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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-methyl-4-imidazoleacetateMethylimidazoleacetic acidME36489175810C058282064141.0659
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME3648926451814-1989141.0659
1-methyladenosine1-MethyladenosineME36500627476C024942120282.1197
1-methylhistidine1-MethylhistidineME36489392105C011522755170.0924
1-methylnicotinamide1-Methyl nicotinamideME36489410129985C029181940137.0709
1-ribosyl-imidazoleacetate*Imidazoleacetic acid ribosideME3648955117448C051312006259.0925
2-aminobutyrate2-Aminobutyric acidME364896439691C022612059104.0706
2-aminoheptanoate2-Aminoheptanoic acidME364897227939-3160146.1176
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME3648986426901-3050246.17
2-methylbutyrylglycine (C5)2-MethylbutyrylglycineME364899193872-2000160.0968
2-methylserine2-MethylserineME36490094309C021151652120.0655
2'-O-methylcytidine2'-O-MethylcytidineME364901150971-2411258.1085
2-oxoarginine*2-OxoarginineME364902558C037711760174.0873
2-piperidinone2-PiperidinoneME36490312665-1675100.0757
2-pyrrolidinone2-PyrrolidinoneME36490412025-126286.06
3-amino-2-piperidone3-Amino-2-piperidoneME3649065200225-2065115.0866
3-aminoisobutyrate3-Aminoisobutanoic acidME36490764956C051452190104.0706
3-(cystein-S-yl)acetaminophen*3-(Cystein-S-yl)acetaminophenME3649055233914-2420271.0747
3-formylindole1H-Indole-3-carboxaldehydeME36490810256C084932736146.06
3-hydroxyhexanoylcarnitine (1)CAR 6:0;3OHME364909--2918276.1806
3-hydroxystachydrine*3-HydroxystachydrineME364910442640-1049160.0968
3-methoxytyrosine3-MethoxytyrosineME3649111670-2555212.0917
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME364912128145-2687290.1598
3-methylhistidine3-MethylhistidineME36491364969C011522670170.0924
3-phosphoglycerate3-Phosphoglyceric acidME364914724C00597590187.0002
4-acetamidophenolAcetaminophenME3649151983C068041670152.0706
4-guanidinobutanoate4-Guanidinobutanoic acidME364916500C010352320146.0924
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME364917--2755325.1606
5-methylthioadenosine (MTA)5'-MethylthioadenosineME364918439176C001702752298.0968
7-methylguanine7-MethylguanineME36491911361C022422175166.0723
acetylcarnitine (C2)CAR 2:0ME3649201C025712282204.123
adenineAdenineME364921190C001472221136.0618
adenosineAdenosineME36492260961C002122169268.104
adipoylcarnitine (C6-DC)CAR DC5:0ME36492471296139-2570290.1598
alanineAlanineME3649255950C00041170090.055
alliinAlliinME36492687310C082651470178.0532
AMPAMPME3649236083C000201013348.0704
argininate*Argininic acidME364927160437-2150176.103
arginineArginineME364928232C000622825175.119
asparagineAsparagineME3649296267C001521225133.0608
aspartateAspartic acidME3649305960C000491165134.0448
beta-alaninebeta-AlanineME364931239C00099190590.055
betaineBetaineME364932247C007191064118.0863
butyrylcarnitine (C4)CAR 4:0ME364933439829C028622860232.1543
caffeineCaffeineME3649342519C074812106195.0877
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME3649352572-2085176.0917
carnitineCarnitineME36493610917C003181978162.1125
cholineCholineME364937305C001141961104.107
citrullineCitrullineME3649399750C003271520176.103
cotinineCotinineME364940854019-2213177.1022
creatineCreatineME364941586C003001947132.0768
creatinineCreatinineME364942588C007912055114.0662
cys-gly, oxidizedCYS-GLY, oxidizedME364943333293-2947355.0741
cystathionineCystathionineME364944439258C022912270223.0747
cysteineCysteineME3649455862C000971475122.027
cysteine-glutathione disulfideS-Glutathionyl-cysteineME3649484247235-2465427.0952
cysteine s-sulfateCysteine-S-sulfateME364946115015C05824565201.9838
cysteine sulfinic acid3-Sulfino-alanineME364947109C00606597154.0169
cysteinylglycineCys-GlyME364949439498C014192132179.0485
cysteinylglycine disulfide*Cysteinylglycine disulfideME364950--2547298.0526
cystineCystineME36495167678C004912000241.0311
deoxycarnitine3-DehydroxycarnitineME364952134C011812052146.1176
dimethylarginine (ADMA + SDMA)DimethylarginineME364953123831C036262850203.1503
dimethylglycineDimethylglycineME364954673C010261104104.0706
ectoineEctoineME364955126041C062311980143.0815
ergothioneineErgothioneineME3649563032311C05570850230.0958
formiminoglutamateFormiminoglutamic acidME364957439233C004391880175.0713
fructosyllysineFructosyllysineME364958123708-2784309.1656
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME364959--2380233.1132
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME36496065254-2784276.1554
gamma-glutamylcitrulline*-ME364961--1644305.1456
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME3649627015685-2725276.1554
gamma-glutamylglutamategamma-Glutamylglutamic acidME36496392865C052821775277.103
gamma-glutamylglutaminegamma-GlutamylglutamineME364964150914C052831430276.119
gamma-glutamylglycinegamma-GlutamylglycineME364965165527-1535205.0819
gamma-glutamylhistidinegamma-GlutamylhistidineME3649667017195-2740285.1194
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME36496714253342-2940261.1445
gamma-glutamylmethioninegamma-GlutamylmethionineME3649687009567-2640279.1009
gamma-glutamylthreoninegamma-GlutamylthreonineME36496976078708-1750249.1081
gamma-glutamyltyrosinegamma-GlutamyltyrosineME36497094340-2518311.1238
gamma-glutamylvalinegamma-GlutamylvalineME3649717015683-2700247.1289
