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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
1,4-Dimethyl-3-(2-thienyl)-1H-pyrazolo[3,4-b]pyrid...-ME515132----
1-Nitropyrene-ME515133----
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione-ME515134----
1-Pyridiniumylacetate-ME515135----
(1R,9S)-5-[(E)-2-(4-Chlorophenyl)vinyl]-11-(cycloh...-ME515126----
20-Oxopregn-5-en-3-yl hydrogen sulfate-ME515148----
2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4...-ME515140----
2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cycloh...-ME515141----
2,2'-Iminodipropan-1-ol-ME515136----
2,3-Dihydroxypropyl stearate-ME515137----
2,3-Octadiene-5,7-diyn-1-ol-ME515138----
240I539PWQ-ME515149----
2,5-Furandicarboxylic acid2,5-Furandicarboxylic acidME515139----
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid2-Amino-2,3,7-trideoxy-D-threo-hept-6-ulosonic acidME515142----
2-Amino-6-({4,5-dihydroxy-3-oxo-6-[(phosphonooxy)m...-ME515143----
(2E,2'E)-N,N'-1,4-Butanediylbis[3-(3,4-dihydroxyph...-ME515127----
2-Furoic acid2-Furoic acidME515144----
2-methylbutyrylcarnitineCAR 4:0;2MeME515145----
2-Methylthiazolidine2-MethylthiazolidineME515146----
2-morpholinoacetic acid-ME515147----
(2S)-2-Piperazinecarboxamide-ME515128----
3,4-Diaminopyridine-ME515150----
3-Methoxytyramine3-MethoxytyramineME515151----
3-Methylsulfolene-ME515152----
3-Thiomorpholinecarboxylic acidThiomorpholine-3-carboxylic acidME515153----
4-Hydroxy-3-(sulfooxy)benzoic acid-ME515155----
4-Mercapto-5-methyl-3(2H)-thiophenone-ME515156----
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTA...-ME515154----
4-Nitroaniline4-NitroanilineME515157----
[(4Z)-5-(Methylsulfanyl)-4-penten-2-yn-1-yl]benzen...BenzeneME515168----
5,15-Dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23...-ME515158----
5-Aminonorleucine-ME515159----
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid5-Hexyltetrahydro-2-oxo-3-furancarboxylic acidME515160----
5-Methylcytosine5-MethylcytosineME515161----
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicy...-ME515163----
6-(2,4-Dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphen...-ME515164----
6,7,8,9-Tetrahydro-5-nitro-1H-benz[g]indole-2,3-di...-ME515162----
6-methyltetrahydropterin6-MethyltetrahydropterinME515165----
7-Dechlorogriseofulvin-ME515166----
8-hydroxy-deoxyguanosine8-Hydroxy-deoxyguanosineME515167----
AcetanilideN-AcetylarylamineME515179----
ACETYL ARGININEN-AcetylarginineME515180----
AcetylcarnitineCAR 2:0ME515183----
Acetyl-L-carnitineCAR 2:0ME515181----
Acetyl-β-methylcholine-ME515182----
acryloylglycine-ME515184----
AC-THR-OH-ME515178----
Alanylclavam-ME515185----
.alpha.-Aminoadipic acidalpha-Aminoadipic acidME515131----
AmphetamineDextroamphetamineME515186----
Arachidonic acidArachidonic acidME515187----
Aralionine AAralionine AME515188----
arg-alaArg-AlaME515189----
Argininosuccinic acidArgininosuccinic acidME515190----
Arsinic acid-ME515191----
Benzo(a)pyrene-9,10-diol-ME515192----
benzoquinoneQuinoneME515193----
beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyrano...-ME515194----
Bethanidine-ME515195----
Butyryl-L-homoserine lactone-ME515196----
carnosineCarnosineME515197----
CholineCholineME515198----
clobetasone-ME515199----
clomazone-ME515200----
CreatineCreatineME515201----
CreatinineCreatinineME515202----
cystathionineCystathionineME515203----
Cysteine-glutathione disulfideS-Glutathionyl-cysteineME515204----
CytidineCytidineME515205----
CytosineCytosineME515206----
dacisteine-ME515209----
DaminozideDaminozideME515210----
DEHYDROASCORBIC ACIDL-Dehydroascorbic acidME515211----
