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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-methyladenine1-MethyladenineME591268135398646C022162133-
1-methyladenosine1-MethyladenosineME59134027476C024942120-
2-aminoheptanoate2-Aminoheptanoic acidME591425227939-3160-
2'-deoxyadenosineDeoxyadenosineME59127713730C005592252-
2-dimethylaminoethanolDimethylethanolamineME5913877902C043081983-
2-hydroxyglutarate2-Hydroxyglutaric acidME59139843C02630958-
2-oxoarginine*2-OxoarginineME591408558C037711760-
2-pyrrolidinone2-PyrrolidinoneME59136312025-1262-
3-amino-2-piperidone3-Amino-2-piperidoneME5914355200225-2065-
3'-CMP3'-CMPME59126966535C05822920-
3-formylindole1H-Indole-3-carboxaldehydeME59143410256C084932736-
3-methoxytyramine3-MethoxytyramineME5912701669C055872635-
3-phosphoglycerate3-Phosphoglyceric acidME591271724C00597590-
3-S-cysteinyl-2-methylpropanoate*S-(2-Carboxypropyl)cysteineME591438--2344-
3-ureidopropionateUreidopropionic acidME591331111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME59133418189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME591349500C010352320-
4-imidazoleacetateImidazoleacetic acidME59136796215C028352055-
5-aminovalerate5-Aminopentanoic acidME591358138C004312220-
5'- GMPGMPME5912886804C00144800-
5-hydroxylysine5-HydroxylysineME5913483032849C167412790-
5-methylcytidine5-MethylcytidineME59136192918-2227-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME591278439176C001702752-
5-methylthioribose5-MethylthioriboseME5914006419710-790-
acetylcholineAcetylcholineME591346187C019962220-
adenosineAdenosineME59131760961C002122169-
agmatineAgmatineME591350199C001793057-
alanineAlanineME5913205950C000411700-
alanylleucineAla-LeuME591396259583-3055-
AMPAMPME5912766083C000201013-
argininate*Argininic acidME591407160437-2150-
arginineArginineME5912796322C000622825-
ascorbate (Vitamin C)Vitamin CME59128054670067C00072,D00018770-
asparagineAsparagineME5913256267C001521225-
aspartateAspartic acidME5912815960C000491165-
benzoyl-O-glucose-ME591405314421-2218-
beta-alaninebeta-AlanineME591282239C000991905-
beta-guanidinopropanoate3-Guanidinopropanoic acidME59137967701C030652145-
betaineBetaineME591318247C007191064-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME5914132572-2085-
cholineCholineME591341305C001141961-
citrullineCitrullineME5912929750C003271520-
CMPCMPME5912866131C00055835-
cysteineCysteineME5913195862C000971475-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME5913813080690R009002465-
cysteine sulfinic acid3-Sulfino-alanineME591401109C00606597-
cysteinylglycineCys-GlyME591284439498C014192132-
cystineCystineME59128567678C004912000-
cytidineCytidineME5913226175C004752124-
cytosineCytosineME591324597C003802060-
deoxycarnitine3-DehydroxycarnitineME59138922620C011812052-
deoxymugineic acid-ME591393--1036-
dihydroxyphenylalanine (L-DOPA)-ME5913356047C00355,D000592215-
dimethylarginine (ADMA + SDMA)DimethylarginineME591392-C21189,C036262850-
dopamineDopamineME591345681C037582385-
ectoineEctoineME591388126041C062311980-
ergothioneineErgothioneineME5914025351619C05570850-
ethanolamineEthanolamineME591297700C001891935-
feruloylputrescineSubaphyllineME5914285281796C104972862-
gamma-glutamylalaninegamma-GlutamylalanineME591394440103C037381986-
gamma-glutamylcysteinegamma-GlutamylcysteineME591330123938C006692118-
gamma-glutamylglutaminegamma-GlutamylglutamineME591337150914C052831430-
gamma-glutamylhistidinegamma-GlutamylhistidineME5913397017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME59138222885096-2940-
