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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
13'-Hydroxy-alpha-tocotrienol-ME525968----
1-Methylnicotinamide1-Methyl nicotinamideME525908----
1-Pyrroline-2-carboxylate/1-Pyrroline-5-carboxylat...-ME525972----
24-Oxo-1alpha-23-25-trihydroxyvitamin D3-ME525966----
2-Aminoacrylic acid2-Aminoacrylic acidME525885----
2-Deoxyguanosine/Adenosine-ME525929----
2-Methylbutyrylglycine/Isovalerylglycine-ME525984----
2-PhenylethanaminePhenylethylamineME525913----
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine-ME525938----
3-Hydroxybutyryl carnitineCAR 4:0;3OHME525935----
3-Hydroxyhexadecanoyl carnitineCAR 16:0;3OHME525963----
3-Hydroxyhexadecenoyl carnitineCAR 12:1;OHME525962----
3-Hydroxyisovaleryl carnitineCAR 4:0;OH,MeME525943----
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine3-Hydroxy-N6,N6,N6-trimethyl-lysineME525924----
3-Methylcrotonoylglycine-ME525910----
3-Oxo-10-hydroxy-octadeca-6E,8E,12Z-trienoate/3-Ox...-ME525999----
3(S)10(R)-OH-octadeca-6-trans-4,1,2-cis-trienoate-ME525951----
3-Ureidoisobutyrate/Glycylsarcosine-ME525976----
4-Acetamidobutanal-1-ME525977----
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME525901----
4-Trimethylammoniobutanal-ME525907----
5,6-dihydrothymineDihydrothymineME525892----
5-Amino-1-(5-phospho-ribosyl)imidazole-ME525919----
5-Guanidino-2-oxopentanoic acid-ME526015----
5-Hydroxytryptophol/1,2-dehydrosalsolinol/N,N-dime...-ME525994----
5-Methylthioadenosine5'-MethylthioadenosineME525939----
AcetamidopropanalAcetamidopropanalME525973----
Acetyl carnitineCAR 2:0ME525923----
Acetylcholine/4-(Trimethylammonio)butanoate-ME525983----
AdenineAdenineME525893----
ADPADPME526003----
AlanineAlanineME526034----
Alanyl-alanineAla-AlaME525902----
Alanyl-leucineAla-LeuME525922----
Alpha-linolenyl carnitine/gamma-linolenyl carnitin...CAR 18:3ME526007----
Anthranilate2-Aminobenzoic acidME525909----
AsparagineAsparagineME526018----
ATPATPME526004----
BenzoateBenzoic acidME525906----
Butyryl carnitineCAR 4:0ME525933----
C10H16O(3)-ME525993----
C18H32O4(3)-ME526000----
C20H28O2(7)-ME526002----
C20H28O(5)-ME526001----
C27H42O4(3)-ME526013----
C27H44O2(5)-ME526010----
C27H44O3(5)-ME526011----
C27H46O3(6)-ME526012----
C4H9NO2(4)-ME525969----
C6H11NO3(4)-ME525979----
C9H13N5O3(4)-ME525925----
C9H8O3(3)-ME525989----
CarnitineCarnitineME525911----
CDP cholineCDP-cholineME525954----
CDP-ethanolamineCDP-EthanolamineME525953----
CholineCholineME526019----
Choline phosphateCholine phosphateME525896----
Citr_L[e]-ME525904----
CMP-N-acetyl-beta-neuraminate-ME525956----
Coenzyme ACoenzyme AME526028----
CoumarinCoumarinME525920----
CreatineCreatineME525890----
CreatinineCreatinineME525889----
CystathionineCystathionineME526036----
CysteinylglycineCys-GlyME525895----
CytosineCytosineME525888----
Decanoyl carnitineCAR 10:0ME525950----
Decenoyl carnitineCAR 10:1ME525949----
Dopaminochrome-ME525915----
Elaidic carnitine/Vaccenyl carnitine-ME526009----
Flavin adenine dinucleotide oxidizedFADME525967----
Gamma-glutamyl-alanine/Glutamyl-alanine-1-ME525988----
GlucosamineGlucosamineME525905----
GlutamineGlutamineME526032----
