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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
5-6-DihydrouracilDihydrouracilME472617----
5-Guanidino-2-oxopentanoate2-OxoarginineME472612----
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME472620----
5-Hydroxyisourate5-Hydroxyisouric acidME472590----
5'-Phosphoribosyl-N-formylglycinamideFGARME472591----
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME472626----
6-Phospho-D-gluconate6-Phosphogluconic acidME472598----
acetyl-carnitine (acyl-C2)CAR 2:0ME472634----
AcetylcholineAcetylcholineME472631----
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME472651----
acyl-C20:4CAR 20:4ME472652----
acyl-C4-DCCAR DC4:0ME472638----
acyl-C4-OHCAR 4:0;OHME472637----
acyl-C5-OHCAR 5:0;OHME472639----
AdenosineAdenosineME472581----
ADP-D-riboseADP-riboseME472594----
AllantoateAllantoic acidME472589----
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME472636----
CarnosineCarnosineME472611----
CholineCholineME472632----
CreatinineCreatinineME472613----
Cys-GlyCys-GlyME472600----
CytidineCytidineME472584----
CytosineCytosineME472585----
DimethylglycineDimethylglycineME472604----
Flavin mononucleotideFMNME472595----
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME472602----
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME472601----
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME472603----
GlutathioneGlutathioneME472599----
glycineGlycineME472569----
GuanidinoacetateGuanidoacetic acidME472615----
GuanineGuanineME472583----
GuanosineGuanosineME472582----
Hexadecenoyl-carnitine (acyl-C16:1)CAR 16:1ME472648----
hexanoyl-L-carnitine (acyl-C6)CAR 6:0ME472640----
HypoxanthineHypoxanthineME472587----
IndoleIndoleME472621----
Indole-3-acetaldehydeIndoleacetaldehydeME472622----
Indole-3-acetateIndoleacetic acidME472623----
IndolepyruvateIndolepyruvateME472624----
IndoxylIndoxylME472625----
InosineInosineME472586----
L-AdrenalineEpinephrineME472628----
L-alanineAlanineME472562----
L-arginineArginineME472563----
L-asparagineAsparagineME472564----
L-aspartateAspartic acidME472565----
L-CarnitineCarnitineME472633----
L-CitrullineCitrullineME472608----
L-cysteineCysteineME472566----
L-glutamateGlutamic acidME472567----
L-glutamineGlutamineME472568----
L-histidineHistidineME472570----
L-leucine/isoleucineLeucine/IsoleucineME472571----
L-lysineLysineME472572----
L-methionineMethionineME472573----
L-octanoylcarnitine (acyl-C8)CAR 8:0ME472641----
L-Palmitoylcarnitine (acyl-C16)CAR 16:0ME472647----
L-phenylalaninePhenylalanineME472574----
L-prolineProlineME472575----
L-serineSerineME472576----
L-threonineThreonineME472577----
L-tryptophanTryptophanME472578----
L-tyrosineTyrosineME472579----
L-valineValineME472580----
N-AcetylornithineN-AcetylornithineME472614----
NAD+NADME472597----
NADP+NADPME472596----
NicotinamideNiacinamideME472593----
Octadecanoyl-L-carnitine (acyl-C18)CAR 18:0ME472649----
O-Decenoyl-L-carnitine (acyl-C10:1)CAR 10:1ME472642----
O-dodecanoyl-carnitine (acyl-C12)CAR 12:0ME472643----
O-dodecenoyl-carnitine (acyl-C12:1)CAR 12:1ME472644----
O-octadecenoyl-L-carnitine (acyl-C18:1)CAR 18:1ME472650----
O-tetradecanoyl-L-carnitine (acyl-C14)CAR 14:0ME472645----
PantetheinePantetheineME472618----
Pantetheine 4--phosphatePantetheine 4'-phosphateME472619----
PantothenolPantothenolME472616----
PhosphoserinePhosphoserineME472605----
Picolinic acidPicolinic acidME472627----
propionyl-carnitine (acyl-C3)CAR 3:0ME472635----
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME472592----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME472606----
S-Adenosyl-L-methionineS-AdenosylmethionineME472607----
SerotoninSerotoninME472629----
SpermidineSpermidineME472609----
SpermineSpermineME472610----
SphingosineSphingosineME472630----
Tetradecenoyl Carnitine (acyl-C14:1)CAR 14:1ME472646----
XanthineXanthineME472588----


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
1/2-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME472683----
1-4-beta-D-Xylan-ME472715----
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME472684----
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME472697----
2-Oxoglutarate2-Oxoglutaric acidME472693----
3',5'-Cyclic AMP3',5' cyclic AMPME472671----
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione3R,4S,5R-Trihydroxycyclohexane-1,2-dioneME472727----
