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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
12S-HHT12S-HHTrEME327630----
13-carboxy-gama-tocopherol-ME327644----
1-methylnicotinamide1-Methyl nicotinamideME327604----
1-methylpyrrolinium1-MethylpyrroliniumME327733----
24-oxo-1alpha-23-25-trihydroxyvitamin D3-ME327642----
25-hydroxyvitamin D3-26-23-lactone-ME327641----
2-deoxycytidineDeoxycytidineME327702----
2-keto-4-methylthiobutyrate-ME327593----
2-phenylethanaminePhenylethylamineME327607----
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine-ME327624----
3-HydroxybutyrylcarnitineCAR 4:0;OHME327711----
3-hydroxyhexadecanoylcarnitineCAR 16:0;OHME327724----
3-hydroxyhexadecenoylcarnitineCAR 12:1;OHME327723----
3-hydroxy-isovaleryl carnitineCAR 4:0;OH,MeME327714----
3-Hydroxy-N6N6N6-trimethyl-L-lysine-ME327615----
3-oxo-10(R)-hydroxy-octadeca-6E8E12Z-trienoate/3-o...-ME327669----
3(S)10(R)-OH-octadeca-6-trans-412-cis-trienoate-ME327631----
3-Ureidoisobutyrate/Glycylsarcosine-ME327650----
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME327599----
4-trimethylammoniobutanal-ME327603----
5,6-dihydrothymineDihydrothymineME327592----
5-amino-1-(5-phospho-D-ribosyl)imidazole-ME327611----
5beta-cholestane-3alpha-7alpha-12alpha-25-tetrol/5...-ME327678----
5-guanidino-2-oxopentanoic acid-ME327679----
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME327618----
5-methoxytryptophol5-MethoxytryptopholME327623----
5-Methylthioadenosine5'-MethylthioadenosineME327625----
5-S-glutathionyl-dopamine-ME327636----
acetamidopropanalAcetamidopropanalME327648----
acetylcholine/4-(trimethylammonio)butanoate-ME327653----
adenineAdenineME327703----
adenosineAdenosineME327701----
Adrenaline/L-Normetanephrine-ME327661----
alpha-linolenyl carnitine/gamma-linolenyl carnitin...CAR 18:3ME327729----
anthranilate2-Aminobenzoic acidME327605----
benzoateBenzoic acidME327602----
beta-1-4-mannose-N-acetylglucosamine-ME327633----
beta-carbolinebeta-CarbolineME327622----
BiotinBiotinME327690----
butyryl carnitineCAR 4:0ME327710----
C18H32O4(3)-ME327670----
C20H28O2(7)-ME327673----
C20H28O(5)-ME327671----
C20H30O(4)-ME327672----
C27H42O4(3)-ME327677----
C27H44O2(5)-ME327674----
C27H44O3(5)-ME327676----
C27H46O2(5)-ME327675----
C4H9NO2(4)-ME327645----
C6H11NO3(4)-ME327651----
C9H8O3(3)-ME327660----
CDPcholineCytidine 5'-diphosphocholineME327635----
CDP-ethanolamineCDP-EthanolamineME327632----
cholineCholineME327686----
choline phosphateCholine phosphateME327595----
citr_L[e]-ME327601----
CMP-N-acetyl-beta-neuraminate-ME327638----
CMP-N-trimethyl-2-aminoethylphosphonateCMP-2-trimethylaminoethylphosphonateME327634----
coumarinCoumarinME327612----
creatineCreatineME327590----
creatinineCreatinineME327589----
cytosineCytosineME327705----
D-Alanyl-D-alanineD-Alanyl-D-AlanineME327600----
decanoyl carnitineCAR 10:0ME327719----
decenoyl carnitineCAR 10:1ME327718----
dopaminochrome-ME327608----
Elaidic carnitine/Vaccenyl carnitine-ME327731----
Flavin adenine dinucleotide oxidizedFADME327643----
