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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 acidME742749--0.763146.045
2S-5S-Methionine sulfoximine(2S,5S)-Methionine sulfoximineME742773--1.829181.061
4-Acetamidobutanoate4-Acetamidobutanoic acidME742766--0.710146.081
4-Pyridoxate4-Pyridoxic acidME742746--0.706184.059
5-6-DihydrothymineDihydrothymineME742744--0.696129.066
5-6-DihydrouracilDihydrouracilME742770--0.710115.051
5-Guanidino-2-oxopentanoate2-OxoarginineME742763--0.705174.087
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME742755--0.691276.119
5-OxoprolinePyroglutamic acidME742751--0.695130.050
AC(10:0)CAR 10:0ME742797--1.947316.249
AC(10:1)CAR 10:1ME742798--1.918314.233
AC(12:0)CAR 12:0ME742799--2.017344.280
AC(12:1)CAR 12:1ME742800--1.985342.265
AC(14:0)CAR 14:0ME742801--2.086372.310
AC(14:1)CAR 14:1ME742802--2.047370.296
AC(16:0)CAR 16:0ME742803--2.190400.341
AC(16:1)CAR 16:1ME742804--2.080398.328
AC(18:0)CAR 18:0ME742805--2.414428.374
AC(18:1)CAR 18:1ME742806--2.230426.359
AC(18:2)CAR 18:2ME742807--2.140424.342
AC(2:0)CAR 2:0ME742786--0.713204.123
AC(20:4)CAR 20:4ME742808--2.149448.342
AC(3:0)CAR 3:0ME742787--0.710218.138
AC(4:0)CAR 4:0ME742788--0.710232.154
AC(4-DC)-ME742790--0.708262.129
AC(4-OH)CAR 4:0;OHME742789--1.801248.148
AC(5:0)CAR 5:0ME742791--1.804246.170
AC(5:1)CAR 5:1ME742792--1.792244.155
AC(5-OH)CAR 5:0;OHME742793--0.709262.164
AC(6:0)CAR 6:0ME742794--1.832260.186
AC(8:0)CAR 8:0ME742795--1.885288.217
AC(8:1)CAR 8:1ME742796--1.863286.202
AcetylcholineAcetylcholineME742784--0.700146.117
AdenosineAdenosineME742733--0.710268.104
AllantoateAllantoic acidME742743--0.641177.061
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME742762--0.715260.053
AMPAMPME742732--0.714348.070
Anthranilate2-Aminobenzoic acidME742776--0.698138.054
BilirubinBilirubinME742811--1.929585.272
BiliverdinBiliverdinME742810--2.050583.256
CDP-cholineCDP-cholineME742782--2.584488.109
CholineCholineME742783--0.682104.107
CreatineCreatineME742764--0.693132.077
CreatinineCreatinineME742765--0.690114.066
CytidineCytidineME742737--0.706244.093
DimethylglycineDimethylglycineME742757--0.700104.071
EctoineEctoineME742781--0.709143.082
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME742754--0.708233.114
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME742752--0.640313.035
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME742753--0.701219.098
GlutathioneGlutathioneME742750--0.745308.088
GMPGMPME742734--0.705364.064
g-Oxalo-crotonate4-Oxalocrotonic acidME742778--0.713159.028
GuanidinoacetateGuanidoacetic acidME742768--0.685118.061
GuanineGuanineME742736--0.708152.055
GuanosineGuanosineME742735--0.707284.099
HypoxanthineHypoxanthineME742741--0.709137.046
IDPIDPME742738--0.706429.024
IMPIMPME742739--0.700349.059
InosineInosineME742740--0.707269.088
KynurenineKynurenineME742775--0.882209.092
L-AdrenalineEpinephrineME742779--0.698184.095
L-alanineAlanineME742719--0.68490.055
L-arginineArginineME742720--0.674175.119
L-asparagineAsparagineME742721--0.698133.061
L-CarnitineCarnitineME742785--0.684162.113
L-CitrullineCitrullineME742759--0.683176.103
L-glutamateGlutamic acidME742722--0.693148.061
L-glutamineGlutamineME742723--0.680147.076
L-HomocysteineHomocysteineME742756--0.708136.043
L-leucine/isoluecine-ME742724--0.712132.102
L-lysineLysineME742725--0.617147.113
L-methionineMethionineME742726--0.709150.058
L-Methionine S-oxideMethionine sulfoxideME742774--0.912166.053
L-phenylalaninePhenylalanineME742727--1.265166.086
L-prolineProlineME742728--0.700116.071
L-tryptophanTryptophanME742729--1.781205.097
L-tyrosineTyrosineME742730--0.711182.081
L-valineValineME742731--0.706118.086
MaltotrioseMaltotrioseME742748--2.190505.180
N-Acetyl-L-ornithineN-AcetylornithineME742767--0.706175.107
NicotinamideNiacinamideME742747--0.929123.055
OrnithineOrnithineME742758--0.617133.097
PantetheinePantetheineME742771--1.874279.134
Picolinic acidPicolinic acidME742777--0.608124.040
