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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 acidME81979975810C058282064-
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME8198006451814-1989-
1-methyladenine1-MethyladenineME81980178821C022162133-
1-methylhistamine1-MethylhistamineME8198023614C051273040-
1-methylhypoxanthine1-MethylhypoxanthineME81980370765-1530-
1-methylnicotinamide1-Methyl nicotinamideME819804457C029181940-
1-ribosyl-imidazoleacetate*Imidazoleacetic acid ribosideME8198055117448C051312006-
2-aminoheptanoate2-Aminoheptanoic acidME819813227939-3160-
2'-deoxyadenosineDeoxyadenosineME81980613730C005592252-
2'-deoxyadenosine 3'-monophosphate-ME8198071467-1240-
2'-deoxyadenosine 5'-monophosphatedAMPME81980812599C003601284-
2'-deoxycytidineDeoxycytidineME81980913711C008812193-
2'-deoxycytidine 5'-monophosphatedCMPME81981013945C00239975-
2'-deoxyguanosine 5'-monophosphate (dGMP)dGMPME81981165059C00362950-
2-dimethylaminoethanolDimethylethanolamineME819814-D077771983-
2-hydroxyglutarate2-Hydroxyglutaric acidME81981543C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME8198166426901-3050-
2'-O-methylcytidine2'-O-MethylcytidineME819812150971-2411-
2-oxoarginine*2-OxoarginineME819817558C037711760-
2-piperidinone2-PiperidinoneME81981812665-1675-
3-amino-2-piperidone3-Amino-2-piperidoneME8198195200225-2065-
3-aminoisobutyrate3-Aminoisobutanoic acidME81982064956C051452190-
3-methylcytidine3-MethylcytidineME819821159649-2176-
3-sulfo-L-alanineCysteic acidME81982272886C00506570-
3-ureidoisobutyrateUreidoisobutyric acidME819823160663C051001207-
3-ureidopropionateUreidopropionic acidME819824111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME81982518189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME819826500C010352320-
4-imidazoleacetateImidazoleacetic acidME81982796215C028352055-
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME8198281136C042942310-
5-aminovalerate5-Aminopentanoic acidME819829138C004312220-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME8198301826C056351893-
5-hydroxylysine5-HydroxylysineME8198311029C167412790-
5-methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME819832440055C035922303-
5-methylcytidine5-MethylcytidineME81983392918-2227-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME819834439176C001702752-
7-methylguanine7-MethylguanineME81983511361C022422175-
acetylcarnitine (C2)CAR 2:0ME8198361C025712282-
acetylcholineAcetylcholineME819837-C019962220-
adenineAdenineME819838190C001472221-
adenosineAdenosineME81983960961C002122169-
adenosine 5'-monophosphate (AMP)AMPME8198406083C000201013-
adipoylcarnitine (C6-DC)CAR DC5:0ME81984171296139-2570-
agmatineAgmatineME819842199C001793057-
alanineAlanineME8198435950C000411700-
alanylleucineAla-LeuME819844259583-3055-
anserineAnserineME819845112072C012622924-
anthranilate2-Aminobenzoic acidME819846227C001082606-
argininate*Argininic acidME819847160437-2150-
arginineArginineME819848232C000622825-
argininosuccinateArgininosuccinic acidME81984916950C034062745-
asparagineAsparagineME8198506267C001521225-
aspartateAspartic acidME8198515960C000491165-
beta-alaninebeta-AlanineME819852239C000991905-
beta-guanidinopropanoate3-Guanidinopropanoic acidME81985367701C030652145-
betaineBetaineME819854247C007191064-
biotinBiotinME819855171548C001202253-
butyrylcarnitine (C4)CAR 4:0ME819856439829C028622860-
butyrylputrescine/isobutyrylputrescine-ME819857--2798-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME8198582572-2085-
carnitineCarnitineME81985910917C003181978-
chlormequat-ME819860--2224-
cholineCholineME819861305C001141961-
choline phosphateCholine phosphateME8198621014C00588700-
citrullineCitrullineME8198639750C003271520-
creatineCreatineME819864586C003001947-
creatinineCreatinineME819865588C007912055-
cystathionineCystathionineME819866439258C022912270-
cysteineCysteineME8198675862C000971475-
cysteine sulfinic acid3-Sulfino-alanineME819868109C00606597-
cysteinylglycineCys-GlyME819869439498C014192132-
cystineCystineME81987067678C004912000-
cytidineCytidineME8198716175C004752124-
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)-ME819872--847-
cytidine 5'-monophosphate (5'-CMP)CMPME8198736131C00055835-
cytosineCytosineME819874597C003802060-
deoxycarnitine3-DehydroxycarnitineME819875134C011812052-
diacetylchitobioseN,N'-DiacetylchitobioseME819876439544C01674790-
diacetylspermidine*-ME81987787485212-2510-
diaminopimelate2,6-Diaminopimelic acidME819878439283C006662569-
dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME8198791879C002681930-
dimethylarginine (SDMA + ADMA)DimethylarginineME819880123831C036262850-
dimethylglycineDimethylglycineME819881673C010261104-
dipicolinate2,6-Pyridinedicarboxylic acidME81988210367-1695-
ergothioneineErgothioneineME8198833032311C05570850-
feruloylputrescineSubaphyllineME8198845281796C104972862-
formiminoglutamateFormiminoglutamic acidME819885439233C004391880-
fructosyllysineFructosyllysineME819886123708-2784-
gamma-glutamylalaninegamma-GlutamylalanineME819889440103-1986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME81988765254-2784-
gamma-glutamylcitrulline*-ME819890--1644-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME8198887015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME81989192865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME819892150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME819893165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME8198947017195-2740-
gamma-glutamylmethioninegamma-GlutamylmethionineME8198957009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME819896111299-2992-
gamma-glutamylserinegamma-Glu-SerME819897--1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME81989876078708-1750-
gamma-glutamyltryptophangamma-GlutamyltryptophanME8198993989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME81990094340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME8199017015683-2700-
glutamateGlutamic acidME819902611C000251500-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME81990368662-2170-
glutamineGlutamineME8199045961C000641291-
glutaminylleucineGln-LeuME81990518218208-3009-
glycerol 3-phosphatesn-Glycero-3-phosphateME819906754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME819907123874C01233659-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME819908439964C03274520-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME819909167572-516-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME81991071920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME8199113081457-577-