Glutaryl carnitineCAR DC5:0ME525945----
Glutathionate-ME525931----
Glycine betaineBetaineME526030----
GlycylleucineGly-LeuME525987----
Glycylproline/Prolinylglycine-ME525986----
GSSGOxidized glutathioneME525955----
GuanineGuanineME526021----
Heptadecanoyl carnitineCAR 17:0ME525964----
HistamineHistamineME525971----
HistidineHistidineME526022----
HypoxanthineHypoxanthineME525894----
Imidazole-4-acetaldehydeImidazole-4-acetaldehydeME526014----
Isoputreanine/Putreanine-ME525985----
Kynurenine/Formyl-5-hydroxykynurenamine-ME525996----
Limonene/Alpha-pinene-ME525992----
Linoleyl carnitine/Linoelaidyl carnitineCAR 18:2ME526008----
Lysyl-prolineLys-ProME525934----
MethionineMethionineME526020----
Methylimidazoleacetic acidMethylimidazoleacetic acidME525900----
Methyl indole-3-acetateIndole-3-methyl acetateME525997----
MevalonateMevalonic acidME525980----
N1,N12-diacetylspermidine-ME525932----
N(2)-acetyl-ornithineN-AcetylornithineME525912----
N6,N6,N6-trimethyl-L-lysineN-6-TrimethyllysineME525921----
N(8)-acetylspermidine/N(1)-acetylspermidine-ME525991----
N-acetyl-asparagineN-AcetylasparagineME525903----
N-acetyl-glucosamineN-Acetyl-D-glucosamineME525917----
N-acetylneuraminic acidN-Acetylneuraminic acidME525940----
N-acetylputrescineN-AcetylputrescineME525898----
NAD+NAD+ME525958----
NADP+NADP+ME525959----
NeuNGc-ME525941----
NicotinamideNiacinamideME525897----
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME525887----
N,N-dimethylglycineDimethylglycineME526017----
N-ribosylnicotinamideNicotinamide ribosideME525936----
Octanoyl carnitineCAR 8:0ME525948----
Octenoyl carnitineCAR 8:1ME525947----
OrnithineOrnithineME525975----
Palmitoyl carnitineCAR 16:0ME525961----
Pendtadenoyl carnitine-ME525960----
Perillyl aldehydePerillyl aldehydeME525926----
PhenylacetaldehydePhenylacetaldehydeME526016----
PhenylalaninePhenylalanineME526024----
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME525891----
Pipecolic acid-2Pipecolic acidME525978----
ProlineProlineME526035----
Propionyl carnitineCAR 3:0ME525928----
Pseudoecgonine/Ecgonine-ME525990----
PyridoxalPyridoxalME525916----
RiboflavinRiboflavinME526027----
S-(2-Methylpropanoyl)-dihydrolipoamideS-(2-Methylpropionyl)-dihydrolipoamide-EME525946----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME526025----
S-adenosyl-L-methionineS-AdenosylmethionineME526026----
Salsolinol/N,N-dimethyldopaminequinone-1-ME525995----
SerineSerineME525886----
SerotoninSerotoninME525927----
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME525918----
SpermidineSpermidineME526023----
Spermidine dialdehyde-1-ME525981----
Spermidine dialdehyde-2-ME525982----
Sphingosine/1-Hydroxy-3-oxooctadecan-2-aminium-ME525998----
Stearoyl carnitineCAR 18:0ME525965----
Succinyl carnitineCAR DC4:0ME525937----
Tetradecanoyl carnitine(myristoyl carnitine)CAR 14:0ME526005----
Tetradecenoyl carnitineCAR 14:1ME525957----
ThiamineThiamineME525944----
ThreonineThreonineME526029----
Thymine/Imidazol-4-ylacetate-ME525974----
Tiglyl carnitineCAR 4:1;2MeME525942----
Trans-hexadec-2-enoyl carnitineCAR 16:1(2E)ME526006----
TyramineTyramineME525914----
TyrosineTyrosineME526033----
UDPUDPME525952----
