Return to study ST003132 main page

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 acidME82068975810C058282064-
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME8206906451814-1989-
1-methyladenine1-MethyladenineME82069178821C022162133-
1-methylguanidineMethylguanidineME82069210111C022942149-
1-methylhistamine1-MethylhistamineME8206933614C051273040-
1-methylhistidine1-MethylhistidineME82069492105C011522755-
1-methylnicotinamide1-Methyl nicotinamideME820695457C029181940-
2-aminoadipatealpha-Aminoadipic acidME820700469C009561912-
2-aminoheptanoate2-Aminoheptanoic acidME820701227939-3160-
2'-deoxyadenosineDeoxyadenosineME82069613730C005592252-
2'-deoxycytidineDeoxycytidineME82069713711C008812193-
2'-deoxycytidine 5'-monophosphatedCMPME82069813945C00239975-
2-hydroxyglutarate2-Hydroxyglutaric acidME82070243C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME8207036426901-3050-
2-methylserine2-MethylserineME82070494309C021151652-
2'-O-methylcytidine2'-O-MethylcytidineME820699150971-2411-
2-oxoarginine*2-OxoarginineME820705558C037711760-
2-piperidinone2-PiperidinoneME82070612665-1675-
2-pyrrolidineacetic acid2-Pyrrolidineacetic acidME820707123784-2248-
3-amino-2-piperidone3-Amino-2-piperidoneME8207085200225-2065-
3-aminoisobutyrate3-Aminoisobutanoic acidME82070964956C051452190-
3-formylindole1H-Indole-3-carboxaldehydeME82071010256C084932736-
3-hydroxyhexanoylcarnitine (1)CAR 6:0;3OHME820711--2918-
3-methylcytidine3-MethylcytidineME820712159649-2176-
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME820713128145-2687-
3-methylhistidine3-MethylhistidineME82071464969C011522670-
3-phosphoserinePhosphoserineME82071568841C01005591-
3-ureidoisobutyrateUreidoisobutyric acidME820716160663C051001207-
3-ureidopropionateUreidopropionic acidME820717111C02642875-
4-guanidinobutanoate4-Guanidinobutanoic acidME820718500C010352320-
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME82071910413C009891148-
4-hydroxyglutamateErythro-4-hydroxy-glutamic acidME820720439902C030791141-
4-imidazoleacetateImidazoleacetic acidME82072196215C028352055-
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME8207221136C042942310-
5-aminovalerate5-Aminopentanoic acidME820724138C004312220-
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME820723123986-2755-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME8207251826C056351893-
5-hydroxylysine5-HydroxylysineME8207261029C167412790-
5-methylcytidine5-MethylcytidineME82072792918-2227-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME820728439176C001702752-
5-methylthioribose**5-MethylthioriboseME820729494-790-
7-methylguanine7-MethylguanineME82073011361C022422175-
acetylcarnitine (C2)CAR 2:0ME8207311C025712282-
adenineAdenineME820732190C001472221-
adenosineAdenosineME82073360961C002122169-
adenosine 5'-monophosphate (AMP)AMPME8207346083C000201013-
adipoylcarnitine (C6-DC)CAR DC5:0ME82073571296139-2570-
alanineAlanineME8207365950C000411700-
alanylleucineAla-LeuME820737259583-3055-
anserineAnserineME820738112072C012622924-
anthranilate2-Aminobenzoic acidME820739227C001082606-
argininate*Argininic acidME820740160437-2150-
arginineArginineME820741232C000622825-
argininosuccinateArgininosuccinic acidME82074216950C034062745-
ascorbate (Vitamin C)Vitamin CME82074354670067C00072770-
asparagineAsparagineME8207446267C001521225-
aspartateAspartic acidME8207455960C000491165-
beta-alaninebeta-AlanineME820746239C000991905-
beta-guanidinopropanoate3-Guanidinopropanoic acidME82074767701C030652145-
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME820748--2584-
betaineBetaineME820749247C007191064-
betaine aldehydeBetaine aldehydeME820750249C005761915-
butenoylcarnitine (C4:1)CAR 4:1ME820751--2765-
butyrylcarnitine (C4)CAR 4:0ME820752439829C028622860-
cadaverineCadaverineME820753273C016723036-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME8207552572-2085-
carboxy-methyl-arginine-ME820754--2778-
carnitineCarnitineME82075610917C003181978-
cholineCholineME820757305C001141961-
choline phosphateCholine phosphateME8207581014C00588700-
citrullineCitrullineME8207599750C003271520-
creatineCreatineME820760586C003001947-
creatinineCreatinineME820761588C007912055-
cystathionineCystathionineME820762439258C022912270-
cysteineCysteineME8207635862C000971475-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME8207654247235-2465-
cysteine sulfinic acid3-Sulfino-alanineME820764109C00606597-
cysteinylglycineCys-GlyME820766439498C014192132-
cystineCystineME82076767678C004912000-
cytidineCytidineME8207686175C004752124-
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)-ME820769--847-
cytidine 5'-monophosphate (5'-CMP)CMPME8207706131C00055835-
cytosineCytosineME820771597C003802060-
deoxycarnitine3-DehydroxycarnitineME820772134C011812052-
diacetylchitobioseN,N'-DiacetylchitobioseME820773439544C01674790-
diacetylspermidine*-ME82077487485212-2510-
dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME8207751879C002681930-
dihydroxyacetone phosphate (DHAP)Dihydroxyacetone phosphateME820776668C00111539-
dimethylarginine (SDMA + ADMA)DimethylarginineME820778123831C036262850-
dimethylglycineDimethylglycineME820779673C010261104-
dimethyl sulfoneDimethyl sulfoneME8207776213C11142832-
ergothioneineErgothioneineME8207803032311C05570850-
formiminoglutamateFormiminoglutamic acidME820781439233C004391880-
fructosyllysineFructosyllysineME820782123708-2784-
fucoseFucoseME82078317106C01018750-
gamma-aminobutyrate (GABA)gamma-Aminobutyric acidME820784119C003342048-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME82078565254-2784-
gamma-glutamylcitrulline*-ME820787--1644-
gamma-glutamylcysteinegamma-GlutamylcysteineME820788842C006692118-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME8207867015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME82078992865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME820790150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME820791165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME8207927017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME82079314253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME820794151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME8207957009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME820796111299-2992-