glycineGlycineME819912750C000371375-
glycylisoleucineGly-IleME81991388079-3002-
glycylleucineGly-LeuME81991492843C021553059-
glycylvalineGly-ValME81991597417-2734-
guanidinoacetateGuanidoacetic acidME819916763C005811937-
guanineGuanineME819917764C002422032-
hexanoylcarnitine (C6)CAR 6:0ME8199186426853-3358-
histamineHistamineME819919774C003883035-
histidine betaine (hercynine)*HercynineME8199203083620-2094-
histidylalanineHis-AlaME819921351667-3014-
homocitrullineHomocitrullineME81992265072C024271908-
homostachydrine*(S)-HomostachydrineME819923441447C082831750-
hydroxymethylpyrimidine4-Amino-5-hydroxymethyl-2-methylpyrimidineME819924777C012792207-
hypotaurineHypotaurineME819925107812C00519724-
hypoxanthineHypoxanthineME819926790C002621295-
imidazole lactateImidazolelactic acidME819927793C055682040-
imidazole propionateImidazole propanoateME81992870630-2263-
indolin-2-oneIndolin-2-oneME819929321710C123122575-
inosineInosineME8199306021C002941269-
isoleucineIsoleucineME8199316306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME8199326426851-3085-
kynurenineKynurenineME819933161166C003282739-
leucineLeucineME8199346106-2864-
leucylalanineLeu-AlaME819935259321-2801-
leucylglutamine*Leu-GlnME8199364305457-2620-
lysineLysineME8199375962C000472850-
lysylleucineLys-LeuME8199384682588-3370-
malonylcarnitineCAR DC3:0ME81993922833583-2086-
methionineMethionineME8199406137C000732526-
methionine sulfoneMethionine sulfoneME81994169961-1250-
methionine sulfoxideMethionine sulfoxideME819942158980C029891272-
methylphosphateMethanolphosphateME81994313130-544-
mevalonolactoneMevalonolactoneME81994410428-1375-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME81998169698C058421250-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME819982440810C058431260-
N1-methyladenosine1-MethyladenosineME81998327476C024942120-
N1-methylguanosine1-MethylguanosineME81998496373-1980-
N1-methylinosine1-MethylinosineME81998565095-1430-
N1,N10-dicoumaroylspermidine-ME819979--3125-
N1,N12-diacetylspermineN1,N12-DiacetylspermineME819980132680C034133105-
(N(1) + N(8))-acetylspermidineAsparagineME819797--3080-
N2-acetyl,N6-methyllysineN2-Acetyl,N6-methyllysineME819987--2168-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME81998692919-2210-
N6-carboxyethyllysineN(6)-(2-Carboxyethyl)-lysineME81998922283604-2695-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME819990123800-2500-
N6-formyllysine-ME81999170923-1992-
N6-methyladenosineN6-MethyladenosineME819992102175-2264-
N6-methyllysineN(6)-MethyllysineME819993164795C027282831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME819988440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME81995053859791-2100-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME819951193270-2056-
N-acetylarginineN-AcetylarginineME81995467427C025622245-
N-acetylasparagineN-AcetylasparagineME81995599715-785-
N-acetyl-cadaverineN-AcetylcadaverineME819952189087-2385-
N-acetylcitrullineN-AcetylcitrullineME819956656979C155321010-
N-acetylcysteineN-AcetylcysteineME81995712035C068091416-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME819958--715-
N-acetylglucosaminylasparagineAspartylglycosamineME819959123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME81996070914C006241050-
N-acetylglutamineN-AcetylglutamineME819961182230C02716845-
N-acetylhistamineN-AcetylhistamineME81996269602C051352287-
N-acetylhistidineN-AcetylhistidineME81996375619C029972065-
N-acetyl-isoputreanineN-AcetylisoputreanineME819953131802901-2305-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME819964193368-880-
N-acetylneuraminateN-Acetylneuraminic acidME819965439197C00270660-
N-acetylprolineN-Acetyl-prolineME819966322640-1695-
N-acetylputrescineN-AcetylputrescineME819967122356C027142230-
N-acetylserineN-AcetylserineME81996865249-800-
N-alpha-acetylornithineN-AcetylornithineME819969439232C004372000-
N-carbamoylalanineN-CarbamoylalanineME819970426409-950-
N-carbamoylputrescineN-CarbamoylputrescineME819971502C004362015-
N-carboxymethylalanine-ME8199722764308-905-
N-glycolylneuraminate-ME819973123802C03410636-
nicotianamine(R,S,S)-NicotianamineME8199949882882C053241800-
nicotinamideNiacinamideME819995936C001531942-
nicotinamide N-oxideNicotinamide N-oxideME81999672661-877-
nicotinamide ribosideNicotinamide ribosideME819997439924C031502040-
nicotinateNicotinic acidME819998938C002531673-
nicotinate ribonucleosideD-RibosylnicotinateME819999161234C058411536-
N-methylalanineN-MethylalanineME8199755288725C027211580-
N-methyl-GABA4-(Methylamino)butyric acidME81997470703C159872109-
N-methylhydroxyproline**N-Methyl-4-hydroxyprolineME8199769860390-1145-
N-methylprolineN-Methyl-prolineME819977557-1335-
N-monomethylarginineTarginineME819978132862C038842845-
N,N-dimethyl-5-aminovalerateN,N-Dimethyl-5-aminovaleric acidME819947--2290-
N,N-dimethylalanineN,N-DimethylalanineME8199485488191-1370-
N,N-dimethylvaline-ME81994911008044-2186-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME81994514274897-2186-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME819946--2470-
ornithineOrnithineME8200016262C000772800-
o-Tyrosineo-TyrosineME82000091482-2772-
pantetheinePantetheineME820002439322C008312056-
pantothenatePantothenic acidME8200036613C008641667-
phenethylaminePhenylethylamineME8200041001C053323065-
phenylalaninePhenylalanineME8200056140C000792878-
phenylalanylalaninePhe-AlaME8200065488196-2909-
phenylalanylglycinePhe-GlyME82000798207-2898-
phosphatePhosphoric acidME8200081061C00009576-
picolinatePicolinic acidME8200091018C10164910-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)CAR DC7:0ME820010--2773-
pipecolatePipecolic acidME820011849C004082200-
piperidinePiperidineME8200128082C017462500-
pro-hydroxy-proPro-hydroxyProME82001311673055-2128-
prolineProlineME820014145742C001481603-
prolylglycinePro-GlyME8200156426709-2136-
propionylcarnitine (C3)CAR 3:0ME820016107738C030172590-
pterinPterinME82001773000C007151805-
putrescinePutrescineME8200181045C001343027-
pyridoxalPyridoxalME8200191050C002502343-
pyridoxaminePyridoxamineME8200201052C005342975-
pyridoxine (Vitamin B6)PyridoxineME8200211054C003142442-
pyroglutamine*PyroglutamineME820022134508-1900-
quinolinateQuinolinic acidME8200231066C03722845-
riboflavin (Vitamin B2)RiboflavinME820024493570C002552292-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME8200251196C043221528-