FolateFolic acidME327694----
gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1-ME327659----
glutaryl carnitineCAR DC5:0ME327715----
glutathioneGlutathioneME327621----
glycineGlycineME327734----
glycine betaineBetaineME327696----
GlycylleucineGly-LeuME327658----
Glycylproline/L-Prolinylglycine-ME327655----
GSSGOxidized glutathioneME327637----
GuanineGuanineME327704----
heptadecanoyl carnitineCAR 17:0ME327725----
histamineHistamineME327647----
indole-3-acetate/(5-hydroxyindol-3-yl)acetaldehyde-ME327664----
isoputreanine/putreanine-ME327654----
L-alanineAlanineME327699----
L-Alanyl-L-leucineAla-LeuME327614----
L-asparagineAsparagineME327684----
lauroyl carnitineCAR 12:0ME327732----
L-cysteineCysteineME327682----
L-cysteinylglycineCys-GlyME327594----
L-glutamineGlutamineME327697----
L-histidineHistidineME327688----
L-homocysteineHomocysteineME327685----
limonene/(+)-alpha-pinene-ME327663----
Linoleyl carnitine/Linoelaidyl carnitineCAR 18:2ME327730----
L-kynurenineKynurenineME327666----
L-methionineMethionineME327687----
L-palmitoylcarnitineCAR 16:0ME327722----
L-phenylalaninePhenylalanineME327689----
L-prolineProlineME327700----
L-serineSerineME327681----
L-threonineThreonineME327695----
L-tyrosineTyrosineME327698----
Methionine sulfoxideMethionine sulfoxideME327737----
Methylimidazoleacetic acidMethylimidazoleacetic acidME327598----
methyl indole-3-acetateIndole-3-methyl acetateME327667----
N(2)-acetyl-L-ornithineN-AcetylornithineME327606----
N6N6N6-Trimethyl-L-lysineN-6-TrimethyllysineME327613----
N-AcetylmethionineN-AcetylmethionineME327656----
N-acetylneuraminic acidN-Acetylneuraminic acidME327626----
NAD+NAD+ME327639----
NADP+NADP+ME327640----
naphthaleneNaphthaleneME327616----
NeuNGc-ME327627----
NicotinamideNiacinamideME327596----
N-methyl-467-trihydroxy-1234-tetrahydroisoquinolin...-ME327619----
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME327588----
NN-dimethylglycineDimethylglycineME327683----
O-acetylcarnitineCAR(2:0)ME327708----
octanoyl carnitine/L-OctanoylcarnitineCAR 8:0ME327717----
octenoyl carnitineCAR 8:1ME327716----
OrnithineOrnithineME327649----
pendtadenoyl carnitine-ME327721----
perillyl aldehydePerillyl aldehydeME327617----
phenylacetaldehydePhenylacetaldehydeME327680----
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME327591----
propionyl-carnitineCAR 3:0ME327709----
pseudoecgonine/ecgonine-ME327662----
PyridoxalPyridoxalME327609----
Pyridoxine/Norepinephrine-1-ME327657----
(R)-carnitineCarnitineME327707----
RiboflavinFMNME327693----
(R)-mevalonateMevalonic acidME327652----
S-(2-Methylpropanoyl)-dihydrolipoamideS-(2-Methylpropionyl)-dihydrolipoamide-EME327629----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME327691----
S-adenosyl-L-methionineS-AdenosylmethionineME327692----
(-)-Salsolinol/NN-dimethyldopaminequinone-1-ME327665----
sarcosineSarcosineME327735----
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME327610----
sphingosine/3-dehydrosphinganine-ME327668----
stearoylcarnitineCAR 18:0ME327726----
succinyl carnitineCAR DC4:0ME327712----