gamma-glutamylserinegamma-Glu-SerME820797--1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME82079876078708-1750-
gamma-glutamyltryptophangamma-GlutamyltryptophanME8207993989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME82080094340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME8208017015683-2700-
glutamateGlutamic acidME820802611C000251500-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME82080368662-2170-
glutamineGlutamineME8208045961C000641291-
glutathione, oxidized (GSSG)Oxidized glutathioneME82080565359C001272667-
glutathione, reduced (GSH)GlutathioneME820806124886C000512000-
glycerol 3-phosphatesn-Glycero-3-phosphateME820807754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME820808123874C01233659-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME820809439964C03274520-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME820810167572-516-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME82081171920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME8208123081457-577-
glycineGlycineME820813750C000371375-
glyciteinGlyciteinME8208145317750C145363245-
glycylisoleucineGly-IleME82081588079-3002-
glycylleucineGly-LeuME82081692843C021553059-
glycylvalineGly-ValME82081797417-2734-
guanidinoacetateGuanidoacetic acidME820818763C005811937-
guanineGuanineME820819764C002422032-
guanosine 5'- monophosphate (5'-GMP)GMPME8208206804C00144800-
histamineHistamineME820821774C003883035-
histidine betaine (hercynine)*HercynineME8208223083620-2094-
histidine methyl ester-ME82082392893-3080-
homocarnosineHomocarnosineME82082410243361C008842960-
homocitrullineHomocitrullineME82082565072C024271908-
homostachydrine*(S)-HomostachydrineME820826441447C082831750-
hydroxy-N6,N6,N6-trimethyllysine*-ME820827--2759-
hypotaurineHypotaurineME820828107812C00519724-
imidazole lactateImidazolelactic acidME820829793C055682040-
imidazole propionateImidazole propanoateME82083070630-2263-
inosine 5'-monophosphate (IMP)IMPME8208318582C00130650-
isobutyrylcarnitine (C4)CAR 3:0;2MeME820832168379-2810-
isoleucineIsoleucineME8208336306C004072800-
isoputreanineIsoputreanineME820834171763-3043-
isovalerylcarnitine (C5)CAR 4:0;3MeME8208356426851-3085-
kynurenineKynurenineME820836161166C003282739-
leucineLeucineME8208376106-2864-
leucylglutamine*Leu-GlnME8208384305457-2620-
leucylglycineLeu-GlyME82083979070-2778-
lysineLysineME8208405962C000472850-
malonylcarnitineCAR DC3:0ME82084122833583-2086-
methionineMethionineME8208426137C000732526-
methionine sulfoneMethionine sulfoneME82084369961-1250-
methionine sulfoxideMethionine sulfoxideME820844158980C029891272-
methyl glucopyranoside (alpha + beta)Methyl glucoseME820845--832-
methylphosphateMethanolphosphateME82084613130-544-
mevalonolactoneMevalonolactoneME82084710428-1375-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME82087569698C058421250-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME820876440810C058431260-
N1-methyladenosine1-MethyladenosineME82087727476C024942120-
N1-methylinosine1-MethylinosineME82087865095-1430-
(N(1) + N(8))-acetylspermidineAsparagineME820686--3080-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME82087992919-2210-
N4-acetylcytidineN4-AcetylcytidineME820880107461-1580-
N6-carboxyethyllysineN(6)-(2-Carboxyethyl)-lysineME82088322283604-2695-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME820884123800-2500-
N6-methyllysineN(6)-MethyllysineME820885164795C027282831-
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME820882193344C055452831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME820881440120C037932825-
N-acetylarginineN-AcetylarginineME82085367427C025622245-
N-acetylasparagineN-AcetylasparagineME82085499715-785-
N-acetylaspartate (NAA)N-Acetylaspartic acidME82085565065C01042880-
N-acetylcitrullineN-AcetylcitrullineME820856656979C155321010-
N-acetylcysteineN-AcetylcysteineME82085712035C068091416-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME820858--715-
N-acetylglucosaminylasparagineAspartylglycosamineME820859123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME82086070914C006241050-
N-acetylglutamineN-AcetylglutamineME820861182230C02716845-
N-acetylglycineN-AcetylglycineME82086210972-826-
N-acetylhistamineN-AcetylhistamineME82086369602C051352287-
N-acetylhistidineN-AcetylhistidineME82086475619C029972065-
N-acetyl-isoputreanineN-AcetylisoputreanineME820852131802901-2305-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME820865193368-880-
N-acetylprolineN-Acetyl-prolineME820866322640-1695-
N-acetylputrescineN-AcetylputrescineME820867122356C027142230-
N-acetylserineN-AcetylserineME82086865249-800-
N-alpha-acetylornithineN-AcetylornithineME820869439232C004372000-
N-carbamoylalanineN-CarbamoylalanineME820870426409-950-
nicotinamideNiacinamideME820886936C001531942-
nicotinamide N-oxideNicotinamide N-oxideME82088772661-877-
nicotinamide ribosideNicotinamide ribosideME820888439924C031502040-
nicotinateNicotinic acidME820889938C002531673-
nicotinate ribonucleosideD-RibosylnicotinateME820890161234C058411536-
N-methylalanineN-MethylalanineME8208725288725C027211580-
N-methyl-GABA4-(Methylamino)butyric acidME82087170703C159872109-
N-methylprolineN-Methyl-prolineME820873557-1335-
N-monomethylarginineTarginineME820874132862C038842845-
N,N-dimethylalanineN,N-DimethylalanineME8208505488191-1370-
N,N-dimethylvaline-ME82085111008044-2186-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME82084814274897-2186-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME820849--2470-
O-methyltyrosineO-MethyltyrosineME82089176957-2790-
ophthalmateOphthalmic acidME8208927018721-2085-
ornithineOrnithineME8208936262C000772800-
pantothenatePantothenic acidME8208946613C008641667-
phenylacetylcarnitine-ME820895101724840-3092-
phenylalaninePhenylalanineME8208966140C000792878-
phenylalanylalaninePhe-AlaME8208975488196-2909-
phenylalanylglycinePhe-GlyME82089898207-2898-
phosphatePhosphoric acidME8208991061C00009576-
picolinatePicolinic acidME8209001018C10164910-
pipecolatePipecolic acidME820901849C004082200-
pro-hydroxy-proPro-hydroxyProME82090211673055-2128-
prolineProlineME820903145742C001481603-
prolylglycinePro-GlyME8209046426709-2136-
propionylcarnitine (C3)CAR 3:0ME820905107738C030172590-
