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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
2-Aminomuconate2-Aminomuconic acidME475001----
3-4-Dihydroxy-L-phenylalanine-ME475048----
3',5'-Cyclic IMP3',5' cyclic IMPME474958----
3alpha-12alpha-Dihydroxy-5beta-cholanateDeoxycholic acidME475052----
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME475005----
4-Coumaratecis-p-Coumaric acidME475051----
4-Hydroxyphenylacetylglutamic acid4-HydroxyphenylacetylglutamineME475050----
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME475059----
5-6-DihydrouracilDihydrouracilME474994----
5-Hydroxyisourate5-Hydroxyisouric acidME474955----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME474975----
5-Methylthioadenosine5'-MethylthioadenosineME474983----
5-OxoprolinePyroglutamic acidME474967----
AcetylcarnitineCAR 2:0ME475012----
AdenineAdenineME474938----
AdenosineAdenosineME474937----
Adenylyl sulfateAdenosine phosphosulfateME474959----
AllantoateAllantoic acidME474957----
Alpha-linolenyl carnitine-ME475041----
AMPAMPME474935----
ArgininosuccinateArgininosuccinic acidME474982----
AscorbateVitamin CME474970----
Asymmetric dimethyl arginineDimethylarginineME474989----
AtherospermidineAtherospermidineME474988----
BiliverdinBiliverdinME475057----
ButyrylcarnitineCAR 4:0ME475015----
CarnosineCarnosineME474990----
CDP-cholineCDP-cholineME475010----
Cervonyl carnitineCAR 22:6ME475045----
CMPCMPME474942----
Cys-GlyCys-GlyME474969----
CytidineCytidineME474943----
CytosineCytosineME474944----
dAMPdAMPME474936----
DecanoylcarnitineCAR 10:0ME475028----
DehydroascorbateL-Dehydroascorbic acidME474971----
DiethanolamineDiethanolamineME475007----
Docosapentaenoyl carnitineCAR 22:5ME475046----
DodecanedioylcarnitineCAR DC12:0ME475036----
DodecenoylcarnitineCAR 12:1ME475031----
EctoineEctoineME475004----
Elaidic carnitineCAR 18:1(9E)ME475043----
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME474973----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME474972----
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME474974----
GlutathioneGlutathioneME474965----
Glutathione disulfideOxidized glutathioneME474966----
glycineGlycineME474922----
GMPGMPME474939----
g-Oxalo-crotonate4-Oxalocrotonic acidME475000----
GuanidinoacetateGuanidoacetic acidME474992----
GuanineGuanineME474941----
GuanosineGuanosineME474940----
Heptadecanoyl carnitineCAR 17:0ME475039----
HexadecadienoylcarnitineCAR 16:2ME475047----
Hexadecenoyl carnitineCAR 16:0ME475037----
HexanoylcarnitineCAR 6:0ME475020----
HexenoylcarnitineCAR 6:1ME475019----
Hydroxydecanoyl carnitineCAR 10:0;OHME475030----
Hydroxydodecanoyl carnitineCAR 12:0;OHME475033----
Hydroxyhexadecanoyl carnitineCAR 16:0;OHME475040----
HydroxyhexadecenoylcarnitineCAR 16:1;OHME475038----
Hydroxyisovaleroyl carnitineCAR 4:0;OH,MeME475022----
Hydroxynonanoyl carnitineCAR 9:0;OHME475029----
HydroxyoctadecenoylcarnitineCAR 18:1;OHME475044----
Hydroxyoctanoyl carnitineCAR 8:0;OHME475027----
Hydroxyundecanoyl carnitineCAR 10:0;OHME475032----
HypotaurineHypotaurineME474996----
HypoxanthineHypoxanthineME474951----
IMPIMPME474949----
InosineInosineME474950----
IsovalerylcarnitineCAR 4:0;3MeME475017----
KynurenineKynurenineME474998----
L-AdrenalineEpinephrineME475002----
L-alanineAlanineME474915----
L-arginineArginineME474916----
L-asparagineAsparagineME474917----
L-aspartateAspartic acidME474918----
L-CarnitineCarnitineME475011----
L-CitrullineCitrullineME474981----
L-cysteineCysteineME474919----
L-cystineCystineME474934----
Leukotriene C4LTC4ME475053----
L-glutamateGlutamic acidME474920----
L-glutamineGlutamineME474921----
L-histidineHistidineME474923----
L-HomocysteineHomocysteineME474976----
Linoelaidyl carnitineCAR 18:2(9E,12E)ME475042----
L-leucineLeucineME474924----
L-lysineLysineME474925----
L-methionineMethionineME474926----
L-Methionine S-oxideMethionine sulfoxideME474997----
L-phenylalaninePhenylalanineME474927----
L-prolineProlineME474928----