gamma-glutamylleucinegamma-GlutamylleucineME591343151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME5913757009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME591360111299-2992-
gamma-glutamyltryptophangamma-GlutamyltryptophanME5913733989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME59133394340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME5913667015683-2700-
glucosaminateGlucosaminic acidME59136273563C037521091-
glutamateGlutamic acidME59131033032C00025,C002171500-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME59136568662-2170-
glutamineGlutamineME5913115961C000641291-
glutamine_degradant*-ME591383--1900-
glutathione, oxidized (GSSG)Oxidized glutathioneME59130065359D00031,C001272667-
glutathione, reduced (GSH)GlutathioneME591305124886D00014,C000512000-
glycerol 3-phosphatesn-Glycero-3-phosphateME591351754C0093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME591385123874C01233659-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME59135571920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME5914313081457-577-
glycineGlycineME591287750C000371375-
glycylleucineGly-LeuME59137092843C021553059-
glycylvalineGly-ValME5913592724807-2734-
guanineGuanineME591272135398634C002422032-
histamineHistamineME591289774C003883035-
histidine betaine (hercynine)*HercynineME5914213083620-2094-
homoserine lactoneHomoserine lactoneME591352445963C197771980-
hydroxymethylpyrimidine4-Amino-5-hydroxymethyl-2-methylpyrimidineME591414777C012792207-
hydroxyprolineHydroxyprolineME5913275810C011571064-
hypotaurineHypotaurineME591290107812C00519724-
imidazole lactateImidazolelactic acidME591353793C055682040-
isoleucineIsoleucineME5912916306C16424,C00407,C064182800-
kynurenineKynurenineME591354161166C003282739-
leucineLeucineME5912946106C001232864-
leucylglycineLeu-GlyME59141179070-2778-
lysineLysineME5912955962C00047,C007392850-
methionineMethionineME5912966137C000732526-
methionine sulfoneMethionine sulfoneME59142669961-1250-
methionine sulfoxideMethionine sulfoxideME591347158980C029891272-
methylphosphateMethanolphosphateME59139113130-544-
(N(1) + N(8))-acetylspermidineAsparagineME591432-C00612,C010293080-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME591380135501639-2210-
N6-methyllysineN(6)-MethyllysineME591415164795C027282831-
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME591437193344C055452831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME591274440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME59142253859791-2100-
N-acetylarginineN-AcetylarginineME59137167427C025622245-
N-acetylasparagineN-AcetylasparagineME59136999715-785-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME591429-C01074715-
N-acetylglutamateN-Acetylglutamic acidME59135670914C006241050-
N-acetylglutamineN-AcetylglutamineME591368182230C02716845-
N-acetylhistidineN-AcetylhistidineME59137275619C029972065-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME59142711902949-880-
N-acetylprolineN-Acetyl-prolineME591377322640-1695-
N-acetylputrescineN-AcetylputrescineME591275122356C027142230-
N-acetylserineN-AcetylserineME59139565249-800-
N-alpha-acetylornithineN-AcetylornithineME591357439232C004372000-
N-carbamoylputrescineN-CarbamoylputrescineME591439502C004362015-
nicotianamine(R,S,S)-NicotianamineME5914209882882C053241800-
nicotinamideNiacinamideME591298936C001531942-
nicotinamide ribonucleotide (NMN)Nicotinamide ribotideME59134414180C00455766-
nicotinamide ribosideNicotinamide ribosideME591374439924C031502040-
nicotinateNicotinic acidME591315938C002531673-
nicotinate ribonucleosideD-RibosylnicotinateME591376161233C058411536-
N-methyl-GABA4-(Methylamino)butyric acidME59141070703C159872109-
N-methylleucine-ME5913842777993-2787-
