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Analysis: ESI positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
L-ORNITHINEOrnithineME7007396262C000770.69133.0974
D-GLUCOSAMINE 6-PHOSPHATEGlucosamine 6-phosphateME700727440997C003520.71260.0531
D-GLUCOSE-6-PHOSPHATEGlucose 6-phosphateME7007285958C000920.71261.0373
SPERMIDINESpermidineME7007531102C003150.71146.1654
PUTRESCINEPutrescineME7007521045C001340.7389.108
SPERMINESpermineME7007541103C007500.75203.2233
L-HISTIDINOLL-HistidinolME700736165271C008600.76142.0976
AGMATINE SULFATEAgmatineME700715199C001790.78131.1294
ArginineArginineME7007176322C000620.78175.1192
D-(+)-GLUCOSAMINEGlucosamineME700726441477C083490.78180.0869
GlutamineGlutamineME7007305961C003030.78147.0765
MANNOSEMannoseME70074118950C001590.78203.0528
PHOSPHOCHOLINECholine phosphateME700750135437-0.78184.0736
ThreonineThreonineME7007556288C001880.78120.0659
ALPHA-AMINOADIPATEAminoadipic acidME700716469C009560.79162.0761
DIETHANOLAMINEDiethanolamineME7007298113C067720.8106.0868
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70074622880C122690.8148.0605
4-AMINOBUTANOATEgamma-Aminobutyric acidME700765119C003340.82104.0712
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME700743439197C002700.82310.1132
D-(-)-ARABINOSEArabinoseME70072566308-0.83173.0422
GLYCEROLGlycerolME700731753C001160.84115.037
BETAINEBetaineME700718247C007190.87118.0867
N-ACETYL-D-GALACTOSAMINEN-Acetyl-D-galactosamineME70074235717C011320.88244.0793
ProlineProlineME700751145742C164350.91116.0711
CYTOSINECytosineME700724597C003800.95112.0509
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME700769535C012340.96102.0557
Creatine-D3CreatineME700721--0.97135.096
CreatinineCreatinineME700722588C007911.04114.0666
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME70076696215C028351.06127.0505
CMPCMPME7007206131C000551.13324.0591
UMPUMPME7007616030C001051.28325.0434
N-ACETYLPUTRESCINEN-AcetylputrescineME700744122356C027141.29131.1182
LysoPC(20:4(8Z,11Z,14Z,17Z))LPC 20:4(8Z,11Z,14Z,17Z)*ME70074053480469-13.65544.3376
URACILUracilME7007621174C001061.52113.035
L-METHIONINEMethionineME7007386137C000731.54150.0585
3'-CMP3'-CMPME7007686131C058221.65324.0591
GUANINEGuanineME700733764C002421.68152.0567
AdenineAdenineME700712190C001471.69136.0621
ADENOSINE 5'-MONOPHOSPHATEAMPME7007146083C000201.78348.0701
NICOTINAMIDENiacinamideME700745936C001531.78123.0557
CYTIDINECytidineME7007236175C004751.84244.0929
5-OXO-L-PROLINEPyroglutamic acidME7007677405C018791.94130.0502
GMPGMPME7007326804C001442.04364.0652
HYPOXANTHINEHypoxanthineME700735790C002622.17137.046
UROCANATEUrocanic acidME7007641549103-2.23139.0505
L-IsoleucineIsoleucineME7007376306C164342.48132.1021
NORLEUCINENorleucineME70074721236C019332.92132.1021
URIDINEUridineME7007636029C002993.04267.0589
TyrosineTyrosineME7007606057C015363.74182.0813
AdenosineAdenosineME70071360961C002126268.1041
GuanosineGuanosineME7007346802C003876.38284.0987
PhenylalaninePhenylalanineME7007486140C020576.53166.0866
Phenylalanine-HCOOH-ME700749-C02057-COOH6.53120.0811
TryptophanTryptophanME7007576305C008067.79205.0973
Tryptophan-2,3,3-D3TryptophanME700758--7.79208.1161
Tryptophan-2,3,3-D3-NH3TryptophanME700759--7.79191.0895
Caffeine-D3CaffeineME70071913001298-7.98198.1065
TRANS-CINNAMATEtrans-Cinnamic acidME700756444539C004239.89149.0597


Analysis: ESI negative ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-Deoxy-D-altro-heptulose 7-phosphate1-Deoxy-D-altro-heptulose 7-phosphateME70080515942876C043590.71273.0379
Boscalid-ME700959213013C185470.71341.0254
D-myo-Inositol 1,2-cyclic phosphateInositol cyclic phosphateME701027122331C042990.71241.0113