L-serineSerineME474929----
L-threonineThreonineME474930----
L-tryptophanTryptophanME474931----
L-tyrosineTyrosineME474932----
L-valineValineME474933----
MalonylcarnitineCAR DC3:0ME475018----
MethylglutarylcarnitineCAR DC5:0;3MeME475025----
MethylmalonylcarnitineCAR DC3:0;2MeME475021----
MevalonateMevalonic acidME475055----
N1-AcetylspermidineN1-AcetylspermidineME474987----
N-Acetyl-D-phenylalanineN-AcetylphenylalanineME475061----
N-Acetyl-L-aspartateN-Acetylaspartic acidME475062----
N-Acetyl-L-glutamateN-Acetylglutamic acidME475063----
N-Acetyl-L-histidineN-AcetylhistidineME475064----
N-AcetylmethionineN-AcetylmethionineME475060----
NADHNADHME474964----
NADPHNADPHME474963----
N-formyl kynurenineN-Formyl-L-kynurenineME474999----
NicotinamideNiacinamideME474961----
Nicotinate ribonucleotideNicotinic acid mononucleotideME474962----
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME475009----
OctanoylcarnitineCAR 8:0ME475024----
OctenoylcarnitineCAR 8:1ME475023----
OrnithineOrnithineME474980----
PhosphocreatinePhosphocreatineME474991----
PhosphoserinePhosphoserineME474977----
PimelylcarnitineCAR DC7:0ME475026----
PropenoylcarnitineCAR 3:1ME475013----
PropionylcarnitineCAR 3:0ME475014----
PutrescinePutrescineME474984----
PyridoxalPyridoxalME474960----
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME474978----
S-Adenosyl-L-methionineS-AdenosylmethionineME474979----
(S)(+)-AllantoinAllantoinME474956----
SerotoninSerotoninME475003----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME474968----
sn-glycero-3-Phosphoethanolaminesn-Glycero-3-phosphoethanolamineME475006----
SpermidineSpermidineME474985----
SpermineSpermineME474986----
SphingosineSphingosineME475056----
TaurineTaurineME474995----
TestosteroneTestosteroneME475054----
TetradecanoylcarnitineCAR 14:0ME475035----
TetradecenoylcarnitineCAR 14:1ME475034----
ThymidineThymidineME474945----
ThymineThymineME474946----
TiglylcarnitineCAR 4:1;2MeME475016----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME474993----
TriethanolamineTriethanolamineME475008----
trimethylamineoxideTrimethylamine N-oxideME475058----
TyramineTyramineME475049----
UMPUMPME474947----
UracilUracilME474948----
UrateUric acidME474954----
XanthineXanthineME474953----
XanthosineXanthosineME474952----


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
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME475093----
2',3'-Cyclic CMP2',3' cyclic CMPME475076----
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME475094----
2-Hydroxyglutarate2-Hydroxyglutaric acidME475112----
2-Oxoglutaramate2-Keto-glutaramic acidME475107----
2-Oxoglutarate2-Oxoglutaric acidME475106----
3',5'-Cyclic AMP3',5' cyclic AMPME475075----
3-Fumarylpyruvate-ME475175----
3-Hydroxyisobutyrate3-Hydroxyisobutyric acidME475124----
3-Methyldioxyindole3-MethyldioxyindoleME475140----
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME475122----
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME475174----
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME475139----
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME475120----
5'-Phosphoribosyl-N-formylglycinamideFGARME475077----
6-Phospho-D-gluconate6-Phosphogluconic acidME475115----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME475169----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME475168----
AcetoacetateAcetoacetic acidME475150----
AcetylcholineAcetylcholineME475149----
Adenylosuccinic acidAdenylsuccinic acidME475079----
ADPADPME475066----
ADP-D-riboseADP-riboseME475081----
alhpa-tocopheronolactoneAlhpa-tocopheronolactoneME475170----
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME475127----
Anthranilate2-Aminobenzoic acidME475143----
ATPATPME475065----
Carbamoyl phosphateCarbamoylphosphateME475123----
CDPCDPME475070----
CDP-ethanolamineCDP-EthanolamineME475146----
CerP-ME475176----
Cholesterol sulfateCholesterol sulfateME475187----
cis-Aconitatecis-Aconitic acidME475104----
