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Analysis: Reversed phase (early) 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 acidME29320375810C058282064-
1-methylhistamine1-MethylhistamineME2932043614C051273040-
1-methylnicotinamide1-Methyl nicotinamideME29327710129985C029181940-
1-ribosyl-imidazoleacetateImidazoleacetic acid ribosideME2932055117448C051312006-
2-aminobutyrate2-Aminobutyric acidME293191439691C022612059-
2-aminoheptanoate2-Aminoheptanoic acidME293300227939-3160-
2-butenoylglycine2-ButenoylglycineME2932986303498-1526-
2'-deoxycytidineDeoxycytidineME29332113711C008812193-
2-hydroxyglutarate2-Hydroxyglutaric acidME29330143C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME2932156426901-3050-
2'-O-methylcytidine2'-O-MethylcytidineME293322150971-2411-
2-oxoarginine2-OxoarginineME293257558C037711760-
3-hydroxybutyrylcarnitine (1)CAR 4:0;3OHME29329153481617-2400-
3-hydroxybutyrylcarnitine (2)CAR 4:0;3OHME293292--2340-
3-methoxytyrosine3-MethoxytyrosineME2932551670-2555-
3-methylcrotonylglycine3-MethylcrotonylglycineME293216169485-1980-
3-methylcytidine3-MethylcytidineME293323159649-2176-
3-ureidopropionateUreidopropionic acidME293330111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME29324318189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME293201500C010352320-
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME29330210413C009891148-
4-imidazoleacetateImidazoleacetic acidME29320696215C028352055-
5-aminovalerate5-Aminopentanoic acidME293223138C004312220-
5-hydroxylysine5-HydroxylysineME2932241029C167412790-
5-methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME293324440055C035922303-
5-methylcytidine5-MethylcytidineME29332592918-2227-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME293244439176C001702752-
5-methylthioribose5-MethylthioriboseME293231494-790-
7-methylguanine7-MethylguanineME29331711361C022422175-
acetylcarnitine (C2)CAR 2:0ME2932931C025712282-
adenineAdenineME293314190C001472221-
adenosine 5'-monophosphate (AMP)AMPME2933156083C000201013-
adipoylcarnitine (C6-DC)CAR DC5:0ME29329471296139-2570-
anserineAnserineME293207112072C012622924-
anthranilate2-Aminobenzoic acidME293248227C001082606-
argininateArgininic acidME293258160437-2150-
arginineArginineME293259232C000622825-
argininosuccinateArgininosuccinic acidME293260828C034062745-
asparagineAsparagineME2931786267C001521225-
aspartateAspartic acidME2931795960C000491165-
beta-alaninebeta-AlanineME293331239C000991905-
betaineBetaineME293195247C007191064-
biotinBiotinME293276171548C001202253-
butyrylcarnitine (C4)CAR 4:0ME293289439829C028622860-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME2931842572-2085-
carnitineCarnitineME29328710917C003181978-
carnosineCarnosineME293208439224C003862942-
cholineCholineME293304305C001141961-
choline phosphateCholine phosphateME2933051014C00588700-
citrullineCitrullineME2932619750C003271520-
creatineCreatineME293182586C003001947-
creatinineCreatinineME293183588C007912055-
cystathionineCystathionineME293232439258C022912270-
cysteineCysteineME2932335862C000971488-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME2931924247235-2465-
cysteine sulfinic acid3-Sulfino-alanineME293234109C00606597-
cysteinylglycine disulfideCysteinylglycine disulfideME293193--2547-
cytidineCytidineME2933266175C004752124-
cytidine 5'-monophosphate (5'-CMP)CMPME2933276131C00055835-
cytosineCytosineME293328597C003802060-
deoxycarnitine3-DehydroxycarnitineME293288134C011812052-
dimethylarginine (SDMA + ADMA)DimethylarginineME293262123831C036262850-
dimethylglycineDimethylglycineME293196673C010261104-
dimethyl sulfoneDimethyl sulfoneME2933506213C11142832-
ergothioneineErgothioneineME2933523032311C05570850-
formiminoglutamateFormiminoglutamic acidME293209439233C004391880-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME29333665254-2784-
gamma-glutamylcitrulline-ME293338--1644-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME2933377015685-2717-
gamma-glutamylglutamategamma-Glutamylglutamic acidME29333992865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME293340150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME293341165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME2933427017195-2740-
gamma-glutamylisoleucinegamma-GlutamylisoleucineME29334314253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME293344151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME2933457009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME293346111299-2992-
gamma-glutamyltryptophangamma-GlutamyltryptophanME2933473989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME29334894340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME2933497015683-2700-
glutamateGlutamic acidME293185611C000251500-
glutamineGlutamineME2931865961C000641291-
glutarylcarnitine (C5-DC)CAR DC5:0ME29322571464488-2393-
glutathione, oxidized (GSSG)Oxidized glutathioneME29319465359C001272667-
glycerol 3-phosphatesn-Glycero-3-phosphateME293303754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME293306123874C01233659-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME29330771920C00670672-
glycerophosphoserinesn-Glycero-3-phosphoserineME2933083081457-577-
glycineGlycineME293197750C000371375-
guanidinosuccinateGuanidinosuccinic acidME29320297856C031391892-
guanosineGuanosineME2933186802C003871728-
guanosine 5'- monophosphate (5'-GMP)GMPME2933196804C00144800-
hexanoylcarnitine (C6)CAR 6:0ME2932956426853-3308-
histamineHistamineME293210774C003883035-
histidine betaine (hercynine)HercynineME2933533083620-2094-
homoarginineHomoarginineME2932639085C019242882-
