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Analysis: CE POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-Methyladenosine1-MethyladenosineME561820-C02494-282.1197
1-Methylhistamine1-MethylhistamineME561821-C05127-126.1026
1-Methylnicotinamide1-Methyl nicotinamideME561822-C02918-137.0715
2,4-Diaminobutyrate2,4-Diaminobutyric acidME561823-C03283-119.0815
3-Aminoisobutyrate3-Aminoisobutanoic acidME561825-C03284-104.0706
3-Methylhistidine3-MethylhistidineME561826-C01152-170.0924
5-Aminoimidazole-4-carboxamide ribotideAICARME561827-C04677-339.0700
5-Aminolevulinate5-Amino-levulinic acidME561828-C00431-132.0655
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME561829-C05635-192.0655
5-Methyltetrahydrofolate5-Methyl-THFME561830-C00440-460.1939
5-Methylthioadenosine5'-MethylthioadenosineME561831-C00170-298.0968
7,8-Dihydrobiopterin7,8-DihydrobiopterinME561832-C02953-240.1091
AdenineAdenineME561833-C00147-136.0618
AdenosineAdenosineME561834-C00212-268.1040
ADMADimethylarginineME561835-C03626-203.149
AlaAlanineME561836-C00041,C00133,C01401-90.0550
Ala-AlaAla-AlaME561837-C00993-161.0921
AllantoinAllantoinME561838-C01551-159.0513
alpha-AminoadipateAminoadipic acidME561839-C00956-162.0761
alpha-LipoamideLipoamideME561840-No ID-206.0668
Alpha-MethylserineAlpha-MethylserineME561841-C02115-120.0655
ArgArginineME561842-C00062,C00792-175.1190
AsnAsparagineME561843-C00152,C01905,C16438-133.0608
AspAspartic acidME561844-C00049,C00402,C16433-134.0448
beta-Alabeta-AlanineME561845-C00099-90.0550
BetaineBetaineME561846-C00719-118.0863
Betaine aldehyde (+H2O)Betaine aldehydeME561847-C00576-120.102
CadaverineCadaverineME561848-C01672-103.1230
CarnitineCarnitineME561849-C00318,C00487,C15025-162.1130
CarnosineCarnosineME561850-C00386-114.0606
CholineCholineME561851-C00114-104.1075
CitrullineCitrullineME561852-C00327-176.1030
CreatineCreatineME561853-C00300-132.0768
CreatinineCreatinineME561854-C00791-114.0662
CyclohexylamineCyclohexylamineME561855-C00571-100.1121
CysCysteineME561856-C00097,C00736,C00793-122.0270
CystathionineCystathionineME561857-C00542,C02291-223.0747
Cysteine-glutathione disulphide -Divalent-ME561858-C05526-214.0512
CystineCystineME561859---241.0311
CytidineCytidineME561860-C00475-244.0928
CytosineCytosineME561861-C00380-112.0505
D-2-aminobutyrate-ME561824-C02261-104.0706
DihydrouracilDihydrouracilME561862-C00429-115.0502
Ethanolamine phosphatePhosphoethanolamineME561863-C00346-142.0264
GABAgamma-Aminobutyric acidME561864-C00334-104.0706
gamma-Butyrobetaine3-DehydroxycarnitineME561865-C01181-146.1181
gamma-Glu-cysgamma-GlutamylcysteineME561866-C00669-251.0696
gamma-Guanidinobutyrate4-Guanidinobutanoic acidME561867-C01035-146.0924
GlnGlutamineME561868-C00064,C00303,C00819-147.0764
GluGlutamic acidME561869-C00025,C00217,C00302-148.0604
Glu-GluGlu-GluME561870-C01425-277.1030
Glutathione(ox)Oxidized glutathioneME561871-C00127-307.0833
Glutathione(red)GlutathioneME561872-C00051-308.0911
GlyGlycineME561873-C00037-76.0393
