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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 acidME72628675810C058282064-
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME7262876451814-1989-
1-methyl-5-imidazolelactate-ME726288--1995-
1-methyladenine1-MethyladenineME726289135398646C022162133-
1-methyladenosine1-MethyladenosineME72629027476C024942120-
1-methylhistidine1-MethylhistidineME72629192105C011522755-
1-methylnicotinamide1-Methyl nicotinamideME726292457C029181940-
2-aminoadipatealpha-Aminoadipic acidME72629392136C009561912-
2'-deoxyadenosineDeoxyadenosineME72629413730C005592252-
2'-deoxyadenosine 5'-monophosphatedAMPME72629512599C003601284-
2'-deoxycytidineDeoxycytidineME72629613711C008812193-
2-hydroxyglutarate2-Hydroxyglutaric acidME72629743C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7262986426901-3050-
2'-O-methylcytidine2'-O-MethylcytidineME726299150971-2411-
2-oxoarginine*2-OxoarginineME726300558C037711760-
3-amino-2-piperidone3-Amino-2-piperidoneME7263015200225-2065-
3-aminoisobutyrate3-Aminoisobutanoic acidME72630264956C051452190-
3-formylindole1H-Indole-3-carboxaldehydeME72630310256C084932736-
3-hydroxyhexanoylcarnitine (1)CAR 6:0;3OHME726304--2918-
3-methoxytyrosine3-MethoxytyrosineME7263059307-2555-
3-methylcytidine3-MethylcytidineME72630614237477-2176-
3-methylhistidine3-MethylhistidineME72630764969C011522670-
3-phosphoglycerate3-Phosphoglyceric acidME726308724C00597590-
3-phosphoserinePhosphoserineME72630968841C02532,C01005591-
3-ureidopropionateUreidopropionic acidME726310111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME72631118189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME726312500C010352320-
4-hydroxyglutamateErythro-4-hydroxy-glutamic acidME726313439902C030791141-
4-imidazoleacetateImidazoleacetic acidME72631496215C028352055-
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME7263161136C042942310-
5,6-dihydrothymineDihydrothymineME72631893556C009061280-
5,6-dihydrouridine5,6-DihydrouridineME72631994312-780-
5-aminovalerate5-Aminopentanoic acidME726320138C004312220-
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME72631766995551-2755-
5'- GMPGMPME7263156804C00144800-
5-hydroxylysine5-HydroxylysineME7263213032849C167412790-
5-methylcytidine5-MethylcytidineME72632292918-2227-
5-methylcytosine5-MethylcytosineME72632365040C023762195-
5-methylnorleucine-ME72632494817-3116-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME726325439176C001702752-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME7263263014237-1432-
7-methylguanine7-MethylguanineME726327135398679C022422175-
acetylcarnitine (C2)CAR 2:0ME7263287045767C025712282-
adenineAdenineME726329190C001472221-
adenosineAdenosineME72633060961C002122169-
alanineAlanineME7263315950C000411700-
alanylleucineAla-LeuME726332259583-3055-
AMPAMPME7263336083C000201013-
anserineAnserineME726334112072C012622924-
arginineArginineME7263356322C000622825-
argininosuccinateArgininosuccinic acidME72633660150382C034062745-
asparagineAsparagineME7263376267C001521225-
aspartateAspartic acidME7263385960C000491165-
benzoylcarnitine*BenzoylcarnitineME726339--3041-
beta-alaninebeta-AlanineME726340239C000991905-
beta-guanidinopropanoate3-Guanidinopropanoic acidME72634167701C030652145-
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME726342--2584-
betaineBetaineME726343247C007191064-
betaine aldehydeBetaine aldehydeME726344249C005761915-
butyrylcarnitine (C4)CAR 4:0ME726345439829C028622860-
cadaverineCadaverineME726346273C016723036-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME7263472572-2085-
carnitineCarnitineME726348288C00487,C003081978-
carnosineCarnosineME726349439224C003862942-
C-glycosyltryptophanC-GlycosyltryptophanME72635010981970-2700-
cholineCholineME726351305C001141961-
citrullineCitrullineME7263529750C003271520-
CMPCMPME7263536131C00055835-
creatineCreatineME726354586C003001947-
creatinineCreatinineME726355588C007912055-
cystathionineCystathionineME726356439258C022912270-
cysteineCysteineME7263575862C000971475-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME7263583080690R009002465-
cysteinylglycineCys-GlyME726359439498C014192132-
cysteinylglycine disulfide*Cysteinylglycine disulfideME72636022833544-2547-
cystineCystineME72636167678C004912000-
cytidineCytidineME7263626175C004752124-
cytosineCytosineME726363597C003802060-
dCMPdCMPME72636413945C00239975-
deoxycarnitine3-DehydroxycarnitineME72636522620C011812052-
diacetylchitobioseN,N'-DiacetylchitobioseME726366439544C01674790-
dimethylarginine (ADMA + SDMA)DimethylarginineME726367-C21189,C036262850-
dimethylglycineDimethylglycineME726368673C036261104-
ectoineEctoineME726369126041C062311980-
ergothioneineErgothioneineME7263705351619C05570850-
formiminoglutamateFormiminoglutamic acidME726371439233C004391880-
fructosyllysineFructosyllysineME7263729839580-2784-
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME726373--2380-
gamma-glutamylalaninegamma-GlutamylalanineME726374440103C037381986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME72637565254-2784-
gamma-glutamylcitrulline*-ME726376--1644-
gamma-glutamylcysteinegamma-GlutamylcysteineME726377123938C006692118-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME7263787015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME72637992865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME726380150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME726381100099-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME7263827017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME72638322885096-2940-
