371","2,032,932","2,015,158","7,026,117","2,081,096","1,746,121","3,959,919","2,586,145","2,169,433","4,791,965","2,901,635","2,685,296","3,595,229","2,884,702","2,255,736","2,535,826","2,061,228","1,845,980","3,157,811","3,793,414","1,432,407","2,703,368","2,537,193","3,070,548","2,087,367","2,652,814","3,409,965","3,103,397","2,412,062","2,652,959","2,849,290","3,388,709","2,374,680","4,621,396","6,221,239"
1086,sedoheptulose,Carbohydrate,Pentose Metabolism,53237,LC/MS Polar,100002619,2255,209.06667,3019-74-7,5459879,,HMDB03219,"4,333,121","5,685,302","3,753,211","2,508,046","4,463,707","1,666,521","1,946,780","4,547,006","1,208,790","2,605,766","2,526,349","30,690,592","3,301,610","1,745,208","1,865,872","2,900,530","1,518,179","12,191,063","13,634,079","1,934,205","3,993,540","2,576,410","3,695,466","1,558,382","3,422,257","1,197,298","1,477,267","6,905,751","1,540,909","3,978,533","1,669,889","3,311,385","5,015,553","1,843,245","3,808,767","2,526,871","1,919,860","2,175,588","4,623,177","1,999,712","5,662,499","5,452,187","19,575,192"
9,serine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1648,LC/MS Pos Early,503,1239,106.04987,56-45-1,5951,C00065,HMDB00187,"209,702,528","195,193,744","173,640,016","162,960,960","243,410,672","65,911,956","80,088,520","66,581,120","80,228,632","83,369,616","92,774,448","104,967,032","88,582,296","59,230,928","67,248,824","61,165,408","149,238,624","283,031,520","151,700,112","181,710,496","94,442,864","87,365,784","80,418,352","46,062,352","51,262,268","91,154,464","92,193,776","78,597,616","75,985,360","74,614,960","80,980,728","77,694,576","88,726,616","96,848,168","124,186,888","72,933,840","111,018,664","51,743,472","78,673,192","62,041,260","113,151,120","80,189,352","93,417,200"
244,serotonin,Amino Acid,Tryptophan Metabolism,2342,LC/MS Pos Early,504,2550,177.10224,153-98-0,5202,C00780,HMDB00259,"643,597","855,995","779,726","984,978","834,667","231,311","318,899","1,224,683","489,268","243,701","529,202","1,398,854","570,129","919,498","501,540","432,699","854,225","791,274","387,301","792,748","701,825","746,863","170,209","442,641","543,976","674,654","303,122","304,217","132,990","631,470","230,846","271,000","787,819","430,664","441,805","525,198","730,072","289,549","461,343","679,942","814,569","602,425","836,482"
4371,sinapate,Xenobiotics,Food Component/Plant,21150,LC/MS Neg,100000869,1973,223.06119,530-59-6,637775,C00482,HMDB32616,"605,434","441,806","513,091","315,741","769,170","253,931","356,884","180,379","385,658","487,199","596,925","422,586","845,209","448,006","470,083","891,725","287,480","608,351","528,720","392,448","227,250","359,164","181,731","273,278","429,571","480,231","350,377","407,150","255,330","389,930","374,298","229,170","708,392","428,732","634,842","521,964","481,574","364,248","582,047","481,347","639,800","471,576","278,079"
4378,soyasaponin I,Xenobiotics,Food Component/Plant,43590,LC/MS Neg,100004481,5163,941.51154,51330-27-9,122097,C08983,HMDB34649,"776,704","597,961","737,375","886,588","2,085,995","207,884","5,153,663","247,492","2,685,394","1,661,380","4,208,095","210,819","2,366,551","6,105,242","2,312,982","4,619,266","397,106","421,510","177,808","617,710","339,485","631,790","182,513","817,439","2,337,142","1,854,507","1,147,478","738,285","168,105","836,364","332,498","108,802","2,299,370","1,401,737","1,859,576","2,217,487","1,756,747","669,433","623,626","981,590","1,583,414","255,177","72,759"
4379,soyasaponin II,Xenobiotics,Food Component/Plant,43589,LC/MS Neg,100004482,5175,911.50097,55319-36-3,171435,C12081,HMDB34650,"383,032","284,607","331,545","435,730","1,018,805","77,394","1,919,084","58,123","1,404,745","739,614","1,601,801","80,788","878,967","2,083,827","913,424","1,843,050","146,346","206,014","68,267","285,908","150,632","331,651","83,915","379,663","934,909","839,412","468,351","363,986","56,487","342,731","146,612","32,529","973,263","579,554","856,333","989,622","702,662","332,485","284,084","426,006","753,030","95,001",
4380,soyasaponin III,Xenobiotics,Food Component/Plant,54925,LC/MS Neg,100004483,5176,795.45363,55304-02-4,,,,"370,605","771,903","572,241","428,104","1,189,170","79,358","1,738,000","79,667","1,645,966","585,971","788,017","62,915","1,881,089","1,080,335","1,103,922","1,850,093","236,430","421,337","159,047","274,554","170,054","407,397","189,870","367,904","826,914","917,588","411,690","694,950","98,249","468,926","256,482","38,449","1,202,408","576,875","972,431","919,883","993,605","349,834","721,543","482,255","771,864","145,345",
438,spermidine,Amino Acid,Polyamine Metabolism,485,LC/MS Pos Early,50,3355,146.16518,124-20-9,1102,C00315,HMDB01257,"1,333,929","1,547,729","633,217","924,695","1,458,108","1,703,847","2,084,977","1,669,204","418,353","936,911","1,817,230","2,297,288","1,034,495","1,828,609","3,870,378","1,925,937","899,681","4,223,574","1,988,362","1,928,924","2,210,450","1,685,905","4,435,155","3,314,949","2,884,840","473,813","2,976,990","7,993,480","470,858","982,154","1,611,339","717,642","1,526,124","2,495,844","1,452,630","931,226","1,075,733","853,658","839,993","1,158,361","1,717,999","971,684","2,135,522"
2585,sphingadienine,Lipid,Sphingolipid Synthesis,57426,LC/MS Pos Late,100015643,1350,298.27406,25696-03-1,6449795,,,,"4,905,399","8,505,893","7,352,480","3,089,337","2,826,271","3,349,980","4,173,944","4,135,220","1,941,933","1,315,450","4,262,100","3,373,043","3,720,760","2,799,893","2,935,024","5,016,183","2,033,462","2,756,928","2,240,039","1,688,662","5,591,203","3,802,452","3,747,076","2,712,024","4,679,648","2,780,275","2,758,175","5,648,357","7,139,343","5,767,748","4,340,844","2,786,287","2,946,691","1,992,807","1,683,697","2,833,277","1,846,192","3,303,411","2,042,704","2,571,629","2,544,439","2,672,470"