PyridoxalPyridoxalME742745--0.690168.065
SerotoninSerotoninME742780--0.937177.102
SpermidineSpermidineME742760--0.638146.165
SpermineSpermineME742761--0.639203.223
SphingosineSphingosineME742809--1.991300.290
TaurineTaurineME742772--0.711126.022
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME742769--0.714132.066
XanthineXanthineME742742--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-THFME742863--0.702472.166
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME742840--0.741264.953
2',3'-Cyclic CMP2',3' cyclic CMPME742830--0.705304.039
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME742841--0.586184.986
2-Aminomuconate2-Aminomuconic acidME742889--0.688156.028
2-Hydroxyglutarate2-Hydroxyglutaric acidME742855--0.620147.030
2-Oxoglutarate2-Oxoglutaric acidME742850--0.607145.014
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME742891--0.681159.030
3-Methyldioxyindole3-MethyldioxyindoleME742881--1.854162.056
3-Phospho-D-glyceroyl phosphate3-Phospho-D-glyceroyl dihydrogen phosphateME742918--0.741264.953
3-Sulfino-L-alanine3-Sulfino-alanineME742876--0.631152.002
3-Sulfocatechol3-SulfocatecholME742878--0.702188.986
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME742880--1.993190.051
5-Hydroxyisourate5-Hydroxyisouric acidME742828--0.624183.016
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME742861--0.644253.049
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME742886--0.624204.033
6-Phospho-D-gluconate6-Phosphogluconic acidME742856--0.692275.013
AdenineAdenineME742821--0.705134.047
ArgininosuccinateArgininosuccinic acidME742864--0.627289.116
AscorbateVitamin CME742859--0.657175.025
ATPATPME742819--0.750505.980
CarnosineCarnosineME742870--0.704225.098
CitrateCitric acidME742849--0.608191.020
CTPCTPME742822--0.755481.983
Cys-GlyCys-GlyME742858--0.645177.033
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME742874--1.941298.073
dAMPdAMPME742820--0.702330.057
D-Arabitol/Xylitol/Ribitol-ME742848--0.690151.061
dCMPdCMPME742823--0.703306.055
DehydroascorbateL-Dehydroascorbic acidME742860--0.606173.009
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME742838--0.677338.993
D-GlucoseGlucoseME742836--0.682179.056
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME742839--0.654168.990
D-Hexose-phosphate-ME742837--0.618259.023
D-RhamnoseRhamnoseME742847--0.700163.061
FA(10:0)Capric acidME742901--2.272171.139
FA(12:0)Lauric acidME742902--2.466199.170
FA(14:0)Myristic acidME742903--2.732227.202
FA(14:1)Tetradecenoic acidME742906--2.513225.186
FA(16:0)Palmitic acidME742904--3.134255.233
FA(16:1)Hexadecenoic acidME742907--2.785253.217
FA(18:0)Stearic acidME742905--3.850283.265
FA(18:1)Octadecenoic acidME742908--3.179281.249
FA(18:2)Octadecadienoic acidME742909--2.862279.233
FA(18:3)Octadecatrienoic acidME742910--2.620277.218
FA(20:3)Eicosatrienoic acidME742914--2.916305.249
FA(20:4)Arachidonic acidME742911--2.730303.233
FA(20:5)Eicosapentaenoic acidME742912--2.572301.218
FA(22:5)Docosapentaenoic acidME742915--2.757329.249
FA(22:6)DHAME742913--2.630327.233
FA(4:0)Butyric acidME742895--0.71587.045
FA(5:0)Valeric acidME742896--0.707101.061
FA(6:0)Caproic acidME742897--1.826115.076
FA(7:0)Heptylic acidME742898--1.890129.092
FA(8:0)Caprylic acidME742899--1.953143.108
FA(9:0)Pelargonic acidME742900--2.180157.123
FumarateFumaric acidME742852--0.627115.004
Glycerol 3-phosphatesn-Glycero-3-phosphateME742892--0.633171.006
glycineGlycineME742814--0.69074.025
GlycolateGlycolic acidME742868--0.72975.009
HomocarnosineHomocarnosineME742869--2.114239.115
Hydroxyindole-acetylglycineHydroxyindoleacetylglycineME742890--1.798247.072
IndoleIndoleME742882--1.773116.051
Indole-3-acetateIndoleacetic acidME742883--1.779174.058
IndolepyruvateIndolepyruvateME742884--1.774202.051
IndoxylIndoxylME742885--1.796132.045
LactateLactic acidME742843--0.66989.024
L-aspartateAspartic acidME742812--0.634132.030
L-CysteateCysteic acidME742879--0.728167.997
