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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
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME387769--0.5326264.9520
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME387770--0.5760182.9961
OxaloacetateOxaloacetic acidME387783--0.5831130.9979
CitrateCitric acidME387778--0.5837191.0187
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME387785--0.5851147.0287
ItaconateItaconic acidME387784--0.5896129.0180
ADPADPME387753--0.59426.0223
alpha-D-Ribose 1-phosphateRibose 1-phosphateME387787--0.59229.0114
ATPATPME387752--0.59505.9883
DehydroascorbateL-Dehydroascorbic acidME387789--0.59173.0081
GDPGDPME387755--0.59442.0162
D-Glucose 6-phosphateGlucose 6-phosphateME387767--0.5902259.0223
MalateMalic acidME387782--0.5902133.0129
PyruvatePyruvic acidME387771--0.590287.0073
2-Oxoglutarate2-Oxoglutaric acidME387779--0.5908145.0130
SuccinateSuccinic acidME387780--0.5917117.0179
DiphosphatePyrophosphateME387765--0.60176.9347
FumarateFumaric acidME387781--0.6043115.0023
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME387768--0.6092168.9893
PhosphatePhosphoric acidME387764--0.6196.9682
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME387786--0.61289.0365
AscorbateVitamin CME387788--0.62175.0239
N-AcetylneuraminateN-Acetylneuraminic acidME387790--0.62308.0990
UMPUMPME387758--0.62323.0285
LactateLactic acidME387772--0.628189.0229
AMPAMPME387754--0.64346.0538
InosineInosineME387759--0.64267.0726
Nicotinate ribonucleotideNicotinic acid mononucleotideME387763--0.64335.0337
N-Succinyl-L-glutamate 5-semialdehyde-ME387793--0.64230.0643
UrateUric acidME387760--0.64167.0201
TaurineTaurineME387794--0.6456124.0060
1-4-beta-D-Xylan-ME387791--0.65131.0338
5-6-DihydrothymineDihydrothymineME387761--0.65127.0499
ThymidineThymidineME387756--0.65241.0814
D-RiboseRiboseME387775--0.6508149.0446
D-GlucoseGlucoseME387766--0.6515179.0554
2-Methyleneglutarate-ME387819--0.6518143.0339
MaltoseMaltoseME387773--0.6529341.1091
D-ArabitolArabitolME387777--0.6558151.0603
MannitolMannitolME387774--0.6564181.0700
Butanoic acidButyric acidME387797--0.667887.0438
D-glucono-1,5-lactoneGluconolactoneME387820--0.6699177.0397
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME387792--0.67606.0746
D-RhamnoseRhamnoseME387776--0.6731163.0603
UDPUDPME387757--0.76402.9997
OxalosuccinateOxalosuccinic acidME387822--1.7129189.0061
IndoleIndoleME387795--1.7189116.0495
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME387762--1.73247.0449
Dodecanedioic acidDodecanedioic acidME387815--1.7552229.1445
Hexanoic acid (caproate)Caproic acidME387798--1.7591115.0752
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME387821--1.7881187.1330
Heptanoic acidHeptylic acidME387799--1.8173129.0908
Octanoic acid (caprylate)Caprylic acidME387800--2.0093143.1065
Nonanoic acid (pelargonate)Pelargonic acidME387801--2.0910157.1223
Decanoic acid (caprate)Capric acidME387802--2.1604171.1380
Dodecanoic acidLauric acidME387803--2.3161199.1699
Tetradecenoic acidTetradecenoic acidME387807--2.3461225.1856
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acidEPAME387817--2.3785301.2171
Eicosapentaenoic acidEicosapentaenoic acidME387813--2.3785301.2171
Octadecatrienoic acidOctadecatrienoic acidME387811--2.4333277.2172
Docosahexaenoic acidDocosahexaenoic acidME387814--2.4410327.2333
Eicosatetraenoic acidEicosatetraenoic acidME387812--2.5259303.2330
Tetradecanoic acidMyristic acidME387804--2.5335227.2012
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME387818--2.5459329.2486
Hexadecenoic acidHexadecenoic acidME387808--2.5662253.2170
LinoleateLinoleic acidME387810--2.6153279.2328
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME387816--2.6830305.2485
Hexadecanoic acidPalmitic acidME387805--2.8735255.2326
Octadecenoic acidOctadecenoic acidME387809--2.9099281.2482
Octadecanoic acidStearic acidME387806--3.3593283.2641
Sphinganine 1-phosphateSphinganine 1-phosphateME387796--3.8659380.2575


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
SpermineSpermineME387864--0.58203.2227
SpermidineSpermidineME387863--0.59146.1651
Nicotinic acidNicotinic acidME387905--0.5917124.0406
L-histidineHistidineME387831--0.61156.0768
L-lysineLysineME387834--0.61147.1126
OrnithineOrnithineME387861--0.61133.0975
N6-Methyl-L-lysineN(6)-MethyllysineME387911--0.6162161.1285