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME472710----
3-Sulfino-L-alanine3-Sulfino-alanineME472723----
4-Pyridoxate4-Pyridoxic acidME472674----
5-6-DihydrothymineDihydrothymineME472672----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME472707----
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME472708----
5-OxoprolinePyroglutamic acidME472702----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME472754----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME472753----
AdenineAdenineME472656----
Adenylosuccinic acidAdenylsuccinic acidME472675----
ADPADPME472654----
Adrenic acid (7,10,13,16-Docosatetraenoic acid)Adrenic acidME472751----
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME472747----
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME472714----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME472700----
AMPAMPME472655----
Anthranilate2-Aminobenzoic acidME472725----
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME472748----
ArgininosuccinateArgininosuccinic acidME472712----
AscorbateVitamin CME472704----
ATPATPME472653----
Butanoic/Butyric acidButyric acidME472732----
CDPCDPME472660----
CitrateCitric acidME472692----
CMPCMPME472661----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME472717----
CystathionineCystathionineME472709----
D-ArabitolArabitolME472691----
Decanoic acid (caprate)Capric acidME472738----
DehydroascorbateDehydroascorbic acidME472705----
D-Erythrose 4-phosphateErythrose 4-phosphateME472698----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME472681----
D-GlucoseGlucoseME472679----
D-Glucose 6/1-phosphateHexose 6-phosphateME472680----
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME472682----
DiphosphatePyrophosphateME472678----
Docosahexaenoic acidDocosahexaenoic acidME472750----
Dodecanoic acid (lauric acid)Lauric acidME472739----
D-RhamnoseRhamnoseME472690----
D-RiboseRiboseME472689----
Eicosapentaenoic acidEicosapentaenoic acidME472752----
Ethanolamine phosphatePhosphoethanolamineME472729----
FumarateFumaric acidME472695----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME472706----
GDPGDPME472658----
Glutathione disulfideOxidized glutathioneME472701----
Glycerol 3-phosphatesn-Glycero-3-phosphateME472728----
GlycolateGlycolic acidME472718----
GMPGMPME472659----
g-Oxalo-crotonate4-Oxalocrotonic acidME472726----
GTPGTPME472657----
Heptanoic acidHeptylic acidME472735----
Hexadecanoic acid (palmitic acid)Palmitic acidME472741----
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME472744----
Hexanoic acid (caproate)Caproic acidME472734----
HomocarnosineHomocarnosineME472719----
IMPIMPME472668----
LactateLactic acidME472687----
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME472746----
MalateMalic acidME472696----
Mannitol/SorbitolSorbitolME472688----
N-AcetylneuraminateN-Acetylneuraminic acidME472713----
Nonanoic acid (pelargonate)Pelargonic acidME472737----
Octadecanoic acid (stearic acid)Stearic acidME472742----
Octadecenoic acid (Oleic acid)Oleic acidME472745----
Octanoic acid (caprylate)Caprylic acidME472736----
OrnithineOrnithineME472711----
Pentanoate (valerate)Valeric acidME472733----
PhosphatePhosphoric acidME472677----
PhosphocreatinePhosphocreatineME472720----
PhosphoenolpyruvatePhosphoenolpyruvic acidME472685----
PyridoxalPyridoxalME472673----
PyruvatePyruvic acidME472686----
quinolinic acidQuinolinic acidME472724----
(S)(+)-AllantoinAllantoinME472669----
Sedoheptulose 1/7-phosphate-ME472699----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME472703----
Sphinganine 1-phosphateSphinganine 1-phosphateME472731----
Sphingosine 1-phosphateSphingosine 1-phosphateME472730----
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraeno...Stearidonic acidME472749----
SuccinateSuccinic acidME472694----
TaurineTaurineME472722----
Tetradecanoic acid (myristic acid)Myristic acidME472740----
Tetradecenoic acid (myristoleic acid)Myristoleic acidME472743----
ThymidineThymidineME472662----
ThymineThymineME472663----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME472721----
UDPUDPME472665----
UDP-glucoseUDP-glucoseME472676----
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME472716----
UMPUMPME472666----
UracilUracilME472667----
UrateUric acidME472670----
UTPUTPME472664----


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