L-cysteineCysteineME742813--0.639120.013
L-cystineCystineME742818--0.659239.016
L-histidineHistidineME742815--0.693154.062
L-serineSerineME742816--0.676104.035
L-threonineThreonineME742817--0.682118.051
MalateMalic acidME742853--0.606133.014
Maltose/Sucrose-ME742844--0.691341.109
Mannitol/Sorbitol/Glucitol/Iditol-ME742845--0.691181.072
N-AcetylneuraminateN-Acetylneuraminic acidME742865--0.633308.099
NAD+NADME742833--0.709662.098
NADHNADHME742834--0.657664.120
N-formyl kynurenineN-Formyl-L-kynurenineME742888--0.705235.070
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME742866--1.910324.094
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME742894--0.689154.026
N-Succinyl-L-glutamate 5-semialdehyde-ME742872--0.660230.065
OxaloacetateOxaloacetic acidME742854--0.613130.999
Pantetheine 4--phosphatePantetheine 4'-phosphateME742875--2.298357.083
PantothenatePantothenic acidME742873--0.701218.103
PhosphatePhosphoric acidME742835--0.63596.970
PhosphocreatinePhosphocreatineME742871--0.609210.029
PhosphoethanolaminePhosphoethanolamineME742893--0.659140.011
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME742831--1.790247.045
PyruvatePyruvic acidME742842--0.67887.009
Quinolinic acidQuinolinic acidME742887--0.682166.014
Ribose/Ribulose/Arabinose/Xylose/Xylulose-ME742846--0.679149.045
(S)(+)-AllantoinAllantoinME742829--0.652157.038
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME742857--0.626425.081
Sphinganine 1-phosphateSphinganine 1-phosphateME742917--3.850380.256
Sphingosine 1-phosphateSphingosine 1-phosphateME742916--3.847378.242
SuccinateSuccinic acidME742851--0.633117.020
TetrahydrofolateTHFME742862--1.814444.160
ThiocysteineThiocysteineME742877--0.645151.984
ThymidineThymidineME742824--0.691241.082
UDPUDPME742825--0.775403.000
UDP-glucoseUDP-glucoseME742832--0.743565.053
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME742867--0.692606.074
UracilUracilME742826--0.662111.020
UrateUric acidME742827--0.678167.021


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(10:0)CAR 10:0ME742926--0.314461537316.2482355
AcCa(12:1)CAR 12:1ME742925--0.686190208342.2638855
AcCa(16:0)CAR 16:0ME742919--1.298975536400.3421355
AcCa(16:1)CAR 16:1ME742923--1.0363012398.3264855
AcCa(18:1)CAR 18:1ME742920--1.38522774426.3577855
AcCa(18:2)CAR 18:2ME742921--1.147341484424.3421355
AcCa(2:0)CAR 2:0ME742922--0.181127818204.1230355
AcCa(3:0)CAR 3:0ME742924--0.181623849218.1386855
AcCa(4:0)CAR 4:0ME742927--0.182927542232.1543355
AcCa(8:0)CAR 8:0ME742928--0.270502717288.2169355
Cer(d18:1_22:0)Cer 18:1;O2/22:0ME742929--3.378065025622.6132705
Cer(d18:1_23:0)Cer 18:1;O2/23:0ME742930--3.435047227636.6289205
Cer(d18:1_24:0)Cer 18:1;O2/24:0ME742931--3.224364686650.6445705
CerPE(d20:0_15:1)-ME742932--2.836643093697.5254975
ChE(18:2)CE 18:2ME742933--3.550814185666.6183555
DAP(O-14:0_O-6:0)-ME742934--2.503853524447.3468865
DG(16:0_16:0)DG 16:0_16:0ME742944--3.032092412586.5405005
DG(16:0_18:0)DG 16:0_18:0ME742939--3.136441742614.5718005
DG(18:0_16:0)DG 16:0_18:0ME742942--3.325722008614.5718005
DG(18:0_18:0)DG 18:0_18:0ME742945--3.214471696642.6031005
DG(22:1_3:0)DG 3:0_22:1*ME742940--1.888058898469.3887515
DG(7:0_11:0)DG 7:0_11:0*ME742935--1.158911577395.2767965
DG(9:0_9:0)DG 9:0_9:0ME742936--1.796388175395.2767965
DG(O-13:0_19:2)-ME742946--3.310304051551.5033865
DG(O-14:2_18:0)-ME742938--3.040808964551.5033865
DG(O-16:0)DG O-16:0ME742937--1.804290321331.2842865
DG(O-18:0)DG O-18:0ME742941--2.063286307359.3155865
DG(P-11:0_23:2)-ME742943--2.361230474599.5009815
LPC(14:0)LPC 14:0ME742970--0.991798601490.2904135
LPC(15:0)LPC 15:0ME742968--1.201333489482.3241185
LPC(15:1)LPC 15:1ME742960--1.500895996480.3084685
LPC(15:2)LPC 15:2*ME742961--1.27921982478.2928185
LPC(16:0)LPC 16:0ME742958--1.387538947496.3397685
LPC(16:1)LPC 16:1ME742953--1.102295022494.3241185
LPC(17:0)LPC 17:0ME742959--1.514796858510.3554185
LPC(17:1)LPC 17:1ME742957--1.292361762508.3397685
LPC(18:0)LPC 18:0ME742962--1.352319315546.3530135