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME819798--2340-
sarcosineSarcosineME8200271088C002131280-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME820028616C05382540-
serineSerineME8200295951C000651239-
serotoninSerotoninME8200305202C007802550-
S-methylcysteineMethylcysteineME82002624417-1955-
spermidineSpermidineME8200311102C003153355-
spermineSpermineME8200321103C007503350-
stachydrineStachydrineME820033115244C101721440-
succinylcarnitine (C4-DC)CAR DC4:0ME82003471464481-2291-
taurineTaurineME8200351123C00245660-
thiamin monophosphateThiamine monophosphateME8200373382778C010812378-
thiamin (Vitamin B1)ThiamineME8200361130C003783050-
thioprolineThioprolineME82003893176-1250-
threonineThreonineME8200396288C001881514-
threonylphenylalanineThr-PheME8200404099799-3077-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME8200415810C011571064-
trans-urocanateUrocanic acidME820042736715C007852285-
triethanolamineTriethanolamineME8200437618C067711963-
trigonelline (N'-methylnicotinate)TrigonellineME8200445570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME8200451145C011042100-
trizma acetate2-Amino-2-methylol-propane-1,3-diolME8200466503C071821884-
tryptamineTryptamineME8200471150C003983062-
tryptophanTryptophanME8200486305C000782986-
tryptophylglycineTrp-GlyME820049263471-2930-
tyramineTyramineME8200505610C004832540-
tyrosineTyrosineME8200516057C000822430-
uracilUracilME8200521174C00106827-
ureaUreaME8200531176C00086700-
uridine 5'-monophosphate (UMP)UMPME8200546030C00105590-
valylglutamineVal-GlnME8200555253209-2295-
valylglycineVal-GlyME820056136487-2444-
valylleucineVal-LeuME820057352039-3138-
xanthineXanthineME8200581188C003851032-
xanthurenateXanthurenic acidME8200595699C024702236-


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-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME820069--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME820070--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME820071--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME820072--2226-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME820073--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME820074--2600-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME82007510917802-1547-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME8200769547058-2511-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME820077--1649-
1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3)-ME820060--1941-
1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)*MGDG 18:3/0:0/18:3ME8200615282287C138712046-
1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)*-ME820062--2256-
1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)*-ME8200636535011-2415-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME8200645288075-2006-
1,2-dilinoleoyl-GPE (18:2/18:2)*PE 18:2/18:2ME8200659546812-2083-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME820066452110-2365-
1,2-dipalmitoyl-GPE (16:0/16:0)*PE 16:0/16:0ME820067445468-2498-
1,2-dipalmitoyl-GPG (16:0/16:0)PG 16:0/16:0ME82006811846227-3157-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME820078-C052081460-
1-linolenoyl-GPC (18:3)*LPC 18:3ME820079--1410-
1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:...DGDG 18:2_18:3ME820080--2073-
1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/...MGDG 18:2_18:3ME820081--2209-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME820082--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME82008311988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME82008452925130-1482-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME820085129657-2147-
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*PC 18:1/18:2ME820086--2165-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME8200879546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME82008816081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME8200899547071-1554-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME82009024779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME82009110747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME8200929546800-2198-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME8200936441886-2023-
1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:...DGDG 16:0_18:3ME820094--2278-
1-palmitoyl-2-linolenoyl-galactosylglycerol (16:0/...MGDG 16:0_18:3ME820095--2455-
1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0...DGDG 16:0_18:2ME820096--2498-
1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/1...MGDG 16:0_18:2ME820097--2731-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME8200985287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME8200999546747-2275-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME8201006436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME8201015283496-2509-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME820102--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME820103--2653-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME82010486554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME8201059547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME82010616219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME8201075289133-2424-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME820108--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME8201099546749-2522-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME820110--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME820111--2858-
1-stearoyl-2-oleoyl-GPS (18:0/18:1)PS 18:0/18:1ME8201129547087-3000-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME820113497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME8201149547068-1626-
3-hydroxydecanoylcarnitineCAR 10:0;3OHME820115--961-
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME820116--1406-
3-ketosphinganine3-KetosphinganineME820117631C029341400-
4-cholesten-3-oneCholestenoneME82011891477C005992520-
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME820119--1135-
afromosinAfrormosinME8201205281704C10199991-
alpha-tocopherolalpha-TocopherolME82012114985C024772522-
alpha-tocopherol acetateTocopherol acetateME8201222117C132022702-
alpha-tocotrienolalpha-TocotrienolME8201235282347C141531986-
arachidonoylcarnitine (C20:4)CAR 20:4ME820124--1353-
arachidoylcarnitine (C20)*CAR 20:0ME820126--1512-