N-methylprolineN-Methyl-prolineME591397643474-1335-
N-monomethylarginineTarginineME591423132862C038842845-
N,N-dimethylalanineN,N-DimethylalanineME5914365488191-1370-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME591433--2470-
ornithineOrnithineME5912996262C000772800-
oxindolylalanineOxyindolylalanineME59144020977764-2756-
phenethylaminePhenylethylamineME5913381001C053323065-
phenylalaninePhenylalanineME5913016140C000792878-
phenylalanylalaninePhe-AlaME5914175488196-2909-
phenylalanylglycinePhe-GlyME5914166992304-2898-
phosphatePhosphoric acidME5913021061C00009576-
phosphocholineCholine phosphateME5912831014C00588700-
phosphothreonine-ME5913993246323C12147605-
pipecolatePipecolic acidME591329--2200-
procyanidin B1Procyanidin B1ME59137811250133-1600-
prolineProlineME591303-C00148,C0007631603-
putrescinePutrescineME5912661045C001343027-
pyridoxalPyridoxalME5913041050C002502343-
pyridoxaminePyridoxamineME5913161052C005342975-
pyridoxine (Vitamin B6)PyridoxineME5913261054D084542442-
quinolinateQuinolinic acidME5912731066C03722845-
saccharopineSaccharopineME591293160556C004492530-
S-adenosylmethionine (SAM)S-AdenosylmethionineME59134234755C000193002-
S-allylcysteineS-AllylcysteineME59142498280-2690-
S-carboxymethyl-L-cysteineS-Carboxymethyl-cysteineME591404193653C037271490-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME591386616C05382540-
serineSerineME5913065951C000651239-
serotoninSerotoninME5913075202C007802550-
S-methylcysteineMethylcysteineME591406--1955-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME59140982142-900-
S-methylmethionineS-MethylmethionineME591403458C053192555-
spermidineSpermidineME5912671102C003153355-
spermineSpermineME5913081103C007503350-
thiamin (Vitamin B1)ThiamineME5913231130DG00125,C00378,D085803050-
thioprolineThioprolineME59143093176-1250-
threonineThreonineME5913126288C001881514-
trans-urocanateUrocanic acidME591309736715C007852285-
trigonelline (N'-methylnicotinate)TrigonellineME5913645570C010041388-
tryptamineTryptamineME5913321150C003983062-
tryptophanTryptophanME5913136305C000782986-
tryptophan betaineLenticinME591390442106C092132673-
tyramineTyramineME5913365610C004832540-
tyrosineTyrosineME5913216057C000822430-
valineValineME5913146287C001832479-
valylglutamineVal-GlnME5914185253209-2295-
valylglycineVal-GlyME591419136487-2444-
valylleucineVal-LeuME591412352039-3138-
xanthineXanthineME5913281188C003851032-


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
1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3)DGDG 18:3/18:3ME59150753480666-1941-
1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)*MGDG 18:3/0:0/18:3ME5915135282287C138712046-
1,2-dilinolenoyl-GPA (18:3/18:3)*PA 18:3/18:3ME5915049547161-2100-
1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)*-ME591510--2256-
1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)*-ME5915156535011-2415-
1,2-dilinoleoyl-GPA (18:2/18:2)*PA 18:2/18:2ME59149746891867-2530-
13-HODE + 9-HODEHODEME591492-C14767,C147621386-
1-linolenoyl-2-hexadecatrienoyl-digalactosylglycer...DGDG 16:3_18:3ME591516--1820-
1-linolenoyl-2-hexadecatrienoyl-galactosylglycerol...MGDG 16:3_18:3ME591508--1911-
1-linolenoyl-digalactosylglycerol (18:3)*DGMG 18:3/0:0*ME59151810349562-1399-
1-linolenoyl-galactosylglycerol (18:3)*MGMG 18:3/0:0*ME59151711497202-1455-
1-linolenoyl-GPA (18:3)*LPA 18:3/0:0*ME59149850990923-1477-
1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:...DGDG 18:2_18:3ME591509--2073-
1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/...MGDG 18:2_18:3ME591514--2209-
1-linoleoyl-2-linolenoyl-GPA (18:2/18:3)*PA 18:2/18:3*ME59149952928943-2300-