Glycerophosphorylcholinesn-Glycero-3-phosphocholineME561876-C00670-258.1107
Gly-GlyGly-GlyME561874-C02037-133.0608
Gly-LeuGly-LeuME561875-No ID-189.1234
GuanidinoacetateGuanidoacetic acidME561877-C00581-118.0611
GuanidinosuccinateGuanidinosuccinic acidME561878-C03139-176.0666
GuanineGuanineME561879-C00242-152.0567
GuanosineGuanosineME561880-C00387-284.0989
HisHistidineME561881-C00135,C00768,C06419-156.0768
HistamineHistamineME561882-C00388-112.0869
HomoserineHomoserineME561883-C00263-120.0655
HydroxyprolineHydroxyprolineME561884-C01157-132.0655
HypotaurineHypotaurineME561885-C00519-110.0270
HypoxanthineHypoxanthineME561886-C00262-137.0458
IleIsoleucineME561887-C00407,C06418,C16434-132.1019
Imidazole-4-acetateImidazoleacetic acidME561888-C02835-127.0502
InosineInosineME561889-C00294-269.0880
Isobutylamine-ME561890-C02787-74.0964
KynurenineKynurenineME561891-C00328,C01718-209.0921
LeuLeucineME561892-C00123,C01570,C16439-132.1019
LysLysineME561893-C00047,C00739,C16440-147.1128
MetMethionineME561894-C00073,C00855,C01733-150.0583
Methionine sulfoxideMethionine sulfoxideME561895-C02989-166.0532
N6,N6,N6-TrimethyllysineN-6-TrimethyllysineME561906-C03793-189.1598
N8-AcetylspermidineN8-AcetylspermidineME561907-C01029-188.1757
N-AcetylglucosamineN-Acetyl-D-glucosamineME561896-C01132,C00645-222.0972
N-AcetylglucosylamineN-Acetyl-beta-glucosaminylamineME561897-C01239-221.1132
N-AcetylhistidineN-AcetylhistidineME561898-C02997-198.0873
N-AcetylornithineN-AcetylornithineME561899-C00437-175.1077
N-AcetylputrescineN-AcetylputrescineME561900-C02714-131.1179
N-AcetylvalineN-AcetylvalineME561901-No ID-160.0968
N-epsilon-AcetyllysineN6-AcetyllysineME561902-C12989-189.1234
N-gamma-EthylglutamineN(5)-Ethyl-glutamineME561903-No ID-175.1077
NicotinamideNiacinamideME561908-C00153-123.0553
N-MethylalanineN-MethylalanineME561904-C02721-104.0706
N,N-DimethylglycineDimethylglycineME561905-C01026-104.0706
o-AcetylcarnitineCAR 2:0ME561909-C02571-204.1236
OphthalmateOphthalmic acidME561910-No ID-290.1347
OrnithineOrnithineME561911-C00077,C00515,C01602-133.0972
PhePhenylalanineME561912-C00079,C02057,C02265-166.0863
PhosphorylcholineCholine phosphateME561913-C00588-184.0739
PipecolatePipecolic acidME561914-C00408-130.0863
ProProlineME561915-C00148,C00763,C16435-116.0706
PterinPterinME561916-C00715-164.0567
PurinePurineME561917-C15587-121.0509
Putrescine(1,4-Butanediamine)PutrescineME561918-C00134-89.1073
PyridoxalPyridoxalME561919-C00250-168.0655
PyridoxaminePyridoxamineME561920-C00534-169.0972
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME561921-C00647-249.0635
RiboflavinRiboflavinME561922-C00255-377.1456
SaccharopineSaccharopineME561927-C00449-277.139
SAHS-AdenosylhomocysteineME561925-C00021-193.0681
SAM+S-AdenosylmethionineME561926-C00019-200.0762
SarcosineSarcosineME561928-C00213-90.0550
SDMASymmetric dimethylarginineME561929-No ID-203.150
SerSerineME561930-C00065,C00716,C00740-106.0499
SerotoninSerotoninME561931-C00780-177.1022
S-LactoylglutathioneS-LactoylglutathioneME561923-C03451-380.1122
