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Analysis: Other POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
UreaUreaME3896681176--61.04
EthanolamineEthanolamineME389669700--62.06
GlycineGlycineME389670750--76.04
Trimethylamine N-oxideTrimethylamine N-oxideME3896711145--76.076
PutrescinePutrescineME3896721045--89.107
AlanineAlanineME389673602--90.055
beta-Alaninebeta-AlanineME389674239--90.055
SarcosineSarcosineME3896751088--90.055
GlycerolGlycerolME389676753--93.055
1-Aminocyclopropanecarboxylic acid Homoserine lact...-ME389677---102.055
N-MethylalanineN-MethylalanineME3896785288725--104.07
3-Aminobutyric acid3-Aminobutyric acidME38967910932--104.071
gamma-Aminobutyric acidgamma-Aminobutyric acidME389680119--104.071
DimethylglycineDimethylglycineME389681673--104.071
Aminoisobutyric acid 2-Aminobutyric acid-ME389682---104.071
CholineCholineME389683305--104.107
SerineSerineME389684617--106.05
DiethanolamineDiethanolamineME3896858113--106.087
HypotaurineHypotaurineME389686107812--110.027
HistamineHistamineME389687774--112.087
UracilUracilME3896881174--113.035
1-Pyrroline-5-carboxylic acid1-Pyrroline-5-carboxylic acidME389689440162--114.055
CreatinineCreatinineME389690588--114.067
ProlineProlineME389691614--116.071
Guanidoacetic acidGuanidoacetic acidME389692763--118.061
BetaineBetaineME389693247--118.087
ValineValineME3896941182--118.087
ThreonineThreonineME3896956288--120.066
AnserineAnserineME389696112072--121.069
Cysteine-S-sulfateCysteine-S-sulfateME389697594--122.028
NiacinamideNiacinamideME389698936--123.056
Nicotinic acidNicotinic acidME389699938--124.04
TaurineTaurineME3897001123--126.022
Imidazoleacetic acidImidazoleacetic acidME38970196215--127.051
Pipecolic acidPipecolic acidME389702439227--130.087
HydroxyprolineHydroxyprolineME3897035810--132.066
3-Guanidinopropanoic acid3-Guanidinopropanoic acidME38970467701--132.077
CreatineCreatineME389705586--132.077
LeucineLeucineME389706857--132.102
IsoleucineIsoleucineME389707791--132.102
AsparagineAsparagineME389708236--133.061
Gly-GlyGly-GlyME38970911163--133.061
OrnithineOrnithineME389710389--133.097
Aspartic acidAspartic acidME389711424--134.045
AdenineAdenineME389712190--136.062
HypoxanthineHypoxanthineME389713790--137.046
1-Methyl nicotinamide1-Methyl nicotinamideME389714457--137.072
Methylimidazoleacetic acidMethylimidazoleacetic acidME38971575810--141.067
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME389716500--146.093
3-Dehydroxycarnitine3-DehydroxycarnitineME389717134--146.118
SpermidineSpermidineME3897181102--146.166
GlutamineGlutamineME389719738--147.077
LysineLysineME389720866--147.113
Glutamic acidGlutamic acidME389721611--148.061
Isoglutamic acidIsoglutamic acidME38972273064--148.061
MethionineMethionineME389723876--150.059
XanthineXanthineME3897241188--153.042
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME389725440810--153.066
N-AcetylhistamineN-AcetylhistamineME38972669602--154.098
HistidineHistidineME389727773--156.077
Imidazolelactic acidImidazolelactic acidME389728793--157.062
Daminozide Ala-Ala-ME389729---161.092
N(6)-MethyllysineN(6)-MethyllysineME389730164795--161.129
O-Acetyl-homoserine alpha-Aminoadipic acid-ME389731---162.077
CarnitineCarnitineME38973285--162.113
5-Hydroxylysine5-HydroxylysineME3897333032849--163.107
Methionine sulfoxideMethionine sulfoxideME389734158980--166.054
PhenylalaninePhenylalanineME389735994--166.087
TaurocyamineTaurocyamineME38973668340--168.045
PyridoxalPyridoxalME3897371050--168.065
Xi-Norepinephrine 6-Hydroxydopamine-ME389738---170.081
1-Methylhistidine 3-Methylhistidine3-MethylhistidineME389739---170.094
MetronidazoleMetronidazoleME3897404173--172.072