1-oleoyl-2-linoleoyl-GPA (18:1/18:2)*PA 18:1/18:2*ME59150152929548C004162800-
1-palmitoleoyl-2-linolenoyl-GPG (16:1/18:3)*PG 16:1/18:3*ME591502--2400-
1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:...DGDG 16:0_18:3ME591512--2278-
1-palmitoyl-2-linolenoyl-galactosylglycerol (16:0/...MGDG 16:0_18:3ME591520--2455-
1-palmitoyl-2-linolenoyl-GPA (16:0/18:3)*PA 16:0/18:3*ME59150052929561-2526-
1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0...DGDG 16:0_18:2ME591511--2498-
1-palmitoyl-2-linoleoyl-galactosylglycerol (16:0/1...MGDG 16:0_18:2ME591519--2731-
1-palmitoyl-2-linoleoyl-GPA (16:0/18:2)*PA 16:0/18:2*ME5914969547167-2820-
1-palmitoyl-2-linoleoyl-GPG (16:0/18:2)PG 16:0/18:2ME59147652927246-2730-
1-palmitoyl-2-oleoyl-GPA (16:0/18:1)PA 16:0/18:1ME5914755283523C138893293-
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)PG 16:0/18:1ME59147770789105-3206-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME5914856419701C040361625-
1-stearoyl-2-linoleoyl-GPG (18:0/18:2)*PG 18:0/18:2ME591503--3208-
2-linolenoyl-digalactosylglycerol (18:3)*DGMG 0:0/18:3*ME591528--1374-
2-linolenoyl-galactosylglycerol (18:3)*MGMG 0:0/18:3*ME591526--1432-
5-Hydroxy-6,7,4'-trimethoxyflavone-ME591494161271-1200-
alpha-tocopherolalpha-TocopherolME59147386472C024772522-
alpha-tocotrienolalpha-TocotrienolME5914905282347C141531986-
beta-cryptoxanthinCryptoxanthinME5914895281235C085912560-
beta-sitosterolSitosterolME591479222284C017533054-
campesterolCampesterolME591483173183C017892873-
carotene diol (1)Carotene diolME591523--1720-
carotene diol (2)Carotene diolME591524--1904-
carotene diol (3)Carotene diolME591525--1948-
dehydrophytosphingosine*DehydrophytosphingosineME59153114757418-1302-
delta-tocopheroldelta-TocopherolME59148092094C141512259-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME591495-C14152,C024832384-
gamma-tocotrienolgamma-TocotrienolME5914915282349C141551918-
genisteinGenisteinME5914815280961C06563800-
glyciteinGlyciteinME5914825317750C14536700-
hemeHemeME59148426945C000321124-
linolenoyl ethanolamideLinolenoyl-EAME5915295283449-1488-
linoleoylcholine*alpha-LinoleoylcholineME59152253481656-1388-
luteolinLuteolinME5914885280445C01514735-
N-palmitoyl-phytosphingosine (t18:0/16:0)Cer 18:0;O3/16:0ME59152710506988-2632-
oleanolateOleanolic acidME59149310494C171481644-
oleoylcholineOleoylcholineME59150659040790-1449-
palmitoylcholinePalmitoylcholineME591505151731-1482-
palmitoyl ethanolamidePalmitoyl-EAME5914744671C165121643-
pheophorbide APheophorbide aME591486253193C180211562-
pheophytin APheophytin aME591487135398712C057973176-
phytonadione (Vitamin K1)PhylloquinoneME5914715284607C020592932-
phytosphingosinePhytosphingosineME591472122121C121441367-
sphingadienineSphingadienineME5915216449795-1350-
sphinganineSphinganineME5914703126C008361413-
stigmastadienoneSpinasteroneME591530249915307-2688-
stigmasterolStigmasterolME5914785280794C054422875-


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
1,1-kestotetraose-ME5916393707011-1381-
12,13-DiHOME12,13-DiHOMEME59153910236635C148295137-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME591688--2628-
1-carboxyethylleucine1-CarboxyethylleucineME591687--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME59168459100900-2844-
1-carboxyethyltyrosine1-CarboxyethyltyrosineME591685--1846-
1-carboxyethylvaline1-CarboxyethylvalineME591686--2008-
1-kestose1-KestoseME591595-C036611054-
1-linoleoyl-digalactosylglycerol (18:2)*-ME5916685317594-5820-
1-linoleoyl-galactosylglycerol (18:2)*-ME5916665320254-5966-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME591662--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME591663--5516-