Ureidopropionic acid/Glycyl-glycine-ME525970----
UrocanateUrocanic acidME525899----
ValineValineME526031----
XanthosineXanthosineME525930----


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
12,13-Epoxy-9-hydroperoxy-10E-octadecenoate-ME526124----
1,3-Diphosphoglycerate /2,3-Diphosphoglycerate /(1...-ME526141----
1-Piperideine-6-carboxylate/1-piperideine-2-carbox...-ME526153----
2-Amino-3-oxobutanoic acid-ME526046----
2-Aminoadipatealpha-Aminoadipic acidME526155----
2-Aminomuconate2-Aminomuconic acidME526066----
[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteineCysteineME526093----
2-Hydroxy-4-methylpentanoateD-Leucic acidME526061----
2-Keto-3-deoxy-glycero-galactononic acid 9-phospha...-ME526098----
2-Methylglutaconic acid2-Methylglutaconic acidME526063----
2-OxoadipateOxoadipic acidME526067----
2-Oxoglutaramate2-Keto-glutaramic acidME526055----
2-Oxoglutarate2-Oxoglutaric acidME526056----
3-Dehydro-L-gulonate/D-glucuronate/L-iduronate-ME526165----
3-Deoxy-glycero-galacto-2-nonulosonic acid-ME526094----
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME526074----
3-Hydroxypropionate/Glyceraldehyde/Glycerone-ME526137----
3-Keto-galactose/Gulonolactone-ME526161----
3-Methyl-2-oxobutanoateKetoisovaleric acidME526052----
3-Methyl-2-oxopentanoate/4-Methyl-2-oxopentanoate(...-ME526154----
3-(Methylthio)propionate3-Methyl-thiopropionic acidME526047----
3-Oxo-6(R)-hydroxy-tetradec-8-cis-enoate/3-oxo-6(S...-ME526185----
3-Oxo-8(R)-hydroxy-hexadeca-6E10Z-dienoate/3-oxo-8...-ME526187----
3-OxopropanoateMalonic semialdehydeME526136----
3-Sulfino-L-alanine3-Sulfino-alanineME526043----
3-Sulfonatolactate-ME526044----
4-Hydroperoxy-2-nonenal-ME526087----
4-Hydroxy-2-nonenal/3,4-epoxynonanal-ME526176----
(4-Hydroxy-3-methoxyphenyl)acetaldehyde-ME526086----
4-Hydroxybenzoate/Gentisate aldehyde-ME526073----
4-Hydroxyglutamate semialdehyde-ME526148----
4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-...-ME526172----
4-Nitrophenolate-ME526062----
4-Oxo-2-nonenal-ME526175----
4-Pyridoxate4-Pyridoxic acidME526080----
5,6-Dihydrouracil/3-Cyanoalanine-ME526144----
5-Amino-1-(5-Phospho-ribosyl)imidazole-4-carboxami...-ME526097----
5-Methoxyindoleacetate5-Methoxyindoleacetic acidME526106----
5-Oxoproline/1-Pyrroline-3-hydroxy-5-carboxylate-ME526146----
6-Hydroxy-tetradeca-trienoate/6-Hydroxy-tetradeca-...-ME526114----
6-Phosphogluconic acid6-Phosphogluconic acidME526072----
7,9-Dihydro-1H-purine-2,6,8,8(3H)-trione-ME526059----
8,11,14-Eicosatrienoic acid (DGLA)Dihomo-gamma-linolenic acidME526125----
9(10)-EpOME/12(13)-EpOME-ME526190----
9,10-Hydroxyoctadec-12(Z)-enoate/12,13-hydroxyocta...-ME526191----
AcetoacetateAcetoacetic acidME526225----
Adipic acidAdipic acidME526064----
ADP-mannose/GDP-fucose/ADP-glucoside-ME526206----
ADP-riboseADP-riboseME526129----
Adrenochrome/N-benzoylglycinate-ME526177----
AMPAMPME526181----
Arabinitol/Xylitol/Ribitol-ME526150----
Arachidonic acidArachidonic acidME526194----
ArginineArginineME526068----
AscorbateVitamin CME526233----
AspartateAspartic acidME526232----
Azelaic acidAzelaic acidME526088----
Beta-hydroxy-beta-methylbutyrate-ME526053----
C12H22O11(6)-ME526183----