deoxyhypusineDeoxyhypusineME515212----
Deoxyuridine monophosphatedUMPME515213----
Dihomo-gamma-linolenic acidDihomo-gamma-linolenic acidME515214----
DihydrothymineDihydrothymineME515215----
Dimethyl trisulfideDimethyl trisulfideME515216----
Dinitrosopentamethylenetetramine-ME515217----
(+)-Dizocilpine-ME515123----
DL-ArginineArginineME515218----
DL-Aspartic acidAspartic acidME515219----
DL-CarnitineCarnitineME515220----
DL-Citrulline-ME515221----
DL-Glutamic acidGlutamic acidME515222----
DL-GlutamineGlutamineME515223----
DL-OrnithineOrnithineME515224----
D-(+)-ProlineD-ProlineME515207----
D-(+)-TryptophanD-TryptophanME515208----
EDDA-ME515225----
ENU-ME515226----
(E)-p-coumaric acid-ME515129----
ethyl argininate-ME515227----
(+/-)-Eucalyptol1,8-CineolME515124----
fenamiphosFenamiphosME515228----
Furaltadone-ME515229----
gaboxadol-ME515232----
gamma-Aminobutyric acidgamma-Aminobutyric acidME515233----
gamma-Glu-glngamma-GlutamylglutamineME515234----
g-Butyrobetaine-ME515230----
g-Guanidinobutyrate-ME515231----
Glu-GluGlu-GluME515235----
Glu-GlyGlu-GlyME515236----
glu-serGlu-SerME515237----
Glutaric acidGlutaric acidME515238----
GlutathioneGlutathioneME515239----
Glycerol 3-phosphatesn-Glycero-3-phosphateME515241----
Gly-SerGly-SerME515240----
GuanineGuanineME515242----
HexanalCaproaldehydeME515243----
HexoseHexoseME515244----
HexylamineHexylamineME515245----
HistamineHistamineME515246----
Homo-L-arginineHomoarginineME515247----
HypotaurineHypotaurineME515248----
HypoxanthineHypoxanthineME515249----
InosineInosineME515250----
Inspra-ME515251----
Itaconic acidItaconic acidME515252----
KetamineKetamineME515253----
L-alpha-Glycerylphosphorylcholinesn-Glycero-3-phosphocholineME515261----
L-(-)-AsparagineAsparagineME515257----
L-(+)-CysteineCysteineME515254----
L-(+)-ERGOTHIONEINEErgothioneineME515255----
L-gamma-Glutamyl-L-leucinegamma-GlutamylleucineME515262----
L-HistidineHistidineME515263----
L-(+)-LeucineLeucineME515256----
L-(-)-MethionineMethionineME515258----
L-PalmitoylcarnitineCAR 16:0ME515264----
L-PhenylalaninePhenylalanineME515265----
L-Pyroglutamic acidPyroglutamic acidME515266----
L-(-)-SerineSerineME515259----
L-TheanineN(5)-Ethyl-glutamineME515267----
L-(-)-ThreonineThreonineME515260----
L-TyrosineTyrosineME515268----
L-ValineValineME515269----
Maleamic acidMaleamateME515270----
Methylphosphonic acid-ME515271----
MFCD00025555-ME515272----
MFCD05664273-ME515273----
Militarinone AMilitarinone AME515274----
monomethyl phosphateMethanolphosphateME515275----
N6-METHYLLYSINEN(6)-MethyllysineME515283----
N-Acetyl-1-aspartylglutamic acid-ME515277----
N-AcetylglucosaminitolN-Acetyl-glucosaminitolME515280----
N-Acetyl-L-glutamic acidN-Acetyl-mannosamineME515278----
N-Acetyl-L-histidineN-AcetylhistidineME515279----
NicotinamideNiacinamideME515284----
N-Methylanthranilamide-ME515281----
N.pi.-Methyl-L-histidine3-MethylhistidineME515282----
N-(tert-Butoxycarbonyl)-L-leucine-ME515276----
Nudifloramide-ME515285----
OctylamineOctylamineME515286----
OleoylethanolamideOleoyl-EAME515287----
oxazolidinone-ME515288----
oxiracetam-ME515289----
Penamecillin-ME515290----
phenacetinPhenacetinME515291----
Phenylglyoxylic acidPhenylglyoxylic acidME515292----
PhosphocreatinePhosphocreatineME515293----
phosphoethanolaminePhosphoethanolamineME515294----
Phosphoric acidPhosphoric acidME515295----
PiracetamPiracetamME515296----
piroximone-ME515297----
Pirprofen-ME515298----
PregabalinPregabalinME515299----
PropionylcarnitineCAR 3:0ME515300----
PyridoxalPyridoxalME515301----
PYRIDOXAMINEPyridoxamineME515302----