LPC(18:1)LPC 18:1ME742965--1.454430268522.3554185
LPC(18:2)LPC 18:2ME742966--1.233948307520.3397685
LPC(18:3)LPC 18:3ME742952--1.037172903518.3241185
LPC(20:1)LPC 20:1ME742954--1.731079834550.3867185
LPC(20:2)LPC 20:2ME742951--1.538474601548.3710685
LPC(20:3)LPC 20:3ME742963--1.362532844546.3554185
LPC(20:4)LPC 20:4ME742950--1.1627366566.3217135
LPC(20:5)LPC 20:5ME742972--0.909963768542.3241185
LPC(22:4)LPC 22:4ME742947--1.47892576572.3710685
LPC(22:5)LPC 22:5ME742956--1.304063829570.3554185
LPC(22:6)LPC 22:6ME742967--1.193545245568.3397685
LPC(O-16:0)LPC O-16:0ME742964--1.516594656482.3605035
LPC(O-18:0)LPC O-18:0ME742971--1.806362553510.3918035
LPC(P-16:0)LPC P-16:0ME742955--1.508258385480.3448535
LPC(P-18:0)LPC P-18:0ME742969--1.575219541508.3761535
LPC(P-21:5)-ME742948--1.692132734562.3267985
LPC(P-21:6)-ME742949--1.444634987560.3111485
LPE(16:0)LPE 16:0ME742977--2.005549868454.2928185
LPE(18:1)LPE 18:1ME742978--1.497977573480.3084685
LPE(18:2)LPE 18:2ME742975--1.270882504478.2928185
LPE(20:3)LPE 20:3ME742976--1.389680566504.3084685
LPE(20:4)LPE 20:4ME742974--1.261335333502.2928185
LPE(22:6)LPE 22:6ME742973--1.230354464526.2928185
MG(16:0)MG 16:0ME742979--1.798578979331.2842865
MG(18:0)MG 18:0ME742980--2.059539739359.3155865
PA(22:5_16:0)PA 16:0_22:5ME742983--3.039235751740.5224835
PA(O-18:2_20:4)PA O-18:2/20:4ME742982--2.728425617724.5275685
PA(O-18:2_22:6)PA O-18:2/22:6ME742981--2.734870135748.5275685
PA(O-20:2_18:2)PA O-20:2/18:2ME742984--3.20003604728.5588685
PA(O-20:2_20:4)PA O-20:2/20:4ME742985--2.904430223752.5588685
PC(12:1_22:1)PC 12:1_22:1*ME743110--3.015940406780.5513785
PC(13:0_19:0)PC 13:0_19:0ME743044--2.735875627734.5694335
PC(14:0_19:2)PC 14:0_19:2*ME743102--2.961396983744.5537835
PC(15:0_22:2)PC 15:0_22:2ME743077--3.167449126800.6163835
PC(16:1_24:6)PC 16:1_24:6ME743106--3.00351433832.5850835
PC(16:2_16:0)PC 16:0_16:2ME743051--2.516076879730.5381335
PC(16:2_22:4)PC 16:2_22:4*ME743090--2.922912479828.5513785
PC(18:1_17:1)PC 17:1_18:1ME743042--3.090586244772.5850835
PC(18:1_17:3)PC 17:3_18:1*ME743064--2.591145406768.5537835
PC(18:2_18:3)PC 18:2_18:3ME743010--2.930437675780.5537835
PC(19:3_19:3)PC 19:3/19:3*ME743057--2.632789443828.5513785
PC(22:6_16:0)PC 16:0_22:6ME743105--2.984380472828.5513785
PC(27:5_13:1)PC 13:1_27:5*ME743080--3.097121773834.6007335
PC(27:6_13:0)PC 13:0_27:6*ME743089--2.771687898856.5826785
PC(28:0)PC 28:0ME743026--2.426672753678.5068335
PC(30:0)PC 30:0ME743059--2.975542374706.5381335
PC(31:0)PC 31:0ME743025--2.653753875720.5537835
PC(31:1)PC 31:1ME743073--3.119419229718.5381335
PC(31:2)PC 31:2ME743021--2.974981117716.5224835
PC(32:0)PC 32:0ME743108--3.085807154734.5694335
PC(32:1)PC 32:1ME743094--2.625338357732.5537835
PC(32:2)PC 32:2ME743031--2.895381592730.5381335
PC(33:1)PC 33:1ME743052--2.683027761746.5694335
PC(33:3)PC 33:3ME743054--3.067693522742.5381335
PC(33:4)PC 33:4ME742992--2.97881651740.5224835
PC(34:1)PC 34:1ME743079--2.755888988760.5850835
PC(34:2)PC 34:2ME743075--2.661454568758.5694335
PC(34:3)PC 34:3ME743061--2.572217244756.5537835
PC(34:4)PC 34:4ME743039--2.506678669754.5381335
PC(34:5)PC 34:5ME742995--2.507412576752.5224835
PC(35:1)PC 35:1ME743065--2.824063958774.6007335
PC(35:2)PC 35:2ME743007--2.745778787772.5850835
PC(35:3)PC 35:3ME743029--2.637924681770.5694335
PC(35:4)PC 35:4ME743111--2.950082023768.5537835
PC(36:1)PC 36:1ME743104--2.917953483810.5983285
PC(36:2)PC 36:2ME743074--2.803874897786.6007335
PC(36:3)PC 36:3ME743063--2.700357189784.5850835
PC(36:4)PC 36:4ME743109--2.615081408782.5694335
PC(36:5)PC 36:5ME743002--2.567629646780.5537835
PC(37:2)PC 37:2ME743027--2.851238644800.6163835
PC(37:3)PC 37:3ME742989--2.785931528798.6007335
PC(37:4)PC 37:4ME743093--2.718110518796.5850835
PC(37:5)PC 37:5ME743017--2.616710433794.5694335
PC(37:6)PC 37:6ME743068--2.566095658792.5537835
PC(38:3)PC 38:3ME743096--2.856727959812.6163835
PC(38:4)PC 38:4ME743069--2.770281712810.6007335
PC(38:5)PC 38:5ME743088--2.679724496808.5850835