tetradecanoyl carnitine(myristoyl carnitine)-ME327727----
tetradecenoyl carnitineCAR 14:1ME327720----
thiamineThiamineME327628----
thymine/imidazol-4-ylacetate-ME327706----
tiglyl carnitineCAR 4:1;2MeME327713----
trans-Hexadec-2-enoyl carnitineCAR 16:1(2E)ME327728----
Trimethylamine N-oxideTrimethylamine N-oxideME327736----
Ureidopropionic acid/Glycyl-glycine-ME327646----
UrocanateUrocanic acidME327597----
xanthosineXanthosineME327620----


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
11'-Carboxy-alpha-chromanol-ME327808----
12,13-epoxy-9-hydroperoxy-10E-octadecenoate-ME327812----
13-carboxy-alpha-tocopherol-ME327833----
15(S)-Hydroxyeicosatrienoic acid-ME327816----
2-acetamido-5-oxopentanoate-ME327768----
2-aminomuconate2-Aminomuconic acidME327759----
2-deoxy-D-ribose 5-phosphate/2-Deoxy-D-ribose 1-ph...-ME327842----
2-Hydroxyglutarate2-Hydroxyglutaric acidME327926----
2-keto-3-deoxy-D-glycero-D-galactononic acid 9-pho...-ME327785----
2-methylglutaconic acid2-Methylglutaconic acidME327756----
2-oxoadipateOxoadipic acidME327760----
2-oxoglutarateOxoglutaric acidME327921----
3alpha-7alpha-12alpha-Trihydroxy-5beta-cholestanoa...-ME327880----
3-dehydro-L-gulonate/D-glucuronate/L-iduronate-ME327852----
3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid3-Deoxy-D-glycero-D-galacto-2-nonulosonic acidME327784----
3-hydroxyanthranilate3-Hydroxyanthranilic acidME327766----
3-Keto-beta-D-galactose/L-Gulonolactone-ME327849----
3-methyl-2-oxobutanoate-ME327747----
3-methyl-2-oxopentanoate/4-methyl-2-oxopentanoate(...-ME327844----
3(S)6(R)-dihydroxy-tetradec-8Z-enoate/3(S)6(S)-dih...-ME327803----
4,6-Dihydroxyquinoline/quinoline-4,8-diol-ME327858----
4-hydroperoxy-2-nonenal-ME327776----
4-hydroxy-2-nonenal/3,4-epoxynonanal-ME327857----
(4-hydroxy-3-methoxyphenyl)acetaldehyde-ME327775----
4-hydroxybenzoate/Gentisate aldehyde-ME327765----
4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-...-ME327856----
4-nitrophenolate-ME327755----
4-pyridoxate4-Pyridoxic acidME327772----
4(R)-hydroxy-dodec-6Z-enoate/4(S)-hydroxy-dodec-6Z...-ME327859----
5-Hydroxyisourate5-Hydroxyisouric acidME327753----
5-Methoxyindoleacetate5-Methoxyindoleacetic acidME327793----
5-oxoproline/L-1-Pyrroline-3-hydroxy-5-carboxylate-ME327836----
6-Phosphogluconic acid6-Phosphogluconic acidME327764----
6(S)-hydroxy-tetradeca-2E4E8Z-trienoate/6(R)-hydro...-ME327801----
7,9-dihydro-1H-purine-2688(3H)-trione-ME327751----
8,11,14-Eicosatrienoic acid (DGLA)Bishomo-gamma-linolenic acidME327814----
9(10)-EpOME/12(13)-EpOME-ME327862----
9,10-hydroxyoctadec-12(Z)-enoate/12,13-hydroxyocta...-ME327863----
acetoacetateAcetoacetic acidME327925----
adipic acidAdipic acidME327757----
ADPADPME327895----
ADP-mannose/GDP-L-fucose/ADP alpha-D-glucoside-ME327876----
ADP-riboseADP-riboseME327821----
allantoateAllantoic acidME327744----
alpha-D-glucoseGlucoseME327911----
AMPAMPME327894----
arachidonic acidArachidonic acidME327866----
arginineArginineME327761----
aspartateAspartic acidME327889----
ATPATPME327896----