glutamateGlutamic acidME364972611C000251500148.0604
glutamineGlutamineME3649735961C000641291147.0764
glutamine conjugate of C6H10O2 (1)*-ME364974--2262243.1339
glutamine conjugate of C7H12O2*-ME364975--2780257.1496
glutaroylcarnitine (C5)CAR DC5:0ME36497671464488-2393276.1442
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME364977123874C01233659216.0632
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME36497871920C00670672258.1101
glycineGlycineME364979750C00037137576.0393
hexanoylcarnitine (C6)CAR 6:0ME3649806426853-3358260.1856
hexanoylglutamineHexanoylglutamineME364981--2629245.1496
homoarginineHomoarginineME3649829085C019242882189.1346
homostachydrine*(S)-HomostachydrineME364983441447C082831750158.1176
hydroxyasparagineHydroxyasparagineME36498497663C031241149149.0557
hydroxy-CMPF*-ME364985--2920239.0914
hydroxy-N6,N6,N6-trimethyllysine*-ME364986--2759205.1547
hydroxyprolineHydroxyprolineME3650555810C011571064132.0655
imidazole lactateImidazolelactic acidME364987440129C055682040157.0608
iminodiacetate (IDA)IminodiacetateME3649888897C19911830134.0448
indolin-2-oneIndolin-2-oneME364989321710C123122575134.06
isobutyrylcarnitine (C4)CAR 3:0;2MeME364990168379-2810232.1543
isoleucineIsoleucineME3649916306C004072800132.1019
isovalerylcarnitine (C5)CAR 4:0;3MeME3649926426851-3085246.17
kynurenineKynurenineME364993161166C003282739209.0921
lanthionineLanthionineME36499498504-1730209.0591
leucineLeucineME3649956106C001232864132.1019
leucylalanineLeu-AlaME364996259321-2801203.139
lysineLysineME3649975962C000472850147.1128
methionineMethionineME3649986137C000732526150.0583
methionine sulfoneMethionine sulfoneME36499969961-1250182.0482
methionine sulfoxideMethionine sulfoxideME365000158980C029891272166.0533
methyl indole-3-acetateIndole-3-methyl acetateME36500174706-3380190.0863
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME365005440810C058431260153.0659
N1-methylinosine1-MethylinosineME36500765095-1430283.1037
(N(1) + N(8))-acetylspermidineAsparagineME364888--3080188.1757
N2-acetyl,N6-methyllysineN2-Acetyl,N6-methyllysineME365009--2168203.139
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME36500892919-2210312.1303
N4-acetylcytidineN4-AcetylcytidineME365010107461-1580286.1034
N6-methyllysineN(6)-MethyllysineME365013164795C027282831161.1285
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME365012193344C055452831175.1441
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME365011440120C037932825189.1598
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME365014193270-2100212.1028
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME365015193270-2056212.103
N-acetylalliinN-AcetylalliinME365016--1348220.0638
N-acetylarginineN-AcetylarginineME36501767427C025622245217.1295
N-acetylcarnosineN-AcetylcarnosineME3650189903482-2141269.1244
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME36501924139-715222.0972
N-acetylglucosaminylasparagineAspartylglycosamineME365020123826C045401212336.1402
N-acetyl-isoputreanineN-AcetylisoputreanineME365021--2305203.139
N-acetylneuraminateN-Acetylneuraminic acidME365022439197C00270660310.1133
N-acetylputrescineN-AcetylputrescineME365023122356C027142230131.1179
N-acetyltryptophanN-Acetyl-tryptophanME365024700653C031372640247.1077
nicotinamideNiacinamideME365025936C001531942123.0553
N-methylalanineN-MethylalanineME3650265288725C027211580104.0706
N-methylhydroxyprolineN-Methyl-4-hydroxyprolineME365027--1145146.0812
N-methylpipecolateN-methyl pipecolic acidME36502811286529-1932144.1019
N-methylprolineN-Methyl-prolineME365029557-1335130.0863
N,N-dimethylalanineN,N-DimethylalanineME3650045488191-1370118.0863
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME365002--2186160.1332
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME365003--2470229.1547
ornithineOrnithineME3650306262C000772800133.0972
phenylacetylcarnitine-ME365031101724840-3092280.1543
phenylalaninePhenylalanineME3650326140C000792878166.0863
phosphatePhosphoric acidME3650331061C0000957698.9842
phosphocholineCholine phosphateME3649381014C00588700184.0733
phosphoethanolamine (PE)PhosphoethanolamineME3650341015C00346700142.0264
picolinoylglycinePicolinoylglycineME36503511788622-1945181.0608
pipecolatePipecolic acidME365036849C004082200130.0863
prolineProlineME365038145742C001481603116.0706
prolylhydroxyprolinePro-hydroxyProME36503711673055-2128229.1183
propionylcarnitine (C3)CAR 3:0ME365039107738C030172590218.1387
pyridoxalPyridoxalME3650401050C002502343168.0655
pyroglutamine*PyroglutamineME365041134508-1900129.0659
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME36488953481617-2400248.1493
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME3650421196C043221528114.055
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME364890--2340248.1493
sarcosineSarcosineME3650431088C00213128090.055
serineSerineME3650445951C000651239106.0499
serotoninSerotoninME3650455202C007802550177.1022
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME36504682142-900152.0376
spermidineSpermidineME3650471102C003153355146.1652
stachydrineStachydrineME365048115244C101721440144.1019
succinylcarnitine (C4)CAR DC4:0ME36504971464481-2291262.1285
taurineTaurineME3650501123C00245660126.022
theobromineTheobromineME3650515429C074801600181.072
thioprolineThioprolineME36505293176-1250134.027
