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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-Oxoglutaramate2-Keto-glutaramic acidME742463--0.763146.045
2S-5S-Methionine sulfoximine(2S,5S)-Methionine sulfoximineME742487--1.829181.061
4-Acetamidobutanoate4-Acetamidobutanoic acidME742480--0.710146.081
4-Pyridoxate4-Pyridoxic acidME742460--0.706184.059
5-6-DihydrothymineDihydrothymineME742458--0.696129.066
5-6-DihydrouracilDihydrouracilME742484--0.710115.051
5-Guanidino-2-oxopentanoate2-OxoarginineME742477--0.705174.087
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME742469--0.691276.119
5-OxoprolinePyroglutamic acidME742465--0.695130.050
AC(10:0)CAR 10:0ME742511--1.947316.249
AC(10:1)CAR 10:1ME742512--1.918314.233
AC(12:0)CAR 12:0ME742513--2.017344.280
AC(12:1)CAR 12:1ME742514--1.985342.265
AC(14:0)CAR 14:0ME742515--2.086372.310
AC(14:1)CAR 14:1ME742516--2.047370.296
AC(16:0)CAR 16:0ME742517--2.190400.341
AC(16:1)CAR 16:1ME742518--2.080398.328
AC(18:0)CAR 18:0ME742519--2.414428.374
AC(18:1)CAR 18:1ME742520--2.230426.359
AC(18:2)CAR 18:2ME742521--2.140424.342
AC(2:0)CAR 2:0ME742500--0.713204.123
AC(20:4)CAR 20:4ME742522--2.149448.342
AC(3:0)CAR 3:0ME742501--0.710218.138
AC(4:0)CAR 4:0ME742502--0.710232.154
AC(4-DC)-ME742504--0.708262.129
AC(4-OH)CAR 4:0;OHME742503--1.801248.148
AC(5:0)CAR 5:0ME742505--1.804246.170
AC(5:1)CAR 5:1ME742506--1.792244.155
AC(5-OH)CAR 5:0;OHME742507--0.709262.164
AC(6:0)CAR 6:0ME742508--1.832260.186
AC(8:0)CAR 8:0ME742509--1.885288.217
AC(8:1)CAR 8:1ME742510--1.863286.202
AcetylcholineAcetylcholineME742498--0.700146.117
AdenosineAdenosineME742447--0.710268.104
AllantoateAllantoic acidME742457--0.641177.061
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME742476--0.715260.053
AMPAMPME742446--0.714348.070
Anthranilate2-Aminobenzoic acidME742490--0.698138.054
BilirubinBilirubinME742525--1.929585.272
BiliverdinBiliverdinME742524--2.050583.256
CDP-cholineCDP-cholineME742496--2.584488.109
CholineCholineME742497--0.682104.107
CreatineCreatineME742478--0.693132.077
CreatinineCreatinineME742479--0.690114.066
CytidineCytidineME742451--0.706244.093
DimethylglycineDimethylglycineME742471--0.700104.071
EctoineEctoineME742495--0.709143.082
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME742468--0.708233.114
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME742466--0.640313.035
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME742467--0.701219.098
GlutathioneGlutathioneME742464--0.745308.088
GMPGMPME742448--0.705364.064
g-Oxalo-crotonate4-Oxalocrotonic acidME742492--0.713159.028
GuanidinoacetateGuanidoacetic acidME742482--0.685118.061
GuanineGuanineME742450--0.708152.055
GuanosineGuanosineME742449--0.707284.099
HypoxanthineHypoxanthineME742455--0.709137.046
IDPIDPME742452--0.706429.024
IMPIMPME742453--0.700349.059
InosineInosineME742454--0.707269.088
KynurenineKynurenineME742489--0.882209.092
L-AdrenalineEpinephrineME742493--0.698184.095
L-alanineAlanineME742433--0.68490.055
L-arginineArginineME742434--0.674175.119
L-asparagineAsparagineME742435--0.698133.061
L-CarnitineCarnitineME742499--0.684162.113
L-CitrullineCitrullineME742473--0.683176.103
L-glutamateGlutamic acidME742436--0.693148.061
L-glutamineGlutamineME742437--0.680147.076
L-HomocysteineHomocysteineME742470--0.708136.043
L-leucine/isoluecine-ME742438--0.712132.102
L-lysineLysineME742439--0.617147.113
L-methionineMethionineME742440--0.709150.058
L-Methionine S-oxideMethionine sulfoxideME742488--0.912166.053