gamma-glutamylleucinegamma-GlutamylleucineME726384151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME7263857009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME726386111299-2992-
gamma-glutamylserinegamma-Glu-SerME72638722844748-1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME72638876078708-1750-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME72638994340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME7263907015683-2700-
glutamateGlutamic acidME72639133032C00025,C002171500-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME72639268662-2170-
glutamineGlutamineME7263935961C000641291-
glutamine_degradant*-ME726394--1900-
glutathione, oxidized (GSSG)Oxidized glutathioneME72639565359D00031,C001272667-
glutathione, reduced (GSH)GlutathioneME726396124886D00014,C000512000-
glycerol 3-phosphatesn-Glycero-3-phosphateME726397754C0093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME726398123874C01233659-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME72639971920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME7264003081457-577-
glycineGlycineME726401750C000371375-
glycylisoleucineGly-IleME726402259613-3002-
glycylleucineGly-LeuME72640392843C021553059-
glycylvalineGly-ValME7264042724807-2734-
guanidinoacetateGuanidoacetic acidME726405763C005811937-
guanineGuanineME726406135398634C002422032-
hexanoylcarnitine (C6)CAR 6:0ME7264076426853-3358-
homoarginineHomoarginineME7264089085C019242882-
homocitrullineHomocitrullineME72640965072C024271908-
homocysteineHomocysteineME726410778C001552155-
homostachydrine*(S)-HomostachydrineME726411441447C082831750-
hydroxyasparagineHydroxyasparagineME72641215991574C206311149-
hydroxy-N6,N6,N6-trimethyllysine*-ME726413--2759-
hydroxyprolineHydroxyprolineME7264145810C011571064-
hypotaurineHypotaurineME726415107812C00519724-
imidazole lactateImidazolelactic acidME726416793C055682040-
imidazole propionateImidazole propanoateME72641770630-2263-
inosine 5'-monophosphate (IMP)IMPME7264188582C00130650-
isobutyrylcarnitine (C4)CAR 3:0;2MeME726419168379-2810-
isoleucineIsoleucineME7264206306C16424,C00407,C064182800-
isoleucylhydroxyproline*IsoleucylhydroxyprolineME72642161158802-2707-
isovalerylcarnitine (C5)CAR 4:0;3MeME726422169235C208263085-
kynurenateKynurenic acidME7264233845C017172385-
kynurenineKynurenineME726424161166C003282739-
lanthionineLanthionineME72642598504-1730-
leucineLeucineME7264266106C001232864-
leucylglutamine*Leu-GlnME7264274305457-2620-
leucylglycineLeu-GlyME72642879070-2778-
lysineLysineME7264295962C00047,C007392850-
methionineMethionineME7264306137C000732526-
methionine sulfoneMethionine sulfoneME72643169961-1250-
methionine sulfoxideMethionine sulfoxideME726432158980C029891272-
methylphosphateMethanolphosphateME72643313130-544-
N1-methylinosine1-MethylinosineME726438650095-1430-
(N(1) + N(8))-acetylspermidineAsparagineME726283-C00612,C010293080-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME726439135501639-2210-
N4-acetylcytidineN4-AcetylcytidineME726440107461-1580-
N6-methyllysineN(6)-MethyllysineME726443164795C027282831-
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME726442193344C055452831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME726441440120C037932825-
N-acetylarginineN-AcetylarginineME72644467427C025622245-
N-acetylasparagineN-AcetylasparagineME72644599715-785-
N-acetylaspartate (NAA)N-Acetylaspartic acidME72644665065C01042880-
N-acetylcysteineN-AcetylcysteineME72644712035C068091416-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME726448-C01074715-
N-acetylglucosaminylasparagineAspartylglycosamineME726449123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME72645070914C006241050-
N-acetylglutamineN-AcetylglutamineME726451182230C02716845-
N-acetylglycineN-AcetylglycineME72645210972-826-
N-acetylhistidineN-AcetylhistidineME72645375619C029972065-
N-acetylisoleucineN-AcetylisoleucineME726454306109-2600-
N-acetyl-isoputreanineN-AcetylisoputreanineME726455131802901-2305-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME72645611902949-880-
N-acetylprolineN-Acetyl-prolineME726457322640-1695-
N-acetylputrescineN-AcetylputrescineME726458122356C027142230-
N-glycolylneuraminateN-Glycoloylneuraminic acidME726459123802C03410636-
nicotinamideNiacinamideME726460936C001531942-
nicotinamide ribonucleotide (NMN)Nicotinamide ribotideME72646114180C00455766-
nicotinamide ribosideNicotinamide ribosideME726462439924C031502040-
N-methyl-GABA4-(Methylamino)butyric acidME72646370703C159872109-
N-methylpipecolateN-methyl pipecolic acidME72646411286529-1932-
N-methylprolineN-Methyl-prolineME726465643474-1335-
N-monomethylarginineTarginineME726466132862C038842845-
N,N-dimethyl-5-aminovalerateN,N-Dimethyl-5-aminovaleric acidME726436--2290-
N,N-dimethyl-pro-pro-ME726437--2500-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME72643414274897-2186-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME726435--2470-
O-methyltyrosineO-MethyltyrosineME726467-D007622790-
ophthalmateOphthalmic acidME7264687018721-2085-
ornithineOrnithineME7264696262C000772800-
oxindolylalanineOxyindolylalanineME72647020977764-2756-
pantothenate (Vitamin B5)Pantothenic acidME7264716613C008641667-
phenylacetylglycinePhenylacetylglycineME72647268144C055982317-