2583,sphinganine,Lipid,Sphingolipid Synthesis,17769,LC/MS Pos Late,313,1413,302.30536,3102-56-5,3126,C00836,HMDB00269,"8,292,000","12,713,544","22,388,136","20,678,852","5,924,052","21,981,384","16,506,483","28,638,284","7,968,780","6,700,792","4,321,383","14,562,234","12,177,307","10,430,002","16,208,477","14,512,169","11,858,242","4,272,278","5,389,746","7,423,134","8,686,210","19,794,276","20,532,574","11,180,854","10,549,860","10,835,896","11,286,195","12,603,779","42,122,416","27,199,140","25,401,432","25,880,092","8,694,572","9,371,970","5,488,984","6,325,731","8,152,775","7,233,218","15,877,948","9,569,350","11,446,147","12,423,668","15,407,304"
2690,"sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*",Lipid,Sphingomyelins,52433,LC/MS Pos Late,100006314,2082,689.5592,121999-58-4,,,,"133,360","131,435","335,990","249,832","202,847","150,608","81,595",,"240,466","298,378","125,106","107,271","127,671","277,375","241,221","103,767","244,481",,"95,972","120,904",,"237,549","284,479","155,023","110,091","242,401","173,674","467,853","291,563","223,607","131,339","150,487","282,463","431,772","129,864","115,982","163,318","135,785","279,163","129,749","202,118","99,728","50,326"
2704,"sphingomyelin (d18:1/24:1, d18:2/24:0)*",Lipid,Sphingomyelins,47153,LC/MS Pos Late,100005986,3033,813.68441,94359-13-4,,,HMDB12107,"152,709","96,097","93,602","188,835","413,622","76,005","143,322","68,757","187,204",,,"115,857",,"163,317","136,110","320,590",,,,"185,269",,"158,023","279,242","264,064",,"496,027","142,932","422,128",,"120,935",,"158,259","114,899","314,518",,,"170,519",,,,,,
2734,sphingosine,Lipid,Sphingosines,17747,LC/MS Pos Late,297,1393,300.28971,123-78-4,5353955,C00319,HMDB00252,"16,748,182","27,388,234","48,560,416","46,711,004","11,363,800","32,882,132","25,544,816","38,829,020","13,669,722","13,089,577","5,634,107","19,706,272","23,225,132","22,391,620","13,083,456","11,017,933","32,531,678","10,010,308","13,282,606","17,682,450","11,243,617","26,675,334","16,210,077","15,927,021","13,848,492","24,995,868","24,685,776","17,402,264","42,946,208","37,573,772","39,534,992","27,238,616","11,952,822","16,212,081","10,356,882","8,021,745","15,745,933","12,197,336","26,645,780","14,243,164","13,816,792","13,388,859","14,387,756"
4383,stachydrine,Xenobiotics,Food Component/Plant,34384,LC/MS Pos Early,100001296,1440,144.10191,4136-37-2,115244,C10172,HMDB04827,"62,005,756","17,174,096","1,661,196","18,669,468","96,802,576","19,256,228","56,982,552","8,552,265","3,259,222","1,840,728","197,296,192","3,568,616","300,477,056","12,219,692","95,439,104","248,564,512","2,126,264","7,315,562","2,081,232","4,150,784","2,466,469","7,375,159","5,339,886","3,997,173","244,878,272","10,726,191","12,498,013","7,259,577","4,062,570","24,474,672","65,069,624","4,105,002","457,400,128","6,868,811","29,940,188","9,595,105","3,248,902","2,658,054","4,232,485","174,540,464","281,784,352","1,684,052","1,513,318"
1294,stearate (18:0),Lipid,Long Chain Fatty Acid,1358,LC/MS Neg,439,5872,283.26425,57-11-4,5281,C01530,HMDB00827,"304,054,368","285,620,320","356,279,584","369,212,320","405,876,000","409,428,736","428,902,240","319,957,920","288,071,232","308,611,296","268,350,224","329,145,984","384,000,064","302,453,504","336,487,904","240,364,880","296,418,592","303,001,600","452,501,024","289,842,752","298,588,192","374,201,280","525,453,216","426,113,856","479,962,624","215,145,856","243,661,184","270,944,896","460,420,928","468,674,752","400,063,392","721,980,160","404,531,040","300,455,680","337,305,376","396,542,976","286,261,536","603,838,720","510,050,912","479,208,832","367,726,816","399,873,056","490,364,320"
1812,stearoyl ethanolamide,Lipid,Endocannabinoid,38625,LC/MS Pos Late,100002254,1787,328.32101,111-57-9,27902,,HMDB13078,"2,263,334","1,713,461","3,044,544","2,572,845","3,478,204","3,254,597","6,849,261","2,929,478","3,421,866","14,706,002","6,215,679","3,437,452","4,510,861","8,304,148","6,208,019","5,295,542","6,949,165","2,363,002","2,669,941","2,941,525","5,338,295","3,648,249","10,208,883","2,659,806","2,444,565","4,060,485","3,228,154","5,124,249","3,578,114","4,066,129","2,885,940","2,689,486","3,655,829","3,907,810","2,993,341","1,753,739","2,140,368","4,452,558","4,498,248","3,897,968","2,925,329","4,214,872","2,773,860"
2680,stearoyl sphingomyelin (d18:1/18:0),Lipid,Sphingomyelins,19503,LC/MS Pos Late,1538,2400,731.60615,85187-10-6;85187-10-6,6453725,C00550,HMDB01348,,,"94,937",,"68,627","79,203","79,103",,,,,,,,"49,593",,"68,127",,,"106,725",,,"57,319",,,"120,273",,"167,897",,,,,,"99,483",,"55,658",,,"54,460",,,,
1583,stearoylcarnitine (C18),Lipid,Fatty Acid Metabolism(Acyl Carnitine),34409,LC/MS Pos Late,100001391,1485,428.37344,18822-91-8,6426855,,HMDB00848,,"240,049","603,874","723,835","435,527","1,660,666","2,177,461","1,664,747","642,625","1,066,225","958,738","1,109,494","891,768","1,119,445","515,089","574,986","856,665","462,018","288,315","982,271","665,901","748,773","661,689","888,064","645,328","865,460","987,900","1,208,727","849,513","1,186,270","932,963","373,213","798,354","705,440","987,093","573,028","564,819","1,046,946","1,695,416","777,603","1,353,618","706,661","490,022"
2794,stigmastadienone,Lipid,Sterol,63060,LC/MS Pos Late,100021199,2688,411.36215,,6442194,,,"22,398,184","19,587,032","20,410,888","16,785,852","15,970,717","14,966,858","13,534,920","13,961,322","12,408,555","11,994,882","12,984,086","12,180,505","13,053,816","14,096,911","15,289,511","14,378,475","17,988,814","18,039,880","13,706,352","14,800,805","9,404,474","12,389,328","11,411,386","15,001,044","11,861,355","14,427,973","14,274,195","12,471,843","12,647,633","11,700,483","12,406,324","12,269,632","15,059,984","16,375,960","14,527,826","14,516,689","9,919,020","13,691,724","14,625,275","12,705,294","15,122,794","13,944,066","8,355,683"