homocitrullineHomocitrullineME29326465072C024271908-
homostachydrine(S)-HomostachydrineME293354441447C082831750-
hydroxyasparagineHydroxyasparagineME29318097663C031241149-
hydroxymethylpyrimidine4-Amino-5-hydroxymethyl-2-methylpyrimidineME293283777C012792207-
imidazole propionateImidazole propanoateME29321170630-2263-
indolelactateIndolelactic acidME29324992904C020432600-
indolepropionate3-Indolepropionic acidME2932503744-3205-
indolin-2-oneIndolin-2-oneME293355321710C123122575-
inosine 5'-monophosphate (IMP)IMPME2933128582C00130650-
isobutyrylcarnitine (C4)CAR 3:0;2MeME293217168379-2810-
isoleucineIsoleucineME2932186306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME2932196426851-3085-
kynurenineKynurenineME293251161166C003282739-
leucineLeucineME2932205246661-2864-
lysineLysineME2932265962C000472850-
malonylcarnitineCAR DC3:0ME29329922833583-2086-
methionineMethionineME2932356137C000732526-
methionine sulfoneMethionine sulfoneME29323669961-1250-
methionine sulfoxideMethionine sulfoxideME293237158980C029891272-
methyl indole-3-acetateIndole-3-methyl acetateME29335674706-3380-
methylphosphateMethanolphosphateME29331113130-544-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME293278440810C058431260-
N1-methyladenosine1-MethyladenosineME29331627476C024942120-
N1-methylinosine1-MethylinosineME29331365095-1430-
(N(1) + N(8))-acetylspermidineAsparagineME293242--3080-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME29332092919-2210-
N4-acetylcytidineN4-AcetylcytidineME293329107461-1580-
N6-carboxyethyllysineN(6)-(2-Carboxyethyl)-lysineME293229--2695-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME293228440120C037932825-
N-acetyl-1-methylhistidineN-Acetyl-3-methylhistidineME293212193270-2100-
N-acetyl-3-methylhistidineN-Acetyl-3-methylhistidineME293213193270-2056-
N-acetylarginineN-AcetylarginineME29326567427C025622245-
N-acetylasparagineN-AcetylasparagineME29318199715-785-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME2931875255C122701035-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME29327424139-715-
N-acetylglucosaminylasparagineAspartylglycosamineME293275123826C045401212-
N-acetylputrescineN-AcetylputrescineME293245122356C027142230-
N-alpha-acetylornithineN-AcetylornithineME293266439232C004372000-
nicotinamideNiacinamideME293279936C001531942-
nicotinamide N-oxideNicotinamide N-oxideME29328072661-877-
nicotinate ribonucleosideD-RibosylnicotinateME293281161234C058411536-
N-methyl-GABA4-(Methylamino)butyric acidME29318870703C159872109-
N-methylprolineN-Methyl-prolineME293267557-1335-
N-monomethylarginineTarginineME293268132862C038842845-
N-trimethyl 5-aminovalerate-ME293227--2186-
ornithineOrnithineME2932696262C000772800-
phenylacetylglycinePhenylacetylglycineME29333468144C055982317-
phenylalaninePhenylalanineME2932416140C000792878-
phosphatePhosphoric acidME2932851061C00009576-
phosphoethanolaminePhosphoethanolamineME2933091015C00346700-
picolinatePicolinic acidME2932521018C10164910-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)CAR DC7:0ME293296--2773-
pipecolatePipecolic acidME293230849C004082200-
pro-hydroxy-proPro-hydroxyProME29327011673055-2128-
prolineProlineME293271145742C001481603-
prolylglycinePro-GlyME2933356426709-2136-
propionylcarnitine (C3)CAR 3:0ME293290107738C030172590-
putrescinePutrescineME2932461045C001343027-
pyridoxalPyridoxalME2932841050C002502343-
pyroglutaminePyroglutamineME293189134508-1900-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME2931901196C043221528-
sarcosineSarcosineME2931981088C002131280-
serineSerineME2931995951C000651239-
serotoninSerotoninME2932535202C007802550-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME29323882142-900-
S-methylmethionineS-MethylmethionineME293239458C053192555-
spermidineSpermidineME2932471102C003153355-
stachydrineStachydrineME293357115244C101721440-
suberoylcarnitine (C8-DC)CAR DC8:0ME293297--2964-
succinylcarnitine (C4-DC)CAR DC4:0ME29328671464481-2291-
taurineTaurineME2932401123C00245660-
thioprolineThioprolineME29335193176-1250-
threonineThreonineME2932006288C001881514-
tiglylcarnitine (C5:1-DC)CAR DC5:1ME29322122833596-2962-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME2932725810C011571064-
trans-urocanateUrocanic acidME293214736715C007852285-
trigonelline (N'-methylnicotinate)TrigonellineME2932825570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME2933101145C011042100-
tryptophanTryptophanME2932546305C000782986-
tyrosineTyrosineME2932566057C000822430-
uracilUracilME2933321174C00106827-
ureaUreaME2932731176C00086700-
uridine 5'-monophosphate (UMP)UMPME2933336030C00105590-
valineValineME2932226287C001832479-


Analysis: Reversed phase (late) 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-18:2ME293448--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME293489--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME293490--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)PC P-16:0/18:2 or PC O-16:1/18:2ME293491--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)PE P-16:0/18:2 or PE O-16:1/18:2ME293492--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)PC P-16:0/18:1 or PC O-16:1/18:1ME293493--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)PE P-16:0/18:1 or PE O-16:1/18:1ME293494--2600-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)PC P-16:0/16:0 or PC O-16:1/16:0ME29349511146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)LPC P-16:0 or LPC O-16:1ME29344910917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)LPE P-16:0 or LPE O-16:1ME293450--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME2934969547058-2511-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)PE P-18:0/18:2 or PE O-18:1/18:2ME293497--2633-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME293498--2950-
