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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
Anthranilate2-Aminobenzoic acidME472034----
5-Guanidino-2-oxopentanoate2-OxoarginineME472020----
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME472006----
5-Hydroxyisourate5-Hydroxyisouric acidME471994----
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME472033----
6-Phospho-D-gluconate6-Phosphogluconic acidME472002----
AcetylcholineAcetylcholineME472039----
AdenosineAdenosineME471983----
L-alanineAlanineME471963----
AllantoateAllantoic acidME471993----
L-arginineArginineME471964----
L-asparagineAsparagineME471965----
L-aspartateAspartic acidME471966----
O-dodecanoyl-carnitine (acyl-C12)CAR 12:0ME472054----
O-dodecenoyl-carnitine (acyl-C12:1)CAR 12:1ME472055----
O-tetradecanoyl-L-carnitine (acyl-C14)CAR 14:0ME472056----
Tetradecenoyl Carnitine (acyl-C14:1)CAR 14:1ME472057----
L-Palmitoylcarnitine (acyl-C16)CAR 16:0ME472058----
Hexadecenoyl-carnitine (acyl-C16:1)CAR 16:1ME472059----
Octadecanoyl-L-carnitine (acyl-C18)CAR 18:0ME472060----
O-octadecenoyl-L-carnitine (acyl-C18:1)CAR 18:1ME472061----
acyl-C18:2-OHCAR 18:2;OHME472063----
acetyl-carnitine (acyl-C2)CAR 2:0ME472042----
acyl-C20:4CAR 20:4ME472064----
propionyl-carnitine (acyl-C3)CAR 3:0ME472043----
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME472044----
acyl-C4-OHCAR 4:0;OHME472045----
acyl-C5-OHCAR 5:0;OHME472048----
acyl-C5:1CAR 5:1ME472047----
hexanoyl-L-carnitine (acyl-C6)CAR 6:0ME472049----
L-octanoylcarnitine (acyl-C8)CAR 8:0ME472051----
acyl-C4-DCCAR DC4:0ME472046----
acyl-C6-DCCAR DC6:0ME472050----
L-CarnitineCarnitineME472041----
CarnosineCarnosineME472019----
CholineCholineME472040----
L-CitrullineCitrullineME472014----
CreatineCreatineME472021----
CreatinineCreatinineME472022----
CTPCTPME471987----
Cys-GlyCys-GlyME472003----
L-cysteineCysteineME471967----
L-cystineCystineME471982----
5-6-DihydrothymineDihydrothymineME471996----
5-6-DihydrouracilDihydrouracilME472025----
DimethylglycineDimethylglycineME472010----
EctoineEctoineME472037----
L-AdrenalineEpinephrineME472036----
5'-Phosphoribosyl-N-formylglycinamideFGARME471995----
Flavin mononucleotideFMNME471999----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME472008----
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME472007----
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME472004----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME472005----
L-glutamateGlutamic acidME471968----
L-glutamineGlutamineME471969----
glycineGlycineME471970----
GMPGMPME471984----
GuanidinoacetateGuanidoacetic acidME472024----
GuanineGuanineME471986----
GuanosineGuanosineME471985----
L-histidineHistidineME471971----
HomocarnosineHomocarnosineME472018----
L-HomocysteineHomocysteineME472009----
HypotaurineHypotaurineME472027----
HypoxanthineHypoxanthineME471991----
IndoleIndoleME472029----
Indole-3-acetaldehydeIndoleacetaldehydeME472030----
Indole-3-acetateIndoleacetic acidME472031----
IndoxylIndoxylME472032----
InosineInosineME471990----
L-leucine/isoleucineLeucine/IsoleucineME471972----
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME472062----
L-lysineLysineME471973----
L-methionineMethionineME471974----
N-AcetylornithineN-AcetylornithineME472023----
NAD+NAD+ME472001----
NADP+NADP+ME472000----
NicotinamideNiacinamideME471998----
OrnithineOrnithineME472013----
Pantetheine 4--phosphatePantetheine 4'-phosphateME472026----
L-phenylalaninePhenylalanineME471975----
Picolinic acidPicolinic acidME472035----
L-prolineProlineME471976----
PutrescinePutrescineME472015----
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME471997----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME472011----
S-Adenosyl-L-methionineS-AdenosylmethionineME472012----
L-serineSerineME471977----
(R)-S-LactoylglutathioneS-LactoylglutathioneME472028----
SpermidineSpermidineME472016----
SpermineSpermineME472017----
SphingosineSphingosineME472038----
L-threonineThreonineME471978----
ThymidineThymidineME471988----
L-tryptophanTryptophanME471979----
L-tyrosineTyrosineME471980----
UDPUDPME471989----
L-valineValineME471981----
XanthineXanthineME471992----
octenoyl-l-carnitine (acyl-C8:1)-ME472052----
O-Decenoyl-L-carnitine (acyl-C10:1)-ME472053----


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-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME472107----
2-Oxoglutaramate2-Keto-glutaramic acidME472103----
2-Oxoglutarate2-Oxoglutaric acidME472102----
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME472093----
3-Sulfino-L-alanine3-Sulfino-alanineME472138----
3-Sulfocatechol3-SulfocatecholME472140----
4-Acetamidobutanoate4-Acetamidobutanoic acidME472131----