1-oleoylglycerophosphate (18:1)-ME5916235497152-5615-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME591655--5610-
1-oleoyl-sulfoquinovopyranosyl-glycerol (18:1)*SQMG 18:1ME591692--5580-
1-palmitoyl-digalactosylglycerol (16:0)*-ME591669--5979-
1-palmitoyl-galactosylglycerol (16:0)*1-Palmitoyl-galactosylglycerolME59166710413348-6161-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME5916563300276-5570-
1-palmitoyl-sulfoquinovopyranosyl-glycerol (16:0)*SQMG 16:0ME591677--5543-
1-stearoyl-GPA (18:0)LPA 18:0/0:0ME59162289567-5829-
20-hydroxyecdysone20-HydroxyecdysoneME5915985459840C026334021-
2-aminoadipatealpha-Aminoadipic acidME59154892136C00956639.2-
2'-AMPAdenosine 2'-phosphateME59162594136C009461497.7-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME591615164623-1800-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME5916785225199-5990-
2-hydroxynervonate*Hydroxynervonic acidME5916765312783-6345-
2-methylcitrate/homocitrateHomocitric acidME591661-C01251575-
2'-O-methyluridine2'-O-MethyluridineME591670102212-1831-
2-oxindole-3-acetate2-Oxindole-3-acetateME5916423080590-2076-
2-palmitoyl-digalactosylglycerol (16:0)*DGMG 0:0/16:0*ME591691--5890-
2-palmitoyl-galactosylglycerol (16:0)*-ME591690--6060-
2-palmitoyl-GPG (16:0)*LPG 0:0/16:0*ME591657--5530-
3-(3-amino-3-carboxypropyl)uridine*3-(3-amino-3-carboxypropyl)uridineME591612171198-1369-
3,4-dihydroxybenzoateProtocatechuic acidME59158272C00230729-
3-(4-hydroxyphenyl)lactate (HPLA)4-Hydroxyphenyllactic acidME5915449378C036721379-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME59163810394C017441670-
3-hydroxydecanoate3-Hydroxydecanoic acidME59159626612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME591659151492-1725-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME59158626613C207933446-
3-hydroxysebacate3-Hydroxysebacic acidME5916003017884-1282-
3-hydroxytyrosol-ME59156182755-2248-
3-indoleglyoxylic acid3-Indoleglyoxylic acidME59168273863-2140-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME591578-C00671,C06008,C034652064.2-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME591576107C056292860-
4-hydroxybenzoate4-Hydroxybenzoic acidME591589135C00156820-
4-hydroxycinnamatecis-p-Coumaric acidME591624637542C008111457-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME591568979C011791690-
5,6-dihydrouridine5,6-DihydrouridineME59161194312-1119-
5-methyluridine (ribothymidine)RibothymidineME591613445408-1778.1-
5-oxoprolinePyroglutamic acidME591558-C01879,C02237738.5-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME5916523014237-965-
9,10-DiHOME9,10-DiHOMEME5915419966640C148285180-
abscisateAbscisic acidME591591-C06082,C110603170-
aconitate [cis or trans]cis-Aconitic acidME591609-C02341,C004174580-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME591585-C032641840-
apigeninApigeninME5915945280443C014773845-
butyrate/isobutyrate (4:0)Butyric acidME591569264C002461062-
caffeateCaffeic acidME591592689043C011971165-
caproate (6:0)Caproic acidME5915568892C015852713.7-
caprylate (8:0)Caprylic acidME591557379C064234362-
catechinCatechinME5915739064C06562,D002002429-
cis-4-decenoate (10:1n6)*4Z-Decenoic acidME5916375282726-4890-
cis-urocanateUrocanic acidME5916441549103-1200-
citrateCitric acidME591566311C00158582-
coixol-ME59169410772-3619-
coniferinConiferinME5916485280372C007612607-
coumaroylquinate (1)-ME591671-C104412480-
coumaroylquinate (2)-ME591672--2345-
coumaroylquinate (3)-ME591673--2152-
coumaroylquinate (4)-ME59167440466964-1982-
coumaroylquinate (5)-ME591675--1934-