putrescinePutrescineME8209061045C001343027-
pyridoxalPyridoxalME8209071050C002502343-
pyridoxaminePyridoxamineME8209081052C005342975-
pyridoxamine phosphatePyridoxamine 5'-phosphateME8209091053C006471932-
pyroglutamine*PyroglutamineME820910134508-1900-
quinolinateQuinolinic acidME8209111066C03722845-
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME82068753481617-2400-
riboflavin (Vitamin B2)RiboflavinME820912493570C002552292-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME8209131196C043221528-
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME820688--2340-
S-adenosylmethionine (SAM)S-AdenosylmethionineME82091434756C000193002-
sarcosineSarcosineME8209161088C002131280-
serineSerineME8209175951C000651239-
serotoninSerotoninME8209185202C007802550-
S-methylcysteineMethylcysteineME82091524417-1955-
spermidineSpermidineME8209191102C003153355-
spermineSpermineME8209201103C007503350-
stachydrineStachydrineME820921115244C101721440-
succinylcarnitine (C4-DC)CAR DC4:0ME82092271464481-2291-
thiamin monophosphateThiamine monophosphateME8209243382778C010812378-
thiamin (Vitamin B1)ThiamineME8209231130C003783050-
thioprolineThioprolineME82092593176-1250-
threonineThreonineME8209266288C001881514-
tiglylcarnitine (C5:1-DC)CAR DC5:1ME82092722833596-2962-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME8209285810C011571064-
trans-urocanateUrocanic acidME820929736715C007852285-
trigonelline (N'-methylnicotinate)TrigonellineME8209305570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME8209311145C011042100-
tryptamineTryptamineME8209321150C003983062-
tryptophanTryptophanME8209336305C000782986-
tryptophylglycineTrp-GlyME820934263471-2930-
tyrosineTyrosineME8209356057C000822430-
ureaUreaME8209361176C00086700-
valylglutamineVal-GlnME8209375253209-2295-
valylleucineVal-LeuME820938352039-3138-
xanthineXanthineME8209391188C003851032-
xanthurenateXanthurenic acidME8209405699C024702236-


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)-2-oleoyl-GPE (P-18:1/18:1)*PE P-18:1/18:1ME820947--2534-
1-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME820948--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME820949--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME820950--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME820951--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME820952--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME820953--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME820954--2600-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME820955--2218-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME82095611146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME82095710917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME820958--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME8209599547058-2511-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME820960--2950-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME820961--1649-
1,2-dilinolenoyl-GPC (18:3/18:3)*PC 18:3/18:3ME820941--1800-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME8209425288075-2006-
1,2-dioleoyl-GPC (18:1/18:1)PC 18:1/18:1ME82094310350317-2346-
1,2-dioleoyl-GPE (18:1/18:1)PE 18:1/18:1ME8209449546757-2485-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME820945452110-2365-
1,2-dipalmitoyl-GPE (16:0/16:0)*PE 16:0/16:0ME820946445468-2498-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME820962-C052081460-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME82096342607465-1470-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME820964--1907-
1-linolenoyl-GPC (18:3)*LPC 18:3ME820965--1410-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME820966--1969-
1-linoleoyl-2-arachidonoyl-GPE (18:2/20:4)*PE 18:2_20:4ME820967--2030-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME820968--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME82096911988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME82097052925130-1482-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*PC 14:0/20:4ME820971--1914-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME820972129657-2147-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*PE 18:1/20:4ME820973--2200-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*PC 18:1/22:6ME820974--2011-
1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)*PE 18:1/22:6ME820975--2119-
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*PC 18:1/18:2ME820976--2165-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME8209779546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME82097816081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME8209799547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*PC 16:1_18:3ME820980--1850-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME82098124779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME82098210747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME8209839546800-2198-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME820984--2567-
1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 o...-ME820985--2199-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME8209866441886-2023-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*PE 16:0/22:6ME8209879546799-2119-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME8209885287971-2160-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME8209896436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME8209905283496-2509-
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)PG 16:0/18:1ME8209915283509-3206-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME820992--3140-
1-palmitoyl-2-oleoyl-GPS (16:0/18:1)PS 16:0/18:1ME8209935283499C138802660-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME820994--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME820995--2653-
1-palmitoyl-2-stearoyl-GPE (16:0/18:0)*PE 16:0/18:0ME8209965326793-2850-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME82099786554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME8209989547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME82099916219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME8210005289133-2424-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME821001--3000-