N(5)-Ethyl-glutamineN(5)-Ethyl-glutamineME389741439378--175.107
ArginineArginineME3897426322--175.12
Guanidinosuccinic acidGuanidinosuccinic acidME389743439918--176.067
CitrullineCitrullineME3897449750--176.103
SerotoninSerotoninME3897455202--177.103
Cys-GlyCys-GlyME389746439498--179.049
GluconolactoneGluconolactoneME3897477027--179.056
Galactosamine Glucosamine-ME389748---180.087
TheobromineTheobromineME3897495429--181.071
TyrosineTyrosineME3897501153--182.082
Choline phosphateCholine phosphateME3897511014--184.074
N8-AcetylspermidineN8-AcetylspermidineME389752123689--188.176
N6-AcetyllysineN6-AcetyllysineME38975392832--189.123
N(2)-AcetyllysineN(2)-AcetyllysineME38975492907--189.124
Gly-LeuGly-LeuME389755---189.124
HomocitrullineHomocitrullineME38975665072--190.119
Gly-AspGly-AspME38975797363--191.066
2,6-Diaminopimelic acid2,6-Diaminopimelic acidME389758439283--191.103
Glucosaminic acidGlucosaminic acidME38975973563--196.082
N-AcetylhistidineN-AcetylhistidineME38976075619--198.089
DimethylarginineDimethylarginineME389761123831--203.15
Symmetric dimethyl-arginineSymmetric dimethylarginineME389762169148--203.151
SpermineSpermineME3897631103--203.224
CAR 2:0CAR 2:0ME389764439756--204.123
TryptophanTryptophanME3897651148--205.098
KynurenineKynurenineME389766846--209.1
N-Acetyl-beta-glucosaminylamineN-Acetyl-beta-glucosaminylamineME389767439454--221.1
N-Acetyl-D-galactosamine N-Acetyl-mannosamine N-Ac...-ME389768---222.1
CystathionineCystathionineME389769834--223.1
CarnosineCarnosineME389770439224--227.1
DeoxycytidineDeoxycytidineME38977113711--228.1
ErgothioneineErgothioneineME3897723037043--230.1
CAR 4:0CAR 4:0ME389773439829--232.2
Ser-GluSer-GluME389774---235.093
Thr-AspThr-AspME3897753280446--235.094
CystineCystineME389776595--241
HomocarnosineHomocarnosineME38977710243361--241.1
5-Methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME389778440055--242.1
CytidineCytidineME3897796175--244.1
UridineUridineME3897806029--245.1
CAR 4:0;3MeCAR 4:0;3MeME3897816426851--246.2
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME3897821053--249.1
gamma-Glutamylcysteinegamma-GlutamylcysteineME389783123938--251.1
DyphyllineDyphyllineME3897843182--255.108
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME389785439285--258.111
ThiamineThiamineME3897861130--265.112
AdenosineAdenosineME38978760961--268.105
InosineInosineME3897886021--269.089
Glu-GluGlu-GluME389789439500--277.105
SaccharopineSaccharopineME389790160556--277.14
1-Methyladenosine1-MethyladenosineME38979127476--282.12
GuanosineGuanosineME3897926802--284.1
Ophthalmic acidOphthalmic acidME3897937018721--290.136
Argininosuccinic acidArgininosuccinic acidME38979416950--291.131
5'-Methylthioadenosine5'-MethylthioadenosineME389795439176--298.098
Oxidized glutathioneOxidized glutathioneME38979665359--307.083
GlutathioneGlutathioneME389797124886--308.091
S-MethylglutathioneS-MethylglutathioneME389798115260--322.1
Nicotinamide ribotideNicotinamide ribotideME38979914180--335.1
S-LactoylglutathioneS-LactoylglutathioneME389800440018--380.1
S-AdenosylhomocysteineS-AdenosylhomocysteineME389801439155--385.1
S-AdenosylmethionineS-AdenosylmethionineME38980234755--399.1
Cysteine-glutathione disulfideS-Glutathionyl-cysteineME38980310455148--427.1
5-Methyltetrahydrofolic acid5-Methyl-THFME389804444412--460.2


Analysis: Other NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Pyruvic acidPyruvic acidME3898051060--87.009
Isobutyric acid Butyric acid-ME3898066590264--87.045
Lactic acidLactic acidME389807612--89.025
2-Hydroxyisobutyric acid2-Hydroxyisobutyric acidME38980811671--103.04
3-Hydroxybutyric acid3-Hydroxybutyric acidME389809441--103.04