g-Oxalo-crotonate4-Oxalocrotonic acidME472144----
4-Pyridoxate4-Pyridoxic acidME472081----
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME472141----
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME472119----
AdenineAdenineME472069----
Adenylosuccinic acidAdenylsuccinic acidME472082----
ADPADPME472066----
ADP-D-riboseADP-riboseME472084----
Adrenic acid (7,10,13,16-Docosatetraenoic acid)Adrenic acidME472168----
(S)(+)-AllantoinAllantoinME472078----
AMPAMPME472067----
D-ArabitolArabitolME472100----
ArgininosuccinateArgininosuccinic acidME472123----
ATPATPME472065----
Butanoic/Butyric acidButyric acidME472149----
Decanoic acid (caprate)Capric acidME472154----
Hexanoic acid (caproate)Caproic acidME472150----
Octanoic acid (caprylate)Caprylic acidME472152----
CDPCDPME472071----
CitrateCitric acidME472101----
CMPCMPME472072----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME472129----
CystathionineCystathionineME472120----
CytidineCytidineME472073----
dAMPdAMPME472068----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME472170----
Docosahexaenoic acidDocosahexaenoic acidME472166----
Dodecanedioic acidDodecanedioic acidME472167----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME472171----
dTMPdTMPME472074----
Eicosapentaenoic acidEicosapentaenoic acidME472169----
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME472164----
D-Erythrose 4-phosphateErythrose 4-phosphateME472108----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME472091----
FumarateFumaric acidME472105----
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME472118----
GDPGDPME472070----
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME472126----
D-GlucoseGlucoseME472089----
GlutathioneGlutathioneME472112----
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME472092----
Heptanoic acidHeptylic acidME472151----
D-Glucose 6/1-phosphateHexose 6-phosphateME472090----
IMPIMPME472077----
IndolepyruvateIndolepyruvateME472142----
LactateLactic acidME472096----
Dodecanoic acid (lauric acid)Lauric acidME472155----
DehydroascorbateL-Dehydroascorbic acidME472117----
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME472162----
MalateMalic acidME472106----
Tetradecanoic acid (myristic acid)Myristic acidME472156----
Tetradecenoic acid (myristoleic acid)Myristoleic acidME472159----
N-Acetyl-L-citrullineN-AcetylcitrullineME472132----
N-AcetylneuraminateN-Acetylneuraminic acidME472124----
NADHNADHME472086----
NADPHNADPHME472085----
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME472125----
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME472163----
Octadecenoic acid (Oleic acid)Oleic acidME472161----
Glutathione disulfideOxidized glutathioneME472113----
Hexadecanoic acid (palmitic acid)Palmitic acidME472157----
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME472160----
PantetheinePantetheineME472135----
PantothenolPantothenolME472134----
Nonanoic acid (pelargonate)Pelargonic acidME472153----
PhosphocreatinePhosphocreatineME472130----
PhosphoenolpyruvatePhosphoenolpyruvic acidME472094----
Ethanolamine phosphatePhosphoethanolamineME472147----
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME472122----
5-Phospho-alpha-D-ribose 1-diphosphatePhosphoribosyl pyrophosphateME472111----
PhosphatePhosphoric acidME472087----
PhosphoserinePhosphoserineME472121----
PyridoxalPyridoxalME472080----
5-OxoprolinePyroglutamic acidME472114----
DiphosphatePyrophosphateME472088----
PyruvatePyruvic acidME472095----
quinolinic acidQuinolinic acidME472143----
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME472136----
D-RhamnoseRhamnoseME472099----
D-RiboseRiboseME472098----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME472110----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME472115----
Glycerol 3-phosphatesn-Glycero-3-phosphateME472146----
Mannitol/SorbitolSorbitolME472097----
Sphingosine 1-phosphateSphingosine 1-phosphateME472148----
Octadecanoic acid (stearic acid)Stearic acidME472158----
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraeno...Stearidonic acidME472165----
SuccinateSuccinic acidME472104----
TaurineTaurineME472137----
ThiocysteineThiocysteineME472139----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME472133----
UDP-glucoseUDP-glucoseME472083----
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME472128----
UMPUMPME472075----
UracilUracilME472076----
UrateUric acidME472079----
AscorbateVitamin CME472116----
1-4-beta-D-Xylan-ME472127----
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME472145----
Sedoheptulose 1/7-phosphate-ME472109----


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