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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
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME472800----
g-Oxalo-crotonate4-Oxalocrotonic acidME472830----
5-Hydroxyisourate5-Hydroxyisouric acidME472787----
5-Methylthioadenosine5'-MethylthioadenosineME472809----
AcetylcholineAcetylcholineME472835----
AdenineAdenineME472778----
AdenosineAdenosineME472777----
L-alanineAlanineME472755----
AllantoateAllantoic acidME472786----
AMPAMPME472775----
L-arginineArginineME472756----
ArgininosuccinateArgininosuccinic acidME472808----
L-asparagineAsparagineME472757----
L-aspartateAspartic acidME472758----
DecanoylcarnitineCAR 10:0ME472850----
Hydroxydecanoyl carnitineCAR 10:0;OHME472851----
Hydroxyundecanoyl carnitineCAR 10:0;OHME472852----
DodecanoylcarnitineCAR 12:0ME472853----
Hydroxydodecanoyl carnitineCAR 12:0;OHME472854----
Hydroxytetradecanoyl carnitineCAR 14:0;OHME472855----
PalmitoylcarnitineCAR 16:0ME472857----
Hydroxyhexadecanoyl carnitineCAR 16:0;OHME472858----
HexadecadienoylcarnitineCAR 16:2ME472856----
Linoelaidyl carnitineCAR 18:2(9E,12E)ME472859----
AcetylcarnitineCAR 2:0ME472860----
Propanoyl-carnitineCAR 3:0ME472838----
HydroxypropionylcarnitineCAR 3:0;OHME472839----
ButyrylcarnitineCAR 4:0ME472841----
IsovalerylcarnitineCAR 4:0;3MeME472842----
Hydroxyisovaleroyl carnitineCAR 4:0;OH,MeME472843----
HexanoylcarnitineCAR 6:0ME472845----
Hydroxyhexanoyl carnitineCAR 6:0;OHME472846----
OctanoylcarnitineCAR 8:0ME472848----
Hydroxyoctanoyl carnitineCAR 8:0;OHME472849----
OctenoylcarnitineCAR 8:1ME472847----
MalonylcarnitineCAR DC3:0ME472837----
MethylmalonylcarnitineCAR DC3:0;2MeME472840----
MethylglutarylcarnitineCAR DC5:0;3MeME472844----
L-CarnitineCarnitineME472836----
CarnosineCarnosineME472815----
L-CitrullineCitrullineME472807----
CreatineCreatineME472817----
CreatinineCreatinineME472818----
Cys-GlyCys-GlyME472796----
L-cysteineCysteineME472759----
L-cystineCystineME472774----
CytosineCytosineME472781----
dAMPdAMPME472776----
Asymmetric dimethyl arginineDimethylarginineME472814----
DimethylglycineDimethylglycineME472802----
Flavin mononucleotideFMNME472791----
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME472797----
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME472801----
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME472798----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME472799----
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME472813----
L-glutamateGlutamic acidME472760----
L-glutamineGlutamineME472761----
GlutathioneGlutathioneME472793----
glycineGlycineME472762----
GuanidinoacetateGuanidoacetic acidME472821----
GuanineGuanineME472780----
GuanosineGuanosineME472779----
L-histidineHistidineME472763----
HypotaurineHypotaurineME472825----
HypoxanthineHypoxanthineME472784----
IMPIMPME472782----
IndoleIndoleME472826----
IndoxylIndoxylME472827----
InosineInosineME472783----
Kynurenic acidKynurenic acidME472829----
KynurenineKynurenineME472828----
L-leucineLeucineME472764----
L-lysineLysineME472765----
L-methionineMethionineME472766----
N-Acetyl-L-citrullineN-AcetylcitrullineME472819----
N-Acetyl-L-ornithineN-AcetylornithineME472820----
NAD+NAD+ME472792----
NicotinamideNiacinamideME472789----
Nicotinic acidNicotinic acidME472790----
OrnithineOrnithineME472806----
Glutathione disulfideOxidized glutathioneME472794----
PantetheinePantetheineME472822----
Pantetheine 4--phosphatePantetheine 4'-phosphateME472823----
L-phenylalaninePhenylalanineME472767----
PhosphocreatinePhosphocreatineME472816----
PhosphoethanolaminePhosphoethanolamineME472833----
PhosphoserinePhosphoserineME472803----
L-prolineProlineME472768----
PutrescinePutrescineME472810----
PyridoxalPyridoxalME472788----
5-OxoprolinePyroglutamic acidME472795----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME472804----
S-Adenosyl-L-methionineS-AdenosylmethionineME472805----
L-serineSerineME472769----
SerotoninSerotoninME472831----
sn-glycero-3-Phosphoethanolaminesn-Glycero-3-phosphoethanolamineME472832----
SpermidineSpermidineME472811----
SpermineSpermineME472812----
SphingosineSphingosineME472834----
TaurineTaurineME472824----
L-threonineThreonineME472770----
L-tryptophanTryptophanME472771----