2-Hydroxybutyric acid2-Hydroxybutyric acidME389810440864--103.04
Fumaric acidFumaric acidME389811444972--115.004
Caproic acidCaproic acidME3898128892--115.076
N-AcetylglycineN-AcetylglycineME38981310972--116.036
Succinic acidSuccinic acidME3898141110--117.019
2-Hydroxyvaleric acid2-Hydroxyvaleric acidME38981598009--117.056
2-Hydroxyethanesulfonate2-HydroxyethanesulfonateME3898167866--124.992
Pyroglutamic acidPyroglutamic acidME3898177405--128.035
N-Acetyl-beta-alanineN-Acetyl-beta-alanineME38981876406--130.051
N-AcetylalanineN-AcetylalanineME38981988064--130.052
Glutaric acidGlutaric acidME389820743--131.035
Malic acidMalic acidME389821525--133.014
Threonic acidThreonic acidME3898225460407--135.03
PhosphoethanolaminePhosphoethanolamineME3898231015--140.012
Caprylic acidCaprylic acidME389824379--143.109
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME38982518189--144.067
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME38982643--147.03
Tartaric acidTartaric acidME389827444305--149.009
Hydrocinnamic acidHydrocinnamic acidME389828107--149.06
3-Sulfino-alanine3-Sulfino-alanineME3898291549098--152.002
Pelargonic acidPelargonic acidME3898308158--157.123
3-Hydroxymethylglutaric acid3-Hydroxymethylglutaric acidME3898311662--161.046
N-AcetylcysteineN-AcetylcysteineME38983212035--162.023
Phthalic acidPhthalic acidME3898331017--165.019
Terephthalic acidTerephthalic acidME3898347489--165.019
Quinolinic acidQuinolinic acidME3898351066--166.014
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME3898361005--166.975
Uric acidUric acidME3898371175--167.021
Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME389838729--168.991
Dihydroxyacetone phosphateDihydroxyacetone phosphateME389839668--168.991
sn-Glycero-3-phosphatesn-Glycero-3-phosphateME389840439162--171.006
Capric acidCapric acidME3898412969--171.138
Isovalerylalanine N-Acetylleucine-ME389842---172.099
cis-Aconitic acidcis-Aconitic acidME389843643757--173.008
Formiminoglutamic acidFormiminoglutamic acidME389844439233--173.057
N-AcetylasparagineN-AcetylasparagineME38984599715--173.057
N-Acetylaspartic acidN-Acetylaspartic acidME38984665065--174.041
Vitamin CVitamin CME38984754670067--175.025
Allantoic acidAllantoic acidME389848203--175.047
PyrophosphatePyrophosphateME3898491023--176.935
Hippuric acidHippuric acidME389850464--178.05
Homovanillic acidHomovanillic acidME3898511738--181.051
4-Pyridoxic acid4-Pyridoxic acidME3898526723--182.046
3-Phosphoglyceric acid3-Phosphoglyceric acidME389853439183--184.986
N-AcetylglutamineN-AcetylglutamineME38985425561--187.073
N-Acetylglutamic acidN-Acetylglutamic acidME38985570914--188.057
Citric acidCitric acidME389856311--191.02
Quinic acidQuinic acidME3898576508--191.056
PhenylacetylglycinePhenylacetylglycineME38985868144--192.066
Galacturonic acidGalacturonic acidME389859439215--193.035
Glucuronic acidGlucuronic acidME38986094715--193.035
Gulonic acidGulonic acidME3898616857417--195.05
Gluconic acidGluconic acidME38986210690--195.051
Erythrose 4-phosphateErythrose 4-phosphateME389863122357--199
Lauric acidLauric acidME3898643893--199.171
Glucaric acidGlucaric acidME38986533037--209.03
PhosphocreatinePhosphocreatineME3898669548602--210.029
o-Succinylhomoserineo-SuccinylhomoserineME389867439406--218.068
Pantothenic acidPantothenic acidME3898686613--218.103
Myristoleic acidMyristoleic acidME3898695281119--225.186
Ribulose 5-phosphateRibulose 5-phosphateME389870439184--229.012
Ribose 5-phosphateRibose 5-phosphateME389871439167--229.012
Xylulose 5-phosphateXylulose 5-phosphateME389872439190--229.012
Glucose 6-phosphateGlucose 6-phosphateME3898735958--259.023