2793,stigmasterol,Lipid,Sterol,21183,LC/MS Pos Late,100000923,2875,395.36724,83-48-7,5280794,C05442,HMDB00937,"1,532,843","1,847,415","2,195,063","1,532,428","2,252,052","2,142,199","2,073,669","1,940,773","1,868,410","1,665,176","2,143,369","2,155,276","1,866,987","2,237,983","2,329,205","1,764,035","2,166,782","1,888,766","1,442,371","1,722,030","1,806,263","1,633,982","1,799,972","2,057,305","1,957,904","1,818,982","1,942,801","1,690,656","1,803,040","1,946,829","1,943,526","1,528,938","2,298,427","1,786,652","2,354,921","2,208,377","1,659,160","1,767,248","2,178,184","2,141,048","2,381,050","1,759,393","1,338,489"
1440,suberate (C8-DC),Lipid,"Fatty Acid, Dicarboxylate",15730,LC/MS Polar,100000016,2577.6,173.08193,505-48-6,10457,C08278,HMDB00893,"15,639,658","19,964,302","11,152,025","13,100,444","14,435,916","9,963,091","9,210,834","10,485,843","6,280,781","11,723,012","15,665,723","19,736,800","10,299,492","8,444,162","11,748,380","10,710,942","11,336,240","14,312,749","12,477,048","13,330,951","15,904,221","10,327,779","10,391,337","8,893,545","6,609,783","7,488,560","9,037,851","10,761,435","10,614,648","10,038,726","13,752,988","18,277,220","16,124,655","9,516,370","8,258,696","9,705,486","7,111,812","8,655,510","8,913,515","12,646,833","9,144,378","16,833,374","20,875,778"
1236,succinate,Energy,TCA Cycle,1437,LC/MS Polar,252,3149,117.01933,110-15-6,1110,C00042,HMDB00254,"305,913,472","286,320,320","146,763,808","214,764,752","561,195,968","304,622,080","790,541,120","500,453,312","188,584,528","181,732,016","872,570,880","774,218,304","689,813,312","464,015,008","619,069,504","1,119,240,960","207,613,584","604,200,832","381,087,040","529,861,984","385,666,304","267,135,056","429,440,160","363,304,416","930,521,344","152,715,312","401,780,192","823,014,016","158,666,992","241,321,872","446,351,008","371,642,848","1,091,639,936","769,950,784","252,974,512","722,152,256","498,688,160","123,490,424","113,185,192","406,580,736","438,273,664","424,454,720","768,170,048"
5128,succinimide,Xenobiotics,Chemical,41888,LC/MS Polar,100003696,2155,116.03532,123-56-8,11439,C07273,,"5,828,028","6,228,640","1,954,597","3,198,290","7,910,930","5,524,216","3,713,831","3,501,322","1,266,395","3,036,357","9,130,559","7,010,370","4,083,506","2,841,330","6,505,963","5,117,144","3,375,266","8,676,246","2,713,405","5,471,615","3,978,192","3,020,574","1,573,348","3,208,394","3,650,583","2,303,961","5,125,703","8,987,388","1,079,102","3,511,896","2,583,317","1,269,513","5,064,918","6,167,546","5,596,927","5,239,813","5,356,493","2,487,029","4,434,524","3,973,134","5,763,555","3,367,450","2,981,635"
1235,succinylcarnitine (C4-DC),Energy,TCA Cycle,37058,LC/MS Pos Early,100001948,2291,262.12852,256928-74-2,71464481,,HMDB61717,,,,,"174,888",,"487,906","109,232",,,"589,244",,"524,284","887,734","596,687","754,286",,,,,"524,897",,"277,210","262,259","639,427","249,340","342,846","378,317",,"420,812","223,560",,"973,633",,"64,605","77,495","80,841",,,"325,428","821,570",,
5021,sulfate*,Xenobiotics,Chemical,46960,LC/MS Neg,100002528,616,96.9601,14808-79-8,1118,C00059,HMDB01448,"36,068,528","28,606,600","12,264,711","5,164,242","38,209,144","16,714,856","11,380,058","4,109,691","4,349,160","2,658,753","33,833,780","6,526,823","69,500,624","3,553,660","14,951,983","51,130,504","3,305,670","3,394,701","6,535,188","7,631,832","3,452,796","12,071,730","2,629,890","1,594,749","67,169,288","3,383,565","4,462,724","86,690,280","7,016,560","5,164,782","13,511,289","3,613,695","173,137,536","3,480,693","7,225,638","4,902,875","4,505,792","4,284,467","8,639,184","28,056,300","75,753,312","3,867,530","5,589,760"
4390,syringic acid,Xenobiotics,Food Component/Plant,37091,LC/MS Neg,100001919,1450,197.04554,530-57-4,10742,C10833,HMDB02085,"162,768","89,537","128,946","57,048","154,865","69,186","196,644","157,880","123,788","134,791","288,826","335,918","267,046","184,817","183,218","394,411","63,495","127,914","144,270","85,525","141,225",,"78,088","85,927","360,561","87,612","184,507","235,172","58,331","161,958","147,720","111,421","706,011","190,982","212,448","153,781","136,592","77,561","157,794","179,818","340,121","108,313",
4520,tartronate (hydroxymalonate),Xenobiotics,Food Component/Plant,20693,LC/MS Neg,100000840,610,118.99859,80-69-3,45,C02287,HMDB35227,"108,510","97,117","75,491","108,001","83,892","73,234","77,472","81,681","110,309","132,181","148,173","53,948",,"90,049","169,307","196,340",,"89,533",,"84,685","81,316","141,743","44,152","177,985","107,598","136,700","96,449","84,152","50,305","91,818","50,575","42,841",,"185,082","112,281","142,311","116,281","140,038","61,126","130,118","179,145","79,431","35,825"
380,taurine,Amino Acid,"Methionine, Cysteine, SAM and Taurine Metabolism",2125,LC/MS Pos Early,512,660,126.02195,107-35-7,1123,C00245,HMDB00251,"95,133,864","95,057,720","2,523,103","6,492,887","112,000,088","62,319,784","74,199,648","44,773,440","13,045,591","2,450,434","69,298,312","2,808,700","85,663,632","91,649,568","41,761,644","117,816,776","6,407,429","6,669,612","3,567,756","6,328,620","6,189,476","5,297,355","8,058,991","4,801,197","106,374,088","2,432,245","56,081,472","94,127,448","4,085,392","15,417,879","23,150,396","1,372,673","164,936,912","25,092,094","23,176,052","13,902,214","16,512,694","7,827,640","39,278,776","89,373,896","79,600,656","6,125,488","5,629,766"
