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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 phosphateME641139-C00236-264.9525
2',3'-Cyclic CMP2',3' cyclic CMPME641132-C02354-304.0368
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME641140-C00631-184.9845
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME641154-C02630-147.0288
2-Oxoglutaramate2-Keto-glutaramic acidME641150-C00940-144.0289
2-Oxoglutarate2-Oxoglutaric acidME641149-C00026-145.0128
3',5'-Cyclic AMP3',5' cyclic AMPME641131-C00575-328.0449
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME641163-C03232-182.9668
4-Acetamidobutanoate4-Acetamidobutanoic acidME641170-C02946-144.0653
5-6-DihydrothymineDihydrothymineME641133-C00906-127.0498
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME641176-C05635-190.0532
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME641162-C05844-253.0493
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME641197-C16513-329.2484
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME641196-C03242-305.2482
AdenineAdenineME641122-C00147-134.0459
ADPADPME641121-C00008-426.0217
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME641165-C06156-258.0378
alpha-D-Ribose 1-phosphateRibose 1-phosphateME641156-C00620-229.0112
AscorbateVitamin CME641158-C00072-175.0238
ATPATPME641120-C00002-505.9877
Bis-gamma-glutamylcystineBis-gamma-glutamylcystineME641161-C03646-497.0922
Butanoic acidButyric acidME641183-C00246-87.0435
CarnosineCarnosineME641169-C00386-225.0985
CDP-cholineCDP-cholineME641182-C00307-487.0992
CitrateCitric acidME641148-C00158-191.0186
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME641167-C00128-613.1389
D-ArabitolArabitolME641147-C01904-151.0601
dCMPdCMPME641123-C00239-306.048
DehydroascorbateL-Dehydroascorbic acidME641159-C05422-173.0079
D-Erythrose 4-phosphateErythrose 4-phosphateME641155-C00279-199.0004
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME641138-C00354-338.9883
D-GlucoseGlucoseME641137-C00031-179.0549
DiphosphatePyrophosphateME641136-C00013-176.9343
Docosahexaenoic acidDocosahexaenoic acidME641195-C06429-327.2325
Dodecanoic acidLauric acidME641185-C02679-199.1696
D-RhamnoseRhamnoseME641146-C01684-163.0601
D-RiboseRiboseME641145-C00121-149.0451
dTMPdTMPME641124-C00364-321.0497
Eicosapentaenoic acidEicosapentaenoic acidME641194-C06428-301.2169
Eicosatetraenoic acidEicosatetraenoic acidME641193-C00219-303.2325
Ethanolamine phosphatePhosphoethanolamineME641179-C00346-140.0105
FumarateFumaric acidME641152-C00122-115.0021
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME641160-C03738-217.082
Glycerol 3-phosphatesn-Glycero-3-phosphateME641178-C00093-171.0051
Hexadecanoic acidPalmitic acidME641187-C00249-255.2325
Hexanoic acid (caproate)Caproic acidME641184-C01585-115.0751
HomocarnosineHomocarnosineME641168-C00884-239.1145
LactateLactic acidME641142-C01432-89.02284
LinoleateLinoleic acidME641191-C01595-279.2325
MalateMalic acidME641153-C00149-133.0127
MaltoseMaltoseME641143-C00208-341.1083
MannitolMannitolME641144-C00392-181.0698
N-AcetylneuraminateN-Acetylneuraminic acidME641164-C00270-308.0981
N-AcetylornithineN-AcetylornithineME641171-C00437-173.0918
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME641180-C01210-154.0257
Octadecanoic acidStearic acidME641188-C01530-283.2637
Octadecatrienoic acidOctadecatrienoic acidME641192-C06427-277.2169
Octadecenoic acidOctadecenoic acidME641190-C00712-281.2481
PantetheinePantetheineME641174-C00831-277.1224
PantothenolPantothenolME641173-C00864-218.1026
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME641134-C00647-247.048
PyruvatePyruvic acidME641141-C00022-87.00726
quinolinic acidQuinolinic acidME641177-C03722-166.0165
(S)(+)-AllantoinAllantoinME641129-C02350-157.0353
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME641157-C05526-425.08
Sphingosine 1-phosphateSphingosine 1-phosphateME641181-C06124-378.2395
SuccinateSuccinic acidME641151-C00042-117.0177
TaurineTaurineME641175-C00245-124.0059
Tetradecanoic acidMyristic acidME641186-C06424-227.2011
Tetradecenoic acidTetradecenoic acidME641189-C08322-225.1855