1-(1-enyl-stearoyl)-GPE (P-18:0)LPE P-18:0 or LPE O-18:1ME293451--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME2934535288075-2006-
1,2-dilinoleoyl-GPE (18:2/18:2)PE 18:2/18:2ME2934729546812-2083-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME293454452110-2365-
1,2-dipalmitoyl-GPE (16:0/16:0)PE 16:0/16:0ME293473445468-2498-
1-arachidonoyl-GPC (20:4n6)LPC 20:4/0:0ME293435-C052081460-
1-arachidonoyl-GPE (20:4n6)LPE 20:4/0:0ME29343642607465-1470-
1-docosahexaenoylglycerol (22:6)MG 22:6ME293452--1542-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME293437--1907-
1-linolenoyl-GPC (18:3)LPC 18:3ME293438--1410-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)PC 18:2/20:4ME293455--1969-
1-linoleoyl-2-arachidonoyl-GPE (18:2/20:4)PE 18:2_20:4ME293474--2030-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)PC 18:2/18:3ME293456--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME29343911988421C041001465-
1-linoleoyl-GPE (18:2)LPE 18:2/0:0ME29344052925130-1482-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)PC 14:0/20:4ME293457--1914-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME293458129657-2147-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)PE 18:1/20:4ME293475--2200-
1-oleoyl-2-arachidonoyl-GPI (18:1/20:4)PI 18:1/20:4ME293484--2568-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)PC 18:1/22:6ME293459--2011-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)PE 18:1/18:2ME2934769546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME29344116081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME2934429547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)PC 16:1_18:3ME293460--1850-
1-palmitoleoyl-GPC (16:1)LPC 16:1/0:0ME29344324779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME29346110747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)PE 16:0/20:4ME2934779546800-2198-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)PI 16:0/20:4ME293485--2567-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME2934626441886-2023-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)PE 16:0/22:6ME2934789546799-2119-
1-palmitoyl-2-gamma-linolenoyl-GPC (16:0/18:3n6)PC 16:0_18:3ME293463--2034-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME2934645287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME2934799546747-2275-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME293486--2730-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME2934656436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME2934805283496-2509-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)PC 16:0/16:1ME293466--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME293467--2653-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME29344486554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME2934459547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME29346816219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME2934815289133-2424-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME293487--3000-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME293469--2197-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)PC 18:0/18:2ME293470--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)PE 18:0/18:2ME2934829546749-2522-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME293488--3185-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME293471--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME293483--2858-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME293446497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME2934479547068-1626-
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME293404--1406-
3-hydroxypalmitoylcarnitineCAR 16:0;3OHME293405--1380-
4-cholesten-3-oneCholestenoneME29353091477C005992520-
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME293406--1135-
alpha-tocopherolalpha-TocopherolME29336214985C024772522-
arachidonoylcarnitine (C20:4)CAR 20:4ME293407--1353-
arachidonoylcholineArachidonoylcholineME293398--1390-
arachidoylcarnitine (C20)CAR 20:0ME293408--1512-
behenoylcarnitine (C22)CAR 22:0ME293409--1561-
behenoyl dihydrosphingomyelin (d18:0/22:0)SM 18:0;O2/22:0ME293499--3150-
behenoyl sphingomyelin (d18:1/22:0)SM 18:1;O2/22:0ME293500--3083-
beta-sitosterolSitosterolME293531222284C017533054-
bilirubin (Z,Z)BilirubinME2933585280352C004861840-
biliverdinBiliverdinME2933595353439C005001016-
campesterolCampesterolME293532173183C017892873-
carotene diol (1)Carotene diolME293364--1720-
carotene diol (2)Carotene diolME293365--1904-
carotene diol (3)Carotene diolME293366--1948-
ceramide (d16:1/24:1, d18:1/22:1)Cer 40:2;O2ME293369--3850-
ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)Cer 38:1;O2ME293370--3920-
ceramide (d18:2/24:1, d18:1/24:2)Cer 42:3;O2ME293371--3858-
cholesterolCholesterolME29353311025495C001872707-
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME293410--1057-
decanoylcarnitine (C10)CAR 10:0ME29341110245190-1130-
diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])DG 34:3ME293375--2733-
dihomo-linolenoylcarnitine (C20:3n3 or 6)CAR 20:3ME293412--1392-
dihomo-linoleoylcarnitine (C20:2)CAR 20:2ME293413--1436-
docosahexaenoylcholine-ME293399--1378-
eicosenoylcarnitine (C20:1)CAR 20:1ME293414--1484-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME293363--2384-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)HexCer 38:1;O2ME293431--3414-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)HexCer 42:3;O2ME293432--3380-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME293433--2623-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)HexCer 18:1;O2/18:0ME293434--3053-