2980,tauro-beta-muricholate,Lipid,Primary Bile Acid Metabolism,33983,LC/MS Neg,100001250,4774,514.28439,25696-60-0,168408,,HMDB00932,"34,238,452","10,378,351","4,922,612","10,500,173","31,467,606","22,957,374","10,555,400","3,662,083","11,192,350","2,312,738","2,888,472","1,059,985","6,757,869","9,558,125","10,899,571","9,151,750","4,877,083","1,685,018","587,431","1,520,857","1,568,025","8,002,429","985,774","6,093,891","4,649,798","6,583,352","21,813,468","2,820,436","1,571,444","6,703,499","2,792,868","620,228","14,174,564","9,825,195","11,794,276","9,128,390","10,968,844","10,477,499","11,300,452","13,384,333","12,725,448","1,445,693","1,074,383"
2976,taurochenodeoxycholate,Lipid,Primary Bile Acid Metabolism,18494,LC/MS Neg,1629,5250,498.28948,6009-98-9,387316,C05465,HMDB00951,"1,275,964","430,148","284,610","513,299","1,837,309","787,663","221,254","183,526","569,007","173,632","274,654","33,245","309,357","247,523","600,903","339,186","286,883","179,767","27,848","96,833","144,864","603,133","147,898","299,723","167,330","358,799","798,029","320,625","217,023","405,536","222,715","136,191","413,576","562,090","836,859","689,705","819,462","670,837","702,280","765,784","615,012","115,888","98,422"
2973,taurocholate,Lipid,Primary Bile Acid Metabolism,18497,LC/MS Neg,1648,5150,514.28439,145-42-6,6675,C05122,HMDB00036,"19,801,648","4,898,494","1,945,951","3,173,556","13,929,780","11,105,967","3,778,458","1,400,172","7,197,917","1,614,557","2,147,632","985,658","5,978,012","6,866,077","5,015,956","3,542,180","2,349,172","2,522,033","922,885","1,406,756","985,085","4,504,626","943,303","2,974,720","3,135,157","3,329,105","13,638,300","1,549,184","561,221","2,281,344","1,358,910","404,394","6,925,519","3,476,164","16,730,329","9,809,565","5,547,104","9,968,406","4,533,850","10,161,925","7,575,712","1,357,988","947,712"
3034,taurocholenate sulfate*,Lipid,Secondary Bile Acid Metabolism,32807,LC/MS Neg,100001990,4750,279.61422,,,,,"205,043","127,320","56,282","62,423","219,736","1,300,349","512,034","729,381","154,761","32,554","81,088","138,278","68,979","72,504","109,399","112,726","29,831","83,101",,"44,715","149,695","99,138","26,270","33,229","80,923","578,132","822,074",,"243,432","658,596","278,112","90,851","56,741","244,560","89,801","103,900","111,892","345,286","836,817","312,957","380,619","134,621","73,841"
2997,taurodeoxycholate,Lipid,Secondary Bile Acid Metabolism,12261,LC/MS Neg,1668,5257.4,498.28948,207737-97-1,2733768,C05463,HMDB00896,"1,904,579","409,871","1,037,891","1,265,969","2,650,021","3,914,339","575,827","1,065,567","706,095","385,633","126,037","94,333","1,534,959","1,428,100","438,524","853,590","636,329","775,012","489,101","460,483","163,529","1,269,904","212,040","438,482","1,902,081","267,953","2,054,898","1,282,612","218,963","465,676","249,656",,"5,370,535","504,092","2,354,238","1,630,147","762,986","1,046,384","1,223,927","3,168,265","1,638,010","201,325","224,769"
3027,taurohyodeoxycholic acid,Lipid,Secondary Bile Acid Metabolism,43588,LC/MS Neg,100003869,5073,498.28948,38411-85-7,119046,,,"2,761,787","776,509","424,508","870,330","441,946","733,945","286,492","395,701","347,627","38,508","33,264","98,952","255,874","179,012","185,923","137,977","120,417","286,540","55,719","106,208","54,287","335,027","64,503","154,191","73,992","235,894","863,873","75,650","114,231","143,999","173,950","44,846","442,706","521,927","526,178","458,647","593,224","664,542","694,410","586,358","589,436","186,710","220,019"
3009,taurolithocholate 3-sulfate,Lipid,Secondary Bile Acid Metabolism,36850,LC/MS Neg,100001658,5027,280.62205,64936-83-0,440071,C03642,HMDB02580,"196,846","43,765",,,"42,101","750,197","106,372","246,932",,,,,,,,,,"96,414",,"48,566","51,675",,,,,"196,548","666,333",,"521,531","203,854","121,732","115,970",,"88,577",,,,"156,971","652,720","63,650","52,204","78,811",
3016,tauroursodeoxycholate,Lipid,Secondary Bile Acid Metabolism,39378,LC/MS Neg,100002912,5025,498.28948,14605-22-2,9848818,,HMDB00874,"1,479,640","264,513","176,014","283,599","1,199,522","735,855","144,922","128,085","382,254","121,833","66,312","33,729","238,490","243,527","298,536","172,201","199,301","112,887",,"58,071","64,407","287,364","50,904","211,805","227,287","238,118","677,468","115,864","65,680","252,621","69,331","27,629","527,180","382,775","387,090","426,349","395,238","414,990","500,813","372,551","446,163","52,496","54,288"
3046,tauroursodeoxycholic acid sulfate (2),Lipid,Secondary Bile Acid Metabolism,62785,LC/MS Neg,100020845,4603,288.61951,,,,,,"55,812",,,"45,308",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
1323,tetradecadienoate (14:2)*,Lipid,Polyunsaturated Fatty Acid (n3 and n6),62850,LC/MS Neg,100020343,5292,223.17035,39039-37-7,5312409,,HMDB00560,"237,517","223,643","334,697","229,250","224,510","260,433","509,008","353,237","298,277","457,667","300,301","316,774","263,037","498,833","620,753","389,907","338,009","258,777","296,234","336,417","241,044","500,112","1,067,202","419,881","394,346","383,120","706,343","680,941","548,577","731,912","628,172","345,706","362,409","258,154","455,734","268,929","300,555","309,027","437,624","235,920","202,134","238,910","145,299"
3886,thiamin (Vitamin B1),Cofactors and Vitamins,Thiamine Metabolism,5341,LC/MS Pos Early,873,3050,265.11176,59-43-8,1130,C00378,HMDB00235,"80,606,608","101,038,464","66,380,776","68,813,480","71,445,496","50,878,032","71,098,056","64,113,944","40,642,668","65,980,452","60,895,072","124,894,528","64,273,868","75,199,312","71,842,176","67,681,240","28,368,876","87,231,328","87,296,912","61,211,696","83,791,056","61,836,208","51,985,532","65,511,160","70,644,472","66,380,540","75,573,624","31,493,220","57,746,524","76,486,896","119,920,064","80,349,080","63,624,048","76,139,288","45,731,712","75,414,272","43,347,304","75,168,512","59,531,392","61,048,856","58,254,968","81,055,832","107,215,224"