Glucose 6-phosphate/Fructose 6-phosphateGlucose 6-phosphateME701067-C000850.71259.022
3S-bromobutanoic acid-ME700876637089-0.72164.9559
D-(-)-3-PHOSPHOGLYCERIC ACID3-Phosphoglyceric acidME700993724C005970.72184.9846
HydroxymethylphosphonateHydroxymethylphosphonic acidME70108775795C064550.72110.984
Phosphonic acid-ME7011443084169C067010.7380.9734
Aspartic acidAspartic acidME7009475960C164330.74132.029
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME701029439167C001170.74229.0116
D-SORBITOLSorbitolME701030453C007940.77181.0708
Glucose/Fructose [M+Cl]-HexoseME701068-C00293/C014960.77215.0319
Glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME701076439964C032740.78245.043
2,3-DimethylmaleateDimethyl maleateME7008123032309C009220.79143.0336
2-Hydroxy-2,4-pentadienoate_R12-Hydroxypenta-2,4-dienoic acidME70083254675827C005960.79113.023
2-Oxobutanoate_R13-Methyl pyruvic acidME70084958C001090.79101.0231
5-Acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME700896108214C163650.79225.0613
Acrylic acidAcrylic acidME7009256581C005110.7971.0124
ArginineArginineME7009456322C000620.79173.1032
D-Erythrose_R2ErythroseME70101094176C017960.79119.0337
GlutamineGlutamineME7010695961C003030.79145.0608
Lichenin_R1LicheninME701104-C004780.79161.0444
MYO-INOSITOLMyo-inositolME701109892C001370.79179.0553
ThreonineThreonineME7011886288C001880.79118.0495
4'-Methoxychalcone-ME700891641818-0.8237.0912
Glutarate_R1Glutaric acidME701070743C004890.8131.0338
Propanoyl phosphatePropanoyl phosphateME7011531034C028760.8152.9943
Nifuradene-ME7011239568055C192720.81223.0454
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70112422880C122690.81146.0447
FenamiphosFenamiphosME70104831070C186590.82302.1005
2,5-Dioxopentanoate_R2-ME70081621872870C004330.83129.018
9-Hydroxybenzo[a]pyrene-4,5-oxide-ME700922115064C148540.83283.0777
D-Arabinono-1,4-lactoneD-Arabinono-1,4-lactoneME70099817723C006520.83147.0286
D-Glucono-1,5-lactoneGluconolactoneME7010147027C001980.83177.0396
GLUCONIC ACIDGluconic acidME70106610690C002570.83195.05
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME701117439197C002700.83308.0988
Dihydrolipoate(R)-Dihydrolipoic acidME701022421C021470.85207.0503
Hydroiodic acid-ME70108624841C055900.85126.9037
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME701114439281-0.85256.0593
Antimony trichloride-ME70094224814C152350.86224.803
D-(-)-ARABINOSEArabinoseME70099466308-0.86149.0444
(+)-Luguine-ME700770442317C095750.87334.0754
Adenosine_R1AdenosineME70092860961C002120.88266.0878
N-ACETYL-D-GLUCOSAMINEN-Acetyl-D-glucosamineME701112439174C001400.88220.0824
GLYCERATEGlyceric acidME701075439194C002580.89105.018
Monomethyl sulfateMethyl sulfateME7011086412C027040.89110.9743
Fructoselysine 6-phosphateFructoselysine 6-phosphateME70105350909832C164890.92387.1145
Inosine_R2InosineME7010926021C002940.93267.0724
FMNFMNME701052643976C000610.95455.1015
SUCROSESucroseME7011825988C000890.95341.1083
UDP-N-acetyl-alpha-D-glucosamineUDP-N-acetylglucosamineME70119716667373C000430.96606.0742
alpha,beta-Didehydrotryptophanalpha,beta-DidehydrotryptophanME7009355280990C067320.97201.0677
Creatine-D3CreatineME700986--0.97133.0798
EDTA_R1Edetic acidME7010316049C002840.98291.0836
Cys-GlyCys-GlyME70099165270C014191177.0331
2-deoxy-D-galactose (fructose/glucose)-ME700821--1.01163.0602
9-Oxononanoic acid9-Oxo-nonanoic acidME70092375704C1632210.1171.1015
4-Hydroxybenzoate_R14-Hydroxybenzoic acidME700886135C0015610.13137.023
Chrysoidine free base_R2-ME70097010317C1461710.19211.097
Potassium bicarbonate-ME701152516893C186061.0298.9476