phenylalaninePhenylalanineME7264736140C000792878-
phenylalanylalaninePhe-AlaME7264745488196-2909-
phenylalanylglycinePhe-GlyME7264756992304-2898-
phosphatePhosphoric acidME7264761061C00009576-
phosphocholineCholine phosphateME7264771014C00588700-
phosphoethanolamine (PE)PhosphoethanolamineME7264781015C00346700-
pipecolatePipecolic acidME726479--2200-
prolineProlineME726480-C00148,C0007631603-
prolylglycinePro-GlyME7264816426709-2136-
prolylhydroxyprolinePro-hydroxyProME72648211902893-2128-
propionylcarnitine (C3)CAR 3:0ME726483107738C030172590-
pterinPterinME726484135398660C007151805-
putrescinePutrescineME7264851045C001343027-
pyridoxalPyridoxalME7264861050C002502343-
pyridoxaminePyridoxamineME7264871052C005342975-
pyridoxamine phosphatePyridoxamine 5'-phosphateME7264881053C006471932-
quinolinateQuinolinic acidME7264891066C03722845-
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME72628453481617-2400-
riboflavin (Vitamin B2)RiboflavinME726490493570C002552292-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME72649111966181C043221528-
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME72628571464477-2340-
saccharopineSaccharopineME726492160556C004492530-
S-adenosylmethionine (SAM)S-AdenosylmethionineME72649334755C000193002-
sarcosineSarcosineME7264941088C002131280-
S-carboxymethyl-L-cysteineS-Carboxymethyl-cysteineME726495193653C037271490-
serineSerineME7264965951C000651239-
serotoninSerotoninME7264975202C007802550-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME72649882142-900-
S-methylmethionineS-MethylmethionineME726499458C053192555-
spermidineSpermidineME7265001102C003153355-
spermineSpermineME7265011103C007503350-
stachydrineStachydrineME726502115244C101721440-
succinylcarnitine (C4-DC)CAR DC4:0ME72650371464481-2291-
taurineTaurineME7265041123C00245660-
thiamin monophosphateThiamine monophosphateME726506-C010812378-
thiamin (Vitamin B1)ThiamineME7265051130DG00125,C00378,D085803050-
thioprolineThioprolineME72650793176-1250-
threonineThreonineME7265086288C001881514-
tiglyl carnitine (C5)CAR 4:1;2MeME72650922833596-2962-
trigonelline (N'-methylnicotinate)TrigonellineME7265105570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME7265111145C011042100-
tryptamineTryptamineME7265121150C003983062-
tryptophanTryptophanME7265136305C000782986-
tryptophan betaineLenticinME726514442106C092132673-
tryptophylglycineTrp-GlyME726515263471-2930-
tyrosineTyrosineME7265166057C000822430-
UMPUMPME7265176030C00105590-
uracilUracilME7265181174C00106827-
urateUric acidME7265191175C00366776-
ureaUreaME7265201176C00086700-
valineValineME7265216287C001832479-
valylleucineVal-LeuME726522352039-3138-
xanthineXanthineME7265231188C003851032-


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-18:2ME726524--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME726525--2200-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME72652652925126-2300-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME72652724779386-2300-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME72652852925127-2400-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME72652934779384-2550-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME72653052925128-2750-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME72653152923882-2218-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME72653211146967-2550-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME72653310917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME726534--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME7265359547058-2550-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*PE P-18:0/18:2 or PE O-18:1/18:2ME726536--2750-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME72653742607457-3100-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME726538--1649-
1,2-dioleoyl-GPC (18:1/18:1)PC 18:1/18:1ME72653910350317-2420-
1,2-dioleoyl-GPE (18:1/18:1)PE 18:1/18:1ME7265409546757-2535-
1,2-dioleoyl-GPS (18:1/18:1)PS 18:1/18:1ME7265416438639-2800-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME726542452110D035852450-
1,2-dipalmitoyl-GPE (16:0/16:0)*PE 16:0/16:0ME726543445468-2498-
1,2-distearoyl-GPC (18:0/18:0)PC 18:0/18:0ME72654494190-2950-
1-arachidonoyl-GPI* (20:4)*LPI 20:4/0:0ME726545121596217-1500-
1-cerotoyl-GPC (26:0)*LPC 26:0/0:0ME726546--1990-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME72654724779481-1907-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME72654811988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME72654952925130-1482-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*PC 14:0/20:4ME72655024778634-1950-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME726551129657-2250-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*PE 18:1/20:4ME726552348281223-2200-
1-oleoyl-2-arachidonoyl-GPI (18:1/20:4)*PI 18:1/20:4ME726553--2568-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*PC 18:1/22:6ME72655424778955-2100-
1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)*PE 18:1/22:6ME72655552922113-2119-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME7265569546753-2270-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME726557--1628-
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME72655885036846-1555-
1-palmitoleoyl-2-oleoyl-GPC (16:1/18:1)*PC 16:1/18:1ME726559--2155-