arachidoyl ethanolamide (20:0)*Eicosanoyl-EAME8201253787294-1941-
behenoyl ethanolamide (22:0)*Behenoyl-EAME8201273023585-2164-
beta-sitosterolSitosterolME820128222284C017533054-
bilirubin (E,E)*BilirubinME8201295315454-1045-
bilirubin (E,Z or Z,E)*BilirubinME8201305799469-1265-
bilirubin (Z,Z)BilirubinME8201315280352C004861840-
biliverdinBiliverdinME8201325353439C005001016-
campesterolCampesterolME820133173183C017892873-
carotene diol (1)Carotene diolME820134--1720-
carotene diol (2)Carotene diolME820135--1904-
carotene diol (3)Carotene diolME820136--1948-
ceramide (d16:1/24:1, d18:1/22:1)*Cer 40:2;O2ME820137--3850-
ceramide (d18:1/14:0, d16:1/16:0)*Cer 36:1;O2ME820138--2477-
ceramide (d18:1/17:0, d17:1/18:0)*Cer 35:1;O2ME820139--3055-
ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*Cer 38:1;O2ME820140--3920-
ceramide (d18:2/24:1, d18:1/24:2)*Cer 42:3;O2ME820141--3858-
cholesterolCholesterolME82014211025495C001872707-
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME820143--1057-
decanoylcarnitine (C10)CAR 10:0ME82014510245190-1130-
dehydrophytosphingosine*DehydrophytosphingosineME820146--1302-
delta-tocopheroldelta-TocopherolME82014792094C141512259-
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME820148--1436-
D-urobilinD-UrobilinME8201446276321C05795935-
eicosanoylsphingosine (d20:1)*-ME820149--1443-
eicosenoylcarnitine (C20:1)*CAR 20:1ME820150--1484-
ergosterolErgosterolME820151444679C016942420-
erucoyl ethanolamide (22:1)*-ME8201526436482-1939-
fucosterolIsofucosterolME8201535281328C088172688-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME820154--2384-
gamma-tocotrienolgamma-TocotrienolME8201555282349C141551918-
glyciteinGlyciteinME8201565317750C14536700-
heptadecasphingosine (d17:1)C17 SphingosineME8201575283557-1377-
hexadecasphinganine (d16:0)*C16 SphinganineME820158656816C139151300-
hexadecasphingosine (d16:1)*C16 SphingosineME820159--1289-
hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**-ME820160--2056-
laurylcarnitine (C12)CAR 12:0ME82016110427569-1235-
lignoceroyl ethanolamide (24:0)*-ME820162--2445-
linolenoylcarnitine (C18:3)*CAR 18:3ME820165--1310-
linolenoyl ethanolamide-ME8201635283449-1488-
linolenoyl-linolenoyl-glycerol (18:3/18:3) [1]*-ME820164--2229-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*DG 18:2_20:4ME820166--2650-
linoleoylcarnitine (C18:2)*CAR 18:2ME8201716450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME820172--1388-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]*DG 18:2_18:3ME820167--2426-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*DG 18:2_18:3ME820168--2478-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME820169--2720-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*DG 18:2_18:2ME820170--2790-
margaroylcarnitine (C17)*CAR 17:0ME820173--1424-
myristoleoylcarnitine (C14:1)*CAR 14:1ME82017490659872-1316-
myristoylcarnitine (C14)CAR 14:0ME8201756426854-1350-
N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH...-ME820176--2692-
N-palmitoyl-phytosphingosine (t18:0/16:0)Cer 18:0;O3/16:0ME82017710506988-2632-
N-palmitoyl-sphingadienine (d18:2/16:0)*Cer 18:2;O2/16:0ME820178--2490-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME8201795283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME8201805283564-2893-
N-stearoyl-phytosphingosine (t18:0/18:0)*-ME8201819898642-3020-
N-stearoyl-sphinganine (d18:0/18:0)*Cer 18:0;O2/18:0ME8201825283573-3526-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME8201835283565-3392-
octadecanedioylcarnitine (C18-DC)*CAR DC18:0ME820184--1227-
octadecenedioylcarnitine (C18:1-DC)*CAR DC18:1ME820185--1180-
octanoylcarnitine (C8)CAR 8:0ME820186123701C02838950-
oleoylcarnitine (C18:1)CAR 18:1ME8201896441392-1423-
oleoylcholineOleoylcholineME820190--1449-
oleoyl ethanolamideOleoyl-EAME8201875283454-1661-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME820188--3223-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME82019171464547-1357-
palmitoylcarnitine (C16)CAR 16:0ME820196461C029901425-
palmitoylcholinePalmitoylcholineME820197151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME8201929939965-2290-
palmitoyl ethanolamidePalmitoyl-EAME8201934671C165121643-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*DG 16:0_18:2ME820195--3197-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME8201949939941-2168-
pentadecanoylcarnitine (C15)*CAR 15:0ME820198--1362-
phytosphingosinePhytosphingosineME820199122121C121441367-
protoporphyrin IXProtoporphyrinME8202004971C021911417-
retinol (Vitamin A)RetinolME820201445354C004731636-
solanidineSolanidineME82020265727C065431010-
sphingadienineSphingadienineME8202036449795-1350-
sphinganineSphinganineME8202043126C008361413-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME820205--3033-
sphingosineSphingosineME8202065353955C003191393-
stearoylcarnitine (C18)CAR 18:0ME8202086426855-1485-
stearoylcholine*StearoylcholineME820209--1520-
stearoyl ethanolamideStearoyl-EAME82020727902-1787-
stigmastadienoneSpinasteroneME8202106442194-2688-
stigmasterolStigmasterolME8202115280794C054422875-
undecenoylcarnitine (C11:1)CAR 11:1ME820212--1069-


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 acidME8202625312435-5555-
10-hydroxystearateRosilic acidME8202639561835-5370-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME8202645312513-5780-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME820235--6285-
1,1-kestotetraose-ME820232166775-1381-
12,13-DiHOME12,13-DiHOMEME82026610236635C148295137-
12(13)-EpOME12(13)-EpOMEME8202655283014C148265323-
1,2,3-benzenetriol sulfate (2)-ME820233--1709-
12-dehydrocholate12-Ketochenodeoxycholic acidME82026794235-4871-
12-ketolithocholate12-Ketolithocholic acidME8202683080612-5130-
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME820213151014-5499-
13-HODE + 9-HODEHODEME820269--5275-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME820214--5695-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME82023464960C07326802-
16-hydroxypalmitateJuniperic acidME82027010466C182185236.2-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME8202153083779-5993-
18-methylnonadecanoate (i20:0)Isoarachidic acidME8202714383090-6170-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME82023642607465-5874-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME820237--2844-
1-kestose1-KestoseME820238440080C036611054-
1-linoleoyl-digalactosylglycerol (18:2)*-ME8202395317594-5820-
