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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
SpermidineSpermidineME531843--0.97500014-
Cortexolone11-DeoxycortisolME531842--10.036001-
CorticosteroneCorticosteroneME531824--10.036001-
Methyl jasmonateMethyl jasmonateME531755--10.373-
HistamineHistamineME531787--1.06-
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME531786--10.639002-
N-Methylhistamine1-MethylhistamineME531831--1.092-
D-OrnithineD-OrnithineME531822--1.104-
L-OrnithineOrnithineME531850--1.104-
L-LysineLysineME531857--1.1090001-
PyridoxaminePyridoxamineME531847--1.12-
Chenodeoxycholic AcidChenodeoxycholic acidME531906--12.431-
L-HistidineHistidineME531742--1.257-
L-ArginineArginineME531885--1.2590001-
L-AnserineAnserineME531806--1.265-
N?,N?,N?-TrimethyllysineN-6-TrimethyllysineME531849--1.2679999-
DiethanolamineDiethanolamineME531808--1.273-
1-methylhistidine1-MethylhistidineME531762--1.2749999-
O-PhosphorylethanolaminePhosphoethanolamineME531879--1.2760003-
2-Aminoisobutyric acidAminoisobutyric acidME531778--1.279-
?-Aminobutryic acidgamma-Aminobutyric acidME531841--1.279-
DL-3-amino-isobutanoic acid3-Aminoisobutanoic acidME531907--1.279-
L-SerineSerineME531820--1.2819998-
S-(5-ADENOSYL)-L-METHIONINE-ME531816--1.2840002-
Thiamine monophosphateThiamine monophosphateME531756--1.2840002-
L-AsparagineAsparagineME531851--1.286-
Octopamine (p-Hydroxyphenylethanolamine)-ME531893--1.2900002-
(-)-EpinephrineEpinephrineME531862--1.2910001-
TaurineTaurineME531848--1.2959998-
CarnitineCarnitineME531901--1.3059999-
CreatinineCreatinineME531794--1.309-
AllothreonineAllothreonineME531858--1.324-
DL-HomoserineHomoserineME531826--1.324-
L-ThreonineThreonineME531769--1.324-
RAC-GLYCEROL 1-MYRISTATEMG 14:0ME531867--13.242997-
1-Aminocyclopropane-1-carboxylic acid1-Aminocyclopropanecarboxylic acidME531903--1.325-
GlutamineGlutamineME531791--1.325-
CitrullineCitrullineME531859--1.3290002-
N-Methyl-D-aspartic acidN-Methyl-D-aspartic acidME531814--1.3310001-
Oleic AcidOleic acidME531752--13.3150015-
Petroselinic acid6-Octadecylenic acidME531864--13.3150015-
D-Fructose 6-phosphateFructose 6-phosphateME531807--1.3419998-
?-D-Galactose 1-phosphateGalactose 1-phosphateME531873--1.3419998-
?-D-Glucose 1-phosphateGlucose 1-phosphateME531815--1.3419998-
D-Glucose 6-phosphateGlucose 6-phosphateME531853--1.3419998-
D-Mannose 6-phosphateMannose 6-phosphateME531797--1.3419998-
D-MANNOSAMINE2-Amino-2-deoxy-D-mannoseME531811--1.3460001-
GlucosamineGlucosamineME531868--1.3460001-
D-MannitolMannitolME531773--1.3500003-
D-SorbitolSorbitolME531871--1.3500003-
DulcitolGalactitolME531757--1.3500003-
D-AlanineD-AlanineME531861--1.3640002-
L-AlanineAlanineME531799--1.3640002-
SarcosineSarcosineME531745--1.3640002-
CreatineCreatineME531777--1.367-
ErythritolErythritolME531905--1.4069997-
L-(-)-ArabitolL-ArabitolME531790--1.4109999-
RibitolRibitolME531840--1.4109999-
XylitolXylitolME531883--1.4109999-
Diaminopimelic acidDiaminopimelic acidME531876--1.411-
D-Ribose 5-phosphateRibose 5-phosphateME531874--1.4150002-