1-palmitoleoyl-2-oleoyl-GPE (16:1/18:1)*PE 16:1/18:1ME72656052924899-2325-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME72656110747814C052082200-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME7265629546800C052102250-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME726563--2567-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME7265646441886-2055-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*PE 16:0/22:6ME7265659546799-2160-
1-palmitoyl-2-gamma-linolenoyl-GPC (16:0/18:3n6)*PC 16:0_18:3ME72656624778699-2110-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME7265675287971-2160-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME7265686436017C138752450-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME7265695283496-2600-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME72657071296232-3140-
1-palmitoyl-2-oleoyl-GPS (16:0/18:1)PS 16:0/18:1ME7265715283499C138802660-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME7265726443788-2200-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME72657324778686C038892750-
1-palmitoyl-2-stearoyl-GPE (16:0/18:0)*PE 16:0/18:0ME7265745326793-2850-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME72657586554C041021525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME7265769547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME72657716219824-2400-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME7265785289133C052102475-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME726579--3000-
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)PS 18:0/20:4ME72658024779545-2565-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME72658124778876-2300-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*PE 18:0/22:6ME7265829546798-2375-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME726583--3185-
1-stearoyl-2-linoleoyl-GPS (18:0/18:2)PS 18:0/18:2ME7265849547091-2689-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME72658524778825-2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME7265869546742-2950-
1-stearoyl-2-oleoyl-GPI (18:0/18:1)*PI 18:0/18:1ME726587--3711-
1-stearoyl-2-oleoyl-GPS (18:0/18:1)PS 18:0/18:1ME7265889547087-3000-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME726589497300-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME7265909547068-1626-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME726591--1700-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME72659274819135-1634-
3-hydroxydecanoylcarnitineCAR 10:0;3OHME726593121454166-961-
4-cholesten-3-oneCholestenoneME72659491477C005992520-
6-keto prostaglandin F1alpha6-Keto-PGF1alphaME7265955280888C05961926-
alpha-tocopherolalpha-TocopherolME72659686472C024772522-
arachidonate (20:4n6)Arachidonic acidME726597444899C002191640-
arachidoylcarnitine (C20)*CAR 20:0ME72659853477833-1512-
behenoylcarnitine (C22)*CAR 22:0ME72660171464577-1561-
behenoyl dihydrosphingomyelin (d18:0/22:0)*SM 18:0;O2/22:0ME72659944260132-3300-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME72660044260125-3250-
bilirubinBilirubinME7266025280352C004861840-
carotene diol (1)Carotene diolME726603--1720-
ceramide (d16:1/24:1, d18:1/22:1)*Cer 40:2;O2ME726604--3850-
ceramide (d18:1/14:0, d16:1/16:0)*Cer 36:1;O2ME726605--2477-
ceramide (d18:1/17:0, d17:1/18:0)*Cer 35:1;O2ME726606--3055-
ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*Cer 38:1;O2ME726607--3920-
ceramide (d18:2/24:1, d18:1/24:2)*Cer 42:3;O2ME726608--3858-
cerotoylcarnitine (C26)*CAR 26:0ME72660953477828-1649-
cholesterolCholesterolME726610-C001872707-
cis-3,4-methyleneheptanoylcarnitine-ME726611--845-
desmosterolDesmosterolME726612439577C018022364-
docosahexaenoylcholine-ME726613--1378-
eicosanoylsphingosine (d20:1)*-ME726614--1443-
eicosenoylcarnitine (C20:1)*CAR 20:1ME726615--1484-
erucoylcarnitine (C22:1)*CAR 22:1ME726616--1535-
glycosyl ceramide (d16:1/24:1, d18:1/22:1)*HexCer 40:2;O2ME726617--3373-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)*HexCer 38:1;O2ME726618--3414-
glycosyl ceramide (d18:1/23:1, d17:1/24:1)*HexCer 41:2;O2ME726619--3667-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)*HexCer 42:3;O2ME726620--3380-
glycosyl-N-(2-hydroxynervonoyl)-sphingosine (d18:1...-ME726621--3839-
glycosyl-N-behenoyl-sphingadienine (d18:2/22:0)*HexCer 18:2;O2/22:0ME726622--3420-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME726623--2623-
glycosyl-N-stearoyl-sphinganine (d18:0/18:0)*HexCer 18:0;O2/18:0ME7266246321364-3134-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)HexCer 18:1;O2/18:0ME726625--3053-
hemeHemeME72662626945C000321124-
heptadecasphingosine (d17:1)C17 SphingosineME7266275283557-1377-
hexadecasphinganine (d16:0)*C16 SphinganineME726628656816C139151300-
hexadecasphingosine (d16:1)*C16 SphingosineME72662914767871-1289-
lactosyl-N-behenoyl-sphingosine (d18:1/22:0)*LacCer 18:1;O2/22:0ME72663044260143-3842-
lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)*LacCer 18:1;O2/24:1ME726631--3778-
lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)LacCer 18:1;O2/16:0ME72663253477895-2527-
lactosyl-N-stearoyl-sphingosine (d18:1/18:0)*LacCer 18:1;O2/18:0ME72663310260120-2906-
laurylcarnitine (C12)CAR 12:0ME726634168381-1235-
lignoceroylcarnitine (C24)*CAR 24:0ME726636--1603-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME726635--3437-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*DG 18:2_20:4ME7266379543796-2590-
linoleoylcarnitine (C18:2)*CAR 18:2ME7266386450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME72663953481656-1388-