PC(38:6)PC 38:6ME743058--2.609807956806.5694335
PC(38:7)PC 38:7ME743000--2.610465004804.5537835
PC(39:4)PC 39:4ME743012--3.145617986824.6163835
PC(39:6)PC 39:6ME743040--3.008485338820.5850835
PC(40:4)PC 40:4ME743085--2.869207999838.6320335
PC(40:5)PC 40:5ME743086--2.838997972836.6163835
PC(40:6)PC 40:6ME742994--3.040412589834.6007335
PC(40:7)PC 40:7ME743087--2.66222384832.5850835
PC(42:5)PC 42:5ME743047--3.209797599864.6476835
PC(42:6)PC 42:6ME743060--3.142354247862.6320335
PC(42:7)PC 42:7ME743028--2.780087322860.6163835
PC(42:9)PC 42:9ME742991--2.780096047856.5850835
PC(44:11)PC 44:11ME742988--2.842310224880.5850835
PC(44:13)PC 44:13*ME743014--2.720580425876.5537835
PC(46:13)PC 46:13*ME743100--2.856227148904.5850835
PC(O-10:0_23:2)PC O-10:0/23:2*ME743103--3.187992576752.5564635
PC(O-12:0_24:1)PC O-12:0/24:1*ME743043--3.192554442796.6190635
PC(O-13:1_21:0)PC O-13:1/21:0*ME743046--3.190340369746.6058185
PC(O-13:1_22:6)PC O-13:1/22:6ME743099--3.060236496748.5275685
PC(O-15:1_20:4)PC O-15:1/20:4ME743053--2.894850955752.5588685
PC(O-15:2_22:6)PC O-15:2/22:6ME743076--3.093328718774.5432185
PC(O-15:2_23:1)PC O-15:2/23:1*ME743084--2.857587998820.6190635
PC(O-16:0)PC O-16:0ME742996--1.834743846518.3217135
PC(O-16:0_22:6)PC O-16:0/22:6ME743066--2.714756985792.5901685
PC(O-17:0)PC O-17:0ME742987--2.004009586510.3554185
PC(O-17:1_14:1)PC O-17:1/14:1*ME743038--2.755061953724.5251635
PC(O-18:0)PC O-18:0ME743006--2.539912774546.3530135
PC(O-18:2)PC O-18:2ME743004--1.234563072542.3217135
PC(O-18:4_18:0)PC O-18:4/18:0*ME743081--2.763065959768.5901685
PC(O-20:1_12:0)PC O-20:1/12:0ME742993--3.077374732718.5745185
PC(O-20:2_14:0)PC O-20:2/14:0ME743020--2.855859217744.5901685
PC(O-20:3)PC O-20:3ME743005--1.361246492546.3554185
PC(O-21:6_21:0)PC O-21:6/21:0*ME743015--3.192248522848.6527685
PC(O-22:1_14:1)PC O-22:1/14:1ME743070--2.870540517772.6214685
PC(O-25:3_13:0)PC O-25:3/13:0*ME742997--3.163034553820.6190635
PC(O-26:4_14:1)PC O-26:4/14:1*ME743030--3.185556112822.6371185
PC(O-28:5_14:0)PC O-28:5/14:0*ME743101--3.281371453850.6684185
PC(O-32:0)PC O-32:0ME743023--3.152767708720.5901685
PC(O-33:2)PC O-33:2ME743032--2.878116185752.5564635
PC(O-34:1)PC O-34:1ME743071--2.865378495746.6058185
PC(O-34:2)PC O-34:2ME743092--2.761756593744.5901685
PC(O-34:3)PC O-34:3ME743034--2.734444022742.5745185
PC(O-35:6)PC O-35:6ME743078--3.104018431750.5432185
PC(O-35:7)PC O-35:7ME743001--2.72052173748.5275685
PC(O-36:2)PC O-36:2ME743067--3.193991811772.6214685
PC(O-36:3)PC O-36:3ME743062--2.764736797770.6058185
PC(O-36:5)PC O-36:5ME743095--2.655358089766.5745185
PC(O-38:4)PC O-38:4ME743082--2.868369867796.6214685
PC(O-38:5)PC O-38:5ME743037--2.752147398794.6058185
PC(O-38:6)PC O-38:6ME743024--2.984338408792.5901685
PC(O-39:10)PC O-39:10ME743049--2.648385146820.5251635
PC(O-4:0_12:1)PC O-4:0/12:1*ME743033--1.111800703494.3241185
PC(O-4:0_14:0)PC O-4:0/14:0*ME742990--2.187808655524.3710685
PC(O-40:4)PC O-40:4ME743083--2.978481262824.6527685
PC(O-40:5)PC O-40:5ME743048--2.876589652822.6371185
PC(O-40:6)PC O-40:6ME743035--2.842570765820.6214685
PC(O-40:7)PC O-40:7ME743045--3.065492299818.6058185
PC(O-41:11)PC O-41:11ME743003--2.797900518824.5588685
PC(O-41:12)PC O-41:12ME743013--2.715993739822.5432185
PC(O-42:4)PC O-42:4ME743041--3.377248834852.6840685
PC(O-42:6)PC O-42:6ME743022--2.999624348848.6527685
PC(O-43:13)PC O-43:13*ME742998--3.120746683848.5588685
PC(O-44:5)PC O-44:5ME743018--3.090653276878.6997185
PC(O-44:6)PC O-44:6ME743072--3.017242996876.6840685
PC(O-44:7)PC O-44:7ME743036--2.981397194874.6684185
PC(O-46:7)PC O-46:7ME743019--3.067653103902.6997185
PC(P-12:1_23:5)PC P-12:1/23:5*ME743107--3.080225959748.5275685
PC(P-18:4_21:5)PC P-18:4/21:5*ME743055--3.010619999820.5251635
PC(P-20:0)PC P-20:0ME743008--1.729293803550.3867185
PC(P-26:8_21:2)PC P-26:8/21:2*ME743009--0.63126849908.6527685
PC(P-28:8_21:2)PC P-28:8/21:2*ME742986--0.994881099936.6840685
PC(P-35:6)PC P-35:6ME743050--2.770766222748.5275685
