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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-DihydrouracilDihydrouracilME472235----
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME472240----
5-Hydroxyisourate5-Hydroxyisouric acidME472200----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME472215----
5-OxoprolinePyroglutamic acidME472209----
6-Phospho-D-gluconate6-Phosphogluconic acidME472207----
acetyl-carnitine (acyl-C2)CAR 2:0ME472258----
AcetylcholineAcetylcholineME472255----
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME472273----
acyl-C18:2-OHCAR 18:2;OHME472274----
acyl-C20:4CAR 20:4ME472275----
acyl-C4-DCCAR DC4:0ME472262----
acyl-C4-OHCAR 4:0;OHME472261----
acyl-C5-OHCAR 5:0;OHME472263----
acyl-C6-DCCAR DC6:0ME472265----
AdenineAdenineME472192----
AdenosineAdenosineME472191----
AllantoateAllantoic acidME472199----
AMPAMPME472190----
Anthranilate2-Aminobenzoic acidME472246----
ArgininosuccinateArgininosuccinic acidME472224----
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME472260----
CarnosineCarnosineME472229----
CholineCholineME472256----
CMPCMPME472195----
CreatineCreatineME472230----
CreatinineCreatinineME472231----
Cys-GlyCys-GlyME472210----
CystathionineCystathionineME472216----
CytosineCytosineME472196----
D-GlucosamineGlucosamineME472228----
DimethylglycineDimethylglycineME472217----
D-RhamnoseRhamnoseME472206----
EctoineEctoineME472251----
Flavin mononucleotideFMNME472203----
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME472213----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME472212----
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME472211----
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME472214----
GlutathioneGlutathioneME472208----
glycineGlycineME472178----
g-Oxalo-crotonate4-Oxalocrotonic acidME472248----
GuanidinoacetateGuanidoacetic acidME472234----
GuanineGuanineME472194----
GuanosineGuanosineME472193----
Hexadecenoyl-carnitine (acyl-C16:1)CAR 16:1ME472271----
hexanoyl-L-carnitine (acyl-C6)CAR 6:0ME472264----
HypotaurineHypotaurineME472238----
IndoleIndoleME472241----
Indole-3-acetaldehydeIndoleacetaldehydeME472242----
Indole-3-acetateIndoleacetic acidME472243----
IndoxylIndoxylME472244----
Inositol 1-2-3-5-6-pentakisphosphate-ME472252----
kynurenineKynurenineME472245----
L-AdrenalineEpinephrineME472249----
L-alanineAlanineME472172----
L-asparagineAsparagineME472173----
L-aspartateAspartic acidME472174----
L-CarnitineCarnitineME472257----
L-CitrullineCitrullineME472223----
L-cysteineCysteineME472175----
L-glutamateGlutamic acidME472176----
L-glutamineGlutamineME472177----
L-histidineHistidineME472179----
L-leucine/isoleucineLeucine/IsoleucineME472180----
L-lysineLysineME472181----
L-methionineMethionineME472182----
L-Methionine S-oxideMethionine sulfoxideME472239----
L-octanoylcarnitine (acyl-C8)CAR 8:0ME472266----
L-Palmitoylcarnitine (acyl-C16)CAR 16:0ME472270----
L-phenylalaninePhenylalanineME472183----
L-prolineProlineME472184----
L-serineSerineME472185----
L-threonineThreonineME472186----
L-tryptophanTryptophanME472187----
L-tyrosineTyrosineME472188----
L-valineValineME472189----
N-Acetyl-L-citrullineN-AcetylcitrullineME472232----
N-AcetylornithineN-AcetylornithineME472233----
NAD+NAD+ME472204----
NADHNADHME472205----
NicotinamideNiacinamideME472202----
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME472253----
O-Decenoyl-L-carnitine (acyl-C10:1)-ME472267----
O-octadecenoyl-L-carnitine (acyl-C18:1)CAR 18:1ME472272----
OrnithineOrnithineME472222----
O-tetradecanoyl-L-carnitine (acyl-C14)CAR 14:0ME472268----
PantetheinePantetheineME472236----
Pantetheine 4--phosphatePantetheine 4'-phosphateME472237----
PhosphoserinePhosphoserineME472218----
Picolinic acidPicolinic acidME472247----
propionyl-carnitine (acyl-C3)CAR 3:0ME472259----
PutrescinePutrescineME472225----
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME472201----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME472219----
S-Adenosyl-L-methionineS-AdenosylmethionineME472220----
SerotoninSerotoninME472250----
SpermidineSpermidineME472226----
SpermineSpermineME472227----
SphingosineSphingosineME472254----
Tetradecenoyl Carnitine (acyl-C14:1)CAR 14:1ME472269----
TetrahydrofolateTHFME472221----
UDPUDPME472197----
UracilUracilME472198----


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-ME472333----
1D-myo-Inositol 1-4-bisphosphate-ME472347----
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME472303----