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)PS 18:0/20:4ME821002--2565-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME821003--2197-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*PE 18:0/22:6ME8210049546798-2317-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME821005--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME8210069546749-2522-
1-stearoyl-2-linoleoyl-GPS (18:0/18:2)PS 18:0/18:2ME8210079547091-2689-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME821008--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME821009--2858-
1-stearoyl-2-oleoyl-GPS (18:0/18:1)PS 18:0/18:1ME8210109547087-3000-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME821011497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME8210129547068-1626-
3-hydroxydecanoylcarnitineCAR 10:0;3OHME821013--961-
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME821014--1406-
3-hydroxypalmitoylcarnitineCAR 16:0;3OHME821015--1380-
3-ketosphinganine3-KetosphinganineME821016631C029341400-
4-cholesten-3-oneCholestenoneME82101791477C005992520-
alpha-tocopherolalpha-TocopherolME82101814985C024772522-
alpha-tocopherol acetateTocopherol acetateME8210192117C132022702-
arachidonoylcarnitine (C20:4)CAR 20:4ME821020--1353-
arachidoylcarnitine (C20)*CAR 20:0ME821021--1512-
behenoylcarnitine (C22)*CAR 22:0ME821023--1561-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME821022--3083-
bilirubin (Z,Z)BilirubinME8210245280352C004861840-
campesterolCampesterolME821025173183C017892873-
carotene diol (1)Carotene diolME821026--1720-
carotene diol (2)Carotene diolME821027--1904-
ceramide (d18:1/14:0, d16:1/16:0)*Cer 36:1;O2ME821028--2477-
ceramide (d18:1/17:0, d17:1/18:0)*Cer 35:1;O2ME821029--3055-
cholesterolCholesterolME82103011025495C001872707-
desmosterolDesmosterolME821031439577C018022364-
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME821032--1392-
eicosanoylsphingosine (d20:1)*-ME821033--1443-
erucoylcarnitine (C22:1)*CAR 22:1ME821034--1535-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME821035--2623-
hemeHemeME82103626945C000321124-
hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**-ME821037--2056-
lignoceroylcarnitine (C24)*CAR 24:0ME821039--1603-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME821038--3437-
linoleoylcarnitine (C18:2)*CAR 18:2ME8210416450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME821042--1388-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME821040--2720-
margaroylcarnitine (C17)*CAR 17:0ME821043--1424-
myristoleoylcarnitine (C14:1)*CAR 14:1ME82104490659872-1316-
myristoylcarnitine (C14)CAR 14:0ME8210466426854-1350-
myristoyl dihydrosphingomyelin (d18:0/14:0)*SM 18:0;O2/14:0ME821045--2060-
N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH...-ME821047--2692-
N-oleoyl-alanine-ME8210489906565-1676-
N-palmitoyl-heptadecasphingosine (d17:1/16:0)*-ME821049--2645-
N-palmitoyl-phytosphingosine (t18:0/16:0)Cer 18:0;O3/16:0ME82105010506988-2632-
N-palmitoyl-sphingadienine (d18:2/16:0)*Cer 18:2;O2/16:0ME821051--2490-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME8210525283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME8210535283564-2893-
N-stearoyl-phytosphingosine (t18:0/18:0)*-ME8210549898642-3020-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME8210555283565-3392-
oleoylcarnitine (C18:1)CAR 18:1ME8210576441392-1423-
oleoylcholineOleoylcholineME821058--1449-
oleoyl ethanolamideOleoyl-EAME8210565283454-1661-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME82105971464547-1357-
palmitoloelycholine-ME821060--1385-
palmitoylcarnitine (C16)CAR 16:0ME821063461C029901425-
palmitoylcholinePalmitoylcholineME821064151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME8210619939965-2290-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME8210629939941-2168-
phytosphingosinePhytosphingosineME821065122121C121441367-
retinol (Vitamin A)RetinolME821066445354C004731636-
solanidineSolanidineME82106765727C065431010-
sphinganineSphinganineME8210683126C008361413-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME821069--2082-
sphingomyelin (d18:0/18:0, d19:0/17:0)*SM 36:0;O2ME821070--2362-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME82107111433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME821072--2312-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME821073--2685-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME821074--3033-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME821075--2002-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME821076--2635-
sphingosineSphingosineME8210775353955C003191393-
stearoylcarnitine (C18)CAR 18:0ME8210796426855-1485-
stearoylcholine*StearoylcholineME821080--1520-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME8210786453725C005502400-


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 acidME8211345312435-5555-
10-hydroxystearateRosilic acidME8211359561835-5370-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME8211365312513-5780-
1,1-kestotetraose-ME821095166775-1381-
12,13-DiHOME12,13-DiHOMEME82113710236635C148295137-
1,2,3-benzenetriol sulfate (2)-ME821096--1709-
12-dehydrocholate12-Ketochenodeoxycholic acidME82113894235-4871-
12-HHTrE12S-HHTrEME8211395283141C203885175-
12-ketolithocholate12-Ketolithocholic acidME8211403080612-5130-
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME821081151014-5499-
13-HODE + 9-HODEHODEME821141--5275-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME821082--5695-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME82109764960C07326802-
16-hydroxypalmitateJuniperic acidME82114210466C182185236.2-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME8210833083779-5993-
18-methylnonadecanoate (i20:0)Isoarachidic acidME8211434383090-6170-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME821098--5482-
1-arachidonylglycerol (20:4)MG 20:4ME8210995282281C138576250-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME821100--2628-
1-carboxyethylleucine1-CarboxyethylleucineME821101--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME821102--2844-
1-carboxyethyltyrosine1-CarboxyethyltyrosineME821103--1846-
1-carboxyethylvaline1-CarboxyethylvalineME821104--2008-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME821105--6400-