threonineThreonineME3650536288C001881514120.0655
tiglyl carnitine (C5)CAR 4:1;2MeME36505422833596-2962244.1543
trans-urocanateUrocanic acidME365056736715C007852285139.0502
trigonelline (N'-methylnicotinate)TrigonellineME3650575570C010041388138.055
trimethylamine N-oxideTrimethylamine N-oxideME3650581145C01104210076.0757
tryptophanTryptophanME3650596305C000782986205.0972
tryptophan betaineLenticinME365060442106C092132673247.1441
tyrosineTyrosineME3650616057C000822430182.0812
ureaUreaME3650621176C00086700121.072
valineValineME3650636287C001832479118.0863
xanthurenateXanthurenic acidME3650645699C024702236206.0448


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME3650659547099-1555524.2983
1-stearoyl-2-oleoyl-GPS (18:0/18:1)PS 18:0/18:1ME3650669547087-3000790.5593
3-decenoylcarnitineCAR 10:1ME365067--1045314.2326
3-hydroxydecanoylcarnitineCAR 10:0;3OHME365068--961332.2432
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME365069--1406442.3527
4-cholesten-3-oneCholestenoneME36507091477C005992520385.3465
4-methylnonanoylcarnitine-ME365071--1055316.2482
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME365072--1135342.2639
adrenoylcarnitine (C22:4)*CAR 22:4ME365073--1415476.3734
alpha-tocopherolalpha-TocopherolME36507414985C024772522430.3782
arachidonoylcarnitine (C20:4)CAR 20:4ME365075--1353448.3422
arachidonoylcholineArachidonoylcholineME365076--1390390.3367
arachidoylcarnitine (C20)*CAR 20:0ME365077--1512456.4047
behenoylcarnitine (C22)*CAR 22:0ME365078--1561484.436
beta-cryptoxanthinCryptoxanthinME3650796384256-2560552.4326
beta-sitosterolSitosterolME365080222284C017533054397.3829
bilirubin (E,Z or Z,E)*BilirubinME3650815799469-1265585.2708
biliverdinBiliverdinME3650825353439C005001016583.2551
campesterolCampesterolME365083173183C017892873383.3672
carotene diol (1)Carotene diolME365084--1720568.4276
carotene diol (2)Carotene diolME365085--1904568.4279
carotene diol (3)Carotene diolME365086--1948568.4279
cerotoylcarnitine (C26)*CAR 26:0ME365087--1649540.4986
cetirizineCetirizineME3650882678C077781052389.1627
cholesterolCholesterolME36508911025495C001872707369.3516
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME365090--1057314.2326
decanoylcarnitine (C10)CAR 10:0ME36509110245190-1130316.2482
delta-tocopheroldelta-TocopherolME36509292094C141512259402.3492
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME365093--1392450.3578
dihomo-linolenoyl-choline-ME365094--1424392.3523
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME365095--1436452.3734
docosahexaenoylcarnitine (C22:6)*CAR 22:6ME365096--1349472.3422
docosahexaenoylcholine-ME365097--1378414.3367
eicosenoylcarnitine (C20:1)*CAR 20:1ME365098--1484454.3891
gamma-tocopherol/beta-tocopherolbeta-tocopherolME365099--2384416.3643
hemeHemeME36510026945C000321124616.1762
laurylcarnitine (C12)CAR 12:0ME36510110427569-1235344.2795
lignoceroylcarnitine (C24)*CAR 24:0ME365102--1603512.4673
linolenoylcarnitine (C18:3)*CAR 18:3ME365103--1310422.3265
linoleoylcarnitine (C18:2)*CAR 18:2ME3651046450015-1430424.3421
linoleoylcholine*alpha-LinoleoylcholineME365105--1388366.3367
margaroylcarnitine (C17)*CAR 17:0ME365106--1424414.3578
myristoleoylcarnitine (C14:1)*CAR 14:1ME36510790659872-1316370.2947
myristoylcarnitine (C14)CAR 14:0ME3651086426854-1350372.3108
nervonoylcarnitine (C24:1)*CAR 24:1ME365109--1602510.4517
nonanoylcarnitine (C9)CAR 9:0ME365110--1003302.2326
octadecanedioylcarnitine (C18-DC)*CAR DC18:0ME365111--1227458.3476
octadecenedioylcarnitine (C18:1-DC)*CAR DC18:1ME365112--1180456.332
octanoylcarnitine (C8)CAR 8:0ME365113123701C02838950288.2169
oleoylcarnitine (C18)CAR 18:1ME3651146441392-1423426.3578
oleoylcholineOleoylcholineME365115--1449368.3523
palmitoleoylcarnitine (C16:1)*CAR 16:1ME36511671464547-1357398.3265
palmitoylcarnitine (C16)CAR 16:0ME365117461C029901425400.3421
palmitoylcholinePalmitoylcholineME365118151731-1482342.3367
palmitoyl-sphingosine-phosphoethanolamine (d18:1/1...EPC 18:1;O2/16:0ME365119--2207661.5279
piperinePiperineME365120638024C038821168286.1438
retinalRetinalME365121638015C003761666285.2213
retinol (Vitamin A)RetinolME365122445354C004731636269.2264
solanidineSolanidineME36512365727C065431010398.3418
sphingadienineSphingadienineME3651246449795-1350298.2741
sphinganineSphinganineME3651253126C008361413302.3054
sphingosineSphingosineME3651265353955C003191393300.2897
stearoylcarnitine (C18)CAR 18:0ME3651276426855-1485428.3734
stearoylcholine*StearoylcholineME365128--1520370.368
undecenoylcarnitine (C11:1)CAR 11:1ME365129--1069328.2482
ximenoylcarnitine (C26:1)*CAR 26:1ME365130--1607538.483


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME3651365312435-5555267.233
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME3651375312513-5780295.2643
10-undecenoate (11:1n1)10-Hendecenoic acidME36513814891C139105085.8183.1391
11beta-hydroxyandrosterone glucuronide-ME365139--4209481.2443
12,13-DiHOME12,13-DiHOMEME36514010236635C148295137313.2384
1,2,3-benzenetriol sulfate (2)-ME365134--1709204.9812
13-HODE + 9-HODEHODEME36514143013-5275295.2283
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME36513117903417-5695269.2487
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME36513564960C07326802163.0612
16a-hydroxy DHEA 3-sulfate3beta,16alpha-Dihydroxyandrostenone sulfateME365142--4240383.1534