margaroylcarnitine (C17)*CAR 17:0ME72664153477803-1424-
margaroyl ethanolamide*Margaroyl-EAME72664014455158-1714-
myristoleoylcarnitine (C14:1)*CAR 14:1ME726642129691961-1316-
myristoylcarnitine (C14)CAR 14:0ME7266446426854-1350-
myristoyl dihydrosphingomyelin (d18:0/14:0)*SM 18:0;O2/14:0ME72664344260138-2060-
N-behenoyl-sphingadienine (d18:2/22:0)*Cer 18:2;O2/22:0ME726645--3911-
nervonoylcarnitine (C24:1)*CAR 24:1ME726647--1602-
nervonoyl ethanolamide (24:1)*Nervonoyl-EAME726646--2153-
N-nervonoyl-sphingadiene (d18:2/24:1)*Cer 18:2;O2/24:1ME726648--3858-
N-palmitoyl-phytosphingosine (t18:0/16:0)Cer 18:0;O3/16:0ME72664910506988-2632-
N-palmitoyl-sphingadienine (d18:2/16:0)*Cer 18:2;O2/16:0ME726650--2490-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME7266515283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME7266525283564-2893-
N-stearoyl-sphingadienine (d18:2/18:0)*Cer 18:2;O2/18:0ME726653132282053-2846-
N-stearoyl-sphinganine (d18:0/18:0)*Cer 18:0;O2/18:0ME7266545283573-3526-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME7266555283565-3392-
octanoylcarnitine (C8)CAR 8:0ME726656-C02838950-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*DG 18:1_20:4ME7266589543786-2990-
oleoylcarnitine (C18:1)CAR 18:1ME7266596441392-1423-
oleoylcholineOleoylcholineME72666059040790-1449-
oleoyl ethanolamideOleoyl-EAME7266575283454-1661-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME72666114275396-3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME72666271433693-3223-
oleoyl-oleoyl-glycerol (18:1/18:1) [1]*DG 18:1_18:1ME7266639543716-3571-
oleoyl-oleoyl-glycerol (18:1/18:1) [2]*DG 18:1_18:1ME7266649543716-3695-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME72666671464547-1357-
palmitoleoyl ethanolamide*Palmitoleoyl-EAME7266659835868-1546-
palmitoleoyl-oleoyl-glycerol (16:1/18:1) [2]*DG 16:1_18:1ME72666771768100-3154-
palmitoloelycholine-ME726668--1385-
palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]*DG 16:0_20:4ME7266729543736-2916-
palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]*DG 16:0_20:4ME7266739543736-3015-
palmitoylcarnitine (C16)CAR 16:0ME726674461C029901425-
palmitoylcholinePalmitoylcholineME726675151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME7266699939965-2290-
palmitoyl ethanolamidePalmitoyl-EAME7266704671C165121643-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*DG 16:0_18:2ME726676131801744-3197-
palmitoyl-oleoyl-glycerol (16:0/18:1) [1]*DG 16:0_18:1ME7266775282283C138613562-
palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*DG 16:0_18:1ME7266785282283C138613695-
palmitoyl-palmitoyl-glycerol (16:0/16:0) [2]*DG 16:0_16:0ME726679644078-3734-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME7266719939941-2168-
palmitoyl-sphingosine-phosphoethanolamine (d18:1/1...EPC 18:1;O2/16:0ME726680--2207-
pentadecanoylcarnitine (C15)*CAR 15:0ME726681123132011-1362-
phytosphingosinePhytosphingosineME726682122121C121441367-
retinol (Vitamin A)RetinolME726683445354C004731636-
sphingadienineSphingadienineME7266846449795-1350-
sphinganineSphinganineME7266853126C008361413-
sphingomyelin (d17:1/14:0, d16:1/15:0)*SM 31:1;O2ME726686--1950-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME726687--2082-
sphingomyelin (d17:2/16:0, d18:2/15:0)*SM 33:2;O2ME726688--1875-
sphingomyelin (d18:0/18:0, d19:0/17:0)*SM 36:0;O2ME72668944260130-2500-
sphingomyelin (d18:0/20:0, d16:0/22:0)*SM 38:0;O2ME726690--2850-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME72669111433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME72669246891763-2350-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME7266936443882-2167-
sphingomyelin (d18:1/19:0, d19:1/18:0)*SM 37:1;O2ME726694--2550-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME72669544260124-2800-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME726696--2450-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...SM 39:1;O2ME726697--3000-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME726698--2775-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)...SM 40:3;O2ME726699--2350-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME72670044260126-3200-
sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0,...SM 43:1;O2ME726701--3500-
sphingomyelin (d18:2/14:0, d18:1/14:1)*SM 32:2;O2ME726702--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME726703--2002-
sphingomyelin (d18:2/21:0, d16:2/23:0)*SM 39:2;O2ME726704--2500-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...SM 41:2;O2ME726705134757653-3000-
sphingomyelin (d18:2/23:1)*SM 18:2;O2/23:1ME726706--2500-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME72670785336023-2750-
sphingomyelin (d18:2/24:2)*SM 18:2;O2/24:2ME726708--2400-
sphingosineSphingosineME7267095280335C003191393-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]*DG 18:0_20:4ME7267126438587C001653404-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]*DG 18:0_20:4ME7267136438587-3522-
stearoylcarnitine (C18)CAR 18:0ME7267143006797-1485-
stearoyl-docosahexaenoyl-glycerol (18:0/22:6) [2]*DG 18:0_22:6ME726715--3256-
stearoyl ethanolamideStearoyl-EAME72671027902-1787-
stearoyl-linoleoyl-glycerol (18:0/18:2) [2]*DG 18:0_18:2ME726716--3762-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME7267116453725C005502450-
tricosanoyl sphingomyelin (d18:1/23:0)*SM 18:1;O2/23:0ME726717--3350-
ximenoylcarnitine (C26:1)*CAR 26:1ME726718--1607-