1-linoleoyl-galactosylglycerol (18:2)*-ME8202405320254-5966-
1-linoleoylglycerol (18:2)MG 18:2ME8202445283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME820241--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME820242--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME820243--5494-
1-methylguanine1-MethylguanineME82024570315-1643-
1-myristoylglycerol (14:0)MG 16:3ME82024679050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME8202495283468-6650-
1-oleoyl-GPA (18:1)LPA 18:1/0:0ME8202475497152-5615-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME820248--5610-
1-palmitoyl-digalactosylglycerol (16:0)*-ME820250--5979-
1-palmitoyl-galactosylglycerol (16:0)*1-Palmitoyl-galactosylglycerolME82025110413348-6161-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME82025614900-6550-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME8202526419701C040365600-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME8202533300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME820254--5564-
1-palmitoyl-GPS (16:0)*LPS 16:0/0:0ME8202559547100-5572-
1-pentadecanoylglycerol (15:0)MG 15:0ME820257190750-6200-
1-stearoyl-GPA (18:0)LPA 18:0/0:0ME82025889567-5829-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME820259--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME820260--5794-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME8202619547101-5800-
2-aminophenol sulfate2-Aminophenyl sulfateME820276181670-1677-
2'-deoxyguanosineDeoxyguanosineME820272187790C003301700-
2'-deoxyinosineDeoxyinosineME82027365058C055121688-
2'-deoxyuridineDeoxyuridineME82027413712C005261586-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME820277164623-1800-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME8202785225199-5990-
2-hydroxybehenate2-Hydroxy behenic acidME820279193484-6384-
2-hydroxydecanoate2-Hydroxycapric acidME82028021488-4840-
2-hydroxynervonate*Hydroxynervonic acidME8202815312783-6345-
2-hydroxypalmitate2-Hydroxypalmitic acidME82028292836-5511.2-
2-hydroxysebacate2-Hydroxy-decanedioic acidME820283128458-1324-
2-hydroxystearate2-Hydroxystearic acidME82028469417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME8202855365676-6250-
2-methylcitrate/homocitrateHomocitric acidME820286--575-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME8202875319879-6500-
2'-O-methyluridine2'-O-MethyluridineME820275102212-1831-
(2 or 3)-decenoate (10:1n7 or n8)Decenoic acidME820216--4990-
2-oxindole-3-acetate2-Oxindole-3-acetateME8202883080590-2076-
2-palmitoyl-digalactosylglycerol (16:0)*-ME820289--5890-
2-palmitoyl-galactosylglycerol (16:0)*-ME820290--6060-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME820292123409-6400-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME82029115061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME820293--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME82029591C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME820296187488-1294-
3,4-dihydroxybenzoateProtocatechuic acidME82029472C00230729-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME82029710394C017441670-
(3'-5')-adenylyladenosine*ApAME82021794231-2173-
(3'-5')-adenylylcytidineApCME82021810875494-1920-
(3'-5')-adenylylguanosine*ApGME820219444337-1980-
(3'-5')-adenylyluridineApUME820220112074-2002-
(3'-5')-cytidylyladenosineCpAME82022191519-1754-
(3'-5')-cytidylylcytidine*CpCME82022294237-1472-
(3'-5')-cytidylylguanosineCpGME82022365101-1537-
(3'-5')-cytidylyluridine*CpUME820224--1522-
(3'-5')-guanylyladenosine*GpAME820225--1950-
(3'-5')-guanylylcytidineGpCME820226107595-1670-
(3'-5')-guanylyluridineGpUME820227--1772-
(3'-5')-uridylyladenosineUpAME820228273124-1871-
(3'-5')-uridylylcytidine*UpCME820229--1591-
(3'-5')-uridylylguanosineUpGME820230107394-1637-
(3'-5')-uridylyluridineUpUME820231102258-1688-
3-acetylphenol sulfate3-Acetylphenol sulfateME820298--2477-
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME82031992997-5205-
3-dehydrocholate3-Dehydrocholic acidME820299159655-5050-
3-dehydrodeoxycholate3-Ketodeoxycholic acidME820300160738-5235-
3-deoxyoctulosonate-ME8203014636210-654.9-
3-formylindole1H-Indole-3-carboxaldehydeME82030210256C084933709-
3-hydroxybehenate*3-Hydroxy behenic acidME8203035282921-6290-
3-hydroxydecanoate3-Hydroxydecanoic acidME82030426612-4634.7-
3-hydroxydodecanedioate*3-Hydroxy-dodecanedioic acidME82030516663321-2252-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME820306151492-1725-
3-hydroxylaurate3-Hydroxydodecanoic acidME82030794216-5175-
3-hydroxymargaroylglycine-ME82030810545348-5555-
3-hydroxymyristate3-Hydroxytetradecanoic acidME82030916064-5335-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME82031026613-3446-
3-hydroxypalmitate3-Hydroxyhexadecanoic acidME820311301590-5476-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME820312--1595.5-
3-hydroxysebacate3-Hydroxysebacic acidME8203133017884-1282-
3-hydroxystearate3-Hydroxystearic acidME8203145282907-5674-
3-indoleglyoxylic acid-ME82031573863-2140-
3-indoxyl sulfateIndoxyl sulfateME82031610258-2222.2-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME82031747C006712064.2-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME820318107C056292860-
4-acetylphenol sulfate4-Acetylphenyl sulfateME8203204684006-2375-
4-chlorobenzoic acid4-Chlorobenzoic acidME820321--3015-
4-hydroxybenzoate4-Hydroxybenzoic acidME820322135C00156820-
4-hydroxycinnamatecis-p-Coumaric acidME820323637542C008111457-
4-hydroxycinnamate sulfate4-Hydroxycinnamate sulfateME8203246070438-1000-
4-hydroxyhippurate4-Hydroxyhippuric acidME820325151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME820326127C006421361-
4-hydroxyphenylacetate sulfate-ME820327--867-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME820328979C011791690-
4-methyl-2-oxopentanoateKetoleucineME82032970C002332170-
4-methylthio-2-oxobutanoate2-Oxo-4-methylthiobutanoic acidME820330473C011801635-
4-thiouracil4-ThiouracilME8203312734394-1345-
5,6-dihydrouridine5,6-DihydrouridineME82033294312-1119-
5-dodecenoate (12:1n7)5-Dodecenoic acidME8203335312378-5224-
5-methyluridine (ribothymidine)RibothymidineME820334445408-1778.1-
5-oxoprolinePyroglutamic acidME8203357405C01879738.5-
6-beta-hydroxylithocholateMurideoxycholic acidME8203365283821C155154830-
6-oxolithocholate6-Ketolithocholic acidME820337164960-5033-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME8203383014237-965-