PC(P-36:3)PC P-36:3ME743091--2.751832212768.5901685
PC(P-36:4)PC P-36:4ME743056--2.744036738766.5745185
PC(P-38:4)PC P-38:4ME743098--2.735126068794.6058185
PC(P-39:10)PC P-39:10ME743011--2.675163479796.5275685
PC(P-4:0_16:3)PC P-4:0/16:3*ME743016--1.217468706544.3397685
PC(P-41:10)PC P-41:10*ME742999--3.158002045824.5588685
PC(P-9:0_22:1)PC P-9:0/22:1*ME743097--3.063385254724.5251635
PE(20:4_16:0)PE 16:0_20:4ME743118--3.030419018740.5224835
PE(38:6)PE 38:6ME743116--2.642339016764.5224835
PE(O-16:1_20:4)PE O-16:1/20:4ME743115--2.757795751724.5275685
PE(O-16:1_22:6)PE O-16:1/22:6ME743114--2.756305878748.5275685
PE(O-18:1_18:2)PE O-18:1/18:2ME743122--3.197553294728.5588685
PE(O-18:1_20:4)PE O-18:1/20:4ME743120--2.888548793752.5588685
PE(O-18:2_20:4)PE O-18:2/20:4ME743119--3.111656358750.5432185
PE(P-18:0_20:4)PE P-18:0/20:4ME743121--2.887139083752.5588685
PE(P-18:1_20:4)PE P-18:1/20:4ME743117--3.120191564750.5432185
PE(P-20:3)PE P-20:3*ME743112--1.264487792502.2928185
PE(P-23:7_23:7)PE P-23:7/23:7*ME743113--2.631937683844.5275685
PI(18:1_18:0)PI 18:0_18:1ME743131--2.506291045887.5620045
PI(20:4_16:0)PI 16:0_20:4ME743126--2.36750574876.5596585
PI(20:4_18:0)PI 18:0_20:4ME743130--2.844505441904.5909585
PI(34:2)PI 34:2ME743127--2.360996869835.5331095
PI(36:2)PI 36:2ME743129--2.507685239880.5909585
PI(38:4)PI 38:4ME743128--2.750854629904.5909585
PI(38:5)PI 38:5ME743124--2.417569152902.5753085
PI(O-17:3_21:4)PI O-17:3/21:4*ME743125--2.802702954884.5647435
PI(O-20:5_18:4)PI O-20:5/18:4*ME743132--3.010283607880.5334435
PI(O-27:6_22:5)PI O-27:6/22:5*ME743123--1.3751558151013.647744
SM(d12:0_28:1)SM 12:0;O2/28:1*ME743154--3.280380428787.6687525
SM(d13:0_19:1)SM 13:0;O2/19:1*ME743149--2.816074034675.5435525
SM(d18:2_18:1)SM 18:2;O2/18:1ME743137--2.508777637727.5748525
SM(d19:1_17:1)SM 19:1;O2/17:1ME743151--2.619170924729.5905025
SM(d30:1)SM 30:1;O2ME743138--2.233536519647.5122525
SM(d31:1)SM 31:1;O2ME743136--2.319206345661.5279025
SM(d32:1)SM 32:1;O2ME743152--2.413120954675.5435525
SM(d33:1)SM 33:1;O2ME743144--2.496345614689.5592025
SM(d34:1)SM 34:1;O2ME743146--2.588285197725.5567975
SM(d34:2)SM 34:2;O2ME743140--2.454943077701.5592025
SM(d34:3)SM 34:3;O2ME743134--2.342467205699.5435525
SM(d34:4)SM 34:4;O2ME743141--2.413597579697.5279025
SM(d35:1)SM 35:1;O2ME743139--3.026780343717.5905025
SM(d36:1)SM 36:1;O2ME743135--2.729511113731.6061525
SM(d36:2)SM 36:2;O2ME743156--2.967344204729.5905025
SM(d38:2)SM 38:2;O2ME743153--3.106494295757.6218025
SM(d41:1)SM 41:1;O2ME743158--3.0380352801.6844025
SM(d41:2)SM 41:2;O2ME743142--2.944041239799.6687525
SM(d42:1)SM 42:1;O2ME743159--3.356999304815.7000525
SM(d42:2)SM 42:2;O2ME743157--2.983651459813.6844025
SM(d42:3)SM 42:3;O2ME743148--2.909028026811.6687525
SM(d43:1)SM 43:1;O2ME743147--3.390478236829.7157025
SM(d43:2)SM 43:2;O2ME743145--3.011436615827.7000525
SM(d43:3)SM 43:3;O2ME743133--2.943869754825.6844025
SM(d43:7)SM 43:7;O2ME743155--2.776972246817.6218025
SM(d44:4)SM 44:4;O2ME743143--3.348231534837.6844025
SM(d44:5)SM 44:5;O2ME743150--2.980698311835.6687525
SPHP(d18:1)-ME743160--0.996022104380.2560385
ST(d40:1)SHexCer 40:1;O2ME743161--2.626765543864.6229125
TG(14:0_16:0_16:0)TG 14:0_16:0_16:0ME743164--3.67424629796.7388655
TG(16:0_16:0_16:0)TG 16:0/16:0/16:0ME743166--3.570111137824.7701655
TG(18:2_15:0)TG 18:2_15:0*ME743163--1.624222211593.4775665
TG(O-10:0_16:0_6:0)TG O-10:0_16:0_6:0*ME743167--3.316422899586.5405005
TG(O-18:0_18:0)-ME743165--3.448245429642.6031005
TG(P-8:0_17:0)-ME743162--1.44881213469.3887515


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
CL(P-6:0_18:1)-ME743168--2.527741448745.3698595
FA(14:0)Myristic acidME743174--2.093226415227.2016535
FA(14:1)Tetradecenoic acidME743171--1.863725568225.1860035
FA(15:0)Pentadecylic acidME743169--2.204547095241.2173035
FA(16:0)Palmitic acidME743189--2.368933556255.2329535
FA(16:1)Hexadecenoic acidME743172--2.16861466253.2173035
FA(16:2)Hexadecadienoic acidME743182--2.004611897251.2016535