Azelaic acidAzelaic acidME327777----
beta-D-Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME327913----
beta-hydroxy-beta-methylbutyrate-ME327748----
C20H30O2(4)-ME327865----
C20H30O3(6)-ME327868----
C20H30O4(18)-ME327870----
C20H32O3(12)-ME327869----
C20H32O4(21)-ME327871----
C20H34O4(4)-ME327872----
C27H46O4(3)-ME327879----
C4H8O3(3)-ME327835----
C5H10O5(6)-ME327839----
C6H12O6(5)-ME327850----
caprateCapric acidME327788----
carnosineCarnosineME327779----
CDPCDPME327898----
cholesterol sulfateCholesterol sulfateME327832----
cis-aconitatecis-Aconitic acidME327920----
citrate/isocitrateCitric acid/Isocitric acidME327919----
clupanodonic acid/docosa-4,7,10,13,16-pentaenoic a...-ME327874----
CMPCMPME327897----
CTPCTPME327899----
cytidineCytidineME327906----
DeoxyinosineDeoxyinosineME327909----
DeoxyuridineDeoxyuridineME327910----
D-Erythrose 4-phosphateErythrose 4-phosphateME327745----
D-Glucosamine 6-phosphateGlucosamine 6-phosphateME327763----
D-Glucuronate 1-phosphate-ME327885----
D-glycerateGlyceric acidME327834----
D-Glycerate 3-phosphate/D-Glycerate 2-phosphate-ME327915----
Dihydroxyacetone phosphateDihydroxyacetone phosphateME327914----
Diphosphate-ME327883----
docosahexaenoate(DHA)DHAME327873----
docosanedioicacidDocosanedioic acidME327826----
Dodecanedioic acidDodecanedioic acidME327797----
dTTPdTTPME327929----
dUDPdUDPME327903----
dUMPdUMPME327928----
Eicosenoic acidcs-Gondoic acidME327815----
estrone 3-sulfateEstrone 3-sulfateME327813----
fructoseglycine-ME327773----
fructoselysine 3-phosphate-ME327818----
fructosyllysineFructosyllysineME327798----
fumarateFumaric acidME327923----
G6P/F6PGlucose 6-phosphateME327912----
GalactosylglycerolGalactosylglycerolME327781----
gama-L-glutamyl-L-alpha-aminobutyrate-ME327780----
GDPGDPME327892----
GDP-D-mannose-ME327823----
Glycerol 3-phosphatesn-Glycero-3-phosphateME327740----
glycochenodeoxycholateGlycochenodeoxycholic acidME327829----
glycolithocholateGlycolithocholic acidME327828----
Glycyl-phenylalanineGly-PheME327794----
GMPGMPME327891----
GTPGTPME327893----
guanosineGuanosineME327905----
gulonateGulonic acidME327853----
Hexadecanedioic acidHexadecanedioic acidME327809----
HypotaurineHypotaurineME327738----
HypoxanthineHypoxanthineME327890----
inosineInosineME327904----
itaconate/Mesaconate-ME327837----
kynurenateKynurenic acidME327790----
L-2-aminoadipatealpha-Aminoadipic-acidME327845----
L-4-hydroxyglutamate semialdehyde-ME327838----
lactateLactic acidME327918----
L-arabinitol/xylitol/D-ribitol-ME327840----
laurateLauric acidME327795----
L-cystathionineCystathionineME327770----
L-cysteateCysteic acidME327884----
L-erythruloseErythruloseME327742----
L-fucose/L-Fuculose-ME327846----
L-glutamateGlutamic acidME327886----
L-Iditol/D-glucitol/galactitol-ME327851----
linoleic acid/linoelaidic acid (all trans C18:2)/o...-ME327860----
L-isoleucine/L-leucineLeucine/IsoleucineME327881----
lithocholateLithocholic acidME327827----
L-threonateThreonic acidME327743----
L-tryptophanTryptophanME327792----
L-xylonate/L-lyxonate-ME327841----
lysineLysineME327758----