7,12-diketolithocholate7,12-Diketolithocholic acidME8203393080560-4215-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME8203403081085C173375288.1-
7-ketodeoxycholate7-Ketodeoxycholic acidME820341188292-4821-
7-ketolithocholate7-Ketolithocholic acidME820342444262-5082-
8-hydroxyoctanoate8-Hydroxyoctanoic acidME82034369820-2300-
9,10-DiHOME9,10-DiHOMEME8203449966640C148285180-
adenosine-2',3'-cyclic monophosphate2',3' cyclic AMPME8203472024C023531793-
adenosine 3',5'-cyclic monophosphate (cAMP)3',5' cyclic AMPME8203456076C005751952.2-
adenosine 3'-monophosphate (3'-AMP)3'-AMPME82034641211C013671245-
adrenate (22:4n6)Adrenic acidME8203485497181C165275678-
alpha-CEHC glucuronide*-ME820349134819285-2616-
alpha-CEHC glycine*-ME820350--4076-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME82035183697C032641840-
alpha-muricholatealpha-Muricholic acidME8203523083761C176474765-
ampicillinAmpicillinME820353--3322-
apigeninApigeninME8203545280443C014773845-
arachidate (20:0)Arachidic acidME82035510467C064256240-
arachidonate (20:4n6)Arachidonic acidME820356444899C002195535-
azelate (C9-DC)Azelaic acidME8203572266C082611276-
behenate (22:0)*Behenic acidME8203588215C082816745-
benzoateBenzoic acidME820359243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME82036072715786C20775530-
beta-muricholatebeta-Muricholic acidME8203615283853C177264794-
biopterinBiopterinME820362445040C063131398-
branched chain 14:0 dicarboxylic acid**-ME820363--3849-
branched-chain, straight-chain, or cyclopropyl 12:...-ME820364--5261-
butyrate/isobutyrate (4:0)Butyric acidME820365264C002461062-
butyrylglycine-ME82036688412-1470-
caprate (10:0)Capric acidME8203672969C015715090.7-
caproate (6:0)Caproic acidME8203688892C015852713.7-
caprylate (8:0)Caprylic acidME820369379C064234362-
catechol sulfateCatechol sulfateME8203703083879-1906-
chenodeoxycholateChenodeoxycholic acidME82037110133C025285264-
chenodeoxycholic acid sulfate (1)Chenodeoxycholic acid sulfateME820372--4531-
chenodeoxycholic acid sulfate (3)Chenodeoxycholic acid sulfateME820373--4940-
chlorogenateChlorogenic acidME8203745315832-1732-
cholateCholic acidME820375221493C006955165-
cholate sulfate-ME820376--4557-
chrysoeriol (3'-O-methylluteolin)ChrysoeriolME8203775280666C042933870-
cinnamoylglycineCinnamoylglycineME820378709625-3127-
cis-4-decenoate (10:1n6)*4Z-Decenoic acidME8203795312351-4890-
citrateCitric acidME820380311C00158582-
daidzeinDaidzeinME8203815281708C102083566-
daidzein 7-O-glucuronideDaidzein 7-O-glucuronideME82038211316354-2580-
daidzein sulfate (1)-ME820383--2843-
daidzein sulfate (2)-ME820384--3330-
daidzin (daidzein 7-O-glucoside)DaidzinME820385107971C102163217-
dehydrolithocholateDehydrolithocholic acidME820386159623-5360-
deoxycholateDeoxycholic acidME820387222528C044835294-
digalactosylglycerol*GalactosylglycerolME820388--781-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME8203896439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME8203905280581C032425596-
dihydrocaffeate sulfate (2)-ME82039149844181-930-
dihydroferulateDihydroferulic acidME82039214340-1928-
dihydroferulic acid sulfateDihydroferulic acid 4-sulfateME820393187489-1310-
diosmin (diosmetin 7-rutinoside)DiosminME8203945702226-3905-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME8203955282807C165336034-
docosadioate (C22-DC)Docosanedioic acidME820396244872C196255291.8-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME820397445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME8203986441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME8203996441454C165135624.5-
docosatrienoate (22:3n6)*Docosatrienoic acidME820400--5850-
dodecadienoate (12:2)*Dodecadienoic acidME820401--5146-
dodecanedioate (C12-DC)Dodecanedioic acidME82040212736C026782990-
dodecenedioate (C12:1-DC)*Traumatic acidME820403--2700-
eicosanedioate (C20-DC)Eicosanedioic acidME82040475502-5200.9-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME820405446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME8204065282768C165265950-
enterodiolEnterodiolME820407123725-4327-
enterolactoneEnterolactoneME82040810685477-4515-
enterolactone sulfate-ME820409--3746-
equolEquolME82041091469C141314565-
equol sulfate-ME820411--3630-
erucate (22:1n9)cis-Erucic acidME8204125281116C083166355.6-
erythroseErythroseME82041394176C01796780-
ethyl alpha-glucopyranoside-ME820414428040-1576-
ethyl beta-glucopyranoside-ME820415121667-1519-
ferulatetrans-Ferulic acidME820416445858C014941755-
ferulic acid 4-sulfateFerulic acid 4-sulfateME8204176305574-1200-
ferulylglycine (1)-ME820418--2239-
ferulylglycine (2)-ME820419--2172-
flavin adenine dinucleotide (FAD)FADME820420643975C000162425-
flavin mononucleotide (FMN)FMNME820421710C000612390-
Flavone derivative C26H28O14 (1)*-ME820422--2186-
Flavone derivative C26H28O14 (2)*-ME820423--2234-
Flavone derivative C26H28O14 (3)*-ME820424--2289-
Flavone derivative C26H28O14 (4)*-ME820425--2397-
Flavone derivative C26H28O14 (5)*-ME820426--2457-
Flavone derivative C26H28O14 (6)*-ME820427--2510-
Flavone derivative C26H28O14 (7)*-ME820428--2567-
folateFolic acidME8204296037C005041467-
fructose 1,6-diphosphate/glucose 1,6-diphosphate/m...Fructose 1,6-bisphosphateME820430--551-
gamma-CEHC glycine*-ME820431--3900-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME82043214253342-1600-
gamma-glutamylleucinegamma-GlutamylleucineME820433151023-1685-
genisteinGenisteinME8204345280961C065633754-
genistein glucuronide*-ME820435--2895-
genistein sulfate*-ME820436--3616-
glycerolGlycerolME820437753C00116758-
glycitein glucuronide (2)*-ME820438--2733-
glycitein sulfate (2)-ME820439--3400-
glyco-beta-muricholate**Glyco-beta-muricholic acidME820440--4762-
glycocholateGlycocholic acidME82044110140C019215163-
glycocholate sulfate-ME820442--4560-
guanosineGuanosineME8204436802C003871662-
guanosine-2',3'-cyclic monophosphate2',3' cyclic GMPME82044692823C061941480-
guanosine 3'-monophosphate (3'-GMP)Guanosine 3'-monophosphateME8204443522-773.9-
guanosine 5'- monophosphate (5'-GMP)GMPME8204456804C00144653.2-
heptadecanedioate (C17-DC)-ME8204473083765-4869-
heptanoate (7:0)Heptylic acidME8204488094C177143670-
hexadecadienoate (16:2n6)Hexadecadienoic acidME82044913932172-5398-
hexadecanedioate (C16-DC)Hexadecanedioic acidME82045010459C196154615-
hexadecatrienoate (16:3n3)7,10,13-Hexadecatrienoic acidME8204515312428-5330-
hexadecenedioate (C16:1-DC)*-ME820452--4380-
hippurateHippuric acidME820453464C015862106.9-