coumaryl alcohol glucoside (1)-ME5916965280847C058552409-
daidzeinDaidzeinME5916045281708C102083566-
daidzinDaidzinME591603107971C102163217-
digalactosylglycerol*GalactosylglycerolME591641--781-
dihomolinoleate (20:2n6)11Z,14Z-Eicosadienoic acidME5915706439848C165255730-
dihydroferulateDihydroferulic acidME59164514340-1928-
dihydrokaempferolAromadendrinME591627122850C009742510-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME5916015282807C165336034-
dodecadienoate (12:2)*Dodecadienoic acidME59168925480-5146-
epicatechinEpicatechinME59157472276C09728,C097272868-
erucate (22:1n9)cis-Erucic acidME591565-C083166355.6-
ethyl beta-glucopyranosideEthyl glucosideME591683121667-1519-
ferulatetrans-Ferulic acidME591616445858C014941755-
feruloylquinate (1)-ME591697--2166-
feruloylquinate (2)-ME591698--2229-
feruloylquinate (3)-ME59169910133609-2341-
feruloylquinate (4)3-O-Feruloylquinic acidME591700--2546-
feruloylquinate (5)-ME5917019799386C025722655-
FMNFMNME591579643976C000612390-
furaneolFuraneolME59163319309-2431-
galactosylglycerolGalactosylglycerolME59164016048618C05401795-
gentisateGentisic acidME5915833469C006281459.8-
gentisic acid-5-glucosideGentisic acid 5-glucosideME591660101339724-1434-
glycerolGlycerolME591571753C00116758-
glycitinGlycitinME591602187808C161953255-
heptanoate (7:0)Heptylic acidME5915558094C177143670-
hexadecadienoate (16:2n6)7Z,10Z-Hexadecadienoic acidME59166513932172-5398-
hexadecanedioate (C16)Hexadecanedioic acidME59161710459C196154615-
hexadecatrienoate (16:3n3)7,10,13-Hexadecatrienoic acidME59166491820460-5330-
histidineHistidineME5915466274C00135755.9-
hydroquinone beta-D-glucopyranosideArbutinME591631346C061861520-
indole-3-carboxylateIndole-3-carboxylic acidME59163069867C198371710-
indoleacetateIndoleacetic acidME591597802C009542200-
indoleacetylaspartate-ME5916436921620-1685-
indolelactateIndolelactic acidME59158492904C020432286-
inosineInosineME5915476021C002941602.1-
inositol hexakisphosphateInositol hexakisphosphateME591549890C01204527-
Isobar: hexose diphosphatesFructose 1,6-bisphosphateME591629-C05378,C00354,C01231551-
jasmonic acidJasmonic acidME5916205281166C084913530-
kynurenateKynurenic acidME5915403845C017172224-
linoleate (18:2n6)Linoleic acidME5915425280450C015955535-
linolenate (18:3n3 or 3n6)Octadecatrienoic acidME591608-C06426,C064275450-
methyl glucopyranoside (alpha + beta)Methyl glucoseME591658--1070-
N6-acetyllysineN6-AcetyllysineME59162692832C027271059-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME591610161466-2164-
N6-succinyladenosineSuccinyladenosineME591621165243-940-
N-acetylisoleucineN-AcetylisoleucineME591607306109-2325-
N-acetylleucineN-AcetylleucineME59156270912C027102400-
N-acetylmethionineN-AcetylmethionineME591563448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME59160674839C035192597-
N-acetyltryptophanN-Acetyl-tryptophanME591605-C031372630-
N-acetyltyrosineN-AcetyltyrosineME59159968310-1680-
N-acetylvalineN-AcetylvalineME59156466789-1704-
NAD+NADME5915725892C000061434-
naringeninNaringeninME591593932C005093437-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME591680--4676-
octadecanedioate (C18)Octadecanedioic acidME59161870095-5043-
octadecenedioate (C18:1-DC)Octadecenedioic acidME5916799543674-4875-
oleoyl ethanolamideOleoyl-EAME5915675283454-6450-
O-sulfo-L-tyrosineSulfotyrosineME591653514186-990-
oxalate (ethanedioate)Oxalic acidME591588971C00209603-
oxaloacetateOxaloacetic acidME591550970C00036575-
pantetheinePantetheineME591614439322C008312765-
pantoate(R)-Pantoic acidME5916365289105C005221143-
pantothenate (Vitamin B5)Pantothenic acidME5915596613C008641498.7-