Pyridoxamine 5'-phospate-ME515303----
pyriminobac-ME515304----
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME515130----
Raltitrexed-ME515305----
Retinyl acetate-ME515306----
S-[(1Z)-N-Hydroxy-5-(methylsulfanyl)pentanimidoyl]...-ME515307----
ser-glnSer-GlnME515309----
S-LactoylglutathioneS-LactoylglutathioneME515308----
StachydrineStachydrineME515310----
TaurineTaurineME515311----
(-)-threo-isodihomocitric acid-ME515125----
THREONIC ACID, L--ME515313----
THREO-SPHINGOSINE, (-)--ME515312----
TiagabineTiagabineME515314----
Timonacic-ME515315----
Triisopropanolamine-ME515316----
trimethadioneTrimethadioneME515317----
UracilUracilME515318----
Val-SerVal-SerME515319----
Vitamin ARetinolME515320----
Vitamin CVitamin CME515321----
XanthineXanthineME515322----
Xylazine-ME515323----
ZalcitabineZalcitabineME515324----


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
1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7...-ME515330----
12-HSA-ME515341----
12-Hydroxylauric acid12-Hydroxy lauric acidME515342----
1-[(2R,5S,9R)-9-Bromo-6,10,10-trimethylspiro[4.5]d...-ME515334----
1,3-Nonanediol acetate-ME515331----
1,4,5,6-tetrahydro-6-oxonicotinic acid1,4,5,6-Tetrahydro-6-oxonicotinic acidME515332----
1,4-D-xylobioseXylobioseME515333----
1-deoxy-D-altro-heptulose 7-phosphate1-Deoxy-D-altro-heptulose 7-phosphateME515335----
1D-myo-Inositol 1,2-cyclic phosphateInositol cyclic phosphateME515343----
1-Oleoyl-2-hydroxy-sn-glycero-3-PELPE 18:1/0:0ME515337----
1-O-Phosphonopentitol-ME515336----
1-Palmitoyl-2-hydroxy-sn-glycero-3-PELPE 16:0/0:0ME515338----
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione-ME515339----
(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl...-ME515325----
1-Stearoyl-2-hydroxy-sn-glycero-3-PELPE 18:0/0:0ME515340----
2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cycloh...-ME515344----
2-(Carboxyacetamido)benzoic acid-ME515345----
2-(Diethoxymethyl)furan-ME515346----
2-Hydroxy-4-oxo-1,2,4-butanetricarboxylic acid-ME515347----
2-phosphinomethylmalic acid-ME515348----
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3...-ME515326----
3,4-Dihydroxytamoxifen-ME515349----
3,5-Dinitro-tyr-oh-ME515350----
3-Hydroxynonanoic acid-ME515351----
3-Methoxytyramine3-MethoxytyramineME515352----
3-O-beta-D-galactosyl-sn-glycerol-ME515353----
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-Pentahydr...-ME515327----
4-[2,3-Dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)p...-ME515355----
4-amino-2-methyl-5-phosphooxymethylpyrimidine-ME515356----
4-Hydroxy-2-oxoglutaric acid4-Hydroxy-2-oxoglutaric acidME515357----
4-Hydroxy-3-(sulfooxy)benzoic acid-ME515358----
4-methyl-5-(2-phosphonooxyethyl)thiazole4-Methyl-5-(2-phosphonooxyethyl)thiazoleME515359----
4-(Methylthio)benzoic acid-ME515354----
4-Oxoproline4-Oxo-prolineME515360----
5-hydroxyisouric acid5-Hydroxyisouric acidME515361----
8-hydroxy-deoxyguanosine8-Hydroxy-deoxyguanosineME515362----
AceglutamideN-Acetylglutamic acidME515395----
acetyltaurine-ME515396----
Adenosine monophosphateAMPME515397----
ALA-PROAla-ProME515398----
AllantoinAllantoinME515399----
AllopurinolAllopurinolME515400----
(all-Z)-20-hydroxy-5,8,11,14-Eicosatetraenoic acid-ME515328----
.alpha.-Aminoadipic acidalpha-Aminoadipic acidME515329----
alpha-ketoadipic acidOxoadipic acidME515401----
Arabinosylhypoxanthine-ME515402----
Arachidonic acidArachidonic acidME515403----
bendiocarbBendiocarbME515404----
beta-D-Mannopyranose-ME515405----
Cantharidin-ME515406----
CarbocysteineS-Carboxymethyl-cysteineME515407----
CDP-ethanolamineCDP-EthanolamineME515408----