16-hydroxypalmitateJuniperic acidME36514310466C182185236.2271.2279
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME3651323083779-5993297.2799
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME365144--2844236.0928
1-carboxyethylvaline1-CarboxyethylvalineME365145--2008188.0928
1H-indole-7-acetic acid1H-Indole-7-acetic acidME365146--2862174.0561
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME365147--5483433.2361
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME365148--5516507.2728
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME3651493300276-5570483.2728
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME3651509547101-5800524.2994
21-hydroxypregnenolone disulfate21-HydroxypregnenoloneME365155134595-3935245.0671
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME365151301941-787133.0506
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*2,3-Dihydroxy-5-methylthio-4-pentenoic acidME365152--1156177.0227
2,3-diphosphoglycerate2,3-Diphosphoglyceric acidME365153186004C01159555264.952
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME3651549338-2575153.0193
2-acetamidophenol sulfate2-Acetamidophenol sulfateME365156181671-2251230.0129
2-aminophenol sulfate2-Aminophenyl sulfateME365157181670-1677188.0023
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME365158164623-1800131.0714
2-hydroxyacetaminophen sulfate*2-Hydroxyacetaminophen sulfateME36515986290013-1674246.0078
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME3651605225199-5990327.2905
2-hydroxybehenate2-Hydroxy behenic acidME365161193484-6384355.3218
2-hydroxydecanoate2-Hydroxycapric acidME36516221488-4840187.134
2-hydroxynervonate*Hydroxynervonic acidME3651635312783-6345381.3374
2-hydroxyoctanoate2-Hydroxyoctanoic acidME36516494180-3736.8159.1027
2-hydroxypalmitate2-Hydroxypalmitic acidME36516592836-5511.2271.2279
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME36516611970C058522164.6151.0401
2-hydroxyphytanate*2-Hydroxyphytanic acidME365167189026-5751327.2905
2-hydroxystearate2-Hydroxystearic acidME36516869417C030455695299.2592
2-methoxyacetaminophen glucuronide*2-Methoxyacetaminophen glucuronideME36516914367271-1633356.0987
2-methoxyacetaminophen sulfate*2-Methoxyacetaminophen sulfateME36517086290014-1949260.0234
2-naphthol sulfate2-Naphthyl sulfateME36517174428-3658223.0071
(2 or 3)-decenoate (10:1n7 or n8)Decenoic acidME365133--4990169.1234
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME36517291C114571980165.0557
3-(4-hydroxyphenyl)lactate (HPLA)4-Hydroxyphenyllactic acidME3651739378C036721379181.0506
3,4-methyleneheptanoate-ME365176--3807141.0921
3beta-hydroxy-5-cholestenoateCholestenoic acidME365177165511C173335398415.3218
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*3-Bromo-5-chloro-2,6-dihydroxybenzoic acidME365178--4505264.8909
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acidME365179194501-4000267.1238
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME365180123979-2800239.0925
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME365181188979-975117.0557
3-hydroxybutyroylglycine-ME365182--889160.0615
3-hydroxydecanoate3-Hydroxydecanoic acidME36518326612-4634.7187.134
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME365184151492-1725131.0714
3-hydroxylaurate3-Hydroxydodecanoic acidME36518594216-5175215.1653
3-hydroxyoctanoate3-Hydroxyoctanoic acidME36518626613-3446159.1027
3-hydroxyoleate*-ME365187--5508297.2435
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME365188--1595.5173.9867
3-indoleglyoxylic acid-ME36518973863-2140188.0353
3-indoxyl sulfateIndoxyl sulfateME36519010258-2222.2212.0023
3-methoxycatechol sulfate (1)-ME365191--2163218.9969
3-methyl-2-oxobutyrateKetoisovaleric acidME36519249C001411465115.0401
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME36519347C006712064.2129.0557
3-(methylthio)acetaminophen sulfate*-ME365174--2265276.0006
3-methylxanthine3-MethylxanthineME36519470639C163571700165.0418
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME36517583967-2094311.0707
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME365195107C056292860149.0608
4-acetamidobutanoate4-Acetamidobutanoic acidME36519618189C02946894144.0666
4-acetamidophenylglucuronidep-AcetamidophenylglucuronideME36519783944-1400326.0881
4-acetaminophen sulfateParacetamol sulfateME36519883939C068041792230.0129
4-allylcatechol sulfate-ME365199--3571229.0176
4-allylphenol sulfate4-Allylphenol sulfateME365200--3805213.0227
4-ethylcatechol sulfate-ME365201--3379217.0176
4-ethylphenyl sulfate4-EthylphenolME365202-C136373580201.0227
4-hydroxychlorothalonil4-HydroxychlorothalonilME36520334217-4427244.9082
4-hydroxyhippurate4-Hydroxyhippuric acidME365204151012-1475194.0459
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME365205127C006421361151.0401
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME365206979C011791690179.035
4-methoxyphenol sulfate4-Methoxyphenol sulfateME365207--2412203.002
4-methyl-2-oxopentanoateKetoleucineME36520870C002332170129.0557
4-methylbenzenesulfonateToluene-4-sulfonic acidME3652096101C066772350171.0121
4-methylcatechol sulfate-ME365210--2665203.002
4-methylguaiacol sulfate-ME365211--2978217.0176
4-vinylphenol sulfate4-HydroxystyreneME3652126426766C056273320199.0071
5,6-dihydrothymineDihydrothymineME36521393556C009061637.8127.0513