1-docosahexaenoylglycerol (22:6)MG 22:6ME821106--6150-
1-eicosapentaenoylglycerol (20:5)*MG 20:5ME821107--6088-
1-heptadecenoylglycerol (17:1)*MG 17:1/0:0/0:0ME821108--6390-
1-kestose1-KestoseME821109440080C036611054-
1-linolenoylglycerol (18:3)MG 18:3ME82111053480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME8211155283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME821111--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME821112--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME821113--5494-
1-linoleoyl-GPS (18:2)*LPS 18:2ME821114--5500-
1-margaroylglycerol (17:0)MG 17:0ME821116107036-6571-
1-meadoylglycerol (20:3n9)*MG 20:3/0:0/0:0ME821117--6450-
1-myristoylglycerol (14:0)MG 16:3ME82111879050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME8211225283468-6650-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME821119--5610-
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME821120--5599-
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME8211219547099-5607-
1-palmitoleoylglycerol (16:1)*MG 16:1ME821123--6094-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME82112814900-6550-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME8211246419701C040365600-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME8211253300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME821126--5564-
1-palmitoyl-GPS (16:0)*LPS 16:0/0:0ME8211279547100-5572-
1-pentadecanoylglycerol (15:0)MG 15:0ME821129190750-6200-
1-stearoyl-GPA (18:0)LPA 18:0/0:0ME82113089567-5829-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME821131--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME821132--5794-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME8211339547101-5800-
25-hydroxycholesterol sulfate-ME82117311705729-5409-
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME8211499338-2575-
2-aminophenol sulfate2-Aminophenyl sulfateME821150181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME8211515282280C138566170-
2'-deoxyadenosine 5'-monophosphatedAMPME82114412599C003601315-
2'-deoxyguanosineDeoxyguanosineME821145187790C003301700-
2'-deoxyinosineDeoxyinosineME82114665058C055121688-
2'-deoxyuridineDeoxyuridineME82114713712C005261586-
2-docosahexaenoylglycerol (22:6)*MG 22:6ME821152--6050-
2-eicosapentaenoylglycerol (20:5)*MG 0:0/20:5/0:0ME82115311660820-5943-
2-heptadecenoylglycerol (17:1)*MG 0:0/17:1/0:0ME821154--6284-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME821155164623-1800-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME8211565225199-5990-
2-hydroxybehenate2-Hydroxy behenic acidME821157193484-6384-
2-hydroxydecanoate2-Hydroxycapric acidME82115821488-4840-
2-hydroxynervonate*Hydroxynervonic acidME8211595312783-6345-
2-hydroxypalmitate2-Hydroxypalmitic acidME82116092836-5511.2-
2-hydroxysebacate2-Hydroxy-decanedioic acidME821161128458-1324-
2-hydroxystearate2-Hydroxystearic acidME82116269417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME8211635365676-6250-
2-methylcitrate/homocitrateHomocitric acidME821164--575-
2-myristoylglycerol (14:0)MG 0:0/14:0/0:0ME821165137938-6230-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME8211665319879-6500-
2'-O-methyluridine2'-O-MethyluridineME821148102212-1831-
(2 or 3)-decenoate (10:1n7 or n8)Decenoic acidME821084--4990-
2-oxindole-3-acetate2-Oxindole-3-acetateME8211673080590-2076-
2-palmitoleoylglycerol (16:1)*MG 16:1ME821169--6016-
2-palmitoleoyl-GPC (16:1)*LPC 0:0/16:1ME821168--5720-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME821171123409-6400-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME82117015061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME821172--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME82117691C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME821177187488-1294-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME8211789378C036721379-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME82117910394C017441670-
(3'-5')-adenylyladenosine*ApAME82108594231-2173-
(3'-5')-adenylylcytidineApCME82108610875494-1920-
(3'-5')-adenylylguanosine*ApGME821087444337-1980-
(3'-5')-adenylyluridineApUME821088112074-2002-
(3'-5')-cytidylyluridine*CpUME821089--1522-
(3'-5')-GppC*-ME821090--1075-
(3'-5')-guanylylcytidineGpCME821091107595-1670-
(3'-5')-guanylyluridineGpUME821092--1772-
(3'-5')-uridylylcytidine*UpCME821093--1591-
(3'-5')-uridylyluridineUpUME821094102258-1688-
3-dehydrocholate3-Dehydrocholic acidME821180159655-5050-
3-dehydrodeoxycholate3-Ketodeoxycholic acidME821181160738-5235-
3'-dephospho-CoA-glutathione*-ME821174--1690-
3'-dephosphocoenzyme A3'-Dephospho-CoAME821175444485C008822013-
3-hydroxy-2-methylpyridine sulfate-ME821182--1849-
3-hydroxydecanoate3-Hydroxydecanoic acidME82118326612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME821184151492-1725-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME82118526613-3446-
3-hydroxyoleate*-ME821186--5508-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME821187--1595.5-
3-hydroxysebacate3-Hydroxysebacic acidME8211883017884-1282-
3-hydroxystearate3-Hydroxystearic acidME8211895282907-5674-
3-indoleglyoxylic acid-ME82119073863-2140-
3-indoxyl sulfateIndoxyl sulfateME82119110258-2222.2-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME82119247C006712064.2-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME821193107C056292860-
3-phosphoglycerate3-Phosphoglyceric acidME821194724C00597583-
4-acetamidobenzoate4-Acetamidobenzoic acidME82119519266D038361403-
4-acetylcatechol sulfate (1)-ME821196--1774-
4-hydroxybenzoate4-Hydroxybenzoic acidME821198135C00156820-
4-hydroxycinnamate sulfate4-Hydroxycinnamate sulfateME8211996070438-1000-
4-hydroxyhippurate4-Hydroxyhippuric acidME821200151012-1475-
4-hydroxy-nonenal-glutathione-ME821197--3319.2-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME821201127C006421361-
4-hydroxyphenylacetate sulfate-ME821202--867-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME821203979C011791690-
4-methyl-2-oxopentanoateKetoleucineME82120470C002332170-
4-methylcatechol sulfate-ME821205--2665-
4-methylhexanoylglycine-ME821206--3550-
5,6-dihydrothymineDihydrothymineME82120793556C009061637.8-
5,6-dihydrouracilDihydrouracilME821208649C004291120-
5,6-dihydrouridine5,6-DihydrouridineME82120994312-1119-