Ceftezole-ME515409----
chlorimuron-ethyl-ME515410----
Citric acidCitric acidME515411----
CreatineCreatineME515412----
Cysteine-glutathione disulfideS-Glutathionyl-cysteineME515413----
CytidineCytidineME515414----
DA9185000-ME515419----
DEHYDROASCORBIC ACIDL-Dehydroascorbic acidME515421----
dehydro-D-arabinono-1,4-lactone-ME515420----
deoxyuridineDeoxyuridineME515422----
deoxyxylulose monophosphate-ME515423----
D-Gluconic acidGluconic acidME515415----
Diethylpyrocarbonate-ME515424----
Dinaciclib-ME515425----
DK3970000-ME515426----
DL-ArginineArginineME515427----
DL-Citrulline-ME515428----
DL-HistidineHistidineME515429----
DL-Malic acidMalic acidME515430----
DL-TryptophanTryptophanME515431----
DL-TYROSINETyrosineME515432----
D-PANTOTHENIC ACIDPantothenic acidME515416----
D-Xylonic acidXylonic acidME515417----
D-Xylulosonic acid-ME515418----
Dynone-ME515433----
Elacytarabine-ME515434----
Erythrose, 4-phosphate-ME515435----
Etoglucid-ME515436----
furoic acid2-Furoic acidME515437----
gamma-Glu-glngamma-GlutamylglutamineME515438----
Glucose 1-phosphateGlucose 1-phosphateME515442----
Glu-GluGlu-GluME515439----
Glu-GlyGlu-GlyME515440----
glu-serGlu-SerME515441----
glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME515443----
Glycerol 3-phosphatesn-Glycero-3-phosphateME515444----
Hexaric acid-ME515445----
HexoseHexoseME515446----
HIL-ME515447----
HomocarnosineHomocarnosineME515448----
Homovanillic acidHomovanillic acidME515449----
hydroxyacetone phosphateHydroxyacetone phosphateME515450----
Indoxyl sulfateIndoxyl sulfateME515451----
laurilsulfate-ME515457----
L-CarnosineCarnosineME515454----
L-(+)-ERGOTHIONEINEErgothioneineME515452----
L-Glutamic acidGlutamic acidME515455----
Linoleyl carnitineCAR 18:2ME515458----
L-(-)-methionineMethionineME515453----
L-TheanineN(5)-Ethyl-glutamineME515456----
LU3453000-ME515459----
lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,1...-ME515460----
MaltotrioseMaltotrioseME515461----
?,?-methylene guanosine 5'-triphosphate-ME515363----
Myrmicacin-ME515462----
Myxochelin A-ME515463----
N1-(4,5-dihydro-1,3-thiazol-2-yl)-2-(2,4-dichlorop...-ME515470----
N(2)-succinyl-L-glutamic acid-ME515464----
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]...-ME515465----
N-AcetylglucosaminitolN-Acetyl-glucosaminitolME515467----
N-Acetyl-L-glutamic acidN-Acetyl-mannosamineME515466----
N-Acetylneuraminic acidN-Acetylneuraminic acidME515468----
N-Methylanthranilamide-ME515469----
Nobiletin-ME515471----
NS1800000-ME515472----
Oleic acidOleic acidME515473----
Orellanine-ME515474----
PanthenolPantothenolME515476----
P-DMEAN,N-Dimethylethanolamine phosphateME515475----
pentoxyl-ME515477----
Phenylboronic acid-ME515478----
Phenylmethylsulfonyl fluoride-ME515479----
PhosphocreatinePhosphocreatineME515480----
phosphonoacetaldehydePhosphonoacetaldehydeME515481----
Pirimiphos-methylPirimiphos-methylME515482----
PyridoxalPyridoxalME515483----
PYRIDOXAMINEPyridoxamineME515484----
Pyrophosphoric Acid-ME515485----
Retinyl acetate-ME515486----
RG1300000-ME515487----
ribulose 5-phosphateRibulose 5-phosphateME515488----
shrimp shell-ME515489----
Stearic acidStearic acidME515490----
Stizolobic acid-ME515491----
SuccinyladenosineSuccinyladenosineME515492----
TauropineTauropineME515493----
THREONIC ACID, L--ME515494----
trimethadioneTrimethadioneME515495----
TxB2TXB2ME515496----
Uric AcidUric acidME515497----
Uridine monophosphateUMPME515498----
Vitamin CVitamin CME515499----
XanthineXanthineME515500----
α,α-Trehalose-ME515501----


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