3887,thiamin monophosphate,Cofactors and Vitamins,Thiamine Metabolism,15798,LC/MS Pos Early,523,2378,345.07809,532-40-1,3382778,C01081,HMDB02666,,"550,634","261,087","89,177","119,785",,,"675,355","64,653","157,838",,"1,599,835",,,"85,022",,"162,281","600,690","1,347,314","190,588","771,314","112,032","578,060","105,725",,,,"297,682","469,947","531,542","287,721","767,788",,,,"170,900",,"162,551","490,346",,,"633,837","1,279,030"
5160,thioproline,Xenobiotics,Chemical,53231,LC/MS Pos Early,100009232,1250,134.02703,34592-47-4,93176,,,"137,707","277,156","156,606","189,779","174,875","116,924","250,502","238,648","137,615","142,646","138,424","247,966","126,787","182,813","136,782","92,788","231,385","235,420","773,315","291,784","217,860","137,552","112,403","123,089","213,133","239,019","179,499","127,195","120,658","191,151","107,291","165,286","261,981","235,284","135,447","194,892","154,172","141,366","195,201","175,495","272,089","143,745","299,457"
3823,threonate,Cofactors and Vitamins,Ascorbate and Aldarate Metabolism,27738,LC/MS Polar,100001022,2384,135.02989,70753-61-6,151152,C01620,HMDB00943,"5,676,281","1,149,996","762,403","727,568","8,993,220","1,782,284","5,377,686","956,196","612,134","702,892","12,785,660","2,559,753","23,856,674","797,395","8,186,596","30,274,188","478,605","1,248,249","1,132,968","808,664","622,541","2,479,087","1,804,275","1,569,294","25,152,494","641,194","2,478,497","5,614,456","387,107","1,493,724","3,960,948","514,233","88,156,616","1,700,815","5,220,053","1,819,018","2,380,911","840,525","2,213,659","11,950,584","34,896,648","1,016,725","971,023"
16,threonine,Amino Acid,"Glycine, Serine and Threonine Metabolism",1284,LC/MS Pos Early,564,1514,120.06552,72-19-5,6288,C00188,HMDB00167,"196,780,768","197,019,184","163,209,744","156,525,488","236,114,784","69,584,352","70,926,464","116,667,816","66,910,252","81,048,288","83,940,296","190,351,824","88,014,520","58,265,528","72,619,696","61,256,168","159,377,296","346,804,288","210,579,184","196,384,864","134,180,352","85,558,112","97,244,016","50,560,676","52,785,688","81,271,528","95,262,560","103,474,608","84,470,496","89,023,464","82,666,152","111,007,304","78,413,016","92,443,816","108,266,528","62,833,056","105,511,592","44,884,776","78,625,840","63,289,792","96,225,296","100,166,248","175,711,888"
856,threonylphenylalanine,Peptide,Dipeptide,31530,LC/MS Neg,100001125,2322,265.11938,16875-27-7,4099799,,HMDB29068,"181,961","558,256","510,167","333,146","559,085","115,584","225,486","70,412","280,141","134,696","259,292","213,926","330,672","66,911","561,071","493,950","515,318","698,372","1,251,550","496,310","123,243","266,701","197,712","87,542","94,777","514,715","591,485","81,482","86,779","90,734","127,686","101,420","248,919","126,126","208,949","141,865","358,356","37,392","49,600","54,873","295,729","146,880","164,757"
3756,thymidine,Nucleotide,"Pyrimidine Metabolism, Thymine containing",2183,LC/MS Neg,872,1963.7,241.08299,50-89-5,5789,C00214,HMDB00273,"6,288,921","6,367,815","1,882,548","1,887,133","6,966,528","11,236,382","8,345,214","7,854,848","2,247,321","4,986,300","8,752,241","25,372,824","9,646,212","5,753,694","15,299,920","12,443,858","985,499","3,604,753","3,543,323","2,020,835","6,431,996","10,285,407","13,433,165","11,468,264","14,112,296","2,234,996","12,293,797","17,641,996","6,268,493","11,454,025","9,345,154","7,251,820","11,271,706","8,836,166","6,587,753","3,509,493","6,222,963","3,595,448","5,576,521","6,480,579","10,818,152","5,092,238","7,823,665"
3757,thymine,Nucleotide,"Pyrimidine Metabolism, Thymine containing",604,LC/MS Neg,882,1654,125.03565,65-71-4,1135,C00178,HMDB00262,"5,886,110","8,934,513","3,666,126","2,725,989","4,301,099","8,093,766","5,686,058","15,941,027","2,501,507","7,161,188","4,290,143","45,080,388","5,203,610","3,520,998","6,286,599","5,697,458","3,338,110","6,548,177","12,590,494","3,919,877","15,107,870","8,248,691","14,445,490","4,957,704","6,135,725","2,450,945","6,122,836","10,032,257","10,654,093","14,269,627","6,592,748","15,818,900","6,289,162","3,356,200","4,576,902","3,513,121","3,404,489","3,178,286","6,712,213","4,340,929","3,751,233","11,183,159","28,059,688"
319,tigloylglycine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1598,LC/MS Pos Early,1161,1926,158.08117,35842-45-6,6441567,,HMDB00959,"134,464",,,,"148,326",,"214,355",,,,"2,798,754",,"4,328,640",,"1,972,165","4,731,230",,,,,,,,,"3,449,819",,,,,,"245,562",,"7,124,753",,"216,499",,,,,"426,891","964,725",,
3752,thymidine 5'-monophosphate,Nucleotide,"Pyrimidine Metabolism, Thymine containing",12023,LC/MS Neg,1248,883,321.04933,33430-62-5,9700,C00364,HMDB01227,"343,696","118,242","182,058","162,479","186,637","220,843","826,795","288,355","291,866","446,008","599,267","1,082,457","228,218","209,492","274,801","447,352","106,992","47,068","103,523",,"713,730","824,744","380,501","224,648","500,499","239,854","56,159","453,695","226,860","657,247","703,367","240,711","628,201","142,557","338,260","481,986","266,358","223,954","405,312","308,856","649,232","181,239","366,985"
73,trans-urocanate,Amino Acid,Histidine Metabolism,607,LC/MS Pos Early,537,2285,139.05021,104-98-3,736715,C00785,HMDB00301,"25,987,952","30,537,086","35,930,768","21,402,766","41,462,160","16,134,295","12,902,993","31,595,720","13,135,187","16,622,966","15,593,038","48,464,792","15,201,097","15,844,645","15,642,027","14,909,476","48,869,300","143,165,888","84,605,912","43,717,904","33,984,792","15,402,192","30,015,072","14,297,141","17,815,072","16,586,221","21,603,400","26,130,646","27,891,896","17,874,538","23,093,100","30,594,604","11,599,641","24,154,720","28,482,166","14,321,425","23,514,376","12,123,254","18,067,160","16,007,747","13,665,451","25,260,984","43,928,732"
