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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
AdenineAdenineME304029-C0014711.11578063136.0613661
AdenosineAdenosineME304030-C0021214.25856178268.1040275
ADMADimethylarginineME304031-C0362611.19762165203.1479849
AgmatineAgmatineME304032-C001797.541970319131.1288463
AlaAlanineME304033-C0004113.0876802590.05523397
Ala-AlaAla-AlaME304034-C0099313.43278646161.0919248
AllantoinAllantoinME304035-C0155130.16124392159.0606065
alpha-AminoadipateAminoadipic acidME304036-C0095615.78383852162.0756897
Alpha-MethylserineAlpha-MethylserineME304037-C0211514.9611186120.065469
ArgArginineME304038-C0006210.40115416175.1190553
AsnAsparagineME304039-C0015215.08741597133.0609177
AspAspartic acidME304040-C0004916.55239501134.0450518
beta-Alabeta-AlanineME304041-C0009910.713807890.05517983
beta-ImidazolelactateImidazolelactic acidME304042-C0556812.82569689157.0631238
BetaineBetaineME304043-C0071916.21922653118.0864536
BetonicineBetonicineME304044-C0826918.74705213160.0960398
CadaverineCadaverineME304045-C016727.325844391103.123005
CarnitineCarnitineME304046-C0031812.37780825162.1120293
CholineCholineME304047-C0011410.03469472104.1073502
CitrullineCitrullineME304048-C0032715.9096643176.1028341
CreatineCreatineME304049-C0030012.87027956132.0769637
CreatinineCreatinineME304050-C0079110.66721381114.0663429
CyclohexylamineCyclohexylamineME304051-C0057111.25419629100.1123225
CytidineCytidineME304052-C0047514.00455785244.09516
CytosineCytosineME304053-C0038010.59376582112.0503272
DiethanolamineDiethanolamineME304054-C0677211.15933659106.0863044
EctoineEctoineME304055-C0623113.69350881143.081051
GABAgamma-Aminobutyric acidME304056-C0033411.21602149104.0709655
gamma-Butyrobetaine3-DehydroxycarnitineME304057-C0118111.75791704146.1176037
gamma-Glu-2ABgamma-Glutamyl-2-aminobutanoateME304058--17.74993166233.113306
gamma-Guanidinobutyrate4-Guanidinobutanoic acidME304059-C0103512.05088621146.0927361
GlnGlutamineME304060-C0006415.47766086147.076453
GluGlutamic acidME304061-C0002515.72363775148.060173
GlucosaminateGlucosaminic acidME304062-C0375217.09245724196.0826662
GlucosamineGlucosamineME304063-C0032913.40966179180.0875658
GlyGlycineME304064-C0003712.0720663176.03964458
Glycerophosphorylcholinesn-Glycero-3-phosphocholineME304065-C0067029.75487709258.1129011
Gly-GlyGly-GlyME304066-C0203712.175084133.060193
Gly-LeuGly-LeuME304067-C0215514.15930873189.1239906
GuanidinoacetateGuanidoacetic acidME304068-C0058111.97762055118.0608587
GuanidinosuccinateGuanidinosuccinic acidME304069-C0313914.59713731176.0673553
GuanineGuanineME304070-C0024212.05592025152.0566593
GuanosineGuanosineME304071-C0038717.82079315284.0993509
HisHistidineME304072-C0013510.65525454156.0769175
HistamineHistamineME304073-C003887.020869284112.0872165
HomoserineHomoserineME304074-C0026314.55197755120.0659991
HomovanillateHomovanillic acidME304075-C0558216.40164844181.0514514
HydroxyprolineHydroxyprolineME304076-C0101517.25427674132.0650945
HypoxanthineHypoxanthineME304077-C0026215.83364442137.0456206
IleIsoleucineME304078-C0040714.77735589132.1017629
Indole-3-acetaldehydeIndoleacetaldehydeME304079-C0063730.14383218160.0621299
Indole-3-acetamide1H-Indole-3-acetamideME304080-C0269330.34607491175.0788653
InosineInosineME304081-C0029426.99548474269.0877731
IsopropanolamineIsopropanolamineME304082-C0577110.2755275876.0760983
