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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
10-FormyltetrahydrofolateN10-Formyl-THFME471481----
3-methyldioxyindole3-MethyldioxyindoleME471500----
4-Acetamidobutanoate4-Acetamidobutanoic acidME471492----
4-Pyridoxate4-Pyridoxic acidME471469----
5-6-DihydrouracilDihydrouracilME471497----
5-Guanidino-2-oxopentanoate2-OxoarginineME471489----
5-Hydroxyisourate5-Hydroxyisouric acidME471465----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME471475----
5-OxoprolinePyroglutamic acidME471472----
5-Phosphoribosylamine5-PhosphoribosylamineME471471----
5'-Phosphoribosyl-N-formylglycinamideFGARME471467----
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME471506----
AcetylcholineAcetylcholineME471515----
acyl-C12:1 (O-dodecenoyl-carnitine)CAR 12:1ME471530----
acyl-C12 (O-dodecanoyl-carnitine)CAR 12:0ME471529----
acyl-C14:1 (Tetradecenoyl Carnitine)CAR 14:1ME471532----
acyl-C14 (O-tetradecanoyl-L-carnitine)CAR 14:0ME471531----
acyl-C16:1 (Hexadecenoyl-carnitine)CAR 16:1ME471534----
acyl-C16 (L-Palmitoylcarnitine)CAR 16:0ME471533----
acyl-C18:1 (O-octadecenoyl-L-carnitine)CAR 18:1ME471535----
acyl-C2 (acetyl-carnitine)CAR 2:0ME471518----
acyl-C3 (propionyl-carnitine)CAR 3:0ME471519----
acyl-C4 (butanoyl-l-carnitine)CAR 4:0ME471520----
acyl-C4-DCCAR DC4:0ME471522----
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME471521----
acyl-C5:1 (Tiglylcarnitine)CAR 5:1ME471524----
acyl-C5 (isovalerylcarnitine)CAR 4:0;3MeME471523----
acyl-C5-OHCAR 5:0;OHME471525----
acyl-C6-DCCAR DC6:0ME471527----
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME471526----
acyl-C8:1 (octenoyl-l-carnitine)CAR 8:1ME471528----
AdenosineAdenosineME471458----
AllantoateAllantoic acidME471464----
AMPAMPME471456----
Anthranilate2-Aminobenzoic acidME471509----
ArgininosuccinateArgininosuccinic acidME471484----
CarnosineCarnosineME471488----
CholineCholineME471516----
CreatinineCreatinineME471491----
CystathionineCystathionineME471476----
CytidineCytidineME471460----
CytosineCytosineME471461----
dAMPdAMPME471457----
DihydrofolateDihydrofolic acidME471482----
DimethylglycineDimethylglycineME471477----
DopamineDopamineME471512----
EctoineEctoineME471514----
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME471473----
GuanidinoacetateGuanidoacetic acidME471494----
GuanineGuanineME471459----
Hydroxyindole-acetylglycineHydroxyindoleacetylglycineME471510----
HypoxanthineHypoxanthineME471462----
IndoleIndoleME471501----
Indole-3-acetaldehydeIndoleacetaldehydeME471502----
Indole-3-acetateIndoleacetic acidME471503----
IndolepyruvateIndolepyruvateME471504----
IndoxylIndoxylME471505----
kynurenineKynurenineME471507----
L-AdrenalineEpinephrineME471511----
L-alanineAlanineME471443----
L-arginineArginineME471444----
L-CarnitineCarnitineME471517----
L-CitrullineCitrullineME471483----
L-gamma-Glutamyl-L-hypoglycin-ME471474----
L-glutamateGlutamic acidME471445----
L-histidineHistidineME471446----
L-leucine/L-isoleucine-ME471447----
L-lysineLysineME471448----
L-methionineMethionineME471449----
L-Methionine S-oxideMethionine sulfoxideME471499----
L-phenylalaninePhenylalanineME471450----
L-prolineProlineME471451----
L-threonineThreonineME471452----
L-tryptophanTryptophanME471453----
L-tyrosineTyrosineME471454----
L-valineValineME471455----
N-AcetylornithineN-AcetylornithineME471493----
N-formyl kynurenineN-Formyl-L-kynurenineME471508----
NicotinamideNiacinamideME471470----
N-Succinyl-L-glutamate 5-semialdehyde-ME471495----
PantetheinePantetheineME471498----
PantothenolPantothenolME471496----
PhosphocreatinePhosphocreatineME471490----
PhosphoserinePhosphoserineME471478----
PutrescinePutrescineME471485----
PyridoxalPyridoxalME471468----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME471479----
SerotoninSerotoninME471513----
SpermidineSpermidineME471486----
SpermineSpermineME471487----