myo-InositolMyo-inositolME531758--1.4160002-
L-(-)SorboseSorboseME531854--1.4169999-
PhosphocreatinePhosphocreatineME531760--1.419-
GlyceraldehydeGlyceraldehydeME531911--1.422-
Glycerol 2-phosphatesn-Glycero-2-phosphateME531870--1.426-
Glyceryl phosphatesn-Glycero-3-phosphateME531818--1.426-
Quinic acidQuinic acidME531781--1.433-
D-(-)-LyxoseLyxoseME531749--1.434-
D-RiboseRiboseME531812--1.434-
D-(+)-XyloseXyloseME531823--1.434-
3-Methyladenine3-MethyladenineME531783--1.4379998-
L-ProlineProlineME531865--1.4470003-
TrigonellineTrigonellineME531882--1.4500002-
D-Aspartic acidD-Aspartic acidME531785--1.4599998-
N-Acetylneuraminic AcidN-Acetylneuraminic acidME531892--1.4610002-
L-Aspartic AcidAspartic acidME531774--1.462-
a-N-AcetylglucosamineN-AcetylhexosamineME531798--1.465-
N-Acetyl-D-galactosamineN-Acetyl-D-galactosamineME531837--1.465-
N-Acetyl-?-D-mannosamineN-Acetyl-mannosamineME531825--1.465-
4-Hydroxy-L-phenylglycine4-HydroxyphenylglycineME531845--1.4659997-
D-Glucosamine 6-phosphateGlucosamine 6-phosphateME531830--1.479-
2-Deoxyglucose2-Deoxy-glucoseME531887--1.4799998-
6-Deoxy-L-galactoseD-FucoseME531746--1.4799998-
DihydrouracilDihydrouracilME531913--1.483-
CytosineCytosineME531795--1.5160002-
CytidineCytidineME531768--1.5179998-
Maleamic acidMaleamateME531784--1.571-
5-Methylcytosine5-MethylcytosineME531914--1.616-
D-(+)-Malic acidD-Malic acidME531827--1.6240001-
Malic acidMalic acidME531770--1.625-
N-ALPHA-ACETYL-L-ASPARAGINEN-AcetylasparagineME531908--1.6289998-
DeoxycytidineDeoxycytidineME531813--1.6369996-
L-Norvaline2S-Aminopentanoic acidME531880--1.6720004-
L-ValineValineME531902--1.6720004-
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME531872--1.6800002-
N-Acetyl-DL-serineN-AcetylserineME531800--1.6879998-
O-AcetylserineO-AcetylserineME531863--1.6879998-
Urocanic acidUrocanic acidME531852--1.6900004-
DL-pipecolic acidPipecolic acidME531763--1.719-
L-Pipecolic acidPipecolic acidME531747--1.719-
Uridine monophosphate (UMP)UMPME531912--1.7229999-
AdenineAdenineME531898--1.7239997-
3-Ureidopropionic acidUreidopropionic acidME531789--1.7450004-
Adenosine5'-monophosphateAMPME531796--1.7999997-
UracilUracilME531900--1.8589997-
GuanineGuanineME531856--1.861-
L-MethionineMethionineME531836--1.868-
N-acetylaspartateN-Acetylaspartic acidME531890--1.8940005-
IsocitrateIsocitric acidME531866--1.9160001-
Inosine 5'-monophosphate (IMP)IMPME531846--1.9330001-
Deoxyuridine monophosphate (dUMP)dUMPME531869--1.944-
salsolinolSalsolinolME531793--2.0989995-
Pyroglutamic acidPyroglutamic acidME531899--2.111-
HypoxanthineHypoxanthineME531759--2.1650004-
L-TyrosineTyrosineME531888--2.229-
UridineUridineME531877--2.2819998-
N-Acetyl-L-glutamic acidN-Acetyl-mannosamineME531772--2.2970004-
XanthineXanthineME531817--2.3740003-
NiacinamideNiacinamideME531767--2.4039998-
L-IsoleucineIsoleucineME531771--2.4900002-
L-NorleucineNorleucineME531819--2.4900002-
S-AdenosylhomocysteineS-AdenosylhomocysteineME531894--2.5130002-
3-Amino-4-hydroxybenzoic acid3-Amino-4-hydroxybenzoic acidME531855--2.616-