1451,tridecenedioate (C13:1-DC)*,Lipid,"Fatty Acid, Dicarboxylate",62919,LC/MS Neg,100002199,3051,241.14453,,,,,"430,626","638,019","499,604","425,562","562,564","497,010","762,242","475,016","721,124","727,733","982,266","866,342","645,943","777,345","681,280","582,874","165,617","290,694","131,189","268,198","604,080","815,133","565,021","1,070,856","980,738","557,724","541,411","1,250,218","491,156","722,823","1,086,775","561,830","796,616","967,356","595,066","1,080,883","1,180,964","477,858","805,830","751,794","840,793","504,907","573,971"
3799,trigonelline (N'-methylnicotinate),Cofactors and Vitamins,Nicotinate and Nicotinamide Metabolism,32401,LC/MS Pos Early,100001092,1388,138.05496,535-83-1,5570,C01004,HMDB00875,"24,902,384","4,721,545","1,291,900","2,163,286","42,024,392","11,485,805","34,037,872","5,881,689","1,547,350","1,634,732","98,541,296","1,950,998","154,270,592","2,516,967","45,121,616","136,804,096","1,138,930","1,406,635","1,420,882","1,698,076","1,716,015","2,656,496","4,226,414","1,780,143","136,155,536","1,492,788","2,462,128","2,556,233","874,505","6,467,401","37,715,508","711,639","229,961,008","1,539,780","11,654,588","2,301,163","1,058,160","1,429,867","1,781,626","81,946,464","154,961,200","1,479,398","1,495,065"
1883,trimethylamine N-oxide,Lipid,Phospholipid Metabolism,40406,LC/MS Pos Early,100003397,2100,76.07569,1184-78-7,1145,C01104,HMDB00925,"10,925,851","919,287","719,876","491,713","47,178,152","1,499,459","41,329,224","1,205,551","310,303","506,391","33,042,326","1,229,572","82,722,672","1,086,984","20,091,928","45,299,016","554,356","511,413","666,667","840,994","466,959","793,355","311,402","417,188","35,378,532","1,284,660","1,038,118","619,988","266,213","1,205,212","21,413,346","418,695","64,886,744","976,640","4,137,712","887,669","626,929","493,777","1,524,323","108,251,704","256,701,824","619,308","1,590,591"
249,tryptamine,Amino Acid,Tryptophan Metabolism,6104,LC/MS Pos Early,1095,3062,161.10733,61-54-1,1150,C00398,HMDB00303,"126,385","109,011","113,942","69,256","182,796",,,"409,996","241,691","38,903","121,581","1,174,492","172,430","227,796","210,934","217,494","536,251","204,199","87,520","169,167","157,622","56,328",,"127,889","190,578","150,398","55,472","54,094",,"222,717",,"292,723","418,212","151,768","91,519","173,216","269,408","105,729","75,494","269,330","343,797","310,549","797,234"
218,tryptophan,Amino Acid,Tryptophan Metabolism,54,LC/MS Pos Early,565,2986,205.09716,73-22-3,6305,C00078,HMDB00929,"70,109,064","85,370,448","72,652,312","69,461,528","89,124,664","15,462,888","21,882,492","19,996,540","22,313,038","22,511,014","26,576,076","45,632,800","27,449,846","17,156,868","22,480,676","19,515,134","56,841,784","117,230,776","66,853,896","79,933,736","32,739,408","24,751,444","25,508,362","11,819,955","12,617,138","39,099,168","28,170,788","24,869,276","16,304,999","20,140,834","22,286,504","19,390,304","27,015,142","33,014,146","31,344,252","18,894,282","33,322,414","11,104,244","19,858,176","16,535,521","30,362,738","23,497,124","31,380,032"
866,tryptophylglycine,Peptide,Dipeptide,43028,LC/MS Pos Early,100003609,2930,262.11862,7360-09-0,263471,,HMDB29083,"74,239","202,968","188,428","135,073","180,181","37,263",,,"51,117",,"47,212","76,228","70,522",,"172,732","133,675","169,454","415,862","570,895","201,770",,"21,459","77,157",,,"301,058","138,884","69,815",,,,,"82,543","105,261","52,252",,"70,050",,,,,,"46,685"
150,tyramine,Amino Acid,Tyrosine Metabolism,1603,LC/MS Pos Early,1133,2540,138.09134,60-19-5,5610,C00483,HMDB00306,"604,554","963,281","1,510,965","1,007,164","1,290,526","130,937","268,134","1,404,865","316,640","238,530","842,486","3,699,769","1,866,070","1,960,287","669,409","1,132,833","1,518,841","1,330,325","782,360","976,828","699,728","447,198","112,158","519,694","1,916,207","377,414","224,262","261,269","123,949","746,246","366,525","548,961","1,892,240","345,543","252,077","369,963","466,768","201,534","397,217","1,218,244","2,239,102","776,338","2,350,697"
144,tyrosine,Amino Acid,Tyrosine Metabolism,1299,LC/MS Pos Early,815,2430,182.08117,60-18-4,6057,C00082,HMDB00158,"123,612,816","167,033,760","134,772,096","146,847,488","171,332,384","32,145,592","41,967,972","46,917,292","40,896,400","43,474,152","46,725,760","94,879,936","49,131,728","26,040,338","42,611,920","36,503,964","102,957,528","236,354,576","167,574,016","134,426,752","70,515,008","48,408,856","87,682,080","24,019,844","25,204,904","66,655,624","48,483,484","65,188,176","42,175,148","38,645,912","49,367,764","50,504,548","49,736,836","57,583,196","64,834,452","32,274,488","57,448,148","19,710,246","35,022,616","32,810,872","71,257,200","50,923,612","87,616,072"
4403,tyrosol,Xenobiotics,Food Component/Plant,41515,LC/MS Neg,100003493,2716,137.0608,501-94-0,10393,C06044,HMDB04284,"60,375","72,761","96,716","78,527","72,738","174,459","160,787","182,878","53,713","132,082","181,385","273,943","214,162","221,103","159,470","140,279","68,612","136,442","157,793","99,126","151,197","110,157","145,294","116,899","198,041","45,669","174,169","219,478","73,167","82,108","100,983","169,417","229,960","104,464","105,058","83,036","80,725","52,525","149,896","132,328","252,207","94,359","169,669"
882,tyrosylglycine,Peptide,Dipeptide,41375,LC/MS Neg,100003598,1635,237.08808,673-05-5,259323,,HMDB29105,,"69,543","131,970","59,339","77,278",,,,"27,769",,,"42,252","30,953",,"46,094","30,421","70,851","400,137","410,962","76,724",,,"29,385","27,837","15,067","71,487","55,021","48,586",,,"29,248",,"50,187","43,943","26,109",,"31,514",,,,,,"24,988"