5-oxo-7-octenoic acid_R25-Oxo-7-octenoic acidME7009085312943-10.32155.0701
Ethyl (R)-3-hydroxyhexanoate_R4Ethyl (R)-3-hydroxyhexanoateME701039440150C0386410.37159.1014
5-Oxo-1,2-campholide_R35-Oxo-1,2-campholideME700906439864C0295210.39181.0859
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME701107439447C0122310.39213.1128
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate3-Hydroxy-2-methylpyridine-4,5-dicarboxylateME70086854683777C0460410.43196.0245
Furfural diethyl acetal_R1-ME70105483553C1428010.44169.0859
4-Nitrophenol4-NitrophenolME700893980C0087010.48138.0184
Zingerone_R2ZingeroneME70120531211C1749710.55193.086
Chrysoidine free base_R1-ME70096910317C1461710.56211.097
Undecanedioic acidUndecanedioic acidME70120015816-10.56215.1284
Butopyronoxyl-ME70096110760C1914210.57225.1126
Phenyl acetatePhenyl acetateME70114131229C0054810.6135.0438
2-hydroxy pelargonic acid-ME7008295282897-10.61173.1173
3,5,6,7,2',3',4'-Heptahydroxyflavone-ME70085714376433-10.66333.0224
5-Oxo-1,2-campholide_R15-Oxo-1,2-campholideME700904439864C0295210.68181.0859
TransfluthrinTransfluthrinME701193656612C134101.07369.0052
L-2,3-Dihydrodipicolinate-ME7010975460228C0334010.7168.0293
Traumatic acid_R2Traumatic acidME7011955283028C1630810.72227.1283
8-Azaadenosine_R28-AzaadenosineME70091896410C1126510.77267.087
Enhydrin_R2-ME7010355281441C0940510.77463.161
AmitroleAmitroleME7009381639C112611.0883.0349
(R)-MALATED-Malic acidME70078592824C004971.08133.0129
Euparotin acetate_R1Euparotin acetateME7010455281456C0943510.81417.1554
ScytaloneScytaloneME7011713477029C0077910.89193.0496
2-Isopropylmaleate_R4IsopropylmaleateME7008435280533C0263110.91157.0495
12-Hydroxydodecanoic acid_R212-Hydroxy lauric acidME70079779034C0831711.03215.1643
Decarbamoylsaxitoxin_R1-ME70099924941628C2002111.09255.1214
CI Basic red 9-ME70097211292C192101.11322.1138
Dodecanedioic acidDodecanedioic acidME70102812736C0267811.11229.144
3E,5E-tridecadienoic acid_R23E,5E-Tridecadienoic acidME7008675312396-11.13209.1541
4-Heptyloxyphenol_R14-HeptyloxyphenolME70088325641C1423611.13207.1383
Ferimzone_R2FerimzoneME7010509013425C1857911.13253.1445
Tetraneurin A_R2Tetraneurin AME701186174868C0955911.13321.1318
9,12,13-TriHOME_R19,12,13-TriHOMEME7009209858729C1483311.15329.2333
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME700888127C0064211.16151.039
2,4-Dinitrophenol2,4-DinitrophenolME7008141493C0249611.23183.0037
L-Cladinose_R2L-CladinoseME7011005460588C1191711.23175.0964
3-Oxododecanoic acid_R23-Oxododecanoic acidME700875439717C0236711.25213.1489
5-Oxo-1,2-campholide_R25-Oxo-1,2-campholideME700905439864C0295211.26181.0858
Coniferyl alcohol_R1Coniferyl alcoholME7009821549095C0059011.27179.0706
2''-O-Galloylisovitexin-ME70084744257729-11.28583.1101
Dexamethasone sodium phosphate-ME70101316961C0817511.28515.122
SakuraninSakuraninME701167348162C1739111.28447.1341
CMPCMPME7009806131C000551.13322.044
N-ACETYL-DL-SERINEN-AcetylserineME701113352294-1.13146.0447
Euparotin acetate_R2Euparotin acetateME7010465281456C0943511.3417.1554
2-methyl-dodecanedioic acid_R2-ME7008469543654-11.31243.1601
3,5-Dinitroguaiacol-ME70085814345197C1710111.35213.0147
ChinomethionatQuinomethionateME70096617109C1451411.35232.985
N-Acetyl-L-leucineN-AcetylleucineME70111675619C0271011.38172.0968
ADP_R1ADPME7009316022C000081.14426.022
N-Benzoyl-4-methoxyanthranilate-ME7011209548581C0420811.43270.0782
2-hydroxy-10-undecenoic acid_R2-ME7008315312742-11.45199.1334
2,4-Dichlorobenzoate2,4-Dichlorobenzoic acidME7008134294268C0667011.46188.9507
Enhydrin_R1-ME7010345281441C0940511.47463.161
Euparotin acetate_R3Euparotin acetateME7010475281456C0943511.47417.1555