hemeHemeME29336026945C000321124-
laurylcarnitine (C12)CAR 12:0ME29341510427569-1235-
lignoceroylcarnitine (C24)CAR 24:0ME293416--1603-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME293501--3437-
linolenoylcarnitine (C18:3)CAR 18:3ME293417--1310-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]DG 18:2_20:4ME293376--2590-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]DG 18:2_20:4ME293377--2650-
linoleoylcarnitine (C18:2)CAR 18:2ME2934186450015-1430-
linoleoylcholinealpha-LinoleoylcholineME293400--1388-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]DG 18:2_22:6ME293378--2450-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]DG 18:2_22:6ME293379--2500-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]DG 18:2_18:3ME293380--2426-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]DG 18:2_18:3ME293381--2478-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]DG 18:2_18:2ME293382--2720-
margaroylcarnitine (C17)CAR 17:0ME293419--1424-
myristoleoylcarnitine (C14:1)CAR 14:1ME29342090659872-1316-
myristoylcarnitine (C14)CAR 14:0ME2934216426854-1350-
N-behenoyl-sphingadienine (d18:2/22:0)Cer 18:2;O2/22:0ME293372--3911-
nervonoylcarnitine (C24:1)CAR 24:1ME293422--1602-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME2933965283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME2933735283564-2893-
N-stearoyl-sphingosine (d18:1/18:0)Cer 18:1;O2/18:0ME2933745283565-3392-
octadecanedioylcarnitine (C18-DC)CAR DC18:0ME293423--1227-
octadecenedioylcarnitine (C18:1-DC)CAR DC18:1ME293424--1180-
octanoylcarnitine (C8)CAR 8:0ME293425123701C02838950-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]DG 18:1_20:4ME293383--2990-
oleoylcarnitine (C18:1)CAR 18:1ME2934266441392-1423-
oleoylcholineOleoylcholineME293401--1449-
oleoyl ethanolamideOleoyl-EAME2933975283454-1661-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME293384--3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME293385--3223-
oleoyl-oleoyl-glycerol (18:1/18:1) [1]DG 18:1_18:1ME293386--3571-
oleoyl-oleoyl-glycerol (18:1/18:1) [2]DG 18:1_18:1ME293387--3695-
palmitoleoylcarnitine (C16:1)CAR 16:1ME29342771464547-1357-
palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]DG 16:1_18:2ME293388--2664-
palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]DG 16:0_20:4ME293389--2916-
palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]DG 16:0_20:4ME293390--3015-
palmitoylcarnitine (C16)CAR 16:0ME293428461C029901425-
palmitoylcholinePalmitoylcholineME293402151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)SM 18:0;O2/16:0ME2935029939965-2290-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]DG 16:0_18:2ME2933919543695-3080-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]DG 16:0_18:2ME293392--3197-
palmitoyl-oleoyl-glycerol (16:0/18:1) [2]DG 16:0_18:1ME293393-C138613695-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME2935039939941-2168-
pentadecanoylcarnitine (C15)CAR 15:0ME293429--1362-
protoporphyrin IXProtoporphyrinME2933614971C021911417-
retinalRetinalME293367638015C003761666-
retinol (Vitamin A)RetinolME293368445354C004731636-
sphingadienineSphingadienineME2935046449795-1350-
sphinganineSphinganineME2935053126C008361413-
sphinganine-1-phosphateSphinganine 1-phosphateME293506520-1431-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)SM 33:1;O2ME293507--2082-
sphingomyelin (d18:0/18:0, d19:0/17:0)SM 36:0;O2ME293508--2362-
sphingomyelin (d18:1/14:0, d16:1/16:0)SM 32:1;O2ME29350911433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME293510--2312-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME2935116443882-2167-
sphingomyelin (d18:1/19:0, d19:1/18:0)SM 37:1;O2ME293512--2330-
sphingomyelin (d18:1/20:0, d16:1/22:0)SM 38:1;O2ME293513--2685-
sphingomyelin (d18:1/20:1, d18:2/20:0)SM 38:2;O2ME293514--2383-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)SM 39:1;O2ME293515--2793-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)SM 40:2;O2ME293516--2666-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)SM 40:3;O2ME293517--2209-
sphingomyelin (d18:1/24:1, d18:2/24:0)SM 42:2;O2ME293518--3033-
sphingomyelin (d18:2/14:0, d18:1/14:1)SM 32:2;O2ME293519--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)SM 34:2;O2ME293520--2002-
sphingomyelin (d18:2/18:1)SM 18:2;O2/18:1ME293521--1904-
sphingomyelin (d18:2/21:0, d16:2/23:0)SM 39:2;O2ME293522--2330-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)SM 41:2;O2ME293523--2845-
sphingomyelin (d18:2/23:1)SM 18:2;O2/23:1ME293524--2315-
sphingomyelin (d18:2/24:1, d18:1/24:2)SM 42:3;O2ME293525--2635-
sphingomyelin (d18:2/24:2)SM 18:2;O2/24:2ME293526--2215-
sphingosineSphingosineME2935275353955C003191393-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]DG 18:0_20:4ME293394--3404-
stearoylcarnitine (C18)CAR 18:0ME2934306426855-1485-
stearoylcholineStearoylcholineME293403--1520-
stearoyl-linoleoyl-glycerol (18:0/18:2) [2]DG 18:0_18:2ME293395--3762-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME2935286453725C005502400-
tricosanoyl sphingomyelin (d18:1/23:0)SM 18:1;O2/23:0ME293529--3200-


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 acidME2936745312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME2936755312513-5780-
12,13-DiHOME12,13-DiHOMEME29365410236635C148295137-
1,2,3-benzenetriol sulfate (2)-ME293800--1709-
12-dehydrocholate12-Ketochenodeoxycholic acidME29374294235-4871-