S-MethylmethionineS-MethylmethionineME561924-C03172-164.0745
SpermidineSpermidineME561932-C00315-146.1652
SpermineSpermineME561933-C00750-102.1151
TaurineTaurineME561934-C00245-126.0219
TaurocyamineTaurocyamineME561935-C01959-168.044
ThiamineThiamineME561936-C00378-265.1123
Thiamine monophosphateThiamine monophosphateME561937-C01081-345.0786
ThrThreonineME561938-C00188,C00820-120.0655
ThymidineThymidineME561939-C00214-243.0975
ThymineThymineME561940-C00178-127.0502
TrigonellineTrigonellineME561941-C01004-138.0550
Trimethylamine N-oxideTrimethylamine N-oxideME561942-C01104-76.0757
TrpTryptophanME561943-C00078,C00525,C00806-205.0972
TyrTyrosineME561944-C00082,C01536,C06420-182.0812
TyramineTyramineME561945-C00483-138.0913
UracilUracilME561946-C00106-113.0346
UreaUreaME561947-C00086-61.0396
UridineUridineME561948-C00299-245.0768
ValValineME561949-C00183,C06417,C16436-118.0863
XanthineXanthineME561950-C00385-153.0407
XanthosineXanthosineME561951-C01762-285.0830


Analysis: CE NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Hydroxybutyrate2-Hydroxybutyric acidME561952-C05984-103.0401
2-Hydroxyglutarate2-Hydroxyglutaric acidME561953-C02630,C01087,C03196-147.0299
2-Oxobutyrate3-Methyl pyruvic acidME561954-C00109-101.0244
3-(2-Hydroxyphenyl)propionate3-(2-Hydroxyphenyl)propanoic acidME561955-C01198-165.0557
3'-AMP3'-AMPME561956-C01367-346.0558
3-Hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME561957-C03761-161.0455
3-Hydroxybutyrate3-Hydroxybutyric acidME561958-C01089,C03197-103.0401
3-Indoxyl sulfateIndoxyl sulfateME561959-No ID-212.0023
3-PhenyllactatePhenyllactic acidME561960-No ID-165.0557
3-Phosphoglycerate3-Phosphoglyceric acidME561962-C00197-184.9857
3-UreidopropionateUreidopropionic acidME561961-C02642-131.0462
4-Hydroxy-3-methoxymandelateVanillylmandelic acidME561963-No ID-197.0455
4-Methyl-2-oxopentanoateKetoleucineME561964-C00233-129.0557
4-OxopentanoateLevulinic acidME561965-No ID-115.0401
5-OxoprolinePyroglutamic acidME561966-C01879-128.0353
6-Phosphogluconate6-Phosphogluconic acidME561967-C00345-275.0174
Adenosine 3',5'-diphosphateAdenosine 3',5'-diphosphateME561968-C00054-426.0221
AdenylosuccinateAdenylsuccinic acidME561969-C03794-462.0668
AdipateAdipic acidME561970-C06104-145.0506
ADPADPME561971-C00008-426.0221
ADP-glucoseADP-glucoseME561972-C00498,C00325-588.0750
ADP-riboseADP-riboseME561973-C00301-558.0644
AMPAMPME561974-C00020-346.0558
ATPATPME561975-C00002-505.9885
AzelateAzelaic acidME561976-No ID-187.0976
BiotinBiotinME561977-C00120-243.0809
ButanoateButyric acidME561978-C00246-87.0452
CarbamoylaspartateCarbamoylaspartateME561979-No ID-175.0360
CDPCDPME561980-C00112-402.0109
CDP-cholineCDP-cholineME561981-C00307-547.1212
cis-Aconitatecis-Aconitic acidME561982-C00417-173.0092
CitrateCitric acidME561983-C00158-191.0197
CMPCMPME561984-C00055-322.0446
Cysteine sulfinate3-Sulfino-alanineME561985-No ID-152.0023
DHAPDihydroxyacetone phosphateME561986-C00111-168.9908