3699,uridine 5'-monophosphate (UMP),Nucleotide,"Pyrimidine Metabolism, Uracil containing",2856,LC/MS Pos Early,869,590,325.04315,3387-36-8,6030,C00105,HMDB00288,"338,594","63,910","140,837","209,158","159,256","89,019","302,549","91,258","231,134","133,321","204,282","280,896","85,010","50,181","111,244","132,247","176,803","28,780","57,999",,"155,288","266,175","59,194","65,359","172,105","149,733",,"90,890","62,095","171,499","189,844","43,460","228,206","45,749","141,394","275,985","95,892","52,825","89,895","80,157","225,724","120,283","142,993"
1446,undecanedioate (C11-DC),Lipid,"Fatty Acid, Dicarboxylate",42395,LC/MS Neg,100001617,2440,215.12888,1852-04-6,15816,,HMDB00888,"1,235,645","1,128,662","515,215","579,628","1,369,625","2,029,779","810,706","2,298,063","773,735","1,176,223","1,297,564","3,670,598","813,105","1,003,548","1,882,145","1,229,058","751,569","2,952,984","2,820,117","1,135,527","2,152,105","1,614,727","1,688,346","1,572,925","1,055,465","655,545","1,728,018","2,324,269","552,719","1,035,831","898,507","1,304,482","950,226","1,415,986","1,931,053","1,617,976","1,088,259","1,271,882","1,400,945","1,815,454","1,102,194","2,363,124","4,068,242"
3705,uracil,Nucleotide,"Pyrimidine Metabolism, Uracil containing",605,LC/MS Pos Early,825,827,113.03456,66-22-8,1174,C00106,HMDB00300,"24,004,358","30,549,334","15,653,349","12,984,582","23,909,528","26,738,776","23,615,192","47,225,060","9,251,601","21,497,596","17,318,648","86,886,208","18,571,484","18,459,004","29,770,622","22,608,836","17,499,408","41,463,172","40,615,096","18,653,588","57,528,924","22,692,080","37,627,704","23,050,872","25,157,992","6,530,471","21,317,522","38,027,944","20,056,304","35,814,924","22,073,900","31,733,332","18,293,102","17,014,372","26,038,262","14,435,188","16,343,135","12,532,158","25,761,564","15,552,555","19,292,108","38,354,712","106,178,512"
3621,urate,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",1604,LC/MS Neg,1134,757.1,167.02106,69-93-2;120K5305,1175,C00366,HMDB00289,"1,273,167","799,817","1,349,285","884,664","1,782,041","4,131,883","4,739,228","1,173,028","1,276,005","2,618,091","4,310,928","651,517","10,418,979","3,012,955","4,970,124","7,207,855","781,372","1,871,825","819,511","1,325,525","1,086,398","1,780,459","1,899,770","921,845","9,500,311","1,263,572","2,712,389","1,476,970","2,365,091","2,215,882","3,188,158","953,492","17,365,608","2,901,339","2,797,528","845,470","1,743,257","1,558,265","2,207,228","3,966,264","6,308,569","1,036,725","583,761"
389,urea,Amino Acid,Urea cycle; Arginine and Proline Metabolism,1670,LC/MS Pos Early,533,700,121.07201,57-13-6,1176,C00086,HMDB00294,,,,,,,,"146,039",,,"611,375,744","295,562","1,186,152,448","2,481,739","240,956,640","910,602,304",,,,,"354,305",,,,"1,027,044,416","521,405",,,,,"45,178,348",,"2,473,846,784",,,,,,,"330,735,552","1,231,254,912","861,070","238,082"
3704,uridine,Nucleotide,"Pyrimidine Metabolism, Uracil containing",606,LC/MS Neg,535,1457.6,243.06226,58-96-8,6029,C00299,HMDB00296,"27,351,942","26,928,570","22,200,610","16,995,212","20,717,912","9,259,845","20,828,056","22,153,654","15,300,592","15,592,301","17,728,676","27,005,092","16,625,859","17,826,620","20,782,124","16,849,236","3,646,561","6,271,862","7,442,099","6,325,898","13,423,220","19,129,514","15,570,030","12,169,717","15,170,746","12,402,955","17,736,936","42,210,392","18,375,816","19,619,498","20,058,604","16,553,409","13,834,813","20,088,348","17,778,220","21,432,384","19,449,766","25,527,464","24,406,594","11,851,475","42,836,400","13,484,588","16,020,219"
3703,"uridine-2',3'-cyclic monophosphate",Nucleotide,"Pyrimidine Metabolism, Uracil containing",37137,LC/MS Neg,75,1090,305.01803,40632-52-8,439715,C02355,HMDB11640,"42,769",,,,,"39,506",,,,"57,462",,"25,208",,,,"42,386",,"37,489",,,,,"45,168","25,726",,,,"38,621","20,092",,"39,073","13,370",,"21,493","50,592","41,356",,"28,724",,,,,
3044,ursocholate,Lipid,Secondary Bile Acid Metabolism,57573,LC/MS Neg,100002913,4648,407.28029,2955-27-3,,,,"48,285,032","42,247,900","17,749,202","25,326,576","35,284,784","42,217,312","43,795,784","85,802,408","7,666,015","12,667,128","6,269,258","54,232,880","10,409,900","19,507,324","20,854,142","11,124,932","7,509,970","35,857,404","14,074,713","16,357,039","103,427,432","29,980,252","36,585,584","25,090,490","17,934,660","18,203,366","39,806,396","20,877,938","72,204,200","61,187,384","53,520,804","75,985,104","19,628,152","30,068,038","13,952,051","11,867,541","19,441,252","32,149,530","86,756,160","38,046,888","34,295,268","69,651,256","142,224,048"
1270,valerate (5:0),Lipid,Short Chain Fatty Acid,33443,LC/MS Neg,1136,1718,101.0608,109-52-4,7991,C00803,HMDB00892,"2,040,221","2,446,066","553,210","1,264,106","3,048,635","9,471,516","710,254","5,538,206","1,604,715","2,458,672","4,675,369","21,320,708","777,733","7,117,963","9,147,148","5,266,082","1,187,216","20,836,762","2,980,972","4,814,021","2,290,780","7,217,412","6,009,568","19,024,632","2,442,190","2,868,084","15,167,401","52,678,424","1,763,998","5,433,163","433,301","1,038,278","801,272","5,933,339","17,610,972","3,668,320","5,317,732","2,397,274","3,161,881","973,178","2,272,113","3,436,116","5,495,534"
1544,valerylglycine,Lipid,Fatty Acid Metabolism(Acyl Glycine),36768,LC/MS Neg,100001451,2071,158.08226,24003-66-5,4737557,,HMDB00927,"415,332","71,071",,,"753,068","217,429","623,452","36,837",,,"2,171,761",,"4,320,527",,"1,606,994","3,955,348",,,,,,,"82,398",,"5,015,674",,,,"20,867",,"455,943",,"11,398,232",,"531,960",,,,,"1,483,014","2,647,587","26,416","139,710"