12-HEPE12-HEPEME29361710041593-5265-
12-HETE12-HETEME2936185312983-5326-
12-HHTrE12S-HHTrEME2936195283141C203885175-
13-HODE + 9-HODEHODEME29365743013-5275-
13-methylmyristate (i15:0)Isopentadecylic acidME293636151014-5499-
14-HDoHE/17-HDoHE-ME293658--5296-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME29360064960C07326802-
15-HETE15-HETEME2936205280724C047425298-
15-methylpalmitate (i17:0)15-Methylpalmitic acidME29363717903417-5695-
16-hydroxypalmitateJuniperic acidME29365910466C182185236.2-
17-methylstearate (i19:0)Xi-17-Methyloctadecanoic acidME2936383083779-5993-
1-arachidonoyl-GPI (20:4)LPI 20:4/0:0ME293689--5482-
1-arachidonylglycerol (20:4)MG 20:4ME2937085282281C138576250-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME293709--6400-
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME293656--6800-
1-linolenoylglycerol (18:3)MG 18:3ME29371053480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME2937115283469-6477-
1-linoleoyl-GPG (18:2)LPG 18:2/0:0ME293690--5516-
1-linoleoyl-GPI (18:2)LPI 18:2/0:0ME293691--5494-
1-linoleoyl-GPS (18:2)LPS 18:2ME293692--5500-
1-methylhistidine1-MethylhistidineME29354092105C011521227-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME2937125283468-6650-
1-oleoyl-GPG (18:1)LPG 18:1/0:0ME293693--5610-
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME293694--5599-
1-palmitoleoylglycerol (16:1)MG 16:1ME293713--6094-
1-palmitoyl-GPG (16:0)LPG 16:0/0:0ME2936953300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME293696--5564-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME293697--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME293698--5794-
2-(4-hydroxyphenyl)propionate4-Hydroxyphenyl-2-propionic acidME293776102526C030801797.3-
2,8-quinolinediol sulfate-ME293811--2612-
2-aminoadipatealpha-Aminoadipic acidME293560469C00956639.2-
2-aminooctanoate2-Aminocaprylic acidME29363469522-3385-
2-aminophenol sulfate2-Aminophenyl sulfateME293801181670-1677-
2'-deoxyuridineDeoxyuridineME29376213712C005261586-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME293546164623-1800-
2-hydroxydecanoate2-Hydroxycapric acidME29366021488-4840-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME29366194180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME29366292836-5511.2-
2-hydroxystearate2-Hydroxystearic acidME29366369417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME2937145365676-6250-
2-methylbutyrylglycine2-MethylbutyrylglycineME293547193872-1884-
2-methylcitrate/homocitrateHomocitric acidME293611--575-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME2937155319879-6500-
2'-O-methyluridine2'-O-MethyluridineME293763102212-1831-
2-palmitoleoyl-GPC (16:1)LPC 0:0/16:1ME293699--5720-
2-palmitoyl-GPC (16:0)LPC 0:0/16:0ME29370015061532-6215-
2-stearoyl-GPE (18:0)LPE 0:0/18:0ME293701--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME29377791C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME293778187488-1294-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME2935849378C036721379-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME29377910394C017441670-
3,4-methylene heptanoylglycine-ME293628--3818-
3-acetylphenol sulfate3-Acetylphenol sulfateME293802--2477-
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acidME293639194501-4000-
3-dehydrocholate3-Dehydrocholic acidME293743159655-5050-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME293548188979-975-
3-hydroxybutyroylglycine-ME293629--889-
3-hydroxydecanoate3-Hydroxydecanoic acidME29366426612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME293665151492-1725-
3-hydroxylaurate3-Hydroxydodecanoic acidME29366694216-5175-
3-hydroxymyristate3-Hydroxytetradecanoic acidME29366716064-5335-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME29366826613-3446-
3-hydroxypalmitate3-Hydroxyhexadecanoic acidME293669301590-5476-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME293803--1595.5-
3-hydroxysebacate3-Hydroxysebacic acidME2936703017884-1282-
3-hydroxystearate3-Hydroxystearic acidME2936715282907-5674-
3-indoxyl sulfateIndoxyl sulfateME29357410258-2222.2-
3-methoxycatechol sulfate (2)-ME293780--2200-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME29354947C006712064.2-
3-methyl catechol sulfate (1)-ME293781--2790-
3-methylhistidine3-MethylhistidineME29354164969C01152906.3-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME293782107C056292860-
3-phosphoglycerate3-Phosphoglyceric acidME293601724C00597583-
4-acetylphenol sulfate4-Acetylphenyl sulfateME2937834684006-2375-
4-allylphenol sulfate4-Allylphenol sulfateME293812--3805-
4-ethylphenol glucuronide-ME293813--3167-
4-ethylphenylsulfate4-EthylphenolME293784-C136373580-
4-hydroxybenzoate4-Hydroxybenzoic acidME293785135C00156820-
4-hydroxycinnamatecis-p-Coumaric acidME293814637542C008111457-
4-hydroxycinnamate sulfate4-Hydroxycinnamate sulfateME2935856070438-1000-
4-hydroxyhippurate4-Hydroxyhippuric acidME293786151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME293569127C006421361-
4-hydroxyphenylacetate sulfate-ME293586--867-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME293587979C011791690-
4-methoxyphenol sulfate4-Methoxyphenol sulfateME293588--2412-
4-methyl-2-oxopentanoateKetoleucineME29355070C002332170-
4-methylcatechol sulfate-ME293787--2665-
4-vinylguaiacol sulfate4-Vinylguaiacol sulfateME293815--3354-
4-vinylphenol sulfate4-HydroxystyreneME2937886426766C056273320-
5,6-dihydrouracilDihydrouracilME293764649C004291120-
5,6-dihydrouridine5,6-DihydrouridineME29376594312-1119-
5-dodecenoate (12:1n7)5-Dodecenoic acidME2937025312378-5224-