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME472318----
2-Oxoglutaramate2-Keto-glutaramic acidME472314----
2-Oxoglutarate2-Oxoglutaric acidME472313----
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME472346----
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME472329----
3-Sulfino-L-alanine3-Sulfino-alanineME472341----
3-Sulfocatechol3-SulfocatecholME472342----
4-Acetamidobutanoate4-Acetamidobutanoic acidME472336----
4-Pyridoxate4-Pyridoxic acidME472292----
5-6-DihydrothymineDihydrothymineME472290----
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME472328----
5-Phospho-alpha-D-ribose 1-diphosphatePhosphoribosyl pyrophosphateME472323----
5'-Phosphoribosyl-N-formylglycinamideFGARME472289----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME472372----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME472371----
Adenylosuccinic acidAdenylsuccinic acidME472293----
ADPADPME472277----
ADP-D-riboseADP-riboseME472295----
Adrenic acid (7,10,13,16-Docosatetraenoic acid)Adrenic acidME472369----
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME472365----
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME472332----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME472322----
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME472366----
AscorbateVitamin CME472326----
ATPATPME472276----
Butanoic/Butyric acidButyric acidME472351----
CitrateCitric acidME472312----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME472335----
CytidineCytidineME472279----
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME472339----
D-ArabitolArabitolME472311----
Decanoic acid (caprate)Capric acidME472356----
DehydroascorbateL-Dehydroascorbic acidME472327----
D-Erythrose 4-phosphateErythrose 4-phosphateME472320----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME472301----
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME472319----
D-GlucoseGlucoseME472299----
D-Glucose 6/1-phosphateHexose 6-phosphateME472300----
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME472302----
DiphosphatePyrophosphateME472298----
Docosahexaenoic acidDocosahexaenoic acidME472368----
Dodecanoic acid (lauric acid)Lauric acidME472357----
D-RiboseRiboseME472310----
dTMPdTMPME472280----
Eicosapentaenoic acidEicosapentaenoic acidME472370----
Ethanolamine phosphatePhosphoethanolamineME472349----
FumarateFumaric acidME472316----
Glutathione disulfideOxidized glutathioneME472324----
Glycerol 3-phosphatesn-Glycero-3-phosphateME472348----
GMPGMPME472278----
Heptanoic acidHeptylic acidME472353----
Hexadecanoic acid (palmitic acid)Palmitic acidME472359----
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME472362----
Hexanoic acid (caproate)Caproic acidME472352----
HypoxanthineHypoxanthineME472285----
IMPIMPME472283----
IndolepyruvateIndolepyruvateME472344----
InosineInosineME472284----
LactateLactic acidME472306----
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME472364----
MalateMalic acidME472317----
MaltoseMaltoseME472307----
MaltotrioseMaltotrioseME472308----
Mannitol/SorbitolSorbitolME472309----
N-AcetylneuraminateN-Acetylneuraminic acidME472330----
NADPHNADPHME472296----
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME472331----
Nonanoic acid (pelargonate)Pelargonic acidME472355----
Octadecanoic acid (stearic acid)Stearic acidME472360----
Octadecenoic acid (Oleic acid)Oleic acidME472363----
Octanoic acid (caprylate)Caprylic acidME472354----
PantothenolPantothenolME472338----
PhosphatePhosphoric acidME472297----
PhosphoenolpyruvatePhosphoenolpyruvic acidME472304----
PyridoxalPyridoxalME472291----
PyruvatePyruvic acidME472305----
quinolinic acidQuinolinic acidME472345----
(R)-S-LactoylglutathioneS-LactoylglutathioneME472343----
(S)(+)-AllantoinAllantoinME472287----
Sedoheptulose 1/7-phosphate-ME472321----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME472325----
Sphingosine 1-phosphateSphingosine 1-phosphateME472350----
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraeno...Stearidonic acidME472367----
SuccinateSuccinic acidME472315----
TaurineTaurineME472340----
Tetradecanoic acid (myristic acid)Myristic acidME472358----
Tetradecenoic acid (myristoleic acid)Myristoleic acidME472361----
ThymidineThymidineME472281----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME472337----
UDP-glucoseUDP-glucoseME472294----
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME472334----
UMPUMPME472282----
UrateUric acidME472288----
XanthineXanthineME472286----


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