LeuLeucineME304083-C0012314.91894399132.1017903
LysLysineME304084-C0004710.06300296147.112491
Mannosamine2-Amino-2-deoxy-D-mannoseME304085-C0357013.19318125180.0932575
MetMethionineME304086-C0007315.44628957150.0586913
Methionine sulfoxideMethionine sulfoxideME304087-C0298917.00500503166.053094
N1,N12-DiacetylspermineN1,N12-DiacetylspermineME304088-C0341311.05660025144.1258403
N1,N8-DiacetylspermidineN1,N8-DiacetylspermidineME304089--14.82692003230.1864494
N1-AcetylspermidineN1-AcetylspermidineME304090-C006129.313358996188.175596
N6,N6,N6-TrimethyllysineN-6-TrimethyllysineME304091-C0379310.50728362189.1596281
N8-AcetylspermidineN8-AcetylspermidineME304092-C010299.425374783188.1755644
N-AcetylglucosamineN-AcetylglucosamineME304093-C0014030.25931436222.0964255
N-AcetylglucosylamineN-Acetyl-beta-glucosaminylamineME304094-C0123914.38522816221.1119461
N-AcetylornithineN-AcetylornithineME304095-C0043713.8578604175.1078449
N-AcetylputrescineN-AcetylputrescineME304096-C0271412.29886357131.1180371
N-epsilon-AcetyllysineN6-AcetyllysineME304097-C0272716.43955538189.123481
NicotinamideNiacinamideME304098-C0015310.78381075123.0553196
N-MethylalanineN-MethylalanineME304099-C0272114.84614692104.0709078
o-AcetylcarnitineCAR 2:0ME304100-C0257113.11991472204.122744
O-AcetylserineO-AcetylserineME304101-C0097918.02705927148.0604774
OphthalmateOphthalmic acidME304102--18.88384828290.1347365
OrnithineOrnithineME304103-C000779.978599881133.0971495
p-Aminobenzoatep-Aminobenzoic acidME304104-C0056813.91839972138.0542486
PhePhenylalanineME304105-C0007915.97255542166.0863257
PhosphorylcholineCholine phosphateME304106-C0058828.48555917184.0714523
PipecolatePipecolic acidME304107-C0040814.85629151130.0864244
ProProlineME304108-C0014815.58445824116.070386
Putrescine(1,4-Butanediamine)PutrescineME304109-C001346.92045624189.10768116
PyridoxalPyridoxalME304110-C0025012.69594527168.066435
PyridoxaminePyridoxamineME304111-C005348.741032124169.0971228
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME304112-C0064715.09527514249.0632163
SaccharopineSaccharopineME304113-C0044915.4806433277.1374863
SAM+S-AdenosylmethionineME304114-C0001910.39478846200.0762172
SarcosineSarcosineME304115-C0021313.7020997790.05517455
SDMASymmetric dimethylarginineME304116--11.37854507203.1505887
SerSerineME304117-C0006514.40936661106.0501767
SerotoninSerotoninME304118-C0078012.73670754177.102838
SpermidineSpermidineME304119-C003156.666272022146.165307
SynephrineSynephrineME304120-C0454813.0223278168.1014496
TaurineTaurineME304121-C0024530.14369109126.022347
ThiamineThiamineME304122-C003789.693636661265.1121627
ThrThreonineME304123-C0018815.15444104120.065518
ThymidineThymidineME304124-C0021430.23482957243.1041573
ThymineThymineME304125-C0017830.22036924127.0400869
TrigonellineTrigonellineME304126-C0100415.07748869138.0545088
TrpTryptophanME304127-C0007815.85208681205.0970373
TryptamineTryptamineME304128-C0039812.10353492161.10751
TyrTyrosineME304129-C0008216.32807714182.0814093
TyramineTyramineME304130-C0048312.0564459138.0909979
UracilUracilME304131-C0010630.23231424113.0363286
UreaUreaME304132-C0008629.0564687461.04079187
UridineUridineME304133-C0029930.22332155245.082785
UrocanateUrocanic acidME304134-C0078512.05549493139.0498325
ValValineME304135-C0018314.50446604118.0863954
XanthineXanthineME304136-C0038526.92555611153.0393186