2-hydroxy-tridecanoic acid_R2-ME7008385282901-11.49229.1802
Cyanuric acidCyanuric acidME7009897956C065541.15128.0089
NidificeneNidificeneME70112214865953C1711611.5394.9762
Apiole_R1ApioleME70094310659C1042911.55221.0814
2,3-Dihydroxycyclopentaneundecanoic acid-ME700810243756C1498711.56285.2072
Dichotosin_R2DichotosinME70101744257198-11.56447.1654
PhenazopyridinePhenazopyridineME7011394756C0742911.56212.0921
2-methyl-dodecanedioic acid_R1-ME7008459543654-11.62243.1601
1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferr...-ME700790--11.64385.0879
Diisopropyl phthalate-ME70102311799C1446811.64249.1133
Paeoniflorigenone-ME701129133475C1745311.64317.1009
2-Methylaminoadenosine-ME700844439946C0321811.65295.1169
DehydrovomifoliolDehydrovomifoliolME701003688492C0253311.65221.118
Traumatic acid_R1Traumatic acidME7011945283028C1630811.66227.1283
Coniferyl alcohol_R2Coniferyl alcoholME7009831549095C0059011.73179.0706
2-hydroxy hendecanoic acid_R2-ME7008285282899-11.74201.1489
3-(2-Hydroxyphenyl)propanoate_R13-(2-Hydroxyphenyl)propanoic acidME7008546930705C0119811.77165.0548
4-Heptyloxyphenol_R34-HeptyloxyphenolME70088525641C1423611.77207.1383
9,12,13-TriHOME_R29,12,13-TriHOMEME7009219858729C1483311.77329.2333
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate-ME700957440386C0456111.77207.1021
2,3-Dihydroxy-p-cumate-ME70081154675852C0658011.79195.0655
3E,5E-tridecadienoic acid_R13E,5E-Tridecadienoic acidME7008665312396-11.79209.1542
Ferimzone_R1FerimzoneME7010499013425C1857911.79253.1445
Tetraneurin A_R1Tetraneurin AME701185174868C0955911.79321.1317
ADP-riboseADP-riboseME700933192C003011.18558.0642
(6S,9R)-Vomifoliol_R2(6S,9R)-VomifoliolME7007765280462C0176011.8223.1332
DithranolAnthralinME7010252202C0683111.83225.055
PS(17:0/0:0)LPS 17:0/0:0*ME701156--11.87510.2827
Decarbamoylsaxitoxin_R2-ME70100024941628C2002111.89255.1233
5-Guanidino-2-oxopentanoate2-OxoarginineME700898558C037711.19172.0716
Granisetron_R2-ME7010813510C0702311.9311.1863
(2E)-hexenedioylcarnitine-ME700774--11.92286.13
AL-321-ME700934194620C1730311.92354.1174
Purine mononucleotide-ME701163444450C0532511.92331.0426
Succinic anhydrideSuccinic anhydrideME7011817922C1952411.9299.0074
10,16-Dihydroxyhexadecanoic acid_R3-ME700794441449C0828511.99287.2224
HercynineHercynineME7010845459798C0557512197.1173
3-Oxododecanoic acid_R13-Oxododecanoic acidME700874439717C0236712.01213.1489
Dichotosin_R1DichotosinME70101644257198-12.02447.1654
2S-Hydroxytetradecanoic acid_R22-Hydroxymyristic acidME700853656737C1379012.03243.1961
AbscisateAbscisic acidME7009245280896C0608212.05263.129
Catechin 5,7,3'-trimethyl ether-ME70096311067541-12.05331.1155
2-hydroxy hendecanoic acid_R1-ME7008275282899-12.14201.1489
Salvinorin A-ME701170128563C2019612.18431.1701
Thymyl acetate_R2Thymol acetateME70119068252C0990912.2191.1067
4-Chlorophenoxyacetate-ME7008803794534C0708812.22185
Cucurbic acid_R1Cucurbic acidME7009875281159C0848212.23211.1334
Gibberellin A19_R1-ME70106225200921C0203412.24361.163
Phytuberin_R2PhytuberinME701147442387C0970912.24293.1757
PS(16:1(9Z)/0:0)PS 16:1(9Z)/0:0ME701155--12.26494.252
3-(2-Hydroxyphenyl)propanoate_R23-(2-Hydroxyphenyl)propanoic acidME7008556930705C0119812.27165.0548
BotrydialBotrydialME700960185781C0962212.3309.171
ChaparrinoneChaparrinoneME70096573154C0875712.3377.1575
PS(19:1(9Z)/0:0)PS 19:1(9Z)/0:0ME701159--12.31536.299
4-Heptyloxyphenol_R24-HeptyloxyphenolME70088425641C1423612.33207.1383
Dichotosin_R3DichotosinME70101844257198-12.36447.1654
2-hydroxy-pentadecanoic acid_R1-ME7008345282903-12.37257.2117
Decarbamoylsaxitoxin_R3-ME70100124941628C2002112.37255.1235
10,16-Dihydroxyhexadecanoic acid_R1-ME700792441449C0828512.39287.2223