L-phenylalaninePhenylalanineME742441--1.265166.086
L-prolineProlineME742442--0.700116.071
L-tryptophanTryptophanME742443--1.781205.097
L-tyrosineTyrosineME742444--0.711182.081
L-valineValineME742445--0.706118.086
MaltotrioseMaltotrioseME742462--2.190505.180
N-Acetyl-L-ornithineN-AcetylornithineME742481--0.706175.107
NicotinamideNiacinamideME742461--0.929123.055
OrnithineOrnithineME742472--0.617133.097
PantetheinePantetheineME742485--1.874279.134
Picolinic acidPicolinic acidME742491--0.608124.040
PyridoxalPyridoxalME742459--0.690168.065
SerotoninSerotoninME742494--0.937177.102
SpermidineSpermidineME742474--0.638146.165
SpermineSpermineME742475--0.639203.223
SphingosineSphingosineME742523--1.991300.290
TaurineTaurineME742486--0.711126.022
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME742483--0.714132.066
XanthineXanthineME742456--0.708153.041


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
10-FormyltetrahydrofolateN10-Formyl-THFME742577--0.702472.166
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME742554--0.741264.953
2',3'-Cyclic CMP2',3' cyclic CMPME742544--0.705304.039
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME742555--0.586184.986
2-Aminomuconate2-Aminomuconic acidME742603--0.688156.028
2-Hydroxyglutarate2-Hydroxyglutaric acidME742569--0.620147.030
2-Oxoglutarate2-Oxoglutaric acidME742564--0.607145.014
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME742605--0.681159.030
3-Methyldioxyindole3-MethyldioxyindoleME742595--1.854162.056
3-Phospho-D-glyceroyl phosphate3-Phospho-D-glyceroyl dihydrogen phosphateME742632--0.741264.953
3-Sulfino-L-alanine3-Sulfino-alanineME742590--0.631152.002
3-Sulfocatechol3-SulfocatecholME742592--0.702188.986
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME742594--1.993190.051
5-Hydroxyisourate5-Hydroxyisouric acidME742542--0.624183.016
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME742575--0.644253.049
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME742600--0.624204.033
6-Phospho-D-gluconate6-Phosphogluconic acidME742570--0.692275.013
AdenineAdenineME742535--0.705134.047
ArgininosuccinateArgininosuccinic acidME742578--0.627289.116
AscorbateVitamin CME742573--0.657175.025
ATPATPME742533--0.750505.980
CarnosineCarnosineME742584--0.704225.098
CitrateCitric acidME742563--0.608191.020
CTPCTPME742536--0.755481.983
Cys-GlyCys-GlyME742572--0.645177.033
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME742588--1.941298.073
dAMPdAMPME742534--0.702330.057
D-Arabitol/Xylitol/Ribitol-ME742562--0.690151.061
dCMPdCMPME742537--0.703306.055
DehydroascorbateL-Dehydroascorbic acidME742574--0.606173.009
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME742552--0.677338.993
D-GlucoseGlucoseME742550--0.682179.056
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME742553--0.654168.990
D-Hexose-phosphate-ME742551--0.618259.023
D-RhamnoseRhamnoseME742561--0.700163.061
FA(10:0)Capric acidME742615--2.272171.139
FA(12:0)Lauric acidME742616--2.466199.170
FA(14:0)Myristic acidME742617--2.732227.202
FA(14:1)Tetradecenoic acidME742620--2.513225.186
FA(16:0)Palmitic acidME742618--3.134255.233
FA(16:1)Hexadecenoic acidME742621--2.785253.217
FA(18:0)Stearic acidME742619--3.850283.265
FA(18:1)Octadecenoic acidME742622--3.179281.249
FA(18:2)Octadecadienoic acidME742623--2.862279.233
FA(18:3)Octadecatrienoic acidME742624--2.620277.218
FA(20:3)Eicosatrienoic acidME742628--2.916305.249
FA(20:4)Arachidonic acidME742625--2.730303.233