5,6-dihydrouracilDihydrouracilME365214649C004291120113.0357
5,6-dihydrouridine5,6-DihydrouridineME36521594312-1119245.0779
5alpha-androstan-3alpha,17beta-diol monosulfate (1...-ME365216--4925371.1898
5alpha-androstan-3alpha,17beta-diol monosulfate (2...-ME365217--5080371.1898
5alpha-androstan-3beta,17alpha-diol disulfate5alpha-Androstan-3beta,17alpha-diol disulfateME365218--4215225.0697
5alpha-androstan-3beta,17beta-diol disulfate-ME365219242332C125253880225.0697
5alpha-androstan-3beta,17beta-diol monosulfate (2)-ME365220--4685371.1898
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME365221--3962239.0853
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)-ME365222--5060399.2211
5alpha-pregnan-3beta,20beta-diol monosulfate (1)-ME365223--5180399.2211
5alpha-pregnan-diol disulfate-ME3652245127902-4310239.0853
5-dodecenoate (12:1n7)5-Dodecenoic acidME3652255312378-5224197.1547
5-methyluridine (ribothymidine)RibothymidineME365226445408-1778.1257.0779
5-oxoprolinePyroglutamic acidME3652277405C01879738.5128.0353
6-bromotryptophan6-BromotryptophanME365228--3565280.9931
6-hydroxyindole sulfate6-Hydroxyindole sulfateME365229--2498212.0023
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME3652303014237-965142.051
7-HOCA7alpha-Hydroxy-3-oxo-4-cholestenoic acidME3652313081085C173375288.1429.301
9,10-DiHOME9,10-DiHOMEME3652329966640C148285180313.2384
9-hydroxystearate9-Hydroxy stearic acidME3652339570127-5384299.2592
acesulfameAcesulfameME36523436573-1581161.9867
acisogaAcisogaME365235129397-2297183.1139
aconitate [cis or trans]cis-Aconitic acidME365236--580173.0092
ADpSGEGDFXAEGGGVR*-ME365306--2016806.8185
adrenate (22:4n6)Adrenic acidME3652375497181C165275678331.2643
ADSGEGDFXAEGGGVR*-ME36530416133137-2474766.8353
alpha-hydroxycaproate2-Hydroxyhexanoic acidME36523899824-1920131.0714
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME36523983697C032641840131.0714
androstenediol (3alpha, 17alpha) monosulfate (2)-ME365241--4712369.1741
androstenediol (3alpha, 17alpha) monosulfate (3)-ME365242--5180369.1741
androstenediol (3beta,17beta) disulfate (1)4-Androsten-3beta,17beta-diol disulfateME36524387120982C042953740224.0618
androstenediol (3beta,17beta) disulfate (2)4-Androsten-3beta,17beta-diol disulfateME36524487120982C042954065224.0624
androstenediol (3beta,17beta) monosulfate (1)-ME36524513847309-4535369.1741
androstenediol (3beta,17beta) monosulfate (2)-ME365246--4500369.1741
andro steroid monosulfate C19H28O6S (1)*Dehydroepiandrosterone sulfateME365240-C045553871383.1534
androsterone glucuronideAndrosterone 3-glucuronideME365247114833C111354953465.2494
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME365248159663-5022369.1741
arachidate (20:0)Arachidic acidME36524910467C064256240311.2956
arachidonate (20:4n6)Arachidonic acidME365250444899C002195535303.233
behenate (22:0)*Behenic acidME3652518215C082816745339.3269
benzoateBenzoic acidME365252243C001801750121.0295
beta-citrylglutamateBeta-Citryl-glutamic acidME36525372715786C20775530320.0623
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME36525469362-1027117.0557
bilirubinBilirubinME3652565280352C004864796583.2562
bilirubin (E,E)*BilirubinME3652555315454-4294583.2562
branched chain 14:0 dicarboxylic acid-ME365257--3849257.1758
branched-chain fatty acid 18:0 (2)-ME365258--5634283.2642
branched-chain, straight-chain, or cyclopropyl 10:...Decenoic acidME365259--4805169.1234
branched-chain, straight-chain, or cyclopropyl 10:...-ME365260--4853169.1234
branched-chain, straight-chain, or cyclopropyl 10:...-ME365261--4931169.1234
branched-chain, straight-chain, or cyclopropyl 12:...-ME365262--5261197.1546
butyrate (4:0)Butyric acidME365263264C00246106287.0452
butyrylglycine (C4)N-ButyrylglycineME36526488412-1470144.0666
caprate (10:0)Capric acidME3652652969C015715090.7171.1391
caproate (6:0)Caproic acidME3652668892C015852713.7115.0765
catechol sulfateCatechol sulfateME3652673083879-1906188.9863
C-glycosyltryptophanC-GlycosyltryptophanME36526810981970-1777365.1354
chenodeoxycholateChenodeoxycholic acidME36526910133C025285264391.2854
cholateCholic acidME365270221493C006955165407.2803
cinnamoylglycineCinnamoylglycineME365271709625-3127204.0666
cis-4-decenoate (10:1n6)*4Z-Decenoic acidME3652725312351-4890169.1234
citrateCitric acidME365273311C00158582191.0197
cortisolCortisolME3652745754C007354710361.202
cortisoneCortisoneME365275222786C007624575359.1864
cortolone glucuronide (1)-ME365276--4600541.2654
daidzein sulfate (2)-ME365277--3330333.0076
dehydroepiandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME36527812594C045554745367.1585
delta-CEHC-ME36527911536125-3422249.1132
deoxycholateDeoxycholic acidME365280222528C044835294391.2854
deoxycholic acid (12 or 24)-sulfate*Deoxycholic acidME365281--4580235.1175
deoxycholic acid glucuronide-ME365282--4800567.3175
desmethylnaproxenO-DesmethylnaproxenME36528313393711-3045215.0714
desmethylnaproxen sulfate-ME365284184679-2250295.0282
dihomolinoleate (20:2n6)11Z,14Z-Eicosadienoic acidME3652856439848C165255730307.2643
dihomolinolenate (20:3n3 or 3n6)Eicosatrienoic acidME3652865280581C032425596305.2486
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME3652875282807C165336034335.2956
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME365288445580C064295525327.233