10-Oxodecanoate10-Oxodecanoic acidME70079519734156C0221712.46185.1176
Flavanone 7-O-beta-D-glucoside-ME701051440195C0400712.48401.1229
HistidylleucineHis-LeuME701085189008C0501012.48267.1439
OROTATEOrotic acidME701127967C002951.25155.0088
Artonol CArtonol CME70094610839101-12.51499.1713
Aspulvinone HAspulvinone HME70094825245780C0200812.51431.1832
4,4'-Diaminostilbene dihydrochloride_R2-ME70087811954176C1545212.53281.0625
(6S,9R)-Vomifoliol_R1(6S,9R)-VomifoliolME7007755280462C0176012.57223.1331
Cucurbic acid_R2Cucurbic acidME7009885281159C0848212.6211.1334
(9R,10R)-Dihydroxyoctadecanoic acid_R39,10-Dihydroxystearic acidME70077912235228C0831412.61315.2536
Terpendole G-ME70118410411534C2058612.65450.2622
CerP(d18:1/2:0)CerP 18:1;O2/2:0ME70096415199918-12.66420.2498
Lasiocarpine-ME7010986321388C1034112.66410.2221
Gemfibrozil_R2GemfibrozilME7010613463C0702012.67249.1494
PS(19:0/0:0)LPS 19:0/0:0ME701158--12.71538.316
Thymyl acetate_R1Thymol acetateME70118968252C0990912.71191.1067
ChymostatinChymostatinME700971443119C1130812.72606.3019
2-hydroxy-10-undecenoic acid_R1-ME7008305312742-12.73199.1334
14-DihydroxycornestinCornexistinME7008005281160C0848312.74307.1163
4-keto pentadecanoic acid-ME7008905282993-12.75255.1959
12-Hydroxydodecanoic acid_R112-Hydroxy lauric acidME70079679034C0831712.77215.1643
PC(15:1(9Z)/0:0)_R3PC 15:1(9Z)/0:0ME701134--12.78478.2944
Zingerone_R1ZingeroneME70120431211C1749712.79193.086
3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone_R1-ME70086311111982-1.28391.0159
UMP_R1UMPME7011986030C001051.28323.0287
Granisetron_R1-ME7010803510C0702312.8311.1866
2-Ethylhexyl phthalate_R2Monoethylhexyl phthalic acidME700823-C0334312.81277.1442
Ethyl(E,Z)-decadienoate-ME7010445281162C0848612.87195.1379
10,16-Dihydroxyhexadecanoic acid_R2-ME700793441449C0828512.88287.2223
(9R,10R)-Dihydroxyoctadecanoic acid_R29,10-Dihydroxystearic acidME70077812235228C0831412.89315.2533
Gibberellin A19_R2-ME70106325200921C0203412.89361.1636
Phytuberin_R1PhytuberinME701146442387C0970912.89293.1757
2-hydroxy-tridecanoic acid_R1-ME7008375282901-12.99229.1802
1,6-Naphthalenedisulfonic acidNaphthalene-1,6-disulfonic acidME70079110676C161931.3286.9696
1-Hydroxy-2-naphthoate1-Hydroxy-2-naphthoateME7008076844C032031.3187.0412
6-(2-Chloroallylthio)purine-ME7009123247797C153971.3224.9989
GDPGDPME7010598977C000351.3442.0173
GLYCERALDEHYDEGlyceraldehydeME701074751C021541.389.0228
Sodium citrate-ME7011766224C132491.3292.9865
4,4'-Diaminostilbene dihydrochloride_R1-ME70087711954176C1545213.01281.0625
PE(18:2(9Z,12Z)/0:0)PE 18:2(9Z,12Z)/0:0*ME701136--13.01476.2787
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclop...-ME7008995282868-13.02353.2001
DehydrojuvabioneDehydrojuvabioneME70100285259C0965713.06263.1654
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-...-ME700809256418C1505013.07379.1555
(9R,10R)-Dihydroxyoctadecanoic acid_R19,10-Dihydroxystearic acidME70077712235228C0831413.07315.2535
IbutilideIbutilideME70108960753C0775313.07383.241
PS(20:4(5Z,8Z,11Z,14Z)/0:0)PS 20:4(5Z,8Z,11Z,14Z)/0:0*ME701161--13.07544.2645
PS(18:1(9Z)/0:0)PS 18:1(9Z)/0:0ME701157--13.08522.2844
D-Erythrose_R4ErythroseME70101294176C017961.31119.0337
PG(18:1(9Z)/0:0)PG 18:1(9Z)/0:0ME701138--13.16509.2889
PC(15:1(9Z)/0:0)_R2PC 15:1(9Z)/0:0ME701133--13.18478.2941
Calcium salicylate-ME700962517068C1960013.25313.0052
Gibberellin A19_R3-ME70106425200921C0203413.26361.1636
Phytuberin_R3PhytuberinME701148442387C0970913.27293.1756
6-BenzylaminopurineCytokinin BME70091362389C1126313.32224.0925
6-Paradol1-(4-Hydroxy-3-methoxyphenyl)-3-decanoneME70091494378C1048213.36277.1805