5-hydroxyhexanoate5-Hydroxycaproic acidME293672170748-1267-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME2935751826C056351510.2-
5-methyluridine (ribothymidine)RibothymidineME293766445408-1778.1-
5-oxoprolinePyroglutamic acidME2935367405C01879738.5-
6-hydroxyindole sulfate6-Hydroxyindole sulfateME293804--2498-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME2935613014237-965-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME2937513081085C173375288.1-
7-ketodeoxycholate7-Ketodeoxycholic acidME293744188292-4821-
9,10-DiHOME9,10-DiHOMEME2936559966640C148285180-
aconitate [cis or trans]cis-Aconitic acidME293612--580-
adenosineAdenosineME29375760961C002122075.4-
adrenate (22:4n6)Adrenic acidME2937165497181C165275678-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME29355183697C032641840-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME29355299823-1126-
alpha-muricholatealpha-Muricholic acidME2937353083761C176474765-
arachidate (20:0)Arachidic acidME29367610467C064256240-
arachidonate (20:4n6)Arachidonic acidME293717444899C002195535-
azelate (C9-DC)Azelaic acidME2936402266C082611276-
benzoateBenzoic acidME293789243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME29353572715786C20775530-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME29355369362-1027-
beta-muricholatebeta-Muricholic acidME2937365283853C177264794-
biopterinBiopterinME293609445040C063131398-
butyrylglycineN-ButyrylglycineME29362688412-1470-
caprate (10:0)Capric acidME2937032969C015715090.7-
caproate (6:0)Caproic acidME2937048892C015852713.7-
caprylate (8:0)Caprylic acidME293705379C064234362-
catechol sulfateCatechol sulfateME2937903083879-1906-
C-glycosyltryptophanC-GlycosyltryptophanME29357610981970-1777-
cholateCholic acidME293737221493C006955165-
cinnamatetrans-Cinnamic acidME293816444539C004232878-
cinnamoylglycineCinnamoylglycineME293817709625-3127-
citrateCitric acidME293613311C00158582-
corticosteroneCorticosteroneME2936165753C021405040-
creatine phosphatePhosphocreatineME293534587C02305603-
daidzeinDaidzeinME2938185281708C102083566-
daidzein glucuronideDaidzein 7-O-glucuronideME29381911316354-2580-
daidzein sulfate (1)-ME293820--2843-
daidzein sulfate (2)-ME293821--3330-
dehydroisoandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME29361512594C045554745-
deoxycholateDeoxycholic acidME293745222528C044835294-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME2937186439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME2937195280581C032425596-
dihydrocaffeate sulfate (2)Dihydrocaffeic acid 3-sulfateME293822--930-
dihydroferulic acidDihydroferulic acidME29382314340-1928-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME2937205282807C165336034-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME293721445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME2937226441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME2937236441454C165135624.5-
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME2937245312556C165345823-
docosatrienoate (22:3n6)Docosatrienoic acidME293725--5850-
dodecadienoate (12:2)Dodecadienoic acidME293641--5146-
dodecanedioate (C12-DC)Dodecanedioic acidME29364212736C026782990-
dodecenedioate (C12:1-DC)Traumatic acidME293643--2700-
eicosanodioate (C20-DC)Eicosanedioic acidME29364475502-5200.9-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME293726446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME2936775282768C165265950-
equol glucuronide-ME293824--3215-
equol sulfate-ME293825--3630-
erucate (22:1n9)cis-Erucic acidME2936785281116C083166355.6-
ethyl glucuronideEthyl glucuronideME293805152226-793-
ferulatetrans-Ferulic acidME293826445858C014941755-
ferulic acid 4-sulfateFerulic acid 4-sulfateME2938276305574-1200-
flavin adenine dinucleotide (FAD)FADME293607643975C000162425-
genisteinGenisteinME2938285280961C065633754-
genistein glucuronide-ME293829--2895-
genistein sulfate-ME293830--3616-
glucuronide of C10H18O2 (12)-ME293770--4760-
glucuronide of C14H22O4 (1)-ME293771--3891-
glucuronide of C14H22O4 (2)-ME293772--3932-
glycerolGlycerolME293673753C00116758-
glycine conjugate of C10H14O2 (1)-ME293773--4335-
glycocholateGlycocholic acidME29373810140C019215163-
guaiacol sulfateGuaiacol sulfateME29379122473-2344-
heneicosapentaenoate (21:5n3)Heneicosapentaenoic acidME29372711998573-5514-
HEPES-ME29380623831-1022-
heptadecatrienoate (17:3)Heptadecatrienoic acidME29367916061034C163445390-
heptanoate (7:0)Heptylic acidME2937068094C177143670-
hexadecadienoate (16:2n6)Hexadecadienoic acidME293728--5398-
hexadecanedioate (C16-DC)Hexadecanedioic acidME29364510459C196154615-
hexadecatrienoate (16:3n3)7,10,13-Hexadecatrienoic acidME2937295312428-5330-
hexadecenedioate (C16:1-DC)-ME293646--4380-
hexanoylglycineHexanoylglycineME29363099463-2900-
hippurateHippuric acidME293792464C015862106.9-
histidineHistidineME2935426274C00135755.9-
homovanillate sulfateHomovanillic acidME29358929981063-1047-
hydroquinone sulfateQuinol sulfateME293810161220C005301395-
hypoxanthineHypoxanthineME293752790C002621291.2-
imidazole lactateImidazolelactic acidME293543440129C05568739.4-
indole-3-carboxylic acidIndole-3-carboxylic acidME29357769867C198371710-
indoleacetateIndoleacetic acidME293578802C009542200-
indoleacetylglycineN-IndoleacetylglycineME293579446640-2610-
indoleacrylateIndoleacrylic acidME29383115030923-2511-
indoxyl glucuronideInodxyl glucuronideME2935902733785-1940-
inosineInosineME2937536021C002941602.1-
isobutyrylglycineIsobutyrylglycineME29355410855600-1420-
isocaproylglycineIsocaproylglycineME293631--2820-
isovalerate (i5:0)Isovaleric acidME29355510430C082621564-