FA(20:5)Eicosapentaenoic acidME742626--2.572301.218
FA(22:5)Docosapentaenoic acidME742629--2.757329.249
FA(22:6)DHAME742627--2.630327.233
FA(4:0)Butyric acidME742609--0.71587.045
FA(5:0)Valeric acidME742610--0.707101.061
FA(6:0)Caproic acidME742611--1.826115.076
FA(7:0)Heptylic acidME742612--1.890129.092
FA(8:0)Caprylic acidME742613--1.953143.108
FA(9:0)Pelargonic acidME742614--2.180157.123
FumarateFumaric acidME742566--0.627115.004
Glycerol 3-phosphatesn-Glycero-3-phosphateME742606--0.633171.006
glycineGlycineME742528--0.69074.025
GlycolateGlycolic acidME742582--0.72975.009
HomocarnosineHomocarnosineME742583--2.114239.115
Hydroxyindole-acetylglycineHydroxyindoleacetylglycineME742604--1.798247.072
IndoleIndoleME742596--1.773116.051
Indole-3-acetateIndoleacetic acidME742597--1.779174.058
IndolepyruvateIndolepyruvateME742598--1.774202.051
IndoxylIndoxylME742599--1.796132.045
LactateLactic acidME742557--0.66989.024
L-aspartateAspartic acidME742526--0.634132.030
L-CysteateCysteic acidME742593--0.728167.997
L-cysteineCysteineME742527--0.639120.013
L-cystineCystineME742532--0.659239.016
L-histidineHistidineME742529--0.693154.062
L-serineSerineME742530--0.676104.035
L-threonineThreonineME742531--0.682118.051
MalateMalic acidME742567--0.606133.014
Maltose/Sucrose-ME742558--0.691341.109
Mannitol/Sorbitol/Glucitol/Iditol-ME742559--0.691181.072
N-AcetylneuraminateN-Acetylneuraminic acidME742579--0.633308.099
NAD+NADME742547--0.709662.098
NADHNADHME742548--0.657664.120
N-formyl kynurenineN-Formyl-L-kynurenineME742602--0.705235.070
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME742580--1.910324.094
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME742608--0.689154.026
N-Succinyl-L-glutamate 5-semialdehyde-ME742586--0.660230.065
OxaloacetateOxaloacetic acidME742568--0.613130.999
Pantetheine 4--phosphatePantetheine 4'-phosphateME742589--2.298357.083
PantothenatePantothenic acidME742587--0.701218.103
PhosphatePhosphoric acidME742549--0.63596.970
PhosphocreatinePhosphocreatineME742585--0.609210.029
PhosphoethanolaminePhosphoethanolamineME742607--0.659140.011
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME742545--1.790247.045
PyruvatePyruvic acidME742556--0.67887.009
Quinolinic acidQuinolinic acidME742601--0.682166.014
Ribose/Ribulose/Arabinose/Xylose/Xylulose-ME742560--0.679149.045
(S)(+)-AllantoinAllantoinME742543--0.652157.038
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME742571--0.626425.081
Sphinganine 1-phosphateSphinganine 1-phosphateME742631--3.850380.256
Sphingosine 1-phosphateSphingosine 1-phosphateME742630--3.847378.242
SuccinateSuccinic acidME742565--0.633117.020
TetrahydrofolateTHFME742576--1.814444.160
ThiocysteineThiocysteineME742591--0.645151.984
ThymidineThymidineME742538--0.691241.082
UDPUDPME742539--0.775403.000
UDP-glucoseUDP-glucoseME742546--0.743565.053
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME742581--0.692606.074
UracilUracilME742540--0.662111.020
UrateUric acidME742541--0.678167.021


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
FA(14:0)Myristic acidME742638--2.096227.202
FA(16:0)Palmitic acidME742639--2.367255.233
FA(17:0)Margaric acidME742637--2.870269.249
FA(18:0)Stearic acidME742636--2.602283.264
FA(18:1)Octadecenoic acidME742633--2.426281.249
FA(18:2)Octadecadienoic acidME742634--2.267279.233
FA(20:0)Arachidic acidME742635--3.098311.296


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
AcCa(2:0)CAR 2:0ME742640--0.270204.123