16-Hydroxypalmitate_R1Juniperic acidME70080210466C1821813.38271.228
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_R2(9Z)-(7S,8S)-Dihydroxyoctadecenoic acidME7007815281030C0735513.39313.2383
2-hydroxy-tridecanoic acid_R3-ME7008395282901-13.41229.1802
PE(20:3(8Z,11Z,14Z)/0:0)PE 20:3(8Z,11Z,14Z)/0:0*ME701137--13.42502.2932
Gibberellin A19_R4-ME70106525200921C0203413.43361.1659
L-Tyrosine methyl esterMethyl tyrosinateME70110670652C0340413.45194.0815
PC(15:1(9Z)/0:0)_R1PC 15:1(9Z)/0:0ME701132--13.53478.2941
PS(20:3(8Z,11Z,14Z)/0:0)PS 20:3(8Z,11Z,14Z)/0:0*ME701160--13.53546.2814
13(S)-HPOT_R113S-HpOTrEME7007985497123C0478513.65309.2072
2-hydroxy-pentadecanoic acid_R2-ME7008355282903-13.65257.2118
PS(21:0/0:0)LPS 21:0/0:0ME701162--13.65566.3456
2-Ethylhexyl phthalate_R1Monoethylhexyl phthalic acidME700822-C0334313.66277.1442
Bakkenolide A_R2Bakkenolide AME700953442173C0935013.7233.1545
Norethindrone acetate_R1Norethisterone acetateME7011255832C0815213.72339.1996
7-oxo-11E-Tetradecenoic acid-ME70091544256505-13.74239.165
Endothal-disodium-ME7010338519C1872413.76229.0091
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME700889128C036801.38155.0449
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_R1(9Z)-(7S,8S)-Dihydroxyoctadecenoic acidME7007805281030C0735513.81313.2388
ADP_R2ADPME7009326022C0000813.88426.0264
Imazosulfuron-ME70109092433C1844313.89411.0316
Xanthosine 5'-phosphateXMPME70120373323C0065513.89363.0315
5-O-Methylembelin5-O-MethylembelinME700903171489C1037313.9307.1945
PC(16:0/5:0(CHO))-ME701135--13.93592.3612
13(S)-HPOT_R213S-HpOTrEME7007995497123C0478513.98309.2072
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R...(1R,2R)-3-Oxo-2-pentyl-cyclopentanehexanoic acidME70077216061079-14.02267.1967
2S-Hydroxytetradecanoic acid_R12-Hydroxymyristic acidME700852656737C1379014.02243.1961
2-Oxooctadecanoic acid2-Oxo-octadecanoic acidME700851439332C0086914.03297.243
Bakkenolide A_R3Bakkenolide AME700954442173C0935014.06233.1545
Norethindrone acetate_R2Norethisterone acetateME7011265832C0815214.06339.1996
NevirapineNevirapineME7011214463C0726314.12265.1079
RishitinRishitinME701166108064C0971514.12221.1539
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R...(1R,2R)-3-Oxo-2-pentyl-cyclopentanehexanoic acidME70077116061079-14.17267.1966
Prostaglandin H2PGH2ME701154445049C0042714.23351.2211
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME70086986C0063214.25152.0342
Bakkenolide A_R1Bakkenolide AME700952442173C0935014.33233.1545
(R)-2-Hydroxystearate_R12-Hydroxystearic acidME70078321145040C0304214.44299.2594
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R...(1R,2R)-3-Oxo-2-pentyl-cyclopentanehexanoic acidME70077316061079-14.46267.1966
Dinoseb2-(1-Methylpropyl)-4,6-dinitrophenolME7010246950C1430214.46239.0668
PC(15:0/0:0)LPC 15:0/0:0ME701130--14.58480.3096
(R)-2-Hydroxystearate_R22-Hydroxystearic acidME70078421145040C0304214.58299.2594
2-Ethylhexyl phthalate_R3Monoethylhexyl phthalic acidME700824-C0334314.71277.1442
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid8R-HODEME7007825281117C0831814.74295.2276
GossypinGossypinME7010795281621C1005114.96479.0814
16-Dehydroprogesterone16,17-DidehydroprogesteroneME700801101964C0320714.98311.2019
DichloroacetateDichloroacetic acidME70101525975C111491.5126.9346
Gemfibrozil_R1GemfibrozilME7010603463C0702015.07249.1497
16-Hydroxypalmitate_R2Juniperic acidME70080310466C1821815.19271.228
16-Oxo-palmitate-ME70080415931626C1961415.25269.212
FurmecycloxFurmecycloxME70105843359C1891215.38250.1449
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME70111565065C010421.54174.0397