5-dodecenoate (12:1n7)5-Dodecenoic acidME8212105312378-5224-
5-hydroxytryptophol5-HydroxytryptopholME8212119061-2465-
5-methyltetrahydrofolate (5MeTHF)5-Methyl-THFME821212146C004401820-
5-methyluridine (ribothymidine)RibothymidineME821213445408-1778.1-
5-oxoprolinePyroglutamic acidME8212147405C01879738.5-
6-beta-hydroxylithocholateMurideoxycholic acidME8212155283821C155154830-
6-keto prostaglandin F1alpha6-Keto-PGF1alphaME8212165280888C059614190-
6-oxolithocholate6-Ketolithocholic acidME821217164960-5033-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME8212183014237-965-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME8212193081085C173375288.1-
7-ketodeoxycholate7-Ketodeoxycholic acidME821220188292-4821-
8-hydroxyoctanoate8-Hydroxyoctanoic acidME82122169820-2300-
9,10-DiHOME9,10-DiHOMEME8212229966640C148285180-
aconitate [cis or trans]cis-Aconitic acidME821223--580-
adenosine 2'-monophosphate (2'-AMP)Adenosine 2'-phosphateME82122494136C009461497.7-
adenosine 3',5'-diphosphateAdenosine 3',5'-diphosphateME821225159296C00054575-
adenosine 3'-monophosphate (3'-AMP)3'-AMPME82122641211C013671245-
adenosine 5'-diphosphate (ADP)ADPME8212276022C00008680-
adenosine 5'-diphosphoribose (ADP-ribose)ADP-riboseME821228192C00301920-
adenylosuccinateAdenylsuccinic acidME821229195C03794560-
adrenate (22:4n6)Adrenic acidME8212305497181C165275678-
alpha-muricholatealpha-Muricholic acidME8212313083761C176474765-
ampicillinAmpicillinME821232--3322-
arachidate (20:0)Arachidic acidME82123310467C064256240-
arachidonate (20:4n6)Arachidonic acidME821234444899C002195535-
azelate (C9-DC)Azelaic acidME8212352266C082611276-
behenate (22:0)*Behenic acidME8212368215C082816745-
benzoateBenzoic acidME821237243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME82123872715786C20775530-
beta-muricholatebeta-Muricholic acidME8212395283853C177264794-
biopterinBiopterinME821240445040C063131398-
butyrate/isobutyrate (4:0)Butyric acidME821241264C002461062-
butyrylglycine-ME82124288412-1470-
caprate (10:0)Capric acidME8212442969C015715090.7-
caproate (6:0)Caproic acidME8212458892C015852713.7-
caprylate (8:0)Caprylic acidME821246379C064234362-
carnosineCarnosineME821247439224C00386804-
catechol glucuronide-ME82124875124209-1742-
catechol sulfateCatechol sulfateME8212493083879-1906-
C-glycosyltryptophanC-GlycosyltryptophanME82124310981970-1777-
chenodeoxycholic acid sulfate (1)Chenodeoxycholic acid sulfateME821250--4531-
chlorogenateChlorogenic acidME8212515315832-1732-
cholateCholic acidME821252221493C006955165-
cholate sulfate-ME821253--4557-
cinnamoylglycineCinnamoylglycineME821254709625-3127-
citrateCitric acidME821255311C00158582-
CoA-glutathione*Glutathionyl-CoAME82125611953788C009201326-
coenzyme ACoenzyme AME821257317C000101448-
cytidine 2',3'-cyclic monophosphate2',3' cyclic CMPME821258417654C02354937-
daidzeinDaidzeinME8212595281708C102083566-
daidzein 7-O-glucuronideDaidzein 7-O-glucuronideME82126011316354-2580-
daidzein sulfate (2)-ME821261--3330-
dehydroascorbateL-Dehydroascorbic acidME821262440667C05422739.6-
dehydrolithocholateDehydrolithocholic acidME821263159623-5360-
deoxycholateDeoxycholic acidME821264222528C044835294-
digalactosylglycerol*GalactosylglycerolME821265--781-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME8212666439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME8212675280581C032425596-
dihydroferulateDihydroferulic acidME82126814340-1928-
dihydroferulic acid sulfateDihydroferulic acid 4-sulfateME821269187489-1310-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME8212705282807C165336034-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME821271445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME8212726441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME8212736441454C165135624.5-
docosatrienoate (22:3n6)*Docosatrienoic acidME821274--5850-
dodecadienoate (12:2)*Dodecadienoic acidME821275--5146-
dodecenedioate (C12:1-DC)*Traumatic acidME821276--2700-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME821277446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME8212785282768C165265950-
enterodiolEnterodiolME821279123725-4327-
enterolactoneEnterolactoneME82128010685477-4515-
enterolactone sulfate-ME821281--3746-
equolEquolME82128291469C141314565-
equol glucuronide-ME821283--3215-
equol sulfate-ME821284--3630-
erucate (22:1n9)cis-Erucic acidME8212855281116C083166355.6-
ethyl alpha-glucopyranoside-ME821286428040-1576-
ethyl beta-glucopyranoside-ME821287121667-1519-
ethyl glucuronideEthyl glucuronideME821288152226-793-
ferulatetrans-Ferulic acidME821289445858C014941755-
ferulic acid 4-sulfateFerulic acid 4-sulfateME8212906305574-1200-
ferulylglycine (1)-ME821291--2239-
ferulylglycine (2)-ME821292--2172-
flavin adenine dinucleotide (FAD)FADME821293643975C000162425-
flavin mononucleotide (FMN)FMNME821294710C000612390-
Flavone derivative C26H28O14 (1)*-ME821295--2186-
Flavone derivative C26H28O14 (2)*-ME821296--2234-
Flavone derivative C26H28O14 (3)*-ME821297--2289-
Flavone derivative C26H28O14 (4)*-ME821298--2397-
Flavone derivative C26H28O14 (5)*-ME821299--2457-
folateFolic acidME8213006037C005041467-
fructose 1,6-diphosphate/glucose 1,6-diphosphate/m...Fructose 1,6-bisphosphateME821301--551-
genisteinGenisteinME8213025280961C065633754-
genistein glucuronide*-ME821303--2895-
genistein sulfate*-ME821304--3616-
gentisateGentisic acidME8213053469C006281459.8-
glycerolGlycerolME821306753C00116758-
glycitein glucuronide (2)*-ME821307--2733-
glycitein sulfate (2)-ME821308--3400-
glyco-beta-muricholate**Glyco-beta-muricholic acidME821309--4762-
glycocholateGlycocholic acidME82131010140C019215163-
guanosineGuanosineME8213116802C003871662-
guanosine-2',3'-cyclic monophosphate2',3' cyclic GMPME82131592823C061941480-
guanosine 2'-monophosphate (2'-GMP)*-ME821312444571-1150-
guanosine 3'-monophosphate (3'-GMP)Guanosine 3'-monophosphateME8213133522-773.9-
guanosine 5'-diphospho-fucose-ME821314--755-
heptanoate (7:0)Heptylic acidME8213168094C177143670-
hexadecadienoate (16:2n6)Hexadecadienoic acidME82131713932172-5398-
hexadecanedioate (C16-DC)Hexadecanedioic acidME82131810459C196154615-
hexadecenedioate (C16:1-DC)*-ME821319--4380-
hexanoylglycine-ME82132099463-2900-