PyridoxaminePyridoxamineME387912--0.6186169.0959
2-Oxo-7-methylthioheptanoic acid2-Oxo-7-methylthioheptanoic acidME387914--0.6228191.0762
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME387878--0.6489156.0420
5-Hydroxyisourate5-Hydroxyisouric acidME387852--0.65185.0319
GuanidinoacetateGuanidoacetic acidME387869--0.65118.0615
L-arginineArginineME387824--0.65175.1190
L-serineSerineME387838--0.65106.0503
L-threonineThreonineME387839--0.65120.0657
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME387860--0.65385.1206
CholineCholineME387880--0.6544104.1074
HypotaurineHypotaurineME387872--0.6566110.0273
L-CarnitineCarnitineME387881--0.6579162.1123
4-Acetamidobutanoate4-Acetamidobutanoic acidME387867--0.66146.0811
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME387857--0.66276.1183
5-OxoprolinePyroglutamic acidME387855--0.66130.0499
CreatinineCreatinineME387866--0.66114.0664
L-alanineAlanineME387823--0.6690.0557
L-asparagineAsparagineME387825--0.66133.0607
L-CitrullineCitrullineME387862--0.66176.1027
L-cysteineCysteineME387827--0.66122.0273
L-cystineCystineME387843--0.66241.0302
L-glutamateGlutamic acidME387828--0.66148.0605
L-glutamineGlutamineME387829--0.66147.0762
MethylenediureaMethylenediureaME387909--0.6659133.0739
CreatineCreatineME387865--0.67132.0771
DimethylglycineDimethylglycineME387859--0.67104.0711
glycineGlycineME387830--0.6776.0401
L-aspartateAspartic acidME387826--0.67134.0448
L-prolineProlineME387837--0.67116.0709
EctoineEctoineME387877--0.6783143.0814
AdenineAdenineME387845--0.68136.0618
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME387856--0.68219.0976
GlutathioneGlutathioneME387854--0.68308.0908
GMPGMPME387846--0.68364.0643
IMPIMPME387849--0.68349.0534
N-AcetylornithineN-AcetylornithineME387868--0.68175.1075
ErgothioneineErgothioneineME387908--0.6812230.0957
acyl-C2-ME387882--0.6873204.1230
5-6-DihydrouracilDihydrouracilME387871--0.6876115.0506
GuanineGuanineME387847--0.69152.0543
HypoxanthineHypoxanthineME387850--0.69137.0458
L-HomocysteineHomocysteineME387858--0.69136.0428
L-methionineMethionineME387835--0.69150.0582
L-tyrosineTyrosineME387841--0.69182.0807
L-valineValineME387842--0.69118.0866
XanthineXanthineME387851--0.69153.0405
acyl-C3-ME387883--0.6904218.1386
cis-p-Coumarate-ME387910--0.6954165.0545
AdenosineAdenosineME387844--0.71268.1035
L-leucineLeucineME387832--0.71132.1018
L-Methionine S-oxideMethionine sulfoxideME387873--0.8030166.0532
NicotinamideNiacinamideME387853--0.81123.0556
SerotoninSerotoninME387876--0.8773177.1023
L-isoleucineIsoleucineME387833--0.97132.1019
N-Amidino-L-aspartateGuanidinosuccinic acidME387913--1.0033176.0656
acyl-C5-OHCAR 5:0;OHME387888--1.0943262.1642
kynurenineKynurenineME387875--1.4000209.0917
L-phenylalaninePhenylalanineME387836--1.42166.0861
PantothenolPantothenolME387870--1.6600220.1176
acyl-C4-ME387884--1.7128232.1541
L-tryptophanTryptophanME387840--1.72205.0970
acyl-C6-DCCAR DC6:0ME387890--1.7305290.1601
acyl-C5:1 (Tiglylcarnitine)CAR 5:1ME387887--1.7324244.1542
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME387885--1.7367248.1480
acyl-C5CAR 5:0ME387886--1.7454246.1698
CytidineCytidineME387848--1.77244.0959
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME387889--1.7840260.1855
acyl-C8:1 (octenoyl-l-carnitine)CAR 8:1ME387892--1.8216286.2010
acyl-C8 (L-octanoylcarnitineCAR 8:0ME387891--1.8684288.2166
BilirubinBilirubinME387907--1.9267585.2696
acyl-C10:1 (O-Decenoyl-L-carnitine)CAR 10:1ME387894--1.9290314.2320
acyl-C10 (O-Decanoyl-L-carnitine)CAR 10:0ME387893--1.9914316.2480
BiliverdinBiliverdinME387906--1.9941583.2541
acyl-C16-ME387899--2.0778400.3413
IndoxylIndoxylME387874--2.1649132.6187
acyl-C12:1 (O-dodecenoyl-carnitine)CAR 12:1ME387896--2.2381342.2636
acyl-C18:1 (O-octadecenoyl-L-carnitine)CAR 18:1ME387902--2.2497426.3567
SphingosineSphingosineME387879--2.6176300.2891
acyl-C12 (O-dodecanoyl-carnitine)CAR 12:0ME387895--2.6575344.2791
acyl-C14:1 (Tetradecenoyl Carnitine)CAR 14:1ME387898--2.9483370.2946
acyl-C18 (Octadecanoyl-L-carnitine)CAR 18:0ME387901--3.1572428.3724
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME387903--3.2899424.3408
acyl-C14 (O-tetradecanoyl-L-carnitine)CAR 14:0ME387897--3.4498372.3101
acyl-C16:1 (Hexadecenoyl-carnitine)CAR 16:1ME387900--3.6130398.3259
acyl-C20:4CAR 20:4ME387904--3.6340448.3418


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