Nalbuphine_R2NalbuphineME7011195311304C0725115.59356.187
Deoxyribose_R1DeoxyriboseME7010045460005C018011.58133.0493
LeupeptinLeupeptinME701101189069C0159115.88425.2912
Nalbuphine_R1NalbuphineME7011185311304C0725116.03356.187
5''-Phosphoribostamycin-ME70091170678656C1800416.37533.1822
3'-CMP3'-CMPME7008656131C058221.65322.0441
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-ph...PE 16:0_18:1ME70080659834030C1387716.61716.5206
GUANINEGuanineME701082764C002421.68150.0409
PC(15:0/18:2(9Z,12Z))PC 15:0/18:2(9Z,12Z)*ME701131--16.9742.5365
GLUTATHIONEGlutathioneME701073124886C000511.7306.0763
D-Erythrose_R3ErythroseME70101194176C017961.71119.0337
Adenine_R1AdenineME700926190C001471.77134.0459
ADENOSINE 5'-MONOPHOSPHATEAMPME7009306083C000201.79346.0553
Chloroacetic acid-ME700967300C067551.8192.9734
CYTIDINECytidineME7009926175C004751.84242.0777
N-Acetyl-4-O-acetylneuraminate-ME701111440197C040151.86350.1096
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME700882500C010351.87144.0765
5-OXO-L-PROLINEPyroglutamic acidME7009107405C018791.93128.034
INOSINE 5'-PHOSPHATEIMPME7010938582C001301.94347.0395
3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone_R2-ME70086411111982-2.03391.016
Shikimate_R2Shikimic acidME7011748742C004932.03173.0444
Clionamide-ME70097923424664C170922.04430.0385
Copper gluconate_R1-ME70098410692C122782.04452.0208
GMP_R1GMPME7010776804C001442.04362.051
UMP_R2UMPME7011996030C001052.04323.0287
HYPOXANTHINEHypoxanthineME701088790C002622.18135.03
Oxaloglutarate2-Oxaloglutaric acidME701128440718C055332.18203.018
PyridoxalPyridoxalME7011641050C002502.2166.0498
ThreonateThreonic acidME7011875460407C016202.25135.0285
Deoxyribose_R2DeoxyriboseME7010055460005C018012.31133.0493
CITRAMALATECitramalic acidME7009781081C008152.32147.0286
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME70093611671-2.33103.0386
D-Erythrose_R1ErythroseME70100994176C017962.33119.0337
2-Dehydro-D-xylonate(3S,4R)-3,4,5-Trihydroxy-2-keto-valeric acidME700820439852C029282.36163.0237
(S)-MalateMalic acidME700789222656C001492.36133.0129
SUCCINATESuccinic acidME7011801110C000422.4117.018
AMP_R1AMPME7009396083C000202.86346.0553
(R)-Mevalonate_R3Mevalonic acidME7007885288798C004182.88147.0649
Radium-226-ME7011659877911C164562.97225.0165
L-Homocystine_R2HomocystineME701103439579C018173.04267.0476
sn-Glycero-3-phospho-1-inositolsn-Glycero-3-phosphoinositolME70117545480545C012253.05333.057
URIDINEUridineME7012016029C002993.05243.0622
UrocanateUrocanic acidME7012021549103C007853.4137.0344
GMP_R2GMPME7010786804C001443.64362.051
Copper gluconate_R2-ME70098510692C122783.65452.0206
2,5-Dioxopentanoate_R1-ME70081521872870C004333.87129.018
(R)-Mevalonate_R1Mevalonic acidME7007865288798C004183.96147.0649
2-Aceto-2-hydroxybutanoate_R22-AcetolactateME70081821C006593.97145.0494
5-Hydroxypentanoate_R15-Hydroxyvaleric acidME7009015459830C028044.36117.0543
3-Methyl-2-oxobutanoic acid_R1Ketoisovaleric acidME70087249C001414.59115.0386
Glutarate_R3Glutaric acidME701072743C004895.04131.0337
(R)-Mevalonate_R2Mevalonic acidME7007875288798C004185.12147.0649
Lichenin_R2LicheninME701105-C004785.86161.0444
AMP_R2AMPME7009406083C000205.92346.0553
2-Hydroxy-2,4-pentadienoate_R22-Hydroxypenta-2,4-dienoic acidME70083354675827C005966.01113.0229
Adenosine_R2AdenosineME70092960961C002126.01266.0897
Adenine_R2AdenineME700927190C001476.02134.046
4-Pyridoxate4-Pyridoxic acidME7008946723C008476.05182.0448
5-Hydroxypentanoate_R25-Hydroxyvaleric acidME7009025459830C028046.05117.0543
Inosine_R1InosineME7010916021C002946.27267.0734
Glutarate_R2Glutaric acidME701071743C004896.32131.0338
SulfasalazineSulfasalazineME7011835353980C073166.34397.0637