Fructose 6-phosphateFructose 6-phosphateME389874603--259.023
Glucose 1-phosphateGlucose 1-phosphateME38987565533--259.023
SulfotyrosineSulfotyrosineME389876514186--260.024
2,3-Diphosphoglyceric acid2,3-Diphosphoglyceric acidME389877186004--264.952
6-Phosphogluconic acid6-Phosphogluconic acidME38987891493--275.018
RheinRheinME38987910168--283.022
XanthosineXanthosineME38988064959--283.069
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME389881165007--289.033
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME389882440996--300.049
N-Acetyl-D-glucosamine 1-phosphateN-Acetyl-D-glucosamine 1-phosphateME389883440272--300.049
dCMPdCMPME38988413945--306.05
N-Acetyl-alpha-neuraminic acidN-Acetylneuraminic acidME389885439197--308.099
Ribulose 1,5-bisphosphateRibulose 1,5-bisphosphateME389886123658--308.978
CMPCMPME3898876131--322.045
UMPUMPME3898886030--323.029
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME389889440001--324.095
3',5' cyclic AMP3',5' cyclic AMPME3898906076--328.043
Myo-inositol hexakisphosphateMyo-inositol hexakisphosphateME389891890--328.923
dAMPdAMPME38989212599--330.063
dIMPdIMPME38989391531--331.046
AICA ribonucleotideAICARME38989465110--337.056
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME389895172313--338.989
AMPAMPME3898966083--346.056
3'-AMP3'-AMPME38989741211--346.056
IMPIMPME3898988582--347.04
GMPGMPME3898996804--362.051
XMPXMPME38990073323--363.035
Digalacturonic acidDigalacturonic acidME389901439694--369.069
NADPHNADPHME3899025884--371.539
Coenzyme ACoenzyme AME38990387642--382.551
dCDPdCDPME389904150855--386.017
Phosphoribosyl pyrophosphatePhosphoribosyl pyrophosphateME3899057339--388.946
FADFADME389906643975--391.571
CDPCDPME3899076132--402.012
UDPUDPME3899086031--402.995
Acetyl-CoAAcetyl-CoAME389909444493--403.556
Propionyl-CoAPropionyl-CoAME38991092753--410.564
Isobutyryl-CoAIsobutyryl-CoAME3899113036931--417.572
Trehalose 6-phosphateTrehalose 6-phosphateME389912122336--421.074
Thiamine diphosphateThiamine diphosphateME3899131132--423.03
3-Methylbut-2-enoyl-CoA3-Methylbut-2-enoyl-CoAME3899149549326--423.57
ADPADPME3899156022--426.022
Succinyl-CoA Methylmalonyl-CoA-ME389916---432.559
GDPGDPME3899178977--442.018
Octanoyl-CoAOctanoyl-CoAME389918445344--445.601
FMNFMNME389919643976--455.098
Aspartyl adenylateAdenylsuccinic acidME389920447145--462.068
dCTPdCTPME38992165091--465.984
CTPCTPME3899226176--481.978
UTPUTPME3899236133--482.962
Cytidine 5'-diphosphocholineCDP-cholineME38992413804--487.101
ATPATPME3899255957--505.989
GTPGTPME3899266830--521.984
ADP-riboseADP-riboseME389927445794--558.065
dTDP-glucosedTDP-glucoseME389928443210--563.07
UDP-glucose UDP-galactose-ME389929---565.048
UDP-glucuronic acidUDP-glucuronic acidME38993017473--579.023
ADP-glucose GDP-L-fucose-ME389931---588.076
GDP-glucose GDP-mannose-ME389932---604.071
GDP-D-galactoseGDP-D-galactoseME389933---606.075
NAD+NAD+ME3899345893--662.102
NADHNADHME389935439153--664.119
3'-Dephospho-CoA3'-Dephospho-CoAME389936444485--686.143
NADP+NADP+ME3899375886--742.07


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
Estradiol-17alphaEstradiol-17alphaME38993868570--273.192
AndrostenedioneAndrostenedioneME3899396128--287.206
TestosteroneTestosteroneME3899406013--289.211
Palmitoyl-EAPalmitoyl-EAME3899414671--300.293
SphingosineSphingosineME3899425280335--300.294
SphinganineSphinganineME38994391486--302.309
CAR 10:0CAR 10:0ME389944---316.3
5alpha-Pregnane-3,20-dione5alpha-Pregnane-3,20-dioneME389945---317.3
Stearoyl-EAStearoyl-EAME38994627902--328.3
17alpha-Hydroxyprogesterone17alpha-HydroxyprogesteroneME38994762386166--331.2
11-Deoxycorticosterone11-DeoxycorticosteroneME389948440698--331.2