histidineHistidineME8204546274C00135755.9-
hydroquinone sulfateQuinol sulfateME820455161220C005301395-
hydroxy-undecanedioate (OH-C11:0-DC)*-ME820456--1482-
hyocholateHyocholic acidME82045792805C176495046-
indole-3-carboxylateIndole-3-carboxylic acidME82045969867C198371710-
indoleacetateIndoleacetic acidME820460802C009542200-
indoleacetylglycineN-IndoleacetylglycineME820461446640-2610-
indoleacrylateIndoleacrylic acidME82046215030923-2511-
indolelactateIndolelactic acidME82046392904C020432286-
indolepropionate3-Indolepropionic acidME8204643744-2795-
inositol hexakisphosphate-ME820465890C01204527-
inositol pentakisphosphate-ME820466--522-
inositol trisphosphate-ME820467--541-
isobutyrylglycineIsobutyrylglycineME82046810855600-1420-
isohyodeoxycholateIsohyodeoxycholic acidME8204695283822-4980-
isoleucylglycineIle-GlyME820470342532-1992-
isovalerate (i5:0)Isovaleric acidME82047110430C082621564-
isovalerylglycineIsovalerylglycineME820472546304-1950-
I-urobilinogenMesobilirubinogenME82045826818C057904190-
kynurenateKynurenic acidME8204733845C017172224-
lactobacillic acidLactobacillic acidME82047410417-5822-
laurate (12:0)Lauric acidME8204753893C026795300-
leucylglycineLeu-GlyME82047679070-2050-
linoleate (18:2n6)Linoleic acidME8204775280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]gamma-Linolenic acidME8204785280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME8204795283446-6150-
lithocholateLithocholic acidME8204809903C039905372-
malateMalic acidME820481525C00149615.6-
margarate (17:0)Margaric acidME82048210465-5731-
myristate (14:0)Myristic acidME82048311005C064245440-
myristoleate (14:1n5)Myristoleic acidME8204845281119C083225346.9-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME820507161466-2164-
N6-succinyladenosineSuccinyladenosineME820508165243-940-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME8204855255C12270575.3-
N-acetyl-beta-glucosaminylamineN-Acetyl-beta-glucosaminylamineME820486439454C01239759-
N-acetylisoleucineN-AcetylisoleucineME820487306109-2325-
N-acetylkynurenine (2)N-AcetylkynurenineME820488--2378-
N-acetylleucineN-AcetylleucineME82048970912C027102400-
N-acetylmethionineN-AcetylmethionineME820490448580C027121787-
N-acetylmuramateN-Acetylmuramic acidME8204915462244C02713860-
N-acetylphenylalanineN-AcetylphenylalanineME82049274839C035192597-
N-acetylpyrralineDehydroepiandrosteroneME820493--2545-
N-acetyltaurineN-AcetyltaurineME820494159864-800-
N-acetylthreonineN-AcetylthreonineME820495152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME820496700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME82049768310-1680-
N-acetylvalineN-AcetylvalineME82049866789-1704-
naringeninNaringeninME820509932C005093437-
N-butyryl-isoleucine-ME820499--3425-
N-butyryl-leucine-ME820500--3470-
N-delta-acetylornithineN(5)-Acetyl-ornithineME8205019920500-858-
nervonate (24:1n9)*Nervonic acidME8205105281120C083236804-
N-formylmethionineN-FormylmethionineME820502439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME820503759256-2360-
N-linoleoylglycine-ME8205046433346-5510-
N-linoleoyltaurine*NATaurine 18:2(9Z,12Z)ME820505--5505-
nonadecanoate (19:0)Nonadecenoic acidME82051112591C165356068-
N-palmitoylglycine-ME820506151008-5580-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME820513--4676-
octadecanedioate (C18-DC)Octadecanedioic acidME82051470095-5043-
octadecenedioate (C18:1-DC)-ME820515--4875-
oleate/vaccenate (18:1)Oleic acidME820516--5655-
O-sulfo-L-tyrosineSulfotyrosineME820512514186-990-
oxalate (ethanedioate)Oxalic acidME820517971C00209603-
palmitate (16:0)Palmitic acidME820519985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME820520445638C083625475-
pantethine-ME820521452306C126613590-
pentadecanoate (15:0)Pentadecylic acidME82052213849C165375521-
phenol sulfatePhenyl hydrogen sulfateME82052374426C021802156-
phenylacetatePhenyl acetateME820524999C070862150-
phenylacetylglutaminealpha-N-PhenylacetylglutamineME82052592258C041482330-
phenylacetyltaurine-ME8205262179693-2494-
phenyllactate (PLA)Phenyllactic acidME8205273848C056072208-
phenylpyruvatePhenylpyruvic acidME820528997C001662515-
p-hydroxybenzaldehyde4-HydroxybenzaldehydeME820518126C006332040-
pseudouridinePseudouridineME82052915047C020671100-
pyridoxate4-Pyridoxic acidME8205306723C008472185-
pyrralinePyrralineME820531122228-2304-
raffinoseRaffinoseME82053210542C00492978-
saccharinSaccharinME8205335143D010852000-
sebacate (C10-DC)Sebacic acidME8205345192C082771788-
sinapateSinapic acidME820535637775C004821973-
soyasaponin ISoyasaponin IME820536122097C089835163-
soyasaponin IISoyasaponin IIME820537171435C120815175-
soyasaponin IIISoyasaponin IIIME820538--5176-
stearate (18:0)Stearic acidME8205395281C015305872-
sulfate*SulfateME8205401118C00059616-
syringic acidSyringic acidME82054110742C108331450-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME82054245C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME820543168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME820544387316C054655250-
taurochenodeoxycholic acid (7 or 27)-sulfate-ME820545--4928-
taurocholateTaurocholic acidME8205466675C051225150-
taurocholenate sulfate*Taurocholenate sulfateME820547--4750-
taurodeoxycholateTaurodeoxycholic acidME8205482733768C054635257.4-
taurohyodeoxycholic acidTaurohyodeoxycholic acidME820549119046-5073-
tauroursodeoxycholateTauroursodeoxycholic acidME8205509848818-5025-
tetradecadienoate (14:2)*Tetradecadienoic acidME8205515312409-5292-
tetradecanedioate (C14-DC)Tetradecanedioic acidME82055213185-3985-
thymidineThymidineME8205535789C002141963.7-
thymidine 5'-monophosphateTMPME8205549700C00364883-
thymineThymineME8205551135C001781654-
tyrosolTyrosolME82055610393C060442716-
tyrosylglycineTyr-GlyME820557259323-1635-
undecanedioate (C11-DC)Undecanedioic acidME82055815816-2440-
urateUric acidME8205591175C00366757.1-
uridineUridineME8205606029C002991457.6-
uridine-2',3'-cyclic monophosphate2',3' cyclic UMPME820562439715C023551090-
uridine 3'-monophosphate (3'-UMP)3'-UMPME820561101543C01368750-
ursocholateUrsocholic acidME820563--4648-
ursodeoxycholateUrsodeoxycholic acidME82056431401C078805055-
valerate (5:0)Valeric acidME8205657991C008031718-
valerylglycine-ME8205664737557-2071-
valineValineME8205676287C00183909.4-
vanillactateVanillactic acidME820568160637-1625-
vanillateVanillic acidME8205698468C066721100-
vanillic acid glycine-ME8205703083688-1682-
vanillic alcohol sulfate-ME820571--1808-
vanillin sulfate-ME820572--2242-