C14H24O3(4)-ME526184----
C16H26O3(4)-ME526186----
C20H30O2(4)-ME526193----
C20H30O3(6)-ME526196----
C20H30O4(18)-ME526198----
C20H30O5(11)-ME526201----
C20H32O3(12)-ME526197----
C20H32O4(21)-ME526199----
C20H32O5(15)-ME526202----
C20H34O4(4)-ME526200----
C27H46O4(3)-ME526210----
C3H4O2(3)-ME526041----
C3H6O2(4)-ME526042----
C4H6O3(3)-ME526142----
C4H8O3(3)-ME526143----
C5H10O5(6)-ME526149----
C5H11O8P(5)-ME526152----
C5H9NO3(5)-ME526054----
C6H12O6(5)-ME526162----
C8H16NO9P(4)-ME526174----
CaprateCapric acidME526100----
Cholesterol sulfateCholesterol sulfateME526135----
Cis-aconitate/dehydroascorbate-ME526157----
Citrate/isocitrate/Diketogulonic acid-ME526164----
Clupanodonic acid/docosa-4,7,10,13,16-pentaenoic a...-ME526204----
CMPCMPME526095----
CystathionineCystathionineME526077----
CysteateCysteic acidME526216----
CytidineCytidineME526180----
Deoxycholate/chenodeoxycholate-ME526208----
DeoxyuridineDeoxyuridineME526090----
Dihydroxyacetone phosphateDihydroxyacetone phosphateME526236----
Dihydroxy-tetradec-enoate/Dihydroxy-tetradec-enoat...-ME526116----
DiphosphatePyrophosphateME526213----
Docosahexaenoate(DHA)DHAME526203----
Dodecanedioic acidDodecanedioic acidME526110----
Eicosenoic acidEicosenoic acidME526126----
Erythrose 4-phosphateErythrose 4-phosphateME526051----
ErythruloseErythruloseME526048----
Ethamp[c]-ME526215----
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME526169----
Fructoseglycine-ME526082----
Fructoselysine 3-phosphate-ME526127----
FructosyllysineFructosyllysineME526111----
Fucose 1-phosphateFucose 1-phosphateME526070----
Fucose/Fuculose-ME526156----
FumarateFumaric acidME526231----
G6P/F6PGlucose 6-phosphateME526168----
GalactosylglycerolGalactosylglycerolME526092----
Gama-glutamyl-aminobutyrate-ME526091----
Gamma-Glutamyl-cysteinegamma-GlutamylcysteineME526083----
GDP-mannoseGDP-mannoseME526131----
Glucaric acidGlucaric acidME526219----
GluconateGluconic acidME526167----
Glucosamine 6-phosphateGlucosamine 6-phosphateME526071----
GlucoseGlucoseME526227----
Glucuronate 1-phosphate-ME526220----
Glucurono-6,3-lactone-ME526160----
GlutamateGlutamic acidME526226----
GlycerateGlyceric acidME526139----
Glycerate 3-phosphate/Glycerate 2-phosphate-ME526140----
Glycerol 3-phosphatesn-Glycero-3-phosphateME526045----
GlycineGlycineME526234----
GlycolateGlycolic acidME526037----
GlyoxylateGlyoxylic acidME526214----
GuanosineGuanosineME526240----
GulonateGulonic acidME526166----
Hexadecanedioic acidHexadecanedioic acidME526121----
Homovanillate/3-(4-hydroxyphenyl)lactate/3-Methoxy...-ME526179----
Hydroxy-dodec-6Z-enoate/4(S)-hydroxy-dodec-6Z-enoa...-ME526182----
HypotaurineHypotaurineME526039----
IMPIMPME526238----
InosineInosineME526239----
Isoleucine/LeucineLeucine/IsoleucineME526211----
Itaconate/Mesaconate-ME526147----
KynurenateKynurenic acidME526102----
LactateLactic acidME526224----
Lactoylglutathionate-ME526128----
LaurateLauric acidME526108----
Lditol/Glucitol/Galactitol-ME526163----
Linoleic acid/linoelaidic acid (all trans C18:2)/o...-ME526188----
LipoateLipoic acidME526081----
LysineLysineME526065----
MalateMalic acidME526049----
Malonate/3-Hydroxypyruvate-ME526138----