L-tyrosineTyrosineME472772----
L-valineValineME472773----
XanthineXanthineME472785----


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-Aminomuconate2-Aminomuconic acidME472925----
2-Hydroxyglutarate2-Hydroxyglutaric acidME472901----
2-Oxoglutaramate2-Keto-glutaramic acidME472896----
2-Oxoglutarate2-Oxoglutaric acidME472895----
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME472885----
3-Methyldioxyindole3-MethyldioxyindoleME472921----
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME472884----
3-Sulfocatechol3-SulfocatecholME472920----
4-Pyridoxate4-Pyridoxic acidME472875----
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME472911----
6-Phospho-D-gluconate6-Phosphogluconic acidME472904----
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME472903----
Adenylosuccinic acidAdenylsuccinic acidME472876----
ADPADPME472862----
ADP-D-riboseADP-riboseME472878----
(S)(+)-AllantoinAllantoinME472872----
ATPATPME472861----
Butanoic acidButyric acidME472930----
Decanoic acid (caprate)Capric acidME472936----
Hexanoic acid (caproate)Caproic acidME472932----
Octanoic acid (caprylate)Caprylic acidME472934----
CDPCDPME472866----
CitrateCitric acidME472894----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME472918----
CystathionineCystathionineME472912----
dGMPdGMPME472865----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME472950----
5-6-DihydrothymineDihydrothymineME472874----
Docosahexaenoic acidDocosahexaenoic acidME472948----
Dodecanedioic acidDodecanedioic acidME472949----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME472951----
Eicosapentaenoic acidEicosapentaenoic acidME472947----
Eicosatetraenoic acidEicosatetraenoic acidME472946----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME472882----
FumarateFumaric acidME472898----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME472910----
GDPGDPME472863----
D-GlucoseGlucoseME472881----
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME472883----
GMPGMPME472864----
Heptanoic acidHeptylic acidME472933----
Hexadecenoic acidHexadecenoic acidME472942----
Indole-3-acetateIndoleacetic acidME472922----
IndolepyruvateIndolepyruvateME472923----
ItaconateItaconic acidME472902----
LactateLactic acidME472888----
Dodecanoic acidLauric acidME472937----
DehydroascorbateL-Dehydroascorbic acidME472909----
MalateMalic acidME472899----
Tetradecanoic acidMyristic acidME472938----
N-acetyl-D-glucosamineN-Acetyl-D-glucosamineME472917----
N-AcetylneuraminateN-Acetylneuraminic acidME472913----
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME472914----
Phosphodimethyl-ethanolamineN,N-Dimethylethanolamine phosphateME472927----
Octadecadienoic acidOctadecadienoic acidME472944----
Octadecatrienoic acidOctadecatrienoic acidME472945----
Octadecenoic acidOctadecenoic acidME472943----
OxaloacetateOxaloacetic acidME472900----
Hexadecanoic acidPalmitic acidME472939----
Nonanoic acid (pelargonate)Pelargonic acidME472935----
PhosphoenolpyruvatePhosphoenolpyruvic acidME472886----
PhosphatePhosphoric acidME472879----
DiphosphatePyrophosphateME472880----
PyruvatePyruvic acidME472887----
Quinolinic acidQuinolinic acidME472924----
D-RhamnoseRhamnoseME472892----
D-RiboseRiboseME472891----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME472906----
Sedoheptulose 1-phosphateSedoheptulose 1-phosphateME472905----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME472907----
Glycerol 3-phosphatesn-Glycero-3-phosphateME472926----
Mannitol/SorbitolSorbitolME472890----
Sphinganine 1-phosphateSphinganine 1-phosphateME472929----
Sphingosine 1-phosphateSphingosine 1-phosphateME472928----
Octadecanoic acidStearic acidME472940----
SuccinateSuccinic acidME472897----
Tetradecenoic acidTetradecenoic acidME472941----
ThymineThymineME472867----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME472919----
UDPUDPME472869----
UDP-glucoseUDP-glucoseME472877----
UDP-D-glucuronateUDP-glucuronic acidME472916----
UMPUMPME472870----
UracilUracilME472871----
UrateUric acidME472873----
UTPUTPME472868----
Pentanoate (valerate)Valeric acidME472931----
AscorbateVitamin CME472908----
D-Arabitol/Xylitol/Ribitol-ME472893----
D-Glucoronate-ME472915----
Maltose/Sucrose-ME472889----


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