docosapentaenoate (DPA; 22:5n3)DPAME3652896441454C165135571329.2486
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME3652906441454C165135624.5329.2486
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME3652915312556C165345823333.2799
dodecadienoate (12:2)*Dodecadienoic acidME365292--5146195.1391
dodecanedioate (C12)Dodecanedioic acidME36529312736C026782990229.1445
dodecenedioate (C12:1-DC)*Traumatic acidME365294--2700227.1289
dopamine 3-O-sulfateDopamine 3-O-sulfateME365295122136C136901556.2232.0285
DSGEGDFXAEGGGVR*-ME365305--2535731.3168
EDTAEdetic acidME3652966049C00284643291.0834
eicosanedioate (C20-DC)Eicosanedioic acidME36529775502-5200.9341.2697
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME365298446284C064285450301.2173
eicosenedioate (C20:1-DC)*-ME365299--5095339.2541
eicosenoate (20:1n9 or 1n11)cis-Gondoic acidME3653005282768C165265950309.2799
epiandrosterone sulfateEpiandrosteroneME3653019929317-4855369.1741
erucate (22:1n9)cis-Erucic acidME3653025281116C083166355.6337.3112
etiocholanolone glucuronideAndrosterone 3-glucuronideME365303270605-4915465.2494
Fibrinopeptide B (1-13)-ME365307--2482696.7717
gamma-CEHCgamma-CEHCME365308133098-3843263.1289
gamma-glutamylleucinegamma-GlutamylleucineME365309151023-1685259.1299
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME365310111299-1825293.1143
genistein sulfate*-ME365311--3616349.0024
glucuronide of piperine metabolite C17H21NO3 (4)*-ME365312--3992462.177
glutamine conjugate of C6H10O2 (2)*-ME365313--2526241.1194
glycerolGlycerolME365314753C0011675891.0401
glycine conjugate of C10H14O2 (1)*-ME365315--4335222.1136
glyco-beta-muricholateGlyco-beta-muricholic acidME365316--4762464.3018
glycochenodeoxycholateGlycochenodeoxycholic acidME36531712544C054665236.1448.3068
glycochenodeoxycholate 3-sulfateGlycochenodeoxycholic acid 3-sulfateME365318--4820263.6282
glycochenodeoxycholate glucuronide (1)Glycochenodeoxycholic acid 3-glucuronideME365319--4806311.6658
glycocholateGlycocholic acidME36532010140C019215163464.3018
glycocholenate sulfate*Glycocholenate sulfateME365321--4750254.6229
glycodeoxycholateGlycodeoxycholic acidME3653223035026C054645281448.3068
glycodeoxycholate 3-sulfateGlycodeoxycholic acid 3-sulfateME365323--4875263.6282
glycohyocholateGlycohyocholic acidME365324--5020464.3018
glycolithocholateGlycolithocholic acidME365325115245C155575357.1432.3119
glycolithocholate sulfate*Sulfoglycolithocholic acidME36532672222C113015011255.6307
glycoursodeoxycholateGlycoursodeoxycholic acidME36532712310288-5033448.3068
guaiacol sulfateGuaiacol sulfateME36532822473-2344203.002
heptanoate (7:0)Heptylic acidME3653298094C177143670129.0921
hexadecadienoate (16:2n6)Hexadecadienoic acidME365330--5398251.2017
hexadecanedioate (C16)Hexadecanedioic acidME36533110459C196154615285.2071
hexadecenedioate (C16:1-DC)*-ME365332--4380283.1915
hippurateHippuric acidME365333464C015862106.9178.051
histidineHistidineME3653346274C00135755.9154.0622
hydrochlorothiazideHydrochlorothiazideME3653353639C070412046295.9572
hydroquinone sulfateQuinol sulfateME365336161220C005301395188.9863
hyocholateHyocholic acidME36533792805C176495046407.2803
hypoxanthineHypoxanthineME365338790C002621291.2135.0312
indoleacetateIndoleacetic acidME365339802C009542200174.0561
indolelactateIndolelactic acidME36534092904C020432286204.0666
indolepropionate3-Indolepropionic acidME3653413744-2795188.0717
isobutyrylglycine (C4)IsobutyrylglycineME36534210855600-1420144.0666
isoursodeoxycholateIsoursodeoxycholic acidME365343127601C176624809391.2854
isovalerate (C5)Isovaleric acidME36534410430C082621564101.0608
isovalerylglycineIsovalerylglycineME365345546304-1950158.0823
kynurenateKynurenic acidME3653463845C017172224188.0353
laurate (12:0)Lauric acidME3653473893C026795300199.1704
linoleate (18:2n6)Linoleic acidME3653485280450C015955535279.233
linolenate (18:3n3 or 3n6)Octadecatrienoic acidME3653495280934C064265450277.2173
linoleoyl ethanolamideLinoleoyl-EAME3653505283446-6150322.2752
lithocholate sulfate (1)Lithocholic acid sulfateME365351--4811227.12
malateMalic acidME365352525C00149615.6133.0143
margarate (17:0)Margaric acidME36535310465-5731269.2486
metabolonic lactone sulfate-ME365354--4802427.216
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME365356--2873230.9969
methyl glucopyranoside (alpha + beta)Methyl glucoseME365355--1070193.0718
myristate (14:0)Myristic acidME36535711005C064245440227.2017
myristoleate (14:1n5)Myristoleic acidME3653585281119C083225346.9225.186
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME36535969698C058421668151.0513
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME365360161466-2164411.127
N-acetyl-2-aminooctanoate*N-Acetyl-2-aminooctanoic acidME36536195555-3943200.1292
N-acetylaspartate (NAA)N-Acetylaspartic acidME36536265065C01042620.5174.0408
N-acetylleucineN-AcetylleucineME36536370912C027102400172.0979
N-acetylmethionineN-AcetylmethionineME365364448580C027121787190.0543
N-acetylphenylalanineN-AcetylphenylalanineME36536574839C035192597206.0823
N-acetylthreonineN-AcetylthreonineME365366152204-821.6160.0615
N-acetylvalineN-AcetylvalineME36536766789-1704158.0823
naproxenNaproxenME365368156391C015174155229.087
nervonate (24:1n9)*Nervonic acidME3653695281120C083236804365.3425
N-formylmethionineN-FormylmethionineME365370439750C031451543.8176.0387