Testosterone acetateTestosterone acetateME38994992145--331.2
PGB2PGB2ME3899505280881--335.2
CAR 12:1CAR 12:1ME389951---342.3
CAR 12:0CAR 12:0ME389952---344.3
11-Deoxycortisol Corticosterone 21-Deoxycortisol-ME389953---347.2
CAR 14:3CAR 14:3ME389954---366.3
CholesterolCholesterolME3899555997--370.4
PGE1 PGD1PGE1ME389956---372.3
CAR 14:0CAR 14:0ME389957---372.3
FMNFMNME389958493570--377.1
MG 20:4MG 20:4ME3899595282280--379.3
5alpha-Cholestanone5alpha-CholestanoneME38996092128--387.4
CAR 16:2CAR 16:2ME389961---396.3
SitosterolSitosterolME389962222284--397.4
CAR 16:1CAR 16:1ME389963---398.3
CAR 16:0CAR 16:0ME38996411953816--400.3
Cycloartenol Lanosterol-ME389965---409.4
CAR 17:1CAR 17:1ME389966---412.3
CAR 18:2CAR 18:2ME389967---424.3
CAR 18:1CAR 18:1ME389968---426.4
alpha-Tocopherolalpha-TocopherolME38996914985--431.4
LPC 12:0LPC 12:0ME389970---440.3
CAR 20:1CAR 20:1ME389971---454.4
CAR 20:0CAR 20:0ME389972---456.4
CAR 22:0CAR 22:0ME389973---484.4
SM 18:1;O2/16:0SM 18:1;O2/16:0ME3899745283590--703.6


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
Lauric acidLauric acidME389975---199.172
Tetradecatrienoic acidTetradecatrienoic acidME389976---221.159
Myristic acidMyristic acidME38997711005--227.205
Pentadecanoic acidPentadecylic acidME38997813849--241.22
Pentadecylic acidPentadecylic acidME389979---241.2
Hexadecatrienoic acidHexadecatrienoic acidME389980---249.2
Palmitoleic acidPalmitoleic acidME389981445638--253.2
Palmitic acidPalmitic acidME389982985--255.2
Heptadecatrienoic acidHeptadecatrienoic acidME389983---263.2
Heptadecenoic acidHeptadecenoic acidME389984---267.2
Octadecatrienoic acidOctadecatrienoic acidME3899855280934--277.2
Linoleic acidLinoleic acidME3899865280450--279.2
Oleic acidOleic acidME389987445639--281.3
Stearic acidStearic acidME3899885281--283.3
Arachidonic acidArachidonic acidME389989444899--303.2
Eicosatrienoic acidEicosatrienoic acidME389990---305.3
11Z,14Z-Eicosadienoic acid11Z,14Z-Eicosadienoic acidME3899916439848--307.3
cis-Gondoic acidcis-Gondoic acidME3899925282768--309.3
Arachidic acidArachidic acidME38999310467--311.3
Docosatetraenoic acidDocosatetraenoic acidME389994---331.3
Docosatrienoic acidDocosatrienoic acidME389995---333.3
cis-Erucic acidcis-Erucic acidME3899965281116--337.3
Behenic acidBehenic acidME3899978215--339.3
Tetracosapentaenoic acidTetracosapentaenoic acidME389998---357.3
Tetracosatetraenoic acidTetracosatetraenoic acidME389999---359.3
Nervonic acidNervonic acidME3900005281120--365.3
Dehydroepiandrosterone sulfateDehydroepiandrosterone sulfateME39000112594--367.2
Lignoceric acidLignoceric acidME390002---367.4
LPA 14:0LPA 14:0ME390003---381.2
Hyenic acidHyenic acidME390004---381.4
Cholic acidCholic acidME390005221493--407.3
Glycolithocholic acidGlycolithocholic acidME390006115245--432.3
Estrone 3-glucuronideEstrone 3-glucuronideME390007115255--445.2
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME39000812310288--448.3
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME39000912544--448.3
Glycodeoxycholic acidGlycodeoxycholic acidME3900103035026--448.3
Glycocholic acidGlycocholic acidME39001110140--464.3
Cholesterol sulfateCholesterol sulfateME39001265076--465.3
Taurolithocholic acidTaurolithocholic acidME390013439763--482.3
Asiatic acidAsiatic acidME390014119034--487.3
Tauroursodeoxycholic acidTauroursodeoxycholic acidME39001512443252--498.3
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME390016387316--498.3
Taurodeoxycholic acidTaurodeoxycholic acidME39001792042745--498.3
Taurocholic acidTaurocholic acidME39001846783527--514.3


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