FA(16:3)Hexadecatrienoic acidME743184--1.821795424249.1860035
FA(17:0)Margaric acidME743180--2.478679019269.2486035
FA(17:1)Heptadecenoic acidME743187--2.303317976267.2329535
FA(18:0)Stearic acidME743183--2.597270215283.2642535
FA(18:1)Octadecenoic acidME743185--2.866191944281.2486035
FA(18:2)Octadecadienoic acidME743170--2.267627448279.2329535
FA(18:3)Octadecatrienoic acidME743191--2.110706071277.2173035
FA(19:1)Nonadecenoic acidME743178--2.525389932295.2642535
FA(20:1)Eicosenoic acidME743179--2.63246801309.2799035
FA(20:2)Eicosadienoic acidME743176--2.496886103307.2642535
FA(20:3)Eicosatrienoic acidME743188--2.3538485305.2486035
FA(20:4)Arachidonic acidME743190--2.239083179303.2329535
FA(20:5)Eicosapentaenoic acidME743181--2.086309088301.2173035
FA(22:4)Docosatetraenoic acidME743186--2.443622642331.2642535
FA(22:5)Docosapentaenoic acidME743175--2.31234019329.2486035
FA(22:6)DHAME743173--2.17897909327.2329535
FA(24:1)Tetracosenoic acidME743177--2.963450981365.3425035
FA(26:0)Cerotic acidME743192--3.526938299395.3894535
LPA(20:4)LPA 20:4ME743193--1.8572776457.2360665
LPC(19:0)LPC 19:0ME743202--2.339142883582.3776455
LPC(19:1)LPC 19:1ME743201--2.103125188580.3619955
LPC(19:2)LPC 19:2ME743195--1.990642025578.3463455
LPC(21:3)LPC 21:3*ME743199--2.099005675604.3619955
LPC(21:4)LPC 21:4*ME743203--1.999685562602.3463455
LPC(21:5)LPC 21:5*ME743200--1.85317961600.3306955
LPC(23:5)LPC 23:5*ME743194--2.050483766628.3619955
LPC(23:6)LPC 23:6*ME743198--1.982580116626.3463455
LPC(O-17:0)LPC O-17:0ME743197--2.216083272540.3670805
LPC(O-17:1)LPC O-17:1ME743196--2.202599207538.3514305
LPE(18:0)LPE 18:0ME743204--2.242755215480.3095655
LPI(20:4)LPI 20:4ME743205--1.789314125619.2888915
PA(16:3_2:0)PA 2:0_16:3*ME743207--1.529398191445.1996815
PA(26:5_18:1)PA 18:1_26:5*ME743206--3.384910121803.5596315
PA(29:4_20:3)PA 20:3_29:4*ME743209--3.457322079871.6222315
PA(29:5_20:4)PA 20:4_29:5*ME743208--3.428138635867.5909315
PC(15:0_18:2)PC 15:0_18:2ME743241--2.974439458788.5447105
PC(16:0_18:1)PC 16:0_18:1ME743221--3.478964712804.5760105
PC(16:0_18:2)PC 16:0_18:2ME743242--3.078418722802.5603605
PC(16:0_20:4)PC 16:0_20:4ME743240--3.027688544766.5392305
PC(16:0_21:4)PC 16:0_21:4*ME743222--3.409642202840.5760105
PC(16:0_21:5)PC 16:0_21:5*ME743235--3.034702366838.5603605
PC(16:0_22:6)PC 16:0_22:6ME743236--3.40734029850.5603605
PC(16:0_23:6)PC 16:0_23:6*ME743227--3.082366897864.5760105
PC(17:0_16:1)PC 16:1_17:0ME743237--3.09090599790.5603605
PC(17:0_18:1)PC 17:0_18:1ME743218--3.186500751818.5916605
PC(17:0_18:2)PC 17:0_18:2ME743232--3.118366465816.5760105
PC(17:0_20:3)PC 17:0_20:3ME743213--3.11237845842.5916605
PC(17:0_20:4)PC 17:0_20:4ME743223--3.049960379840.5760105
PC(17:0_20:5)PC 17:0_20:5ME743216--3.277391234838.5603605
PC(17:1_18:2)PC 17:1_18:2ME743243--3.010206728814.5603605
PC(18:0_18:2)PC 18:0_18:2ME743225--3.150689047830.5916605
PC(18:0_20:4)PC 18:0_20:4ME743217--3.464867388854.5916605
PC(18:0_21:4)PC 18:0_21:4*ME743233--3.223719947868.6073105
PC(18:0_23:6)PC 18:0_23:6*ME743224--3.186192791892.6073105
PC(18:2_19:2)PC 18:2_19:2*ME743219--3.101873985840.5760105
PC(19:0_18:1)PC 18:1_19:0ME743230--3.566006203846.6229605
PC(19:0_18:2)PC 18:2_19:0ME743234--3.218785914844.6073105
PC(19:0_20:2)PC 19:0_20:2ME743231--3.573945428872.6386105
PC(19:0_20:3)PC 19:0_20:3ME743226--3.223400173870.6229605
PC(19:0_22:6)PC 19:0_22:6ME743212--3.410593703892.6073105
PC(19:1_18:2)PC 18:2_19:1ME743214--3.417971245842.5916605
PC(19:1_20:4)PC 19:1_20:4ME743228--3.138729415866.5916605
PC(O-14:1_20:4)PC O-14:1/20:4ME743211--3.184319254722.5130155
PC(O-16:2_20:4)PC O-16:2/20:4ME743215--3.485611817748.5286655
PC(O-17:1_20:4)PC O-17:1/20:4ME743220--3.460501229824.5810955
PC(O-19:1)PC O-19:1ME743238--2.597334059580.3619955
PC(O-19:1_20:4)PC O-19:1/20:4*ME743229--3.493371014852.6123955
PC(O-19:2)PC O-19:2*ME743210--2.428266996578.3463455
PC(O-39:5)PC O-39:5ME743239--3.375799692852.6123955
PE(16:0_20:4)PE 16:0_20:4ME743248--3.105513599738.5079305