nonadecanoate (19:0)Nonadecylic acidME36537112591C165356068297.2799
N-palmitoylglycineN-Palmitoyl glycineME365372151008-5580312.2544
N-palmitoylserineN-Palmitoyl serineME3653736453686-5557342.265
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME365374--4676309.2071
octadecanedioate (C18)Octadecanedioic acidME36537570095-5043313.2384
octadecenedioate (C18:1-DC)*-ME365376--4875311.2228
oleate/vaccenate (18:1)Oleic acidME365377--5655281.2486
oleoyl ethanolamideOleoyl-EAME3653785283454-6450324.2908
O-sulfo-L-tyrosineSulfotyrosineME365379514186-990260.0234
oxalate (ethanedioate)Oxalic acidME365380971C0020960388.988
palmitate (16:0)Palmitic acidME365381985C002495618255.233
palmitoleate (16:1n7)Palmitoleic acidME365382445638C083625475253.2173
palmitoyl ethanolamidePalmitoyl-EAME3653834671C165126300298.2752
pantothenate (Vitamin B5)Pantothenic acidME3653846613C008641498.7218.1034
p-cresol sulfatep-Cresol sulfateME3653854615423-2890187.0071
pentadecanoate (15:0)Pentadecylic acidME36538613849C165375521241.2173
perfluorooctanesulfonate (PFOS)Perfluorooctanesulfonic acidME36538774483C181425233498.9302
phenol sulfatePhenyl hydrogen sulfateME36538874426C021802156172.9914
phenylacetatePhenyl acetateME365389999C070862150135.0452
phenylacetylglutaminealpha-N-PhenylacetylglutamineME36539092258C041482330263.1037
phenylalanyltryptophanPhe-TrpME365391134906-4165350.151
phenyllactate (PLA)Phenyllactic acidME3653923848C056072208165.0557
phytanatePhytanic acidME36539326840C016075908311.2956
pregnanediol-3-glucuronidePregnanediol-3-glucuronideME365394123796-5145495.2963
pregnen-diol disulfate*-ME365395--3868238.0775
pregnenediol sulfate (C21H34O5S)*Pregnenolone sulfateME365396--5000397.2054
pregnenetriol disulfate*-ME365397--3504246.0749
pregnenetriol sulfate*-ME365398--4749413.2003
pregnenolone sulfatePregnenolone sulfateME365399105074-5100395.1898
propyl 4-hydroxybenzoate sulfate-ME365400--3971259.0282
pseudouridinePseudouridineME36540115047C020671100243.0623
pyridoxate4-Pyridoxic acidME3654026723C008472185182.0459
stearate (18:0)Stearic acidME3654035281C015305872283.2643
stearidonate (18:4n3)Stearidonic acidME3654045312508C163005395275.2017
sulfate*SulfateME3654081118C0005961696.9601
sulfate of piperine metabolite C16H19NO3 (2)*-ME365405--4112352.086
sulfate of piperine metabolite C16H19NO3 (3)*-ME365406--4200352.086
sulfate of piperine metabolite C18H21NO3 (3)*-ME365407--4630378.1017
tartronate (hydroxymalonate)Hydroxypropanedioic acidME36540945C02287610118.9986
taurochenodeoxycholateTaurochenodeoxycholic acidME365410387316C054655250498.2895
taurocholateTaurocholic acidME3654116675C051225150514.2844
taurocholenate sulfate*Taurocholenate sulfateME365412--4750279.6142
taurodeoxycholateTaurodeoxycholic acidME3654132733768C054635257.4498.2895
taurolithocholate 3-sulfateTaurolithocholic acid sulfateME365414440071C036425027280.6221
tetradecadienedioate (C14:2-DC)*-ME365415--3148253.1445
tetradecadienoate (14:2)*Tetradecadienoic acidME3654165312409-5292223.1704
tetradecanedioate (C14)Tetradecanedioic acidME36541713185-3985257.1758
theophyllineTheophyllineME3654182153C071302356.9179.0575
thymol sulfate-ME365419-C099084410229.054
thyroxineThyroxineME3654205819C018294808775.6794
trans-2-hexenoylglycine-ME365421--2707170.0823
tridecenedioate (C13:1-DC)*-ME365422--3051241.1445
undecanedioate (C11-DC)Undecanedioic acidME36542315816-2440215.1289
urateUric acidME3654241175C00366757.1167.0211
uridineUridineME3654256029C002991457.6243.0623
ursodeoxycholateUrsodeoxycholic acidME36542631401C078805055391.2854
vanillylmandelate (VMA)Vanillylmandelic acidME3654271245C05584941197.0456


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-methylurate1-Methyluric acidME36542869726C163591900181.0367
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)PS 18:0/20:4ME365429--888810.5291
1-stearoyl-2-oleoyl-GPG (18:0/18:1)PG 18:0/18:1ME365430--717775.5495
2,2'-Methylenebis(6-tert-butyl-p-cresol)-ME3654318398-703339.233
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME365432677C040391050133.0506
2,4-dihydroxybutyrate2,4-Dihydroxybutanoic acidME365433192742-1793119.035
2-aminoadipatealpha-Aminoadipic acidME365434469C009563500160.0615
2'-deoxyuridineDeoxyuridineME36543513712C005261100273.0728
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME365436--1258103.0401
2-hydroxyglutarate2-Hydroxyglutaric acidME36543743C026303352.8147.0299
2-hydroxyheptanoate*2-Hydroxy enanthoic acidME3654382750949-925145.087
2-hydroxyhippurate (salicylurate)Salicyluric acidME36543910253C075881123.9194.0459
2-keto-3-deoxy-gluconate2-Dehydro-3-deoxy-D-gluconic acidME365440161227C002041900177.0405
2-ketocaprylate2-Keto-octanoic acidME36544167600-805157.087
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME365442--1543119.035
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME36544310964471-1660119.035
3,4-dihydroxybutyrate3,4-Dihydroxybutyric acidME365444--2204119.035
3,5-dichloro-2,6-dihydroxybenzoic acid3,5-Dichloro-2,6-dihydroxybenzoic acidME365445--693220.9414
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME3654461662C037612850161.0456
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME365447441C010891480103.0401
3-hydroxyhippurate3-Hydroxyhippuric acidME365448450268-1385194.0459
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME36544987C060011619103.0401