hippurateHippuric acidME821321464C015862106.9-
histidineHistidineME8213226274C00135755.9-
hydroquinone sulfateQuinol sulfateME821323161220C005301395-
hyocholateHyocholic acidME82132492805C176495046-
hypoxanthineHypoxanthineME821325790C002621291.2-
indole-3-carboxylateIndole-3-carboxylic acidME82132769867C198371710-
indoleacetateIndoleacetic acidME821328802C009542200-
indoleacetylglycineN-IndoleacetylglycineME821329446640-2610-
indolepropionate3-Indolepropionic acidME8213303744-2795-
inosineInosineME8213316021C002941602.1-
isobutyrylglycineIsobutyrylglycineME82133210855600-1420-
isoleucylglycineIle-GlyME821333342532-1992-
isovalerate (i5:0)Isovaleric acidME82133410430C082621564-
isovalerylglycineIsovalerylglycineME821335546304-1950-
I-urobilinogenMesobilirubinogenME82132626818C057904190-
kynurenateKynurenic acidME8213363845C017172224-
laurate (12:0)Lauric acidME8213373893C026795300-
linoleate (18:2n6)Linoleic acidME8213385280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]gamma-Linolenic acidME8213395280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME8213405283446-6150-
lithocholateLithocholic acidME8213419903C039905372-
malateMalic acidME821342525C00149615.6-
maltol sulfate-ME821343--1503-
margarate (17:0)Margaric acidME82134410465-5731-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME821345--2873-
myristate (14:0)Myristic acidME82134611005C064245440-
myristoleate (14:1n5)Myristoleic acidME8213475281119C083225346.9-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME821371161466-2164-
N6-succinyladenosineSuccinyladenosineME821372165243-940-
N-acetylisoleucineN-AcetylisoleucineME821348306109-2325-
N-acetylleucineN-AcetylleucineME82134970912C027102400-
N-acetylmethionineN-AcetylmethionineME821350448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME82135174839C035192597-
N-acetylpyrralineDehydroepiandrosteroneME821352--2545-
N-acetyltaurineN-AcetyltaurineME821353159864-800-
N-acetylthreonineN-AcetylthreonineME821354152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME821355700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME82135668310-1680-
N-acetylvalineN-AcetylvalineME82135766789-1704-
N-arachidonoyltaurineNATaurine 20:4(5Z,8Z,11Z,14Z)ME821358--5481-
naringeninNaringeninME821373932C005093437-
N-butyryl-leucine-ME821359--3470-
N-butyryl-phenylalanine-ME821360--3645-
N-delta-acetylornithineN(5)-Acetyl-ornithineME8213619920500-858-
nervonate (24:1n9)*Nervonic acidME8213745281120C083236804-
N-formylmethionineN-FormylmethionineME821362439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME821363759256-2360-
nicotinamide adenine dinucleotide (NAD+)NADME8213755893C000031434-
nisinate (24:6n3)THAME82137611792612-5657-
N-linoleoylglycine-ME8213646433346-5510-
N-linoleoyltaurine*NATaurine 18:2(9Z,12Z)ME821365--5505-
N-oleoylserineNASer 18:1(9Z)ME821366--5600-
N-oleoyltaurineNATaurine 18:1(9Z)ME8213676437033-5610-
nonadecanoate (19:0)Nonadecenoic acidME82137712591C165356068-
N-palmitoylglycine-ME821368151008-5580-
N-palmitoyltaurineNATaurine 16:0ME821369--5560-
N-stearoyltaurineNATaurine 18:0ME821370168274-5782-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME821379--4676-
octadecenedioate (C18:1-DC)-ME821380--4875-
oleate/vaccenate (18:1)Oleic acidME821381--5655-
O-sulfo-L-tyrosineSulfotyrosineME821378514186-990-
oxalate (ethanedioate)Oxalic acidME821382971C00209603-
palmitate (16:0)Palmitic acidME821385985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME821386445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME8213874671C165126300-
p-cresol glucuronide*P-Cresol glucuronideME821383154035-2420-
p-cresol sulfatep-Cresol sulfateME8213844615423-2890-
pentadecanoate (15:0)Pentadecylic acidME82138813849C165375521-
phenol glucuronidePhenyl glucuronideME82138987235-1800-
phenol sulfatePhenyl hydrogen sulfateME82139074426C021802156-
phenylacetatePhenyl acetateME821391999C070862150-
phenylacetylglycinePhenylacetylglycineME82139268144C055982375-
phenyllactate (PLA)Phenyllactic acidME8213933848C056072208-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME8213941005C00074587.3-
phosphoethanolaminePhosphoethanolamineME8213951015C00346638-
phosphopantetheinePantetheine 4'-phosphateME821396987C011341597-
prostaglandin D2PGD2ME821397448457C006964650-
prostaglandin E2PGE2ME8213985280360C005844573-
prostaglandin F2alphaPGF2alphaME8213995280363C006394658-
pseudouridinePseudouridineME82140015047C020671100-
pterinPterinME82140173000C007151370-
pyridoxal phosphatePyridoxal 5'-phosphateME8214021051C00018943-
pyridoxate4-Pyridoxic acidME8214036723C008472185-
pyrralinePyrralineME821404122228-2304-
raffinoseRaffinoseME82140510542C00492978-
S-(1,2-dicarboxyethyl)glutathione-ME8214069802383-543-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME821407439155C000211832.4-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME821409616C05382599.6-
S-methylglutathioneS-MethylglutathioneME8214083605667C113471075-
soyasaponin ISoyasaponin IME821410122097C089835163-
soyasaponin IISoyasaponin IIME821411171435C120815175-
soyasaponin IIISoyasaponin IIIME821412--5176-
stachyoseStachyoseME821413439531C01613920-
stearate (18:0)Stearic acidME8214145281C015305872-
stearidonate (18:4n3)Stearidonic acidME8214155312508C163005395-
suberate (C8-DC)Suberic acidME82141610457C08278804.3-
sulfate*SulfateME8214171118C00059616-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME82141845C02287610-
taurineTaurineME8214191123C00245690-
tauro-beta-muricholateTauro-beta-muricholic acidME821420168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME821421387316C054655250-
taurochenodeoxycholic acid (7 or 27)-sulfate-ME821422--4928-
taurocholateTaurocholic acidME8214236675C051225150-
taurocholenate sulfate*Taurocholenate sulfateME821424--4750-
taurocyamineTaurocyamineME82142568340C01959734-
taurodeoxycholateTaurodeoxycholic acidME8214262733768C054635257.4-
taurohyodeoxycholic acidTaurohyodeoxycholic acidME821427119046-5073-
tauroursodeoxycholateTauroursodeoxycholic acidME8214289848818-5025-
tetradecadienoate (14:2)*Tetradecadienoic acidME8214295312409-5292-
threonylphenylalanineThr-PheME8214304099799-2322-
thymidineThymidineME8214315789C002141963.7-
thymidine 5'-monophosphateTMPME8214329700C00364883-
thymineThymineME8214331135C001781654-