XanthurenateXanthurenic acidME304137-C0247011.89186312204.0300494
1-Methylnicotinamide1-Methyl nicotinamideME304138-C0291810.73696471137.0706608
1,3-Diaminopropane1,3-DiaminopropaneME304139-C009866.48615034475.09233729
2AB2S-Aminobutyric acidME304140-C0235613.96668563104.0709972
3-Aminoisobutyrate3-Aminoisobutanoic acidME304141-C0514511.42425927104.0710578
3-Aminopropane-1,2-diol(S)-3-Amino-1,2-propanediolME304142-C0605710.7511303492.07101983
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME304143-C0063215.46158514154.0504175
3-Methylhistidine3-MethylhistidineME304144-C0115210.93976875170.0919957
4-(beta-Acetylaminoethyl)imidazoleN-AcetylhistamineME304145-C0513512.27188309154.09674
4-HydroxymethylimidazoleImidazole-4-methanolME304146-C0556210.2039620999.05528773
5-Aminolevulinate5-Amino-levulinic acidME304147-C0043011.63051749132.0690526
5-Aminovalerate5-Aminopentanoic acidME304148-C0043111.66209061118.0864125
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME304149-C0563530.47974596192.0656257
5-Hydroxylysine5-HydroxylysineME304150-C1674110.46270984163.1079904
5-Methylthioadenosine5'-MethylthioadenosineME304151-C0017014.56638391298.0962332
6-AminohexanoateAminocaproic acidME304152-C0237812.2039722132.0998795
6-Hydroxynicotinate6-Hydroxynicotinic acidME304153-C0102030.89298948140.0339956
7-Methylguanine7-MethylguanineME304154-C0224211.96782614166.0724044


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
Acetyl CoAAcetyl-CoAME304155-C0002413.4306536403.5596973
ADPADPME304156-C0000812.87530898426.0244961
AMPAMPME304157-C0002014.53973532346.0575256
AzelateAzelaic acidME304158-C0826112.09757816187.1000106
ButyrateButyric acidME304159-C0024613.8330219387.04754032
CholateCholic acidME304160-C0069521.73523623407.2831449
cis-Aconitatecis-Aconitic acidME304161-C004179.239625386173.0117369
CitraconateCitraconic acidME304162-C0222610.39802906129.0199011
CitramalateCitramalic acidME304163-C0261410.33579912147.0316105
CitrateCitric acidME304164-C001589.367025385191.0222914
CMPCMPME304165-C0005514.13096409322.0475025
CysteateCysteic acidME304166-C0050612.55969185167.9988186
Cysteine S-sulfateCysteine-S-sulfateME304167-C0582412.71650328199.9732423
DCADeoxycholic acidME304168-C0448322.99547648391.2883999
DecanoateCapric acidME304169-C0157117.30663648171.1414508
DodecanedioateDodecanedioic acidME304170-C0267813.08229348229.1465828
dTMPdTMPME304171-C0036414.16344971321.0503757
F6PFructose 6-phosphateME304172-C0008513.70445706259.0246831
FADFADME304173-C0001617.34398407784.1506224
FumarateFumaric acidME304174-C001229.399853918115.004998
G1PGlucose 1-phosphateME304175-C0010313.53191056259.0236217
G6PGlucose 6-phosphateME304176-C0009213.82351528259.0246929
GlutarateGlutaric acidME304177-C0048910.43156466131.0366058
GlycerateGlyceric acidME304178-C0025813.31780046105.021178
Glycerophosphatesn-Glycero-3-phosphateME304179-C0009312.06055547171.0082855
GlycolateGlycolic acidME304180-C0016011.8013558575.01144391
HeptanoateHeptylic acidME304181-C1771415.68539664129.0934511
HexanoateCaproic acidME304182-C0158515.12976114115.0783141
Isethionate2-HydroxyethanesulfonateME304183-C0512312.35743794124.9931902
IsocitrateIsocitric acidME304184-C003119.181842428191.0219481
LactateLactic acidME304185-C0018613.0019594989.02674018
MalateMalic acidME304186-C007119.757743681133.0160555