AHBA3-Amino-5-hydroxybenzoic acidME531833--2.616-
N-Acetyl-L-alanineN-AcetylalanineME531838--2.616-
L-LeucineLeucineME531881--2.664-
Pyridoxal PhosphatePyridoxal 5'-phosphateME531915--2.722-
3-hydroxy-3-methyl-Glutaric acid3-Hydroxymethylglutaric acidME531835--2.7960002-
InosineInosineME531743--2.9869998-
AdenosineAdenosineME531775--3.1959996-
DeoxyguanosineDeoxyguanosineME531889--3.1959996-
4-Pyridoxic acid4-Pyridoxic acidME531828--3.271-
4-acetamidobutanoate4-Acetamidobutanoic acidME531764--3.2809992-
4-Hydroxyphenylpyruvic acid4-Hydroxyphenylpyruvic acidME531896--3.295-
KynurenineKynurenineME531754--3.51-
XanthosineXanthosineME531821--3.5380006-
3-Methoxy-4-hydroxyphenylethylene glycolVanylglycolME531839--3.7809992-
L-PhenylalaninePhenylalanineME531834--3.8189998-
Ethylmalonic acidEthylmalonic acidME531748--3.9780004-
ThymidineThymidineME531761--3.9780004-
Glutamyl-TyrosineGlu-TyrME531884--4.007-
3,4-Dihydroxybenzoic acidProtocatechuic acidME531753--4.1679997-
Succinylacetone HT-1-ME531910--4.225-
Pantothenic AcidPantothenic acidME531788--4.364999-
1-Methyladenosine1-MethyladenosineME531804--4.383-
N-FormylmethionineN-FormylmethionineME531801--4.602-
D-TryptophanD-TryptophanME531860--4.611-
L-TryptophanTryptophanME531766--4.611-
TheobromineTheobromineME531750--4.611-
2-Methylglutaric acid2-Methylglutaric acidME531897--4.713-
3-Methylglutaric acidMethylglutaric acidME531891--4.713-
Adipic acidAdipic acidME531744--4.713-
Dihydroxyphenylacetic acid3,4-Dihydroxybenzeneacetic acidME531829--4.713-
R-(-)-Mandelic acidMandelic acidME531844--4.801-
KetoleucineKetoleucineME531832--4.985-
Acetyl-L-tyrosine-ME531779--5.0619993-
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME531776--5.0950003-
N-Acetyl-DL-methionineN-AcetylmethionineME531802--5.0950003-
TheophyllineTheophyllineME531765--5.1080008-
Xanthurenic acidXanthurenic acidME531805--5.204-
5?-Deoxy-5?-(methylthio)adenosine5'-MethylthioadenosineME531886--5.316001-
Monomethyl glutaric acidMonomethyl glutaric acidME531909--5.4770007-
3-Hydroxyphenylacetic acid3-Hydroxyphenylacetic acidME531875--5.493-
p-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME531780--5.493-
Hippuric acidHippuric acidME531751--5.629-
Pimelic acidPimelic acidME531809--5.997001-
CaffeineCaffeineME531878--6.0569997-
Riboflavin (Vitamin B2)RiboflavinME531895--6.5299993-
Suberic acidSuberic acidME531810--7.1869984-
Methyl N-(a-methylbutyryl)glycineAzelaic acidME531782--8.21-
2-Deoxy-D-Ribose2-Deoxy-riboseME531792--8.989999-
10-hydroxy capric acid10-Hydroxydecanoic acidME531904--9.354998-
DiacetylDiacetylME531803--9.615999-


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
Methyl jasmonateMethyl jasmonateME531923--10.360998-
NTBC HT-1-ME532038--10.38-
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME531951--10.632001-
L-LysineLysineME532004--1.1099999-
Lauric acidLauric acidME532017--12.625-
L-ArginineArginineME532018--1.2679999-
L-AnserineAnserineME531965--1.286-
L-HistidineHistidineME532035--1.2869998-
O-PhosphorylethanolaminePhosphoethanolamineME532043--1.288-