MargarateMargaric acidME526122----
Methylisocitric acid/2-methylcitrate-ME526170----
MethylmalonateMethylmalonic acidME526145----
Myo-inositolMyo-inositolME526228----
MyristateMyristic acidME526113----
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamideFGARME526084----
N-acetyl-aspartate/2-Amino-3-oxoadipate-ME526159----
N-acetyl-cystathionineN-AcetylcystathionineME526221----
N-acetyl-glutamateN-Acetylglutamic acidME526076----
NADHNADHME526132----
N-Carbamoyl-aspartateN-Carbamoylaspartic acidME526060----
N-Formimidoyl-glutamate-ME526158----
N-formylanthranilate/noradrenochrome-ME526173----
N(omega)-(Arginino)succinate-ME526104----
NonanoatePelargonic acidME526085----
Oleic acid/elaidate/trans-vaccenateOctadecenoic acidME526189----
Omega hydroxy dodecanoate (n-C12:0)12-Hydroxy lauric acidME526109----
Omega hydroxy hexadecanoate (n-C16:0)Juniperic acidME526120----
Omega hydroxy tetradecanoate (n-C14:0)-ME526115----
OrotateOrotic acidME526058----
OxalateOxalic acidME526038----
Oxalatosuccinate-ME526069----
OxaloacetateOxaloacetic acidME526217----
PalmitatePalmitic acidME526119----
PalmitoleatePalmitoleic acidME526118----
PantothenatePantothenic acidME526089----
PentadecanoatePentadecylic acidME526117----
Phenylacetate/(4-hydroxyphenyl)acetaldehyde-ME526171----
PhosphoenolpyruvatePhosphoenolpyruvic acidME526237----
Phytanic acid/arachidic acid-ME526195----
Picolinic acid/Nicotinate-ME526218----
Pristanic acidPristanic acidME526192----
PyruvatePyruvic acidME526222----
QuinolinateQuinolinic acidME526075----
Salsolinol 1-carboxylate-ME526107----
SarcosineSarcosineME526223----
SebacicacidSebacic acidME526103----
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME526078----
StearateStearic acidME526123----
Suberic acidSuberic acidME526079----
SuccinateSuccinic acidME526235----
SulfoglycolithocholateSulfoglycolithocholic acidME526133----
TaurineTaurineME526040----
Taurocholic acidTaurocholic acidME526134----
Taurodeoxycholic acid/taurochenodeoxycholate-ME526209----
Tetradecenoate (n-C14:1)Tetradecenoic acidME526112----
Thiosulfate-ME526212----
ThreonateThreonic acidME526050----
Trans-4,5-epoxy-2(E)-decenal-ME526099----
Trans-caffeate/3-(4-hydroxyphenyl)pyruvate-ME526178----
TryptophanTryptophanME526105----
UDP-glucose/UDP-galactose-ME526205----
UDP-glucuronateUDP-glucuronic acidME526130----
UDP-N-acetyl-glucosamine/UDP-N-acetyl-galactosamin...-ME526207----
UMPUMPME526096----
UracilUracilME526230----
UridineUridineME526229----
W-hydroxydecanoicacid10-Hydroxydecanoic acidME526101----
XanthineXanthineME526057----
Xylonate/Lyxonate-ME526151----


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
3-Hydroxyisobutyryl-CoA /3-Hydroxybutanoyl-CoA-ME526248----
3-Hydroxyisovaleryl-CoA3-Hydroxyisovaleryl-CoAME526247----
3-Oxo-methylisocapryloyl-CoA-ME526250----
5-Methyltetrahydrofolate5-Methyl-THFME526251----
Acetyl-CoAAcetyl-CoAME526241----
Hexanoyl-CoAHexanoyl-CoAME526249----
Isobutyryl-CoA/Butyryl-CoA-ME526243----
Isovaleryl-CoAIsovaleryl-CoAME526244----
Malonyl-CoAMalonyl-CoAME526245----
Propanoyl-CoAPropionyl-CoAME526242----
Succinyl-CoASuccinyl-CoAME526246----


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