xanthosineXanthosineME82057364959C017621075-


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
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME820574301941-1318-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME820575677C040391050-
2,4,6-trihydroxybenzoate2,4,6-Trihydroxybenzoic acidME82057666520-781-
2,4-dihydroxybutyrate2,4-Dihydroxybutanoic acidME820577192742-1793-
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME8205789338-729-
2-hydroxy-4-(methylthio)butanoic acid2-Hydroxy-4-(methylthio)butanoic acidME820579--1065-
2-hydroxyadipate2-Hydroxyadipic acidME820580193530C023603000-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME820581--1258-
2-hydroxyheptanoate*2-Hydroxy enanthoic acidME8205822750949-925-
2-hydroxylignocerate*Cerebronic acidME820583102430C17873710-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME82058411970C05852858.6-
2-isopropylmalate2-Isopropylmalic acidME82058577C025042605-
2-keto-3-deoxy-gluconate2-Dehydro-3-deoxy-D-gluconic acidME820586161227C002041900-
2-O-methylascorbic acid2-O-Methylascorbic acidME82058799779-1512-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME82058813120901-1543-
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME82058910964471-1660-
3,4-dihydroxybutyrate3,4-Dihydroxybutyric acidME820590--2204-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME8205939378C036721390.6-
3,5-dihydroxybenzoic acid3,5-Dihydroxybenzoic acidME8205917424-1500-
3,5-dihydroxyphenylpropionate-ME820592161525-1420-
3-dehydroshikimate3-DehydroshikimateME82059480C026371962-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME8205951662C037612850-
3-hydroxyadipate*3-Hydroxy-adipic acidME820596151913-3131-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME820597441C010891480-
3-hydroxyphenylacetate3-Hydroxyphenylacetic acidME82059812122C055931220-
3-hydroxysuberate3-Hydroxysuberic acidME82059922328017-3000-
3-methyl-2-oxobutyrateKetoisovaleric acidME82060049C00141911-
3-methyladipate3-Methyladipic acidME82060112292-2865-
3-methylglutaconate3E-Methylglutaconic acidME8206021551553-2700-
3-methylglutarate/2-methylglutarateMethylglutaric acidME820603--2832-
adipate (C6-DC)Adipic acidME820604196C061043000-
allantoic acidAllantoic acidME820605203C004992960-
allantoinAllantoinME820606204C023501672-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME82060799823-1052-
alpha-ketoglutaramate*2-Keto-glutaramic acidME82060848-1916-
alpha-ketoglutarate2-Oxoglutaric acidME82060951C000262700-
arabinoseArabinoseME82061066308C002161804.5-
arabitol/xylitolArabitolME820611--1932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME820612--2700-
ascorbic acid 2-sulfate-ME82061386484-3042-
ascorbic acid 3-sulfate*-ME82061411425365-2025-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME82061569362-1149.8-
caffeic acid sulfate-ME820616--1307-
chiro-inositol1D-chiro-InositolME820617-C198913191.2-
cis-urocanateUrocanic acidME8206181549103-1195-
citraconate/glutaconateCitraconic acid/Glutaconic acidME820619--2600-
cysteine s-sulfateCysteine-S-sulfateME820620115015C058242273-
cytidine 2',3'-cyclic monophosphate2',3' cyclic CMPME820621417654C023542368-
dihydroorotate4,5-Dihydroorotic acidME820622648C003371910-
dimethylmalonic acidDimethylmalonic acidME82062311686-2702-
erythritolErythritolME820624222285C005031491-
erythronate*Erythronic acidME8206252781043-2186-
ethylmalonateEthylmalonic acidME82062611756-2785-
fructoseFructoseME8206275984C000952065-
fumarateFumaric acidME820628444972C001223084-
galactonateGalactonic acidME820629128869C008803085-
galactosylglycerolGalactosylglycerolME82063016048618C054012518-
galacturonateGalacturonic acidME82063184740C083483527.2-
gentisateGentisic acidME8206323469C00628905-
gluconateGluconic acidME82063310690C002572922-
glucoseGlucoseME8206345793C000312342-
glucose 6-phosphateGlucose 6-phosphateME8206355958C006684537-
glucuronateGlucuronic acidME820636444791C001913233.3-
glutarate (C5-DC)Glutaric acidME820637743C004892900-
glycerateGlyceric acidME820638752C002582070.4-
gulonate*Gulonic acidME820639152304C002572750-
homoserineHomoserineME82064012647C002632875.8-
hydantoin-5-propionateHydantoin-5-propionic acidME820641782C055652080-
isocitric lactoneIsocitric acid lactoneME82064298259-2970-
lactateLactic acidME820643612C001861469-
maleateMaleic acidME820644444266C013842640-
malonateMalonic acidME820645867C003833447-
maltoseMaltoseME82064610991489C002083329.4-
maltotetraoseMaltotetraoseME820647446495C020525000-
maltotrioseMaltotrioseME820648439586C018354286.4-
mannitol/sorbitolSorbitolME8206495780C007942320-
mannonate*Mannonic acidME8206503246006-2736-
mannoseMannoseME82065118950C001592200-
methylmalonate (MMA)Methylmalonic acidME820652487C021703078.4-
methylsuccinateMethylsuccinic acidME82065310349-2800-
mevalonateMevalonic acidME820654439230C021041462-
myo-inositolMyo-inositolME820655892C001373506.3-
N2-acetyllysineN(2)-AcetyllysineME82066192907C129893372.6-
N2,N6-diacetyllysineN,N'-Diacetyl-lysineME82066091827-1554-
N6-acetyllysineN6-AcetyllysineME82066292832C027272612.6-
N-acetylalanineN-AcetylalanineME82065688064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME82065765065C010423143-
N-carbamoylaspartateN-Carbamoylaspartic acidME82065893072C004383800-
N-formylanthranilic acidFormylanthranilic acidME820659101399C05653900-
orotateOrotic acidME820663967C002951638.1-
orotidineOrotidineME82066492751-2250-
pantoate(R)-Pantoic acidME820665439251C005221100-
pentose acid*Valeric acidME820666--2180-
pimelate (C7-DC)Pimelic acidME820667385C026562745-
propionylglycinePropionylglycineME82066898681-1502.5-
pyruvatePyruvic acidME8206691060C000221083-
quinateQuinic acidME8206706508C002962432.9-
ribitolRibitolME8206716912C004741789.6-
ribonateRibonic acidME8206725460677C016852425-
riboseRiboseME8206735779C001211508.2-
ribulonate/xylulonate/lyxonate*-ME820674--2350-
ribulose/xyluloseXyluloseME820675--1400-
salicylateSalicylic acidME820676338C00805802-
sedoheptuloseGlucoheptuloseME8206775459879-2255-
stachyoseStachyoseME820678439531C016135280-
suberate (C8-DC)Suberic acidME82067910457C082782577.6-
succinateSuccinic acidME8206801110C000423149-
succinoyltaurine-ME820681--2572-
sucroseSucroseME8206825988C000893092-
threonateThreonic acidME820683151152C016202384-
tricarballylate1,2,3-Propanetricarboxylic acidME82068414925C198064200-
xyloseXyloseME820685135191C001811727-


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