Cer(d16:0_16:0)Cer 16:0;O2/16:0ME742642--3.203512.504
Cer(d16:0_18:0)Cer 16:0;O2/18:0ME742641--3.302540.535
DAP(O-16:0_O-4:0)-ME742643--2.838447.347
DG(7:0_11:0)DG 7:0_11:0*ME742644--1.255395.277
DG(O-15:1_19:1)-ME742646--3.342579.535
DG(O-16:0)DG O-16:0ME742647--1.809331.284
DG(O-18:0)DG O-18:0ME742645--1.910359.316
LPC(16:0)LPC 16:0ME742652--1.380496.340
LPC(18:0)LPC 18:0ME742650--1.680524.371
LPC(18:1)LPC 18:1ME742651--1.461522.355
LPC(18:2)LPC 18:2ME742649--1.256520.340
LPC(20:3)LPC 20:3ME742648--0.989546.355
MG(16:0)MG 16:0ME742653--1.801331.284
MG(18:2)MG 18:2ME742654--1.644355.284
PC(32:0)PC 32:0ME742655--3.057734.569
PC(32:1)PC 32:1ME742659--2.947732.554
PC(34:2)PC 34:2ME742661--2.667758.569
PC(36:2)PC 36:2ME742660--2.796786.601
PC(36:3)PC 36:3ME742657--3.006784.585
PC(36:4)PC 36:4ME742658--2.952782.569
PC(38:4)PC 38:4ME742662--2.782810.601
PC(38:6)PC 38:6ME742656--2.655806.569
PC(P-18:0)PC P-18:0ME742663--1.455522.355
SM(d36:1)SM 36:1;O2ME742664--3.029731.606
TG(14:0_16:0_16:0)TG 14:0_16:0_16:0ME742667--3.648796.739
TG(15:0_16:0_16:0)TG 15:0_16:0_16:0ME742669--3.669810.755
TG(16:0_16:0_16:0)TG 16:0/16:0/16:0ME742670--3.689824.770
TG(47:3)TG 47:3ME742668--3.629804.708
TG(O-31:5_16:0)-ME742665--3.659769.670
TG(O-32:3_27:2)-ME742666--3.804937.858


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
12(13)-DiHOME12,13-DiHOMEME742671----
12(S)-HETE12S-HETEME742672----
13-14-dihydro-15-keto Prostaglandin D2-ME742674----
13-OxoODE13-Oxo-ODEME742675----
13(S)-HODE13S-HODEME742673----
15(S)-HEPE15S-HEPEME742676----
15(S)-HETE15S-HETEME742677----
17(S)-HDHA17S-HDHAME742678----
5(S)-HETE5S-HETEME742679----
9(10)-DiHOME9,10-DiHOMEME742680----
9-OxoODE9-OxoODEME742682----
9(S)-HODE9S-HODEME742681----
a-Linolenic Acidalpha-Linolenic acidME742683----
Arachidic AcidArachidic acidME742684----
Arachidonic AcidArachidonic acidME742685----
Chenodeoxycholic acidChenodeoxycholic acidME742686----
Cholic acidCholic acidME742687----
Decanoic AcidCapric acidME742688----
Deoxycholic acidDeoxycholic acidME742689----
Dihomo-y-Linolenic Acid-ME742690----
Docosahexaenoic AcidDocosahexaenoic acidME742691----
Docosapentaenoic AcidDocosapentaenoic acidME742692----
Eicosapentaenoic AcidEicosapentaenoic acidME742693----
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME742694----
Glycocholic acidGlycocholic acidME742695----
Glycodeoxycholic acidGlycodeoxycholic acidME742696----
Glycolithocholic acidGlycolithocholic acidME742697----
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME742698----
Heptadecanoic AcidMargaric acidME742699----
Lauric AcidLauric acidME742700----
Leukotriene B4LTB4ME742701----
Linoleic AcidLinoleic acidME742702----
Myristic AcidMyristic acidME742703----
Oleic AcidOleic acidME742704----
Palmitelaidic AcidPalmitelaidic acidME742705----
Palmitic AcidPalmitic acidME742706----
Pentadecanoic AcidPentadecylic acidME742707----
Prostaglandin A2/B2-ME742708----
Prostaglandin D2PGD2ME742709----
Prostaglandin E2PGE2ME742710----
Prostaglandin F2a/11b-Prostaglandin F2a/Prostaglan...5-iPF2alpha-VIME742711----
Stearic AcidStearic acidME742712----
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME742713----
Taurocholic acidTaurocholic acidME742714----
Taurodeoxycholic acidTaurodeoxycholic acidME742715----
Taurolithocholic acidTaurolithocholic acidME742716----
Tauroursodeoxycholic acidTauroursodeoxycholic acidME742717----
Ursodeoxycholic acidUrsodeoxycholic acidME742718----


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