phenylacetylaspartate-ME59169313958181-1441-
phenyllactate (PLA)Phenyllactic acidME5915873848C056072208-
phenylpyruvatePhenylpyruvic acidME591545997C001662515-
phosphoethanolamine (PE)PhosphoethanolamineME5915601015C00346638-
phosphopantetheinePantetheine 4'-phosphateME591581987C011341597-
pinoresinolPinoresinolME59164773399C053664290-
pyruvatePyruvic acidME5915521060C00022732.4-
raffinoseRaffinoseME59155310542C00492978-
rutinRutinME5915755280805C056252770-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME591543439155C000211832.4-
salicylate-glucosideSalicinME5916344596190-1643-
salidroside4-Hydroxyphenyl-2-ethylglucopyranosideME591654159278C060462534-
sinapateSinapic acidME591590637775C004821973-
soyasaponin ISoyasaponin IME591649122097C089835163-
soyasaponin IISoyasaponin IIME591650443614C120815175-
soyasaponin IIISoyasaponin IIIME59165121607811C198655176-
sulfate*SulfateME5916355152822C00059616-
syringic acidSyringic acidME59162810742C108331450-
syringinSyringinME591695-C015332754-
tetradecadienoate (14:2)*Tetradecadienoic acidME5916815312409-5292-
thymineThymineME5915541135C001781654-
tribuloside-ME5916325320686C171403933-
tyrosolTyrosolME59164610393C060442716-
uridineUridineME5915516029C002991457.6-
vanillateVanillic acidME5916198468C066721100-
xanthosineXanthosineME59158064959C017621075-
xanthurenateXanthurenic acidME5915775699C024701476-


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME591901301941-1318-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME591887677C040391050-
2,4,6-trihydroxybenzoate2,4,6-Trihydroxybenzoic acidME59188066520-781-
2,4-dihydroxybutyrate2,4-Dihydroxybutanoic acidME591884192742-1793-
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME5919069338-729-
2-hydroxyadipate2-Hydroxyadipic acidME591871193530C023603000-
2-hydroxybehenate2-Hydroxy behenic acidME591903193484-722-
2-hydroxysebacate2-Hydroxy-decanedioic acidME591905128458-2358-
2-isopropylmalate2-Isopropylmalic acidME59185577C025042605-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME59188513120901-1543-
3-dehydroshikimate3-DehydroshikimateME591879439774C026371962-
3-deoxyoctulosonate-ME591848119228C011872706.7-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME591809-C037612850-
3-hydroxyadipate3-Hydroxy-adipic acidME591892151913-3131-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME591813-C03197,C010891480-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME59180811966314C01188,C060011619-
3-hydroxysuberate3-Hydroxysuberic acidME59187022328017-3000-
3-methyl-2-oxobutyrateKetoisovaleric acidME59186449C00141911-
3-methylglutaconate3E-Methylglutaconic acidME5918881551553-2700-
3-methylglutarate/2-methylglutarateMethylglutaric acidME591900--2832-
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME59187510413C009891765-
allantoic acidAllantoic acidME591811203C004992960-
allantoinAllantoinME591837-C02350,C02348,C015511672-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME59187299823-1052-
alpha-ketoglutaramate*2-Keto-glutaramic acidME59188648C009401916-
alpha-ketoglutarate2-Oxoglutaric acidME59180651C000262700-
arabinoseArabinoseME59183166308C002161804.5-
arabitol/xylitolArabitolME591897-C00542,C01904,C003791932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME591895-C00502,C054112700-
chiro-inositol1D-chiro-InositolME591883-C198913191.2-
citramalateCitramalic acidME5918651081C008153201-
cysteine s-sulfateCysteine-S-sulfateME591859115015C058242273-
dehydroascorbateDehydroascorbic acidME591816440667C054221130-
dihydroorotate4,5-Dihydroorotic acidME591835648C003371910-
erythritolErythritolME591861222285C005031491-