L-SerineSerineME531976--1.2889998-
L-AsparagineAsparagineME531998--1.289-
TaurineTaurineME531996--1.293-
GlutamineGlutamineME531954--1.3-
?,?-TrehaloseTrehaloseME532048--1.3-
Retinoic acidRetinoic acidME532002--13.020003-
AllothreonineAllothreonineME532005--1.3150003-
DL-HomoserineHomoserineME531980--1.3150003-
L-ThreonineThreonineME531937--1.3150003-
Myristic acidMyristic acidME531944--13.173002-
L-OrnithineOrnithineME532050--1.319-
CitrullineCitrullineME532006--1.3190001-
?-Linolenic AcidOctadecatrienoic acidME531934--13.231001-
?-D-GlucoseGlucoseME531985--1.332-
cis-9-palmitoleic acidPalmitoleic acidME531989--13.328999-
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-Docosahex...DHAME532022--13.384002-
D-(+)-GALACTURONIC ACIDGalacturonic acidME531999--1.34-
D-Glucuronic acidGlucuronic acidME531997--1.34-
Linoleic acidLinoleic acidME531964--13.445002-
D-MannitolMannitolME531942--1.351-
D-SorbitolSorbitolME532011--1.351-
DulcitolGalactitolME531924--1.351-
D-Fructose 6-phosphateFructose 6-phosphateME531966--1.3529999-
?-D-Galactose 1-phosphateGalactose 1-phosphateME532012--1.3529999-
?-D-Glucose 1-phosphateGlucose 1-phosphateME531972--1.3529999-
D-Glucose 6-phosphateGlucose 6-phosphateME532001--1.3529999-
D-Mannose 6-phosphateMannose 6-phosphateME531960--1.3529999-
Gluconic acidGluconic acidME531932--1.353-
Galactaric acidGalactaric acidME531925--1.356-
Dihydroxyacetone phosphateDihydroxyacetone phosphateME531961--1.3599999-
Palmitic acidPalmitic acidME531956--13.606998-
SarcosineSarcosineME531918--1.367-
?-AlanineAlanineME531993--1.368-
Glycerol 2-phosphatesn-Glycero-2-phosphateME532009--1.3689997-
Glyceryl phosphatesn-Glycero-3-phosphateME531974--1.3689997-
Elaidic AcidElaidic acidME531987--13.690998-
PhosphocreatinePhosphocreatineME531928--1.389-
AllantoinAllantoinME532003--1.3929998-
Stearic acidStearic acidME532020--13.988999-
Urocanic acidUrocanic acidME532000--1.413-
meso-Tartaric acidMeso-tartaric acidME531926--1.4540001-
tartaric acidTartaric acidME531970--1.4540001-
Glyoxylic acidGlyoxylic acidME531994--1.457-
N-Acetylneuraminic AcidN-Acetylneuraminic acidME532026--1.4570001-
a-N-AcetylglucosamineN-AcetylhexosamineME531962--1.469-
N-Acetyl-?-D-mannosamineN-Acetyl-mannosamineME531979--1.469-
Quinic acidQuinic acidME532045--1.492-
ArabinoseArabinoseME531955--1.5060003-
D-(-)-ArabinoseArabinoseME532027--1.5060003-
D-(-)-LyxoseLyxoseME531920--1.5060003-
D-RiboseRiboseME531971--1.5060003-
D-(+)-XyloseXyloseME531978--1.5060003-
GlucuronolactoneGlucuronolactoneME532044--1.519-
CytidineCytidineME531936--1.531-
D-Aspartic acidD-Aspartic acidME531950--1.545-
L-Aspartic AcidAspartic acidME531943--1.545-
phosphoenol pyruvatePhosphoenolpyruvic acidME531945--1.5760001-
Dehydroascorbic acidL-Dehydroascorbic acidME531953--1.6079999-
IsocitrateIsocitric acidME532008--1.6079999-
D-(+)-Malic acidD-Malic acidME531981--1.6189996-
Malic acidMalic acidME531939--1.6189996-
N-ALPHA-ACETYL-L-ASPARAGINEN-AcetylasparagineME532034--1.6329999-
L-Norvaline2S-Aminopentanoic acidME532015--1.6730002-
L-ValineValineME532033--1.6730002-