MalonateMalonic acidME304187-C003839.016626866103.005655
N-AcetylaspartateN-Acetylaspartic acidME304188-C0104211.03896136174.0423207
N-Acetylglucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME304189-C0450114.18212006300.0514318
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME304190-C0035714.68834816300.0518644
N-AcetylglutamateN-Acetylglutamic acidME304191-C0062411.55291773188.058386
N-AcetylmethionineN-AcetylmethionineME304192-C0271216.72152279190.056462
N-AcetylneuraminateN-Acetylneuraminic acidME304193-C0027019.68979693308.1016296
NAD+NADME304194-C0000323.19661566662.1047645
NADP+NADPME304195-C0000614.37588657742.0692512
NicotinateNicotinic acidME304196-C0025313.81286358122.0266557
OctanoateCaprylic acidME304197-C0642316.23847916143.1081665
O-PhosphoserinePhosphoserineME304198-C0100511.97183557184.0038976
PantothenatePantothenic acidME304199-C0086417.97976033218.1055363
PelargonatePelargonic acidME304200-C0160116.76546603157.124349
PentanoateValeric acidME304201-C0080314.55196157101.0628284
PhthalatePhthalic acidME304202-C0160610.83012319165.0217323
p-Hydroxyphenylacetate4-Hydroxyphenylacetic acidME304203-C0064215.47203705151.0365105
PimelatePimelic acidME304204-C0265611.37173905159.0673726
Proline betaineProline betaineME304205-C1017216.5816922144.1021176
PropionatePropionic acidME304206-C0016312.8660858173.03124809
Ru5PRibulose 5-phosphateME304207-C0019912.79160014229.0131693
S7PSedoheptulose 7-phosphateME304208-C0538214.08889675289.0336134
SebacateSebacic acidME304209-C0827712.42562343201.1152646
ShikimateShikimic acidME304210-C0049316.54962052173.0526311
SuccinateSuccinic acidME304211-C000429.814569915117.0215267
TaurocholateTaurocholic acidME304212-C0512222.42811515514.2872823
ThreonateThreonic acidME304213-C0162014.66825596135.0412792
trans-4-Hydroxy-3-methoxycinnamatetrans-Ferulic acidME304214-C0149416.12651311193.0462565
UDPUDPME304215-C0001512.33262015402.9973413
UDP-glucoseUDP-glucoseME304216-C0002915.57638195565.0481094
UDP-glucuronateUDP-glucuronic acidME304217-C0016712.75689559579.0307673
UDP-N-acetylglucosamineUDP-N-acetylglucosamineME304218-C0004315.94472992606.0760796
UMPUMPME304219-C0010513.85972304323.0303176
UrateUric acidME304220-C0036615.11107934167.0249072
2,5-DihydroxybenzoateGentisic acidME304221-C0062814.24110687153.0208301
2-Hydroxybutyrate2-Hydroxybutyric acidME304222-C0598413.95212232103.0415956
2-Hydroxyglutarate2-Hydroxyglutaric acidME304223-C0263010.42317271147.0318849
2-Hydroxypentanoate2-Hydroxyvaleric acidME304224--14.67812679117.0575493
2-Isopropylmalate2-Isopropylmalic acidME304225-C0250411.3300196175.063138
2-Oxoglutarate2-Oxoglutaric acidME304226-C000269.732177428145.0124468
2-OxoisopentanoateKetoisovaleric acidME304227-C0014113.48647248115.0420622
3-Hydroxybutyrate3-Hydroxybutyric acidME304228-C0108914.23696061103.0416645
3-MethylbutanoateIsovaleric acidME304229-C0826214.69038207101.0627531
3PG3-Phosphoglyceric acidME304230-C001979.945912246184.9873909
3-PhenyllactatePhenyllactic acidME304231-C0560715.64226934165.0480957
3-PhenylpropionateHydrocinnamic acidME304232-C0562915.44724486149.0533885
4-OxopentanoateLevulinic acidME304233--13.96850234115.0418633
4-Pyridoxate4-Pyridoxic acidME304234-C0084715.43650036182.0470745
5-OxoprolinePyroglutamic acidME304235-C0187914.27862147128.0371707


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