Ethanolamine phosphatePhosphoethanolamineME561987-C00346-140.0118
F1,6PFructose 1,6-bisphosphateME561988-C00354-338.9888
F6PFructose 6-phosphateME561989-C05345,C00085-259.0224
FADFADME561990-C00016-784.1499
FumarateFumaric acidME561991-C00122-115.0037
G1P (D-Glucose 1-phosphate)-ME561992-C00103-259.0224
G6PGlucose 6-phosphateME561993-C00092-259.0224
GDP-mannoseGDP-mannoseME561994-C00394-604.0699
GlucuronateGlucuronic acidME561995-C00191-193.0354
GlutarateGlutaric acidME561996-C00489-131.0350
Glycerophosphatesn-Glycero-3-phosphateME561997-C00093-171.0064
GlycolateGlycolic acidME561998-C00160-75.0088
GMPGMPME561999-C00144-362.0507
HippurateHippuric acidME562000-C01586-178.0510
IDPIDPME562001-C00104-427.0062
IMPIMPME562002-C00130-347.0398
Isethionate2-HydroxyethanesulfonateME562003-C05123-124.9914
IsocitrateIsocitric acidME562004-C00311-191.0197
LactateLactic acidME562005-C00186,C00256,C01432-89.0244
MalateMalic acidME562006-C00149,C00497,C00711-133.0142
MalonateMalonic acidME562007-C00383-103.0037
MucateGalactaric acidME562008-No ID-209.0303
N-AcetylaspartateN-Acetylaspartic acidME562010-No ID-174.0408
N-Acetyl-beta-alanineN-Acetyl-beta-alanineME562009-No ID-130.0510
N-Acetylglucosamine 1-phosphateN-Acetyl-D-glucosamine 1-phosphateME562011-C04256-300.0490
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME562012-C00357-300.0490
N-AcetylglutamateN-Acetylglutamic acidME562013-C00624-188.0564
N-AcetylleucineN-AcetylleucineME562014-C02710-172.0979
N-AcetylmethionineN-AcetylmethionineME562015-C02712-190.0543
N-AcetylneuraminateN-Acetylneuraminic acidME562016-C00270-308.0987
NAD+NAD+ME562017-C00003-662.1019
NADP+NADP+ME562018-C00006-742.0682
O-PhosphoserineDL-O-PhosphoserineME562019-C01005-184.0017
OrotateOrotic acidME562020-C00295-155.0098
PantothenatePantothenic acidME562021-C00864-218.1034
PEP(Phosphoenolpyruvate)-ME562022-C00074-166.9751
PimelatePimelic acidME562023-C02656-159.0663
PropionatePropionic acidME562024-C00163-73.0295
PyruvatePyruvic acidME562025-C00022-87.0088
Ribulose 1,5-diphosphateRibulose 1,5-bisphosphateME562026-C01182-308.9782
Ru5P(D-Ribulose 5-phosphate)-ME562027-C00199-229.0119
S7P(Sedoheptulose 7-phosphate)-ME562028-C05382-289.0330
SebacateSebacic acidME562029-No ID-201.1132
SuccinateSuccinic acidME562030-C00042-117.0193
TartrateTartaric acidME562031-C00898-149.0092
TaurocholateTaurocholic acidME562032-C05122-514.2844
ThreonateThreonic acidME562033-C01620--
trans-4-Hydroxy-3-methoxycinnamatetrans-Ferulic acidME562034-No ID-193.0506
trans-Aconitatetrans-Aconitic acidME562035-C02341-173.0092
Trehalose 6-phosphateTrehalose 6-phosphateME562036-C00689-421.0753
UDPUDPME562037-C00015-402.9949
UDP-glucoseUDP-glucoseME562038-C00029,C00052-565.0478
UDP-glucuronateUDP-glucuronic acidME562039-C00167-579.0270
UDP-N-acetylglucosamineUDP-N-acetylglucosamineME562040-C00203,C00043-606.0743
UMPUMPME562041-C00105-323.0286
UrateUric acidME562042-C00366-167.0211
XMP(Xanthosine 5'-phosphate)-ME562043-C00655-363.0347


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