tyrosylglycineTyr-GlyME821434259323-1635-
UDP-glucuronateUDP-glucuronic acidME82143517473C00167588-
undecanoate (11:0)Undecylic acidME8214368180C177155219.2-
urateUric acidME8214371175C00366757.1-
uridineUridineME8214386029C002991457.6-
uridine-2',3'-cyclic monophosphate2',3' cyclic UMPME821443439715C023551090-
uridine 2'-monophosphate (2'-UMP)*UDP-N-acetylglucosamineME821439--824-
uridine 3'-monophosphate (3'-UMP)3'-UMPME821440101543C01368750-
uridine 5'-diphosphate (UDP)UDPME8214416031C00015599.5-
uridine 5'-monophosphate (UMP)UMPME8214426030C00105627-
ursocholateUrsocholic acidME821444--4648-
valerate (5:0)Valeric acidME8214457991C008031718-
valineValineME8214466287C00183909.4-
valylglycineVal-GlyME821447136487-1506-
vanillic acid glycine-ME8214483083688-1682-
vanillin sulfate-ME821449--2242-
xanthosineXanthosineME82145064959C017621075-


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-stearoyl-2-oleoyl-GPG (18:0/18:1)PG 18:0/18:1ME821451--717-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME821452677C040391050-
2,4-dihydroxybutyrate2,4-Dihydroxybutanoic acidME821453192742-1793-
2-hydroxyadipate2-Hydroxyadipic acidME821454193530C023603000-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME821455--1258-
2-isopropylmalate2-Isopropylmalic acidME82145677C025042605-
2-O-methylascorbic acid2-O-Methylascorbic acidME82145799779-1512-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME82145813120901-1543-
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME82145910964471-1660-
3,4-dihydroxybutyrate3,4-Dihydroxybutyric acidME821460--2204-
3-hydroxyadipate*3-Hydroxy-adipic acidME821461151913-3131-
3-hydroxyarachidate*3-Hydroxyeicosanoic acidME8214625282918-725-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME821463441C010891480-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME82146487C060011619-
3-methyl-2-oxobutyrateKetoisovaleric acidME82146549C00141911-
3-sulfo-L-alanineCysteic acidME82146672886C005062890-
acetylphosphateAcetylphosphateME821467186C002274013.9-
allantoinAllantoinME821468204C023501672-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME82146999823-1052-
alpha-ketoglutaramate*2-Keto-glutaramic acidME82147048-1916-
alpha-ketoglutarate2-Oxoglutaric acidME82147151C000262700-
arabinoseArabinoseME82147266308C002161804.5-
arabitol/xylitolArabitolME821473--1932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME821474--2700-
ascorbic acid 3-sulfate*-ME82147511425365-2025-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME82147669362-1149.8-
caffeic acid sulfate-ME821477--1307-
chiro-inositol1D-chiro-InositolME821478-C198913191.2-
citraconate/glutaconateCitraconic acid/Glutaconic acidME821479--2600-
cysteine s-sulfateCysteine-S-sulfateME821480115015C058242273-
cytidine 5'-diphosphocholineCDP-cholineME82148113804C003074200-
cytidine-5'-diphosphoethanolamineCDP-EthanolamineME821483123727C005704210-
cytidine 5'-monophospho-N-acetylneuraminic acidCMP-N-acetylneuraminic acidME821482448209C001283900-
dihydroorotate4,5-Dihydroorotic acidME821484648C003371910-
erythritolErythritolME821485222285C005031491-
erythronate*Erythronic acidME8214862781043-2186-
ethylmalonateEthylmalonic acidME82148711756-2785-
fructoseFructoseME8214885984C000952065-
fumarateFumaric acidME821489444972C001223084-
galactitol (dulcitol)GalactitolME82149011850C016972360-
galactonateGalactonic acidME821491128869C008803085-
galactose 1-phosphateGalactose 1-phosphateME821492123912C004464552-
galactose 6-phosphateGalactose 6-phosphateME8214933034794-4725-
galactosylglycerolGalactosylglycerolME82149416048618C054012518-
gluconateGluconic acidME82149510690C002572922-
glucosamine-6-phosphateGlucosamine 6-phosphateME821496439217C003524521.5-
glucoseGlucoseME8214975793C000312342-
glucose 6-phosphateGlucose 6-phosphateME8214985958C006684537-
glucuronateGlucuronic acidME821499444791C001913233.3-
glutarate (C5-DC)Glutaric acidME821500743C004892900-
glycerateGlyceric acidME821501752C002582070.4-
gulonate*Gulonic acidME821502152304C002572750-
homoserineHomoserineME82150312647C002632875.8-
inositol 1-phosphate (I1P)Inositol 3-phosphateME821504440194C011774785-
lactateLactic acidME821505612C001861469-
maleateMaleic acidME821506444266C013842640-
maltoseMaltoseME82150710991489C002083329.4-
mannitol/sorbitolSorbitolME8215085780C007942320-
mannonate*Mannonic acidME8215093246006-2736-
mannoseMannoseME82151018950C001592200-
mannose-6-phosphateMannose 6-phosphateME821511439198C002754510-
methylmalonate (MMA)Methylmalonic acidME821512487C021703078.4-
methylsuccinateMethylsuccinic acidME82151310349-2800-
mevalonateMevalonic acidME821514439230C021041462-
myo-inositolMyo-inositolME821515892C001373506.3-
N2-acetyllysineN(2)-AcetyllysineME82152292907C129893372.6-
N6-acetyllysineN6-AcetyllysineME82152392832C027272612.6-
N-acetylalanineN-AcetylalanineME82151788064C028471564.8-
N-acetyl-glucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME821516440364C042564052-
N-acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME821518439219C003574114-
N-acetylneuraminateN-Acetylneuraminic acidME821519439197C002703072.6-
N-formylanthranilic acidFormylanthranilic acidME821520101399C05653900-
N-glycolylneuraminate-ME821521123802C034103327.5-
orotateOrotic acidME821524967C002951638.1-
orotidineOrotidineME82152592751-2250-
pentose acid*Valeric acidME821526--2180-
pyruvatePyruvic acidME8215271060C000222650-
quinateQuinic acidME8215286508C002962432.9-
ribitolRibitolME8215296912C004741789.6-
ribonateRibonic acidME8215305460677C016852425-
riboseRiboseME8215315779C001211508.2-
ribulonate/xylulonate/lyxonate*-ME821532--2350-
ribulose/xyluloseXyluloseME821533--1400-
salicylateSalicylic acidME821534338C00805802-
sedoheptuloseGlucoheptuloseME8215355459879-2255-
succinateSuccinic acidME8215361110C000423149-
sucroseSucroseME8215375988C000893092-
threonateThreonic acidME821538151152C016202384-
trans-4-hydroxycrotonic acid-ME8215396155526-1795-
tricarballylate1,2,3-Propanetricarboxylic acidME82154014925C198064200-
UDP-galactoseUDP-galactoseME82154118068C000524000-
UDP-glucoseUDP-glucoseME8215428629C000293950-
UDP-N-acetylglucosamine/galactosamineUDP-N-acetylhexosamineME821543--3665-
uracilUracilME8215441174C001061089.7-
xyloseXyloseME821545135191C001811727-


  logo