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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-DihydrouracilDihydrouracilME471841----
5-Hydroxyisourate5-Hydroxyisouric acidME471815----
5-OxoprolinePyroglutamic acidME471824----
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME471848----
6-Phospho-D-gluconate6-Phosphogluconic acidME471822----
acetyl-carnitine (acyl-C2)CAR 2:0ME471859----
AcetylcholineAcetylcholineME471856----
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME471878----
acyl-C18:2-OHCAR 18:2;OHME471879----
acyl-C20:4CAR 20:4ME471880----
acyl-C4-DCCAR DC4:0ME471863----
acyl-C4-OHCAR 4:0;OHME471862----
acyl-C5:1CAR 5:1ME471864----
acyl-C5-OHCAR 5:0;OHME471865----
AdenineAdenineME471803----
AdenosineAdenosineME471802----
ADP-D-riboseADP-riboseME471818----
AllantoateAllantoic acidME471814----
AMPAMPME471801----
Anthranilate2-Aminobenzoic acidME471849----
ArgininosuccinateArgininosuccinic acidME471832----
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME471861----
CarnosineCarnosineME471836----
CholineCholineME471857----
CreatinineCreatinineME471838----
Cys-GlyCys-GlyME471825----
CytidineCytidineME471807----
CytosineCytosineME471808----
DimethylglycineDimethylglycineME471827----
EctoineEctoineME471853----
Flavin mononucleotideFMNME471819----
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME471826----
GlutathioneGlutathioneME471823----
glycineGlycineME471789----
GMPGMPME471804----
g-Oxalo-crotonate4-Oxalocrotonic acidME471851----
GuanidinoacetateGuanidoacetic acidME471840----
GuanineGuanineME471806----
GuanosineGuanosineME471805----
Hexadecenoyl-carnitine (acyl-C16:1)CAR 16:1ME471875----
hexanoyl-L-carnitine (acyl-C6)CAR 6:0ME471866----
HomocarnosineHomocarnosineME471835----
HypotaurineHypotaurineME471843----
HypoxanthineHypoxanthineME471812----
IndoleIndoleME471844----
Indole-3-acetaldehydeIndoleacetaldehydeME471845----
Indole-3-acetateIndoleacetic acidME471846----
IndoxylIndoxylME471847----
InosineInosineME471811----
L-AdrenalineEpinephrineME471852----
L-alanineAlanineME471783----
L-arginineArginineME471784----
L-asparagineAsparagineME471785----
L-aspartateAspartic acidME471786----
L-CarnitineCarnitineME471858----
L-CitrullineCitrullineME471831----
L-glutamateGlutamic acidME471787----
L-glutamineGlutamineME471788----
L-histidineHistidineME471790----
L-leucine/isoleucineLeucine/IsoleucineME471791----
L-lysineLysineME471792----
L-methionineMethionineME471793----
L-octanoylcarnitine (acyl-C8)CAR 8:0ME471867----
L-Palmitoylcarnitine (acyl-C16)CAR 16:0ME471874----
L-phenylalaninePhenylalanineME471794----
L-prolineProlineME471795----
L-serineSerineME471796----
L-threonineThreonineME471797----
L-tryptophanTryptophanME471798----
L-tyrosineTyrosineME471799----
L-valineValineME471800----
N-AcetylornithineN-AcetylornithineME471839----
NAD+NAD+ME471820----
NADHNADHME471821----
NicotinamideNiacinamideME471817----
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME471854----
Octadecanoyl-L-carnitine (acyl-C18)CAR 18:0ME471876----
octenoyl-l-carnitine (acyl-C8:1)-ME471868----
O-Decenoyl-L-carnitine (acyl-C10:1)-ME471869----
O-dodecanoyl-carnitine (acyl-C12)CAR 12:0ME471870----
O-dodecenoyl-carnitine (acyl-C12:1)CAR 12:1ME471871----
O-octadecenoyl-L-carnitine (acyl-C18:1)CAR 18:1ME471877----
OrnithineOrnithineME471830----
O-tetradecanoyl-L-carnitine (acyl-C14)CAR 14:0ME471872----
Pantetheine 4--phosphatePantetheine 4'-phosphateME471842----
PhosphocreatinePhosphocreatineME471837----
Picolinic acidPicolinic acidME471850----
propionyl-carnitine (acyl-C3)CAR 3:0ME471860----
PutrescinePutrescineME471833----
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME471816----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME471828----
S-Adenosyl-L-methionineS-AdenosylmethionineME471829----
SpermidineSpermidineME471834----
SphingosineSphingosineME471855----
Tetradecenoyl Carnitine (acyl-C14:1)CAR 14:1ME471873----
ThymidineThymidineME471809----
UMPUMPME471810----
XanthineXanthineME471813----