ThymidineThymidineME641125-C00214-241.0814
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME641172-C01157-130.0495
UDPUDPME641126-C00015-402.9987
UDP-glucoseUDP-glucoseME641135-C00029-565.0468
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME641166-C00043-606.0739
UMPUMPME641127-C00105-323.0279
UrateUric acidME641130-C00366-167.0197
XanthineXanthineME641128-C00385-151.025


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-Aminomuconate2-Aminomuconic acidME641260-C02220-158.045
3-Sulfocatechol3-SulfocatecholME641254-C06336-191.0012
5-10-Methenyltetrahydrofolate5,10-Methenyl-THFME641244-C00445-457.1662
5-6-DihydrouracilDihydrouracilME641252-C00429-115.0504
5-Guanidino-2-oxopentanoate2-OxoarginineME641249-C03771-174.0877
5-Hydroxyisourate5-Hydroxyisouric acidME641228-C11821-185.0323
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME641238-C05283-276.1191
5-OxoprolinePyroglutamic acidME641233-C01879-130.0501
AcetylcholineAcetylcholineME641264-C01996-146.1179
acyl-C16:1 (Hexadecenoyl-carnitine)CAR 16:1ME641268-HMDB06317-398.3272
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME641265-HMDB13127-248.1493
acyl-C5-OHCAR 5:0;OHME641266-ac107-262.1649
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME641267-HMDB00756-260.1856
AdenosineAdenosineME641216-C00212-268.1037
ADP-D-riboseADP-riboseME641230-C01882-560.0765
AllantoateAllantoic acidME641227-C00499-177.0589
CMPCMPME641219-C00055-324.0591
CreatinineCreatinineME641250-C00791-114.0664
Cys-GlyCys-GlyME641234-C01419-179.0488
CystathionineCystathionineME641239-C00542-223.0749
CytidineCytidineME641220-C00475-244.093
CytosineCytosineME641221-C00380-112.0507
DimethylglycineDimethylglycineME641240-C01026-104.0707
DopamineDopamineME641261-C03758-154.0866
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME641236-C15767-233.1133
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME641235-C00669-251.0694
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME641237-C15699-218.1502
GlutathioneGlutathioneME641231-C00051-308.0913
Glutathione disulfideOxidized glutathioneME641232-C00127-613.1599
glycineGlycineME641204-C00037-76.03951
GMPGMPME641217-C00144-364.0655
g-Oxalo-crotonate4-Oxalocrotonic acidME641259-C03453-159.0278
GuanidinoacetateGuanidoacetic acidME641251-C00581-118.0612
GuanosineGuanosineME641218-C00387-284.099
HypotaurineHypotaurineME641253-C00519-110.0272
HypoxanthineHypoxanthineME641226-C00262-137.046
IMPIMPME641224-C00130-349.0547
IndoleIndoleME641256-C00463-118.0654
Indole-3-acetaldehydeIndoleacetaldehydeME641257-C00637-160.076
InosineInosineME641225-C00294-269.088
L-alanineAlanineME641198-C00041-90.05515
L-arginineArginineME641199-C00062-175.1192
L-asparagineAsparagineME641200-C00152-133.0609
L-aspartateAspartic acidME641201-C00049-134.0449
L-CitrullineCitrullineME641246-C00327-176.1034
L-CysteateCysteic acidME641255-C00506-170.0125
L-glutamateGlutamic acidME641202-C00025-148.0606
L-glutamineGlutamineME641203-C00064-147.0768
L-histidineHistidineME641205-C00135-156.0771
L-leucineLeucineME641206-C00123-132.1022
L-lysineLysineME641207-C00047-147.1132
L-methionineMethionineME641208-C00073-150.0586
L-phenylalaninePhenylalanineME641209-C00079-166.0866
L-prolineProlineME641210-C00148-116.0707
L-serineSerineME641211-C00065-106.05
L-threonineThreonineME641212-C00188-120.0658
L-tryptophanTryptophanME641213-C00078-205.0975
L-tyrosineTyrosineME641214-C00082-182.0814
L-valineValineME641215-C00183-118.0863
NicotinamideNiacinamideME641229-C00153-123.0554
OrnithineOrnithineME641245-C01602-133.0975
PhosphoserinePhosphoserineME641241-C02532-186.0171
Picolinic acidPicolinic acidME641258-C10164-124.0405
PutrescinePutrescineME641247-C00134-89.10743
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME641242-C00021-385.1289
S-Adenosyl-L-methionineS-AdenosylmethionineME641243-C00019-399.1446
SerotoninSerotoninME641262-C00780-177.1025
SpermineSpermineME641248-C00750-203.2234
SphingosineSphingosineME641263-C00319-300.2897
ThymineThymineME641222-C00178-127.0504
UracilUracilME641223-C00106-113.035


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