malateMalic acidME327924----
margarateMargaric acidME327810----
Methylisocitric acid/2-methylcitrate-ME327854----
myo-inositolMyo-inositolME327887----
myristateMyristic acidME327800----
N-acetyl-L-aspartate/2-Amino-3-oxoadipate-ME327848----
N-acetyl-L-glutamateN-Acetylglutamic acidME327769----
N-Acetylneuraminate 9-phosphate-ME327817----
N-acetyl-seryl-aspartate-ME327783----
NADHNADHME327824----
NADPHNADPHME327825----
N-Carbamoyl-L-aspartateCarbamoylaspartateME327752----
N-Formimidoyl-L-glutamateFormiminoglutamic acidME327847----
N(omega)-(L-Arginino)succinate-ME327791----
nonanoatePelargonic acidME327774----
N-phosphocreatinate-ME327746----
oleic acid/elaidate/trans-vaccenateOctadecenoic acidME327861----
omega hydroxy dodecanoate (n-C12:0)12-Hydroxy lauric acidME327796----
omega hydroxy hexadecanoate (n-C16:0)Juniperic acidME327807----
omega hydroxy tetradecanoate (n-C14:0)-ME327802----
O-Phospho-L-serinePhosphoserineME327741----
oxalatosuccinate-ME327762----
palmitatePalmitic acidME327806----
palmitoleatePalmitoleic acidME327805----
pentadecanoatePentadecylic acidME327804----
Perillic acidPerillic acidME327786----
phenylacetate/(4-hydroxyphenyl)acetaldehyde-ME327855----
PhosphoenolpyruvatePhosphoenolpyruvic acidME327916----
phytanic acid/arachidic acid-ME327867----
pristanic acidPristanic acidME327864----
pyruvatePyruvic acidME327917----
quinolinateQuinolinic acidME327767----
(R)-2-hydroxy-4-methylpentanoate-ME327754----
ribose-phosphateRibose 5-phosphateME327843----
(R)-PantothenatePantothenic acidME327778----
(R)-S-lactoylglutathionate-ME327819----
S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cystein...-ME327782----
(S)-dihydroorotate4,5-Dihydroorotic acidME327750----
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME327771----
stearateStearic acidME327811----
succinate(2-)Succinic acidME327922----
sulfoglycolithocholateSulfoglycolithocholic acidME327831----
TaurineTaurineME327739----
Taurodeoxycholic acid/taurochenodeoxycholate-ME327878----
taurolithocholateTaurolithocholic acidME327830----
tetradecenoate (n-C14:1)Tetradecenoic acidME327799----
thiosulfate-ME327882----
ThymidineThymidineME327908----
trans-4,5-epoxy-2(E)-decenal-ME327787----
UDPUDPME327901----
UDP-alpha-D-xylose-ME327820----
UDP-D-glucose/UDP-D-galactose-ME327875----
UDP-D-glucuronateUDP-glucuronic acidME327822----
UDP-N-acetyl-alpha-D-glucosamine/UDP-N-acetyl-alph...-ME327877----
UMPUMPME327900----
uracilUracilME327888----
uridineUridineME327907----
UTPUTPME327902----
ValineValineME327927----
w-hydroxydecanoicacid10-Hydroxydecanoic acidME327789----
XanthineXanthineME327749----


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
5-methyltetrahydrofolate5-Methyltetrahydrofolic acidME327930----
acetyl-CoAAcetyl-CoAME327932----
Coenzyme ACoenzyme AME327931----
Hydroxymethylglutaryl-CoA3-Hydroxy-3-methylglutaryl-CoAME327936----
malonyl-CoAMalonyl-CoAME327934----
propionyl-CoAPropionyl-CoAME327933----
Succinyl-CoASuccinyl-CoAME327935----


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