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 acidME7267215312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7267225312513-5780-
12-HHTrE12S-HHTrEME7267235283141C203885175-
13-HODE + 9-HODEHODEME726724-C14767,C147625275-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME726719-C169955695-
16-hydroxypalmitateJuniperic acidME72672510466C182185236.2-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME7267203083779-5993-
1-arachidonoyl-GPC* (20:4)*LPC 20:4/0:0ME72672624779476C052086074-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME72672742607465-5874-
1-arachidonylglycerol (20:4)MG 20:4ME726728-C138576250-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME726729--2628-
1-carboxyethylleucine1-CarboxyethylleucineME726730--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME72673159100900-2844-
1-carboxyethylvaline1-CarboxyethylvalineME726732--2008-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME726733--6400-
1-docosahexaenoylglycerol (22:6)MG 22:6ME72673453480995-6150-
1-eicosapentaenoylglycerol (20:5)*MG 20:5ME72673553480988-6088-
1-heptadecenoylglycerol (17:1)*MG 17:1/0:0/0:0ME726736--6390-
1-linolenoylglycerol (18:3)MG 18:3ME72673753480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME7267385283469-6477-
1-linoleoyl-GPI* (18:2)*LPI 18:2/0:0ME72673911124828-5494-
1-margaroylglycerol (17:0)MG 17:0ME726740107036-6571-
1-meadoylglycerol (20:3n9)*MG 20:3/0:0/0:0ME726741--6450-
1-myristoylglycerol (14:0)MG 16:3ME72674210957631C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME7267435283468-6650-
1-palmitoleoylglycerol (16:1)*MG 16:1ME726744--6094-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME72674514900-6550-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME7267463300276-5570-
1-palmitoyl-GPI* (16:0)LPI 16:0/0:0ME72674771296207-5564-
1-palmitoyl-GPS (16:0)*LPS 16:0/0:0ME7267489547100-5572-
1-pentadecanoylglycerol (15:0)MG 15:0ME726749190750-6200-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME726750--5816-
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*2,3-Dihydroxy-5-methylthio-4-pentenoic acidME726751--1156-
2,3-diphosphoglycerate2,3-Diphosphoglyceric acidME726752186004C01159555-
2,4-di-tert-butylphenol2,4-Ditert-butylphenolME726753--5749-
2'-AMPAdenosine 2'-phosphateME72675494136C009461497.7-
2-arachidonoylglycerol (20:4)MG 20:4ME7267555282280C138566170-
2'-deoxyadenosine 3'-monophosphate-ME726756167350-1162-
2'-deoxyguanosineDeoxyguanosineME726757135398592C003301700-
2'-deoxyinosineDeoxyinosineME726758135398593C055121688-
2'-deoxyuridineDeoxyuridineME72675913712C005261586-
2-docosahexaenoylglycerol (22:6)*MG 22:6ME72676046896303-6050-
2-eicosapentaenoylglycerol (20:5)*MG 0:0/20:5/0:0ME72676111660820-5943-
2-heptadecenoylglycerol (17:1)*MG 0:0/17:1/0:0ME726762--6284-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME7267635225199-5990-
2-hydroxybehenate2-Hydroxy behenic acidME726764193484-6384-
2-hydroxyoleate2-Hydroxyoleic acidME7267659796304-5560-
2-hydroxypalmitate2-Hydroxypalmitic acidME726766--5511.2-
2-hydroxystearate2-Hydroxystearic acidME726767-C03045,C030425695-
2-linoleoylglycerol (18:2)MG 18:2ME7267685365676-6250-
2-methylcitrate/homocitrateHomocitric acidME726769-C01251575-
2-myristoylglycerol (14:0)MG 0:0/14:0/0:0ME726770137938-6230-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME7267715319879-6500-
2'-O-methyluridine2'-O-MethyluridineME726772102212-1831-
2-palmitoleoylglycerol (16:1)*MG 16:1ME72677353480960-6016-
2-palmitoleoyl-GPC* (16:1)*LPC 0:0/16:1ME726774122164832-5720-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME726775123409-6400-
2-palmitoyl-GPC* (16:0)*LPC 0:0/16:0ME72677615061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME726777--6350-
3-(4-hydroxyphenyl)lactate (HPLA)4-Hydroxyphenyllactic acidME7267789378C036721379-
3'-AMP3'-AMPME72677941211C012671245-
3'-dephospho-acetyl-CoA-ME726780193680-2313-
3'-dephosphocoenzyme A3'-Dephospho-CoAME726781444485C008822013-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME726782188979-975-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME726783151492-1725-
3-hydroxylaurate3-Hydroxydodecanoic acidME72678494216-5175-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME72678526613C207933446-
3-hydroxystearate3-Hydroxystearic acidME7267865282907-5674-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME726787-C00671,C06008,C034652064.2-
4-chlorobenzoic acid4-Chlorobenzoic acidME7267886318C023703015-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME726789127C006421361-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME726790979C011791690-
4-methyl-2-oxopentanoateKetoleucineME72679170C002332170-
4-methylcatechol sulfate-ME72679254104170-2665-
5-dodecenoate (12:1n7)5-Dodecenoic acidME7267935312378-5224-
5-methyltetrahydrofolate (5MeTHF)5-Methyl-THFME7267943729C004401820-
5-methyluridine (ribothymidine)RibothymidineME726795445408-1778.1-
5-oxoprolinePyroglutamic acidME726796-C01879,C02237738.5-
acetyl-CoAAcetyl-CoAME726797444493C000241691-
aconitate [cis or trans]cis-Aconitic acidME726798-C02341,C004174580-
adenosine 3',5'-cyclic monophosphate (cAMP)3',5' cyclic AMPME7267996076C005751952.2-
adenylosuccinateAdenylsuccinic acidME726800440122C03794560-
adrenate (22:4n6)Adrenic acidME726801-C165275678-
arachidate (20:0)Arachidic acidME72680210467C064256240-
azelate (C9-DC)Azelaic acidME7268032266C082611276-