PE(16:0_22:6)PE 16:0_22:6ME743247--3.368257818762.5079305
PE(18:0_20:4)PE 18:0_20:4ME743246--3.222049526766.5392305
PE(18:1_20:4)PE 18:1_20:4ME743249--3.460151686764.5235805
PE(O-18:1_22:6)PE O-18:1/22:6ME743245--3.529804806774.5443155
PE(O-18:2_22:6)PE O-18:2/22:6ME743244--3.463726092772.5286655
PI(16:0_18:1)PI 16:0_18:1ME743250--2.936563636835.5342065
PI(16:0_18:2)PI 16:0_18:2ME743252--2.847107745833.5185565
PI(16:0_20:4)PI 16:0_20:4ME743256--2.861959125857.5185565
PI(18:0_18:2)PI 18:0_18:2ME743255--2.97977886861.5498565
PI(18:0_20:4)PI 18:0_20:4ME743254--2.978967346885.5498565
PI(18:1_20:4)PI 18:1_20:4ME743253--2.87023811883.5342065
PI(22:6_18:0)PI 18:0_22:6ME743251--2.962723546909.5498565
PS(22:0_20:3)PS 20:3_22:0ME743258--3.248676059868.6073105
PS(O-8:0_16:3)PS O-8:0/16:3*ME743259--2.002478017602.3463455
PS(P-10:0_12:0)PS P-10:0/12:0*ME743260--1.950175906578.3463455
PS(P-5:0_21:4)PS P-5:0/21:4*ME743257--2.383052351626.3463455
PS(P-8:0_16:3)PS P-8:0/16:3*ME743261--1.853937039600.3306955
SM(d35:2)SM 35:2;O2ME743264--2.944438462759.5657795
SM(d37:1)SM 37:1;O2ME743263--3.171662828789.6127295
SM(d37:2)SM 37:2;O2ME743265--3.079465868787.5970795
SM(d39:1)SM 39:1;O2ME743266--3.271406392817.6440295
SM(d39:2)SM 39:2;O2ME743262--3.468580023815.6283795


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-DiHOMEME743267--3.938313.238
12(S)-HETE12S-HETEME743268--4.490319.228
13-14-dihydro-15-keto Prostaglandin D2-ME743270--3.337351.218
13-OxoODE13-Oxo-ODEME743271--4.313293.212
13(S)-HODE13S-HODEME743269--4.323295.228
15(S)-HEPE15S-HEPEME743272--4.185317.212
15(S)-HETE15S-HETEME743273--4.370319.227
17(S)-HDHA17S-HDHAME743274--4.428343.228
5(S)-HETE5S-HETEME743275--4.692319.228
9(10)-DiHOME9,10-DiHOMEME743276--4.027313.238
9-OxoODE9-OxoODEME743278--4.371293.213
9(S)-HODE9S-HODEME743277--4.375295.227
a-Linolenic Acidalpha-Linolenic acidME743279--5.376277.218
Arachidic AcidArachidic acidME743280--5.914311.296
Arachidonic AcidArachidonic acidME743281--5.615303.233
Chenodeoxycholic acidChenodeoxycholic acidME743282--4.057391.285
Cholic acidCholic acidME743283--3.697407.281
Decanoic AcidCapric acidME743284--3.006171.138
Deoxycholic acidDeoxycholic acidME743285--4.131391.285
Dihomo-y-Linolenic Acid-ME743286--5.746305.248
Docosahexaenoic AcidDocosahexaenoic acidME743287--5.521327.233
Docosapentaenoic AcidDocosapentaenoic acidME743288--5.683329.249
Eicosapentaenoic AcidEicosapentaenoic acidME743289--5.267301.218
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME743290--3.706448.307
Glycocholic acidGlycocholic acidME743291--3.152464.302
Glycodeoxycholic acidGlycodeoxycholic acidME743292--3.821448.307
Glycolithocholic acidGlycolithocholic acidME743293--4.085432.311
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME743294--3.001448.308
Heptadecanoic AcidMargaric acidME743295--5.837269.249
Lauric AcidLauric acidME743296--4.869199.170
Leukotriene B4LTB4ME743297--3.894335.223
Linoleic AcidLinoleic acidME743298--5.665279.233
Myristic AcidMyristic acidME743299--5.470227.202
Oleic AcidOleic acidME743300--5.809281.249
Palmitelaidic AcidPalmitelaidic acidME743301--5.601253.217
Palmitic AcidPalmitic acidME743302--5.802255.233
Pentadecanoic AcidPentadecylic acidME743303--5.628241.217
Prostaglandin A2/B2-ME743304--3.540333.207
Prostaglandin D2PGD2ME743305--3.076351.218
Prostaglandin E2PGE2ME743306--3.020351.218
Prostaglandin F2a/11b-Prostaglandin F2a/Prostaglan...5-iPF2alpha-VIME743307--3.055353.234
Stearic AcidStearic acidME743308--5.874283.265
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME743309--3.325498.289
Taurocholic acidTaurocholic acidME743310--2.826514.284
Taurodeoxycholic acidTaurodeoxycholic acidME743311--3.526498.289
Taurolithocholic acidTaurolithocholic acidME743312--3.882482.295
Tauroursodeoxycholic acidTauroursodeoxycholic acidME743313--2.704498.289
Ursodeoxycholic acidUrsodeoxycholic acidME743314--3.633391.285


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