Malonic acidMalonic acidME532028--1.691-
N-Acetyl-DL-serineN-AcetylserineME531963--1.691-
Aceturic acidN-AcetylglycineME531933--1.699-
Uridine monophosphate (UMP)UMPME531922--1.71-
AdenineAdenineME532030--1.7339997-
Pyridoxal (Vitamin B6)PyridoxalME532025--1.743-
Orotic acidOrotic acidME531930--1.7539998-
Oxoglutaric acid2-Oxoglutaric acidME531946--1.7859998-
Adenosine5'-monophosphateAMPME531959--1.7999997-
UracilUracilME532032--1.8559995-
L-MethionineMethionineME531984--1.8570002-
Nicotinamide adenine dinucleotide (NAD)NADME531986--1.861-
N-acetylaspartateN-Acetylaspartic acidME532023--1.8700004-
Citric acidCitric acidME531947--1.8859998-
Inosine 5'-monophosphate (IMP)IMPME531995--1.919-
Deoxyuridine monophosphate (dUMP)dUMPME532042--1.933-
MethylglyoxalPyruvaldehydeME532046--1.936-
Uric acidUric acidME531931--2.004-
Pyroglutamic acidPyroglutamic acidME532031--2.114-
HypoxanthineHypoxanthineME531927--2.1690001-
Fumaric acidFumaric acidME532019--2.1790004-
Maleic acidMaleic acidME531967--2.1790004-
L-TyrosineTyrosineME532021--2.2229998-
UridineUridineME532013--2.2700002-
N-Acetyl-L-glutamic acidN-Acetyl-mannosamineME531941--2.274-
trans-Aconitatetrans-Aconitic acidME531990--2.292-
Succinic acidSuccinic acidME531948--2.326-
XanthineXanthineME531973--2.3800006-
Citramalic acidCitramalic acidME531991--2.4090002-
N-Acetyl-L-alanineN-AcetylalanineME531988--2.6139998-
L-IsoleucineIsoleucineME531940--2.657-
L-LeucineLeucineME532016--2.657-
L-NorleucineNorleucineME531975--2.657-
3-hydroxy-3-methyl-Glutaric acid3-Hydroxymethylglutaric acidME531983--2.78-
InosineInosineME531916--2.9830005-
GuanosineGuanosineME532037--3.0289996-
2-hydroxy-butanoic acid2-Hydroxybutyric acidME532014--3.1549997-
DL-a-Hydroxybutyric acid2R-Hydroxybutyric acidME531958--3.1549997-
4-Pyridoxic acid4-Pyridoxic acidME532041--3.268-
Itaconic acidItaconic acidME531957--3.2890005-
XanthosineXanthosineME531977--3.539-
L-PhenylalaninePhenylalanineME531982--3.813-
Glutamyl-TyrosineGlu-TyrME532047--3.893-
Ethylmalonic acidEthylmalonic acidME531919--3.9659998-
ThymidineThymidineME531929--3.9710004-
Pantothenic AcidPantothenic acidME531952--4.354-
D-TryptophanD-TryptophanME532007--4.61-
L-TryptophanTryptophanME531935--4.61-
2-Methylglutaric acid2-Methylglutaric acidME532029--4.6969995-
3-Methylglutaric acidMethylglutaric acidME532024--4.6969995-
Adipic acidAdipic acidME531917--4.6969995-
Phenyl acetatePhenyl acetateME532049--4.87-
4-Hydroxyphenyllactic acid4-Hydroxyphenyllactic acidME531938--4.8720007-
Acetyl-L-tyrosine-ME532036--5.041-
2,5-DihydroxybenzaldehydeGentisate aldehydeME532039--5.407-
Hippuric acidHippuric acidME531921--5.6160007-
3-Hydroxybenzaldehyde3-HydroxybenzaldehydeME532010--5.944-
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME531992--5.944-
Pimelic acidPimelic acidME531968--5.986-
3-(2-Hydroxyphenyl)propionic acid3-(2-Hydroxyphenyl)propanoic acidME532040--6.913-
Suberic acidSuberic acidME531969--7.18-
Methyl N-(a-methylbutyryl)glycineAzelaic acidME531949--8.199999-


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