behenate (22:0)*Behenic acidME7268048215C082816745-
benzoateBenzoic acidME726805243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME726806189741C20775530-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME72680769362-1027-
biopterinBiopterinME726808445040C063131398-
caproate (6:0)Caproic acidME7268098892C015852713.7-
caprylate (8:0)Caprylic acidME726810379C064234362-
catechol sulfateCatechol sulfateME7268113083879-1906-
citrateCitric acidME726812311C00158582-
CoACoenzyme AME72681387642C000101448-
cysteine sulfinic acid3-Sulfino-alanineME726814109C00606637.5-
dexamethasoneDexamethasoneME7268155743C15643,D002924974-
dihomolinoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7268166439848C165255730-
dihomolinolenate (20:3n3 or 3n6)Eicosatrienoic acidME7268175280581C032425596-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME7268185282807C165336034-
docosahexaenoate (DHA; 22:6n3)DHAME726819445580C064295525-
docosapentaenoate (DPA; 22:5n3)DPAME7268206441454C165135571-
docosatrienoate (22:3n6)*10Z,13Z,16Z-Docosatrienoic acidME72682175955220-5850-
dodecadienoate (12:2)*Dodecadienoic acidME72682225480-5146-
eicosapentaenoate (EPA; 20:5n3)EPAME726823446284C064285450-
eicosenoate (20:1n9 or 1n11)cis-Gondoic acidME726824-C165265950-
erucate (22:1n9)cis-Erucic acidME726825-C083166355.6-
FADFADME726826643975C000162425-
gamma-glutamyltryptophangamma-GlutamyltryptophanME7268273989307-1960-
glycerolGlycerolME726828753C00116758-
glycochenodeoxycholateGlycochenodeoxycholic acidME72682912544C054665236.1-
guanosineGuanosineME7268306802C003871662-
heneicosapentaenoate (21:5n3)6Z,9Z,12Z,15Z,18Z-Heneicosapentaenoic acidME72683111998573-5514-
HEPES-ME72683223831-1022-
heptanoate (7:0)Heptylic acidME7268338094C177143670-
hexadecadienoate (16:2n6)7Z,10Z-Hexadecadienoic acidME72683413932172-5398-
hexadecanedioate (C16)Hexadecanedioic acidME72683510459C196154615-
hippurateHippuric acidME726836464C015862106.9-
histidineHistidineME7268376274C00135755.9-
hypoxanthineHypoxanthineME726838-C002621291.2-
indolelactateIndolelactic acidME72683992904C020432286-
inosineInosineME7268406021C002941602.1-
Isobar: hexose diphosphatesFructose 1,6-bisphosphateME726841-C05378,C00354,C01231551-
isoleucylglycineIle-GlyME726842342532-1992-
linoleate (18:2n6)Linoleic acidME7268435280450C015955535-
linolenate (18:3n3 or 3n6)Octadecatrienoic acidME726844-C06426,C064275450-
linoleoyl ethanolamideLinoleoyl-EAME7268455283446-6150-
malateMalic acidME726846525C00497,C00149,C00711615.6-
margarate (17:0)Margaric acidME72684710465-5731-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME7268485312531-5650-
methyl glucopyranoside (alpha + beta)Methyl glucoseME726849--1070-
myristate (14:0)Myristic acidME72685011005C064245440-
myristoleate (14:1n5)Myristoleic acidME7268515281119C083225346.9-
N6-acetyllysineN6-AcetyllysineME72685292832C027271059-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME726853161466-2164-
N6-succinyladenosineSuccinyladenosineME726854165243-940-
N-acetylalanineN-AcetylalanineME72685588064C02847861-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME726856188803C12270575.3-
N-acetylleucineN-AcetylleucineME72685770912C027102400-
N-acetylmethionineN-AcetylmethionineME726858448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME72685974839C035192597-
N-acetylthreonineN-AcetylthreonineME726860152204-821.6-
N-acetylvalineN-AcetylvalineME72686166789-1704-
NAD+NADME7268625892C000061434-
N-delta-acetylornithineN(5)-Acetyl-ornithineME7268639920500C00437858-
nervonate (24:1n9)*Nervonic acidME7268645281120C083236804-
N-formylkynurenineN-Formyl-L-kynurenineME726865910C02700,C02406,C156052000-
N-formylmethionineN-FormylmethionineME726866439750C031451543.8-
nisinate (24:6n3)THAME72686711792612-5657-
nonadecanoate (19:0)Nonadecenoic acidME72686812591C165356068-
N-stearoyltaurineN-Stearoyl taurineME726869168274-5782-
octadecenedioate (C18:1-DC)-ME7268709543674-4875-
oleate/vaccenate (18:1)Oleic acidME726871-C01712,C08367,C00712,C219445655-
O-sulfo-L-tyrosineSulfotyrosineME726872514186-990-
palmitate (16:0)Palmitic acidME726873985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME726874445638C083625475-
pantetheinePantetheineME726875439322C008312765-
penicillin GPenicillin GME7268765904C055513855-
pentadecanoate (15:0)Pentadecylic acidME72687713849C165375521-
phenol redPhenolsulfonphthaleinME7268784766C126003665.9-
phenol sulfatePhenyl hydrogen sulfateME72687974426C021802156-
phenyllactate (PLA)Phenyllactic acidME7268803848C056072208-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME7268811005C00074587.3-
phosphopantetheinePantetheine 4'-phosphateME726882987C011341597-
propionylglycine (C3)PropionylglycineME72688398681-960-
prostaglandin E2PGE2ME7268845280360C00584,DG00448,D000794573-
prostaglandin F2alphaPGF2alphaME7268855283078C006394658-
pseudouridinePseudouridineME72688615047C020671100-
pyridoxal phosphatePyridoxal 5'-phosphateME7268871051C00018943-
pyridoxate4-Pyridoxic acidME7268886723C008472185-
pyridoxine (Vitamin B6)PyridoxineME7268891054D084541657-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME726890439155C000211832.4-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME726891616C05382599.6-
S-methylcysteineMethylcysteineME726892--880-
stearate (18:0)Stearic acidME7268935281C015305872-
sulfate*SulfateME7268945152822C00059616-
taurochenodeoxycholateTaurochenodeoxycholic acidME726895387316C054655250-