3-hydroxysebacate3-Hydroxysebacic acidME3654503017884-2411217.1081
3-methylglutaconate3E-Methylglutaconic acidME3654511551553-270099.0452
4-hydroxy-2-oxoglutaric acid4-Hydroxy-2-oxoglutaric acidME365452599C011273073161.0092
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME36545388299C163661710197.068
5-acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME365454108214C163651424225.0629
allantoinAllantoinME365455204C023501672157.0367
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME36545699823-1052117.0557
alpha-ketobutyrate3-Methyl pyruvic acidME36545758C00109940101.0244
alpha-ketoglutaramate*2-Keto-glutaramic acidME365458--1916144.0302
alpha-ketoglutarate2-Oxoglutaric acidME36545951C000262700145.0143
arabinoseArabinoseME36546066308C002161804.5195.051
arabitol/xylitolArabitolME3654616912C019041932.4151.0612
arabonate/xylonateArabinonic acid/Xylonic acidME365462--2700165.0405
ascorbic acid 2-sulfate-ME36546386484-3042254.9816
ascorbic acid 3-sulfate*-ME36546411425365-2025254.9815
azelate (nonanedioate; C9)Azelaic acidME3654652266C082612520187.0976
caffeic acid sulfate-ME365466--1307258.9918
chiro-inositol1D-chiro-InositolME365467-C198913191.2225.0616
decadienedioic acid (C10:2-DC)-ME365468--2329.7197.0819
dihydrocaffeate sulfate (2)Dihydrocaffeic acid 3-sulfateME365469--1328261.0074
dihydroorotate4,5-Dihydroorotic acidME365470648C003371910157.0255
erythritolErythritolME365471222285C005031491167.0561
erythronate*Erythronic acidME3654722781043-2186135.0299
ethylmalonateEthylmalonic acidME36547311756-2785131.035
fructoseFructoseME3654745984C000952065225.0616
fumarateFumaric acidME365475444972C001223084115.0037
galactonateGalactonic acidME365476128869C008803085195.051
gentisateGentisic acidME3654773469C00628905153.0193
gluconateGluconic acidME36547810690C002572922195.051
glucoseGlucoseME36547979025C000312342225.0616
glucuronateGlucuronic acidME365480444791C001913233.3193.0354
glutarate (C5-DC)Glutaric acidME365481743C004892900131.035
glycerateGlyceric acidME365482752C002582070.4105.0193
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME365483439964C032742430245.0432
guanidinoacetateGuanidoacetic acidME365484763C005812884116.0466
gulonate*Gulonic acidME3654859794176C002572750195.051
heptenedioate (C7:1-DC)*-ME365486--2816157.0506
homocitrullineHomocitrullineME36548765072C024273006.8188.1041
hydantoin-5-propionateHydantoin-5-propionic acidME365488782C055652080171.0411
hypotaurineHypotaurineME365489107812C005192763.4108.0125
imidazole propionateImidazole propanoateME36549070630-2034.9139.0513
lactateLactic acidME365491612C001861468.889.0244
maleateMaleic acidME365492444266C013842640115.0037
maltoseMaltoseME36549310991489C002083329.4387.1144
mannitol/sorbitolSorbitolME3654945780C007942320181.0718
mannonate*Mannonic acidME3654953246006-2736195.051
mannoseMannoseME36549618950C001592200225.0616
methylmalonate (MMA)Methylmalonic acidME365497487C021703078.4117.0193
methylsuccinateMethylsuccinic acidME36549810349-2800131.035
myo-inositolMyo-inositolME365499892C001373506.3225.0616
N6-acetyllysineN6-AcetyllysineME36550092832C027272612.6187.1088
N-acetylalanineN-AcetylalanineME36550188064C028471564.8130.051
N-acetyl-beta-alanineN-Acetyl-beta-alanineME36550276406C010731750130.051
N-acetylglutamateN-Acetylglutamic acidME36550370914C006243106188.0564
N-acetylglutamineN-AcetylglutamineME365504182230C027162140187.0724
N-acetylglycineN-AcetylglycineME36550510972-1780116.0353
N-acetylhistidineN-AcetylhistidineME36550675619C029972088196.0728
N-acetylserineN-AcetylserineME36550765249-2000146.0459
N-acetyltaurineN-AcetyltaurineME365508159864-1249166.018
N-delta-acetylornithineN(5)-Acetyl-ornithineME3655099920500-2719.9173.0932
N-formylanthranilic acidFormylanthranilic acidME365510101399C05653900164.0353
orotateOrotic acidME365511967C002951638.1155.0098
orotidineOrotidineME36551292751-2250287.0521
p-cresol glucuronide*P-Cresol glucuronideME365513154035-1415283.0821
pentose acid*Valeric acidME365514--2180165.0405
perfluorooctanoate (PFOA)Perfluorooctanoic acidME3655159554-685412.9664
phenylpyruvatePhenylpyruvic acidME365516997C00166845163.0401
propionylglycine (C3)PropionylglycineME36551798681-1502.5130.051
pyruvatePyruvic acidME3655181060C00022108387.0088
quinateQuinic acidME3655196508C002962432.9191.0561
quinolinateQuinolinic acidME3655201066C037223000166.0146
ribitolRibitolME3655216912C004741789.6151.0612
ribonateRibonic acidME3655225460677C016852425165.0405
ribulonate/xylulonate/lyxonate*-ME365523--2350165.0405
salicylateSalicylic acidME365524338C00805802137.0242
sebacate (C10-DC)Sebacic acidME3655255192C082772147201.1132
S-methylcysteineMethylcysteineME36552624417-1942134.0281
sphinganine-1-phosphateSphinganine 1-phosphateME365527520-1911380.2571
sphingosine 1-phosphateSphingosine 1-phosphateME3655285283560C061241850378.2415
suberate (C8-DC)Suberic acidME36552910457C082782577.6173.0819
succinateSuccinic acidME3655301110C000423149117.0193
succinimideSuccinimideME36553111439C072732155116.0353
threonateThreonic acidME365532151152C016202384135.0299
uracilUracilME3655331174C001061089.7111.02
vanillactateVanillactic acidME365534160637-1127211.0612
xanthineXanthineME3655351188C003852023151.0262
xyloseXyloseME365536135191C001811727195.051


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