330,valine,Amino Acid,"Leucine, Isoleucine and Valine Metabolism",1649,LC/MS Pos Early,566,2479,118.08626,72-18-4,6287,C00183,HMDB00883,"541,912,320","554,648,448","497,627,776","407,906,208","710,729,024","150,339,728","175,668,128","235,929,632","181,476,320","205,299,376","189,267,776","364,609,504","182,829,664","129,519,632","181,677,648","114,382,704","410,147,648","958,066,688","562,622,144","556,580,672","282,356,512","187,077,472","337,819,840","119,648,720","89,068,472","228,386,624","234,381,584","247,219,968","194,206,640","166,769,360","216,779,472","221,304,960","149,541,696","249,878,768","304,205,056","157,662,944","253,742,416","92,475,320","158,332,512","164,388,816","232,228,464","199,957,472","298,955,552"
898,valylglutamine,Peptide,Dipeptide,42079,LC/MS Pos Early,100003640,2295,246.14484,42854-54-6,5253209,,HMDB29125,"987,558","2,892,584","2,355,758","1,738,427","2,032,900","454,305","373,727","403,528","613,213","237,273","445,788","2,074,873","735,286","333,753","1,012,529","820,252","1,589,907","4,530,833","4,877,114","1,818,841","548,318","451,132","708,055","494,829","331,444","1,183,460","1,099,890","461,522","473,711","477,748","774,179","798,950","976,954","800,422","615,453","378,041","698,867","245,406","311,726","368,435","625,662","587,813","1,214,864"
899,valylglycine,Peptide,Dipeptide,40475,LC/MS Pos Early,100003641,2444,175.10772,686-43-1,136487,,HMDB29127,"2,226,190","6,847,211","4,757,132","3,682,076","4,114,234","340,059","690,275","1,309,363","906,770","535,523","881,794","6,747,563","749,964",,"1,174,485","1,251,911","2,077,409","9,622,824","8,583,208","2,909,959","2,384,723","783,477","2,035,272","376,380","407,991","1,388,760","950,440","1,032,771","1,600,310","1,435,547","1,605,628","2,868,453","1,217,162","839,836","813,570","455,186","1,185,209",,"623,135","436,703","1,005,450","1,827,708","5,174,015"
902,valylleucine,Peptide,Dipeptide,39994,LC/MS Pos Early,100003210,3138,231.17032,22906-55-4,352039,,HMDB29131,"3,715,110","14,137,238","9,385,188","7,613,791","7,974,580","1,363,799","2,616,678","2,304,171","3,691,777","2,001,825","3,903,064","10,287,128","4,885,819","1,245,504","6,012,144","6,421,374","6,894,148","13,041,469","15,896,252","6,362,315","4,536,812","3,397,798","4,149,595","1,415,707","1,884,135","6,829,921","5,977,639","1,830,565","1,355,227","2,587,270","1,963,538","3,301,581","7,072,656","1,716,005","1,887,971","1,822,958","5,109,646","861,094","1,908,514","1,440,297","5,863,060","5,146,496","8,496,262"
173,vanillactate,Amino Acid,Tyrosine Metabolism,54910,LC/MS Neg,100006129,1625,211.06119,2475-56-1,160637,,HMDB00913,,"42,700",,,"65,851",,"66,303",,"26,807",,"121,057",,"96,597",,"72,280","153,839",,,,"50,386",,,,,"138,228",,"61,189","36,824",,,,,"224,548","51,972",,"102,155","33,168",,"51,680","62,395","120,908","26,268",
4120,vanillate,Xenobiotics,Food Component/Plant,35639,LC/MS Neg,100001634,1100,167.03498,121-34-6,8468,C06672,HMDB00484,"510,723","240,680","272,600","197,740","276,902","150,898","307,926","193,777","238,487","188,641","544,683","249,380","711,672","362,952","278,402","959,908","228,246","449,028","302,995","269,231","105,638","165,265","139,386","272,057","755,308","284,622","642,626","366,474","141,927","214,714","371,684",,"1,399,223","188,930","268,538","273,217","242,795","249,849","368,505","505,242","587,925","341,050","278,068"
3613,xanthine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",3147,LC/MS Pos Early,1004,1032,153.04071,69-89-6,1188,C00385,HMDB00292,"39,653,512","59,225,100","29,938,750","19,806,422","40,332,036","47,500,508","42,044,172","95,955,064","16,513,995","40,101,976","32,107,720","171,645,664","37,178,816","26,172,488","44,916,288","37,520,264","22,100,618","85,655,416","93,811,664","29,455,684","84,538,304","44,462,004","80,934,664","31,858,164","45,845,560","12,419,465","39,775,000","63,713,172","53,061,336","71,039,352","45,607,200","81,267,504","38,403,824","30,401,220","46,618,416","25,150,916","35,334,720","21,432,562","47,177,708","26,091,168","30,398,788","70,115,064","193,391,680"
3615,xanthosine,Nucleotide,"Purine Metabolism, (Hypo)Xanthine/Inosine containing",15136,LC/MS Neg,100000299,1075,283.0684,146-80-5,64959,C01762,HMDB00299,"233,837","70,277","50,067","26,134","91,168",,"16,029","39,536",,,,"546,607","26,401",,"27,144","20,099",,,"35,487",,"28,700",,,,,,,"292,893","54,332","37,633",,"196,359","48,885","51,245","57,764","96,411","47,308","119,562","81,220","21,646","298,283","34,822","235,452"
239,xanthurenate,Amino Acid,Tryptophan Metabolism,15679,LC/MS Neg,100000015,1476,204.03023,59-007,5699,C02470,HMDB00881,"216,113","209,690","305,274","413,803","655,657","690,855","702,029","236,734","333,271","211,947","2,685,023","66,746","6,664,504","434,092","1,863,982","3,039,155","256,672","239,190","64,729","242,697","254,629","294,592","45,285","251,323","4,646,715","528,587","407,429","428,842","93,275","245,466","634,975","57,567","4,987,374","959,308","625,337","601,883","471,782","738,244","454,679","1,174,680","1,637,764","109,557","27,192"
1067,xylose,Carbohydrate,Pentose Metabolism,15581,LC/MS Polar,826,1727,195.05103,609-06-3,135191,C00181,HMDB00098,"44,320,532","52,184,120","44,700,324","32,127,776","47,095,476","23,650,906","23,534,622","33,992,712","34,028,840","52,926,336","26,594,354","63,834,256","24,896,412","20,167,434","20,716,812","22,184,758","36,310,480","61,634,364","70,039,904","25,989,460","51,101,464","43,517,268","31,310,272","14,560,058","20,831,352","22,657,292","25,873,136","31,536,068","43,185,256","69,788,152","20,544,482","40,969,280","17,437,178","34,741,324","50,751,568","59,027,424","78,317,408","43,176,168","76,834,688","34,484,580","53,322,960","71,274,336","65,493,508"