tetradecanedioate (C14)Tetradecanedioic acidME72689613185-3985-
thymidineThymidineME7268975789C002141963.7-
thymineThymineME7268981135C001781654-
thymol sulfate-ME72689912456386C099084410-
TMPTMPME7269009700C00364883-
tyrosylglycineTyr-GlyME7269017021854-1635-
UDP-glucuronateUDP-glucuronic acidME72690217473C00167588-
uridineUridineME7269036029C002991457.6-
uridine 5'-diphosphate (UDP)UDPME7269046031C00015599.5-
xanthosineXanthosineME72690564959C017621075-
xanthosine 5'-monophosphate (xmp)XMPME72690673323C00655580-


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
1,2-dioleoyl-GPG (18:1/18:1)PG 18:1/18:1ME72690711846228-715-
1,2-dioleoyl-GPI (18:1/18:1)PI 18:1/18:1ME7269085771759-913-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME72690916081932C03916900-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME7269109547071-925-
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME72691186289645-1354-
1-palmitoleoyl-GPC* (16:1)*LPC 16:1/0:0ME72691224779461-928-
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)PG 16:0/18:1ME72691370789105-745-
1-stearoyl-2-oleoyl-GPG (18:0/18:1)PG 18:0/18:1ME72691424779551-717-
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME726915301941-1318-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME726916-C21297,C059841258-
2-hydroxynervonate*Hydroxynervonic acidME7269175312783-714-
2-O-methylascorbic acid2-O-Methylascorbic acidME72691854726398-1512-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME72691913120901-1543-
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME72692010964471-1660-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME726921-C037612850-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME726922-C03197,C010891480-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME72692311966314C01188,C060011619-
3-methyl-2-oxobutyrateKetoisovaleric acidME72692449C00141911-
3-methylglutaconate3E-Methylglutaconic acidME7269251551553-2700-
3-sulfo-L-alanineCysteic acidME72692672886C005062890-
allantoinAllantoinME726927-C02350,C02348,C015511672-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME72692899823-1052-
alpha-ketoglutaramate*2-Keto-glutaramic acidME72692948C009401916-
alpha-ketoglutarate2-Oxoglutaric acidME72693051C000262700-
arabitol/xylitolArabitolME726931-C00542,C01904,C003791932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME726932-C00502,C054112700-
CDP-cholineCDP-cholineME72693313804C003074200-
CDP-ethanolamineCDP-EthanolamineME726934123727C005704210-
cholesterol sulfateCholesterol sulfateME72693565076C18043681-
creatine phosphatePhosphocreatineME726936-C023053831-
cysteine s-sulfateCysteine-S-sulfateME726937115015C058242273-
cytidine 5'-monophospho-N-acetylneuraminic acidCMP-N-acetylneuraminic acidME726938448209C001283900-
dihydroorotate4,5-Dihydroorotic acidME726939648C003371910-
erythritolErythritolME726940222285C005031491-
erythronate*Erythronic acidME7269412781043-2186-
ethylmalonateEthylmalonic acidME72694211756-2785-
fructoseFructoseME7269432723872C000952065-
fumarateFumaric acidME726944444972C001223084-
galactitol (dulcitol)GalactitolME72694511850C016972360-
galactonateGalactonic acidME726946-C15930,C008803085-
galactosylglycerolGalactosylglycerolME72694716048618C054012518-
gluconateGluconic acidME726948-C002572922-
glucoseGlucoseME7269495793C000312342-
glucuronateGlucuronic acidME726950-C162453233.3-
glutarate (C5-DC)Glutaric acidME726951-C004892900-
glycerateGlyceric acidME726952-C002582070.4-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME72695354575349C032742430-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME726954167572-3850-
gulonate*Gulonic acidME726955152304C008002750-
inositol 1-phosphate (I1P)Inositol 3-phosphateME726956440194C011774785-
lactateLactic acidME726957612C001861469-
lyxonateD-Lyxonic acidME726958--2350-
maleateMaleic acidME726959444266C013842640-
maltoseMaltoseME72696010991489C002083329.4-
mannitol/sorbitolSorbitolME726961-C00392,C007942320-
mannonate*Mannonic acidME7269623246006-2736-
mannoseMannoseME726963-C00159,C02209,C009362200-
methylmalonate (MMA)Methylmalonic acidME726964487C021703078.4-
methylsuccinateMethylsuccinic acidME72696510349-2800-
mevalonateMevalonic acidME726966449C021041462-
myo-inositolMyo-inositolME726967892C001373506.3-
N-acetyl-glucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME726968440364C042564052-
N-acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME726969439219C003574114-
N-acetylneuraminateN-Acetylneuraminic acidME726970439197C002703072.6-
N-acetylserineN-AcetylserineME72697165249-2000-
N-acetyltaurineN-AcetyltaurineME726972159864-1249-
orotateOrotic acidME726973967C002951638.1-
orotidineOrotidineME72697492751-2250-
pyruvatePyruvic acidME7269751060C000222650-
ribitolRibitolME7269766912C00532,C01904,C00474,C003791789.6-
ribonateRibonic acidME7269775460677C016852425-
riboseRiboseME7269785779C001211508.2-
sedoheptuloseGlucoheptuloseME7269795459879C020762255-
suberate (C8-DC)Suberic acidME72698010457C082782577.6-
succinateSuccinic acidME7269811110C000423149-
threonateThreonic acidME726982-C016202384-
UDP-galactoseUDP-galactoseME72698318068C000524000-
UDP-glucoseUDP-glucoseME7269848629C000293950-
UDP-N-acetylglucosamine/galactosamineUDP-N-acetylhexosamineME726985-C00203,C000433665-
uridine 3'-monophosphate (3'-UMP)3'-UMPME726986101543C013683800-
valylglycineVal-GlyME726987136487-1519-


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