isovalerylglycineIsovalerylglycineME293556546304-1950-
kynurenateKynurenic acidME2935803845C017172224-
laurate (12:0)Lauric acidME2937073893C026795300-
linoleate (18:2n6)Linoleic acidME2937305280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME2937315280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME2936215283446-6150-
malateMalic acidME293614525C00149615.6-
margarate (17:0)Margaric acidME29368010465-5731-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME2937325312531-5650-
methyl-4-hydroxybenzoateMethylparabenME2937937456D014003671-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME293794--2873-
methyl glucopyranoside (alpha + beta)Methyl glucoseME293832--1070-
myristate (14:0)Myristic acidME29368111005C064245440-
myristoleate (14:1n5)Myristoleic acidME2936825281119C083225346.9-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME29360569698C058421668-
N-(2-furoyl)glycine2-FuroylglycineME29383321863-1525-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME29359910398396-1367-
N2,N6-diacetyllysineN,N'-Diacetyl-lysineME29356291827-1604-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME293758161466-2164-
N6-succinyladenosineSuccinyladenosineME293759165243-940-
N-acetyl-2-aminooctanoateN-Acetyl-2-aminooctanoic acidME29363595555-3943-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME29376776406C01073773-
N-acetylcarnosineN-AcetylcarnosineME2935449903482-1235-
N-acetylcitrullineN-AcetylcitrullineME293597656979C15532940-
N-acetylhistidineN-AcetylhistidineME29354575619C02997900-
N-acetylisoleucineN-AcetylisoleucineME2935572802421-2325-
N-acetylkynurenine (2)N-AcetylkynurenineME293581--2378-
N-acetylleucineN-AcetylleucineME29355870912C027102400-
N-acetylmethionineN-AcetylmethionineME293563448580C027121787-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME293564193368-942-
N-acetylphenylalanineN-AcetylphenylalanineME29357074839C035192597-
N-acetylpyrralineDehydroepiandrosteroneME293834--2545-
N-acetyltaurineN-AcetyltaurineME293565159864-800-
N-acetylthreonineN-AcetylthreonineME293539152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME293582700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME29359168310-1680-
N-acetylvalineN-AcetylvalineME29355966789-1704-
N-delta-acetylornithineN(5)-Acetyl-ornithineME2935989920500-858-
N-formylmethionineN-FormylmethionineME293566439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME293592759256-2360-
nisinate (24:6n3)THAME29373311792612-5657-
N-linoleoyltaurineN-Linoleoyl taurineME293622--5505-
N-octanoylglycineCapryloylglycineME29363284290-4335.4-
N-oleoyltaurineN-Oleoyl taurineME2936236437033-5610-
nonadecanoate (19:0)Nonadecylic acidME29368312591C165356068-
N-palmitoyltaurineN-Palmitoyl taurineME293624--5560-
N-stearoyltaurineN-Stearoyl taurineME293625168274-5782-
o-cresol sulfateo-Cresol sulfateME29379511615528-2796-
octadecadienedioate (C18:2-DC)Octadecanedioic acidME293647--4676-
octadecanedioate (C18-DC)Octadecanedioic acidME29364870095-5043-
octadecenedioate (C18:1-DC)-ME293649--4875-
oleate/vaccenate (18:1)Oleic acidME293684--5655-
ophthalmateOphthalmic acidME2935377018721-919-
O-sulfo-L-tyrosineSulfotyrosineME293807514186-990-
oxalate (ethanedioate)Oxalic acidME293604971C00209603-
palmitate (16:0)Palmitic acidME293685985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME293686445638C083625475-
pantothenatePantothenic acidME2936066613C008641498.7-
p-cresol-glucuronideP-Cresol glucuronideME293593154035-2420-
p-cresol sulfatep-Cresol sulfateME2937964615423-2890-
pentadecanoate (15:0)Pentadecylic acidME29368713849C165375521-
phenol glucuronidePhenyl glucuronideME29359487235-1800-
phenol sulfatePhenyl hydrogen sulfateME29359574426C021802156-
phenylacetatePhenyl acetateME293571999C070862150-
phenylacetylglutamateN-Phenylacetylglutamic acidME29377411579826-1630-
phenyllactate (PLA)Phenyllactic acidME2935723848C056072208-
phenylpropionylglycinePhenylpropionylglycineME293798152323-2945-
phenylpyruvatePhenylpyruvic acidME293573997C001662515-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME2936021005C00074587.3-
p-hydroxybenzaldehyde4-HydroxybenzaldehydeME293797126C006332040-
propionylglycinePropionylglycineME29362798681-960-
propyl 4-hydroxybenzoatePropylparabenME2937997175D014224794-
pseudouridinePseudouridineME29376815047C020671100-
pyridoxate4-Pyridoxic acidME2936106723C008472185-
pyrralinePyrralineME293835122228-2304-
riboflavin (Vitamin B2)RiboflavinME293608493570C002553160-
S-(3-hydroxypropyl)mercapturic acid (HPMA)N-Acetyl-S-(3-hydroxypropyl)-cysteineME2938083371179-1576-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME293567439155C000211832.4-
sebacate (C10-DC)Sebacic acidME2936505192C082771788-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME293603616C05382599.6-
S-methylcysteineMethylcysteineME29356824417-880-
S-methylglutathioneS-MethylglutathioneME2935383605667C113471075-
stearate (18:0)Stearic acidME2936885281C015305872-
stearidonate (18:4n3)Stearidonic acidME2937345312508C163005395-
suberate (C8-DC)Suberic acidME29365110457C08278804.3-
sulfate-ME2938091118C00059616-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME29377545C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME293739168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME293740387316C054655250-
taurocholateTaurocholic acidME2937416675C051225150-
taurodeoxycholateTaurodeoxycholic acidME2937482733768C054635257.4-
taurohyodeoxycholic acidTaurohyodeoxycholic acidME293749119046-5073-
tauroursodeoxycholateTauroursodeoxycholic acidME2937509848818-5025-
tetradecanedioate (C14-DC)Tetradecanedioic acidME29365213185-4000-