CitrateCitric acidME475105----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME475132----
CreatineCreatineME475134----
CreatinineCreatinineME475135----
CTPCTPME475069----
D-Arabitol/Xylitol/Ribitol-ME475103----
Decanoic acidCapric acidME475155----
D-Erythrose 4-phosphateErythrose 4-phosphateME475116----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME475091----
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME475114----
D-Glucoronate-ME475128----
D-GlucoseGlucoseME475089----
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME475092----
D-Hexose-phosphate-ME475090----
dihydroxy-octadecanoic acid-ME475171----
DimethylglycineDimethylglycineME475121----
DiphosphatePyrophosphateME475088----
Docosahexaenoic acidDocosahexaenoic acidME475167----
Dodecanoic acidLauric acidME475156----
D-RhamnoseRhamnoseME475102----
D-RiboseRiboseME475101----
Eicosapentaenoic acidEicosapentaenoic acidME475166----
Eicosatetraenoic acidEicosatetraenoic acidME475165----
FADFADME475083----
FADH2FADH2ME475084----
Flavin mononucleotideFMNME475082----
FumarateFumaric acidME475109----
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME475119----
GDPGDPME475068----
Glycerol 3-phosphatesn-Glycero-3-phosphateME475144----
GTPGTPME475067----
HETEHETEME475180----
Hexadecanoic acidPalmitic acidME475158----
Hexadecenoic acidHexadecenoic acidME475161----
Hexanoic acidCaproic acidME475152----
HODEHODEME475179----
HomocarnosineHomocarnosineME475133----
HomovanillateHomovanillic acidME475173----
IDPIDPME475074----
Indole-5-6-quinone-ME475172----
ItaconateItaconic acidME475113----
ITPITPME475073----
Kynurenic acidKynurenic acidME475141----
LactateLactic acidME475097----
Leukotriene A4LTA4ME475186----
MalateMalic acidME475110----
Maltose/Sucrose-ME475098----
MaltotrioseMaltotrioseME475099----
Mannitol/Sorbitol/Glucitol/Iditol-ME475100----
Mevalonate-P5-Phosphomevalonic acidME475188----
Mevalonate-PP-ME475189----
N-acetyl-D-glucosamineN-Acetyl-D-glucosamineME475131----
N-Acetyl-L-leucineN-AcetylleucineME475192----
N-AcetylneuraminateN-Acetylneuraminic acidME475125----
NAD+NAD+ME475086----
NADP+NADP+ME475085----
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME475126----
Nonanoic acidPelargonic acidME475154----
Octadecadienoic acidOctadecadienoic acidME475163----
Octadecanoic acidStearic acidME475159----
Octadecatrienoic acidOctadecatrienoic acidME475164----
Octadecenoic acidOctadecenoic acidME475162----
Octanoic acidCaprylic acidME475153----
OxaloacetateOxaloacetic acidME475111----
PantetheinePantetheineME475138----
Pantetheine 4--phosphatePantetheine 4'-phosphateME475137----
PantothenatePantothenic acidME475136----
PentanoateValeric acidME475151----
Pentose phosphates (isobars)Ribulose 5-phosphateME475118----
PhosphatePhosphoric acidME475087----
Phosphodimethyl-ethanolamineN,N-Dimethylethanolamine phosphateME475147----
PhosphoenolpyruvatePhosphoenolpyruvic acidME475095----
PhosphoethanolaminePhosphoethanolamineME475145----
Prostaglandin A2/B2-ME475181----
Prostaglandin D2/Thromboxane A2 (isobars)-ME475182----
Prostaglandin F2alpha/beta/D1 (isobars)-ME475183----
Prostaglandin G2PGG2ME475184----
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME475078----
PyruvatePyruvic acidME475096----
Quinolinic acidQuinolinic acidME475142----
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME475117----
Serine-Phosphoethanolamine-ME475148----
Sphinganine 1-phosphateSphinganine 1-phosphateME475191----
Sphingosine 1-phosphateSphingosine 1-phosphateME475190----
SuccinateSuccinic acidME475108----
Taurochenodeoxycholate/Tauroursodeoxycholate-ME475178----
TaurocholateTaurocholic acidME475177----
Tetradecanoic acidMyristic acidME475157----
Tetradecenoic acidTetradecenoic acidME475160----
Thromboxane B2TXB2ME475185----
UDPUDPME475072----
UDP-D-glucuronateUDP-glucuronic acidME475129----
UDP-glucoseUDP-glucoseME475080----
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME475130----
UTPUTPME475071----


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