erythronate*Erythronic acidME5918732781043-2186-
fructoseFructoseME5918332723872C000952065-
fumarateFumaric acidME591817444972C001223084-
galactinolGalactinolME591863439451C012354656-
galactitol (dulcitol)GalactitolME59183811850C016972360-
galactonateGalactonic acidME591868-C15930,C008803085-
galactose 1-phosphateGalactose 1-phosphateME591853123912C004464552-
glucarate (saccharate)Glucaric acidME59183933037C008183850-
glucoheptose-ME59186276599-2573-
gluconateGluconic acidME591818-C002572922-
glucosamine-6-phosphateGlucosamine 6-phosphateME591814440997C003524521.5-
glucoseGlucoseME5918275793C000312342-
glucose 6-phosphateGlucose 6-phosphateME5918155958C000924537-
glucuronateGlucuronic acidME591849-C162453233.3-
glutarate (C5-DC)Glutaric acidME591819-C004892900-
glycerateGlyceric acidME591840-C002582070.4-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME59187754575349C032742430-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME591878167572-3850-
glycolate (hydroxyacetate)Glycolic acidME591810757C001601790.4-
guanosineGuanosineME5918426802C003872051.9-
gulonate*Gulonic acidME591876152304C008002750-
inositol 1-phosphate (I1P)Inositol 3-phosphateME591821440194C011774785-
isocitrateIsocitric acidME5918445318532C004514400-
isocitric lactoneIsocitric acid lactoneME59189998259-2970-
lactateLactic acidME591825612C001861469-
linoleoyl ethanolamideLinoleoyl-EAME5918985283446-756-
lyxonateD-Lyxonic acidME591904--2350-
malateMalic acidME591822525C00497,C00149,C007113343.1-
maleateMaleic acidME591857444266C013842640-
malonateMalonic acidME591828867C003833447-
mannitol/sorbitolSorbitolME591882-C00392,C007942320-
mannonate*Mannonic acidME5918913246006-2736-
melilotoside (1)-ME591907--2161-
methylsuccinateMethylsuccinic acidME59184610349-2800-
myo-inositolMyo-inositolME591820892C001373506.3-
N2-acetyllysineN(2)-AcetyllysineME59188192907C129893372.6-
N-acetylalanineN-AcetylalanineME59184388064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME59185865065C010423143-
N-acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME591845439219C003574114-
N-delta-acetylornithineN(5)-Acetyl-ornithineME5918939920500C004372719.9-
orotateOrotic acidME591823967C002951638.1-
orotidineOrotidineME59187492751-2250-
pentose acid*Valeric acidME5919087991C008032180-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME5918241005C000744212-
protocatechuic acid-3-glucoside-ME591894274340078-2674-
pyridoxate4-Pyridoxic acidME5918696723C00847846-
quinateQuinic acidME5918566508C002962432.9-
ribitolRibitolME5918546912C00532,C01904,C00474,C003791789.6-
ribonateRibonic acidME5918665460677C016852425-
riboseRiboseME5918345779C001211508.2-
ribulose/xyluloseXyluloseME591896--1400-
salicylateSalicylic acidME591826338C00805802-
sedoheptuloseGlucoheptuloseME5918895459879C020762255-
shikimateShikimic acidME5918508742C004932725-
SQDG (18:3/16:0)SQDG 16:0_18:3ME5919026450969-742-
succinateSuccinic acidME5918121110C000423149-
sucroseSucroseME5918365988C000893092-
tartarateTartaric acidME591851-C00552,C00898,C021073500-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME59186045C022873700-
threonateThreonic acidME591867-C016202384-
tricarballylate1,2,3-Propanetricarboxylic acidME59184714925C198064200-
UDP-galactoseUDP-galactoseME59185218068C000524000-
UDP-glucoseUDP-glucoseME5918418629C000293950-
UDP-N-acetylglucosamine/galactosamineUDP-N-acetylhexosamineME591890-C00203,C000433665-
UMPUMPME5918326030C001054150-
uracilUracilME5918291174C001061089.7-
uridine 3'-monophosphate (3'-UMP)3'-UMPME591807101543C013683800-
xyloseXyloseME591830135191C001811727-


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