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
1-4-beta-D-Xylan-ME471930----
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME471901----
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME471916----
2-Oxoglutaramate2-Keto-glutaramic acidME471911----
2-Oxoglutarate2-Oxoglutaric acidME471910----
3-Sulfocatechol3-SulfocatecholME471939----
4-Pyridoxate4-Pyridoxic acidME471892----
5-6-DihydrothymineDihydrothymineME471890----
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME471926----
5-Phospho-alpha-D-ribose 1-diphosphatePhosphoribosyl pyrophosphateME471921----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME471962----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME471961----
Adenylosuccinic acidAdenylsuccinic acidME471893----
ADPADPME471881----
Adrenic acid (7,10,13,16-Docosatetraenoic acid)Adrenic acidME471959----
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME471955----
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME471929----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME471920----
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME471956----
CDPCDPME471883----
CitrateCitric acidME471909----
CMPCMPME471884----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME471932----
CreatineCreatineME471933----
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME471937----
D-ArabitolArabitolME471908----
DehydroascorbateL-Dehydroascorbic acidME471924----
D-Erythrose 4-phosphateErythrose 4-phosphateME471918----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME471900----
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME471917----
D-GlucoseGlucoseME471898----
D-Glucose 6/1-phosphateHexose 6-phosphateME471899----
DiphosphatePyrophosphateME471897----
Docosahexaenoic acidDocosahexaenoic acidME471958----
Dodecanoic acid (lauric acid)Lauric acidME471947----
D-RhamnoseRhamnoseME471907----
D-RiboseRiboseME471906----
dTMPdTMPME471885----
Eicosapentaenoic acidEicosapentaenoic acidME471960----
Ethanolamine phosphatePhosphoethanolamineME471943----
FumarateFumaric acidME471913----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME471925----
GDPGDPME471882----
Glutathione disulfideOxidized glutathioneME471922----
Glycerol 3-phosphatesn-Glycero-3-phosphateME471942----
Hexadecanoic acid (palmitic acid)Palmitic acidME471949----
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME471952----
IMPIMPME471887----
IndolepyruvateIndolepyruvateME471940----
LactateLactic acidME471904----
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME471954----
MalateMalic acidME471914----
Mannitol/SorbitolSorbitolME471905----
N-AcetylneuraminateN-Acetylneuraminic acidME471927----
NADPHNADPHME471895----
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME471928----
Nonanoic acid (pelargonate)Pelargonic acidME471946----
Octadecanoic acid (stearic acid)Stearic acidME471950----
Octadecenoic acid (Oleic acid)Oleic acidME471953----
OxaloacetateOxaloacetic acidME471915----
PantetheinePantetheineME471936----
PantothenolPantothenolME471935----
PhosphatePhosphoric acidME471896----
PhosphoenolpyruvatePhosphoenolpyruvic acidME471902----
PyridoxalPyridoxalME471891----
PyruvatePyruvic acidME471903----
quinolinic acidQuinolinic acidME471941----
(S)(+)-AllantoinAllantoinME471888----
Sedoheptulose 1/7-phosphate-ME471919----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME471923----
Sphinganine 1-phosphateSphinganine 1-phosphateME471945----
Sphingosine 1-phosphateSphingosine 1-phosphateME471944----
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraeno...Stearidonic acidME471957----
SuccinateSuccinic acidME471912----
TaurineTaurineME471938----
Tetradecanoic acid (myristic acid)Myristic acidME471948----
Tetradecenoic acid (myristoleic acid)Myristoleic acidME471951----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME471934----
UDP-glucoseUDP-glucoseME471894----
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME471931----
UracilUracilME471886----
UrateUric acidME471889----


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