TetrahydrofolateTHFME471480----
UrateUric acidME471466----
XanthineXanthineME471463----


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
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME471555----
2-Aminomuconate2-Aminomuconic acidME471592----
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME471571----
2-Oxoglutaramate2-Keto-glutaramic acidME471567----
2-Oxoglutarate2-Oxoglutaric acidME471566----
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME471594----
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME471576----
3-Sulfino-L-alanine3-Sulfino-alanineME471584----
3-Sulfocatechol3-SulfocatecholME471586----
5-6-DihydrothymineDihydrothymineME471548----
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME471588----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME471617----
8-Methoxykynurenate-ME471593----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME471616----
AdenineAdenineME471540----
ADP-D-riboseADP-riboseME471551----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME471573----
AscorbateVitamin CME471574----
BilirubinBilirubinME471619----
BiliverdinBiliverdinME471618----
Butanoic acidButyric acidME471597----
CitrateCitric acidME471565----
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME471582----
D-ArabitolArabitolME471564----
Decanoic acid (caprate)Capric acidME471603----
DehydroascorbateL-Dehydroascorbic acidME471575----
D-GlucoseGlucoseME471553----
D-Glucose 6/1-phosphate/Fructose 6-phosphate-ME471554----
Docosahexaenoic acidDocosahexaenoic acidME471614----
Dodecanedioic acidDodecanedioic acidME471615----
Dodecanoic acidLauric acidME471604----
D-RhamnoseRhamnoseME471563----
D-RiboseRiboseME471562----
dTMPdTMPME471542----
Eicosapentaenoic acidEicosapentaenoic acidME471613----
Eicosatetraenoic acidEicosatetraenoic acidME471612----
FumarateFumaric acidME471569----
Glycerol 3-phosphatesn-Glycero-3-phosphateME471595----
g-Oxalo-crotonate4-Oxalocrotonic acidME471591----
GuanosineGuanosineME471541----
Heptanoic acidHeptylic acidME471600----
Hexadecanoic acidPalmitic acidME471606----
Hexadecenoic acidHexadecenoic acidME471608----
Hexanoic acid (caproate)Caproic acidME471599----
InosineInosineME471546----
LactateLactic acidME471558----
L-asparagineAsparagineME471536----
L-aspartateAspartic acidME471537----
L-CysteateCysteic acidME471587----
L-glutamineGlutamineME471538----
LinoleateLinoleic acidME471610----
L-SelenomethionineSelenomethionineME471585----
L-serineSerineME471539----
MalateMalic acidME471570----
MaltoseMaltoseME471559----
MaltotrioseMaltotrioseME471560----
MannitolMannitolME471561----
N-Acetyl-L-citrullineN-AcetylcitrullineME471580----
N-AcetylneuraminateN-Acetylneuraminic acidME471579----
Nonanoic acid (pelargonate)Pelargonic acidME471602----
Octadecatrienoic acidOctadecatrienoic acidME471611----
Octadecenoic acidOctadecenoic acidME471609----
Octanoic acid (caprylate)Caprylic acidME471601----
OrnithineOrnithineME471578----
Pantetheine 4--phosphatePantetheine 4'-phosphateME471581----
Pentanoate (valerate)Valeric acidME471598----
PhosphatePhosphoric acidME471552----
PhosphoenolpyruvatePhosphoenolpyruvic acidME471556----
Picolinic acidPicolinic acidME471590----
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME471549----
PyruvatePyruvic acidME471557----
quinolinic acidQuinolinic acidME471589----
S-Adenosyl-L-methionineS-AdenosylmethionineME471577----
(S)(+)-AllantoinAllantoinME471547----
Sedoheptulose 1-phosphateSedoheptulose 1-phosphateME471572----
Sphingosine 1-phosphateSphingosine 1-phosphateME471596----
SuccinateSuccinic acidME471568----
TaurineTaurineME471583----
Tetradecanoic acidMyristic acidME471605----
Tetradecenoic acidTetradecenoic acidME471607----
ThymineThymineME471543----
UDP-glucoseUDP-glucoseME471550----
UMPUMPME471544----
UracilUracilME471545----


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