thymidineThymidineME2937605789C002141963.7-
thymineThymineME2937611135C001781654-
thyroxineThyroxineME2935965819C018294808-
trans-2-hexenoylglycine-ME293633--2707-
undecanedioate (C11-DC)Undecanedioic acidME29365315816-2440-
urateUric acidME2937541175C00366757.1-
uridineUridineME2937696029C002991457.6-
ursocholateUrsocholic acidME293746--4648-
ursodeoxycholateUrsodeoxycholic acidME29374731401C078805055-
xanthineXanthineME2937551188C00385910-
xanthosineXanthosineME29375664959C017621075-
xanthurenateXanthurenic acidME2935835699C024701476-


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-palmitoyl-2-oleoyl-GPI (16:0/18:1)PI 16:0/18:1ME293906--893-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)PE 18:0/22:6ME2939049546798-752-
1-stearoyl-2-oleoyl-GPG (18:0/18:1)PG 18:0/18:1ME293905--717-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME293919677C040391050-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME293843--1258-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME29385811970C05852858.6-
2-oxoadipateOxoadipic acidME29385171C003222633.1-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME2939031662C037612850-
3-hydroxyadipate3-Hydroxy-adipic acidME293893151913-3131-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME293902441C010891444-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME29384687C060011619-
3-methyl-2-oxobutyrateKetoisovaleric acidME29384749C00141911-
3-methylglutaconate3E-Methylglutaconic acidME2938481551553-2700-
3-methylglutarate/2-methylglutarateMethylglutaric acidME293894--2832-
acetylphosphateAcetylphosphateME293884186C002274013.9-
adipate (C6-DC)Adipic acidME293895196C061043000-
alanineAlanineME2938365950C000412780.3-
allantoic acidAllantoic acidME293909203C004992960-
allantoinAllantoinME293910204C023501672-
alpha-ketoglutaramate2-Keto-glutaramic acidME293840--1916-
alpha-ketoglutarate2-Oxoglutaric acidME29388551C000262700-
arabitol/xylitolArabitolME2938716912C019041932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME293872--2700-
caffeic acid sulfate-ME293924--1307-
cysteine s-sulfateCysteine-S-sulfateME293854115015C058242273-
cystineCystineME29385567678C004913424-
dihydroorotate4,5-Dihydroorotic acidME293911648C003371910-
erythritolErythritolME293920222285C005031491-
erythronateErythronic acidME2938602781043-2186-
ethylmalonateEthylmalonic acidME29384911756-2785-
fructoseFructoseME2938645984C000952065-
fumarateFumaric acidME293886444972C001223084-
gamma-glutamylthreoninegamma-GlutamylthreonineME29391576078708-3476-
gentisateGentisic acidME2938593469C00628905-
gluconateGluconic acidME29392110690C002572922-
glucoseGlucoseME29386779025C000312342-
glucuronateGlucuronic acidME293861444791C001913233.3-
glutarate (C5-DC)Glutaric acidME293896743C004892900-
glycerateGlyceric acidME293868752C002582070.4-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME293900439964C032742430-
glycerophosphoinositolsn-Glycero-3-phosphoinositolME293907167572-3850-
glycolate (hydroxyacetate)Glycolic acidME293916757C001601790.4-
guanidinoacetateGuanidoacetic acidME293839763C005812884-
gulonateGulonic acidME2938819794176C002572750-
heptenedioate (C7:1-DC)-ME293897--2816-
hypotaurineHypotaurineME293856107812C005192763.4-
isocitric lactoneIsocitric acid lactoneME29388798259-2970-
itaconateItaconic acidME293888811C004902969-
lactateLactic acidME293869612C001861468.8-
maleateMaleic acidME293898444266C013842640-
malonateMalonic acidME293892867C003833447-
mannitol/sorbitolSorbitolME2938655780C007942320-
mannoseMannoseME29386618950C001592200-
methylmalonate (MMA)Methylmalonic acidME293891487C021703078.4-
methylsuccinateMethylsuccinic acidME29385010349-2800-
myo-inositolMyo-inositolME293901892C001373506.3-
N2-acetyllysineN(2)-AcetyllysineME29385292907C129893372.6-
N6-acetyllysineN6-AcetyllysineME29385392832C027272612.6-
N-acetylalanineN-AcetylalanineME29383788064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME29383865065C010423143-
N-acetylglutamateN-Acetylglutamic acidME29384170914C006243106-
N-acetylglutamineN-AcetylglutamineME293842182230C027162140-
N-acetylglycineN-AcetylglycineME29384410972-1780-
N-acetylneuraminateN-Acetylneuraminic acidME293862439197C002703072.6-
N-acetylserineN-AcetylserineME29384565249-2000-
N-carbamoylaspartateN-Carbamoylaspartic acidME29391293072C004383800-
N-formylanthranilic acidFormylanthranilic acidME293857101399C05653900-
N-glycolylneuraminateN-Glycoloylneuraminic acidME293922123802C034103327.5-
orotateOrotic acidME293913967C002951638.1-
orotidineOrotidineME29391492751-2250-
perfluorooctanesulfonic acid (PFOS)Perfluorooctanesulfonic acidME29391774483C18142662-
pimelate (C7-DC)Pimelic acidME293899385C026562745-
pyruvatePyruvic acidME2938701060C000221083-
quinateQuinic acidME2939236508C002962432.9-
quinolinateQuinolinic acidME2938831066C037223000-
ribitolRibitolME2938736912C004741789.6-
ribonateRibonic acidME2938745460677C016852425-
riboseRiboseME2938755779C001211508.2-
ribose 1-phosphateRibose 1-phosphateME293879439236C006204025-
ribulonate/xylulonate-ME293876--2350-
ribulose/xylulose 5-phosphateRibulose 5-phosphateME293880-C001993888-
salicylateSalicylic acidME293918338C00805802-
sedoheptuloseGlucoheptuloseME2938775459879-2255-
sphingosine 1-phosphateSphingosine 1-phosphateME2939085283560C061241850-
succinateSuccinic acidME2938891110C000423149-
sucroseSucroseME2938635988C000893092-
threonateThreonic acidME293882151152C016202384-
tricarballylate1,2,3-Propanetricarboxylic acidME29389014925C198064200-
xyloseXyloseME293878135191C001811727-


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