GuanosineGuanosineME7010836802C003876.38282.0842
2-Oxobutanoate_R23-Methyl pyruvic acidME70085058C001096.41101.023
Pimelate_R2Pimelic acidME701150385C026566.41159.0653
4-Pyridoxolactone4-PyridoxolactoneME700895151228C009716.56164.0342
BenzamideBenzamideME7009552331C098156.56120.044
Shikimate_R1Shikimic acidME7011738742C004936.64173.0444
D-LysopineD-LysopineME701026193187C040206.73217.1189
Pimelate_R3Pimelic acidME701151385C026566.74159.0652
beta-Cymaropyranosebeta-CymaropyranoseME700958441417C082346.85161.0808
Dephospho-CoA3'-Dephospho-CoAME701008444485C008826.85686.1427
2-Isopropylmaleate_R2IsopropylmaleateME7008415280533C026316.99157.0495
D-2-Hydroxyisocaproate_R2D-Leucic acidME700996439960C032647.06131.0701
Dihydro-4,4-dimethyl-2,3-furandione_R32-DehydropantolactoneME70102139C011257.08127.0387
3-Methyl-2-oxobutanoic acid_R2Ketoisovaleric acidME70087349C001417.11115.0386
2-Aceto-2-hydroxybutanoate_R12-AcetolactateME70081721C006597.18145.0496
D-2-Hydroxyisocaproate_R3D-Leucic acidME700997439960C032647.18131.0701
Isosorbide dinitrateIsosorbide DinitrateME7010946883C074567.18235.0195
L-Cladinose_R1L-CladinoseME7010995460588C119177.21175.0964
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME70089270C002337.25129.0545
Dihydro-4,4-dimethyl-2,3-furandione_R22-DehydropantolactoneME70102039C011257.47127.0387
Suberic acid_R2Suberic acidME70117910457C082787.6173.0811
2-Isopropylmaleate_R1IsopropylmaleateME7008405280533C026317.71157.0495
trans-4-Hydroxycyclohexanecarboxylate_R24-Hydroxycyclohexylcarboxylic acidME70119219034555C044047.72143.0702
D-2-Hydroxyisocaproate_R1D-Leucic acidME700995439960C032647.74131.0701
L-Homocystine_R1HomocystineME701102439579C018177.74267.0464
Phenelzine sulfate-ME70114061100C074317.75233.0583
Coenzyme BCoenzyme BME7009815462265C046287.79342.0767
Tryptophan-2,3,3-D3TryptophanME701196--7.79206.1009
2-HYDROXYPHENYLACETIC ACID2-Hydroxyphenylacetic acidME70083611914C019837.81151.039
Dihydro-4,4-dimethyl-2,3-furandione_R12-DehydropantolactoneME70101939C011257.87127.0387
Pimelate_R1Pimelic acidME701149385C026568159.0652
Choline phosphateCholine phosphateME700968135437C005888.03183.0654
cis-1,2-Dihydro-3-ethylcatecholcis-1,2-Dihydro-3-ethylcatecholME700973441155C067278.03139.0752
4-Hydroxybenzoate_R24-Hydroxybenzoic acidME700887135C001568.08137.0231
3,4-Dihydroxyphenylethyleneglycol3,4-DihydroxyphenylglycolME70085691528C055768.1169.0496
Ethyl tiglate_R2Ethyl tiglateME7010435281163C084878.17127.0751
5-Hydroxyindoleacetylglycine5-HydroxyindoleacetylglycineME700900440806C058328.28247.0738
4-COUMARATEcis-p-Coumaric acidME700881637542C067388.29163.039
PhthalatePhthalic acidME7011451017C016068.33165.0181
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME700916173C010928.34186.1124
2-Isopropylmaleate_R3IsopropylmaleateME7008425280533C026318.37157.0495
2-hydroxy enanthoic acid_R12-Hydroxy enanthoic acidME7008252750949-8.38145.0857
N-(6-Aminohexanoyl)-6-aminohexanoate-ME7011105245705C012558.38243.1709
2-Oxo-3-hydroxy-4-phosphobutanoate2-Oxo-3-hydroxy-4-phosphobutanoic acidME70084825245610C060548.42212.9786
Salidroside_R24-Hydroxyphenyl-2-ethylglucopyranosideME701169159278C060468.49299.1134
2-Chloro-1,4-naphthoquinone2-Chloro-1,4-naphthoquinoneME70081913891C037538.5190.9904
Aucubin_R2AucubinME70095091458C097718.5345.1184
5-oxo-7-octenoic acid_R35-Oxo-7-octenoic acidME7009095312943-8.53155.0701
StipitatateStipitatic acidME70117720501C018538.56181.0131
cis-2-Carboxycyclohexyl-acetic acid_R1cis-2-Carboxycyclohexyl-acetic acidME700976656884C141128.57185.0812
karalicin_R1-ME701095--8.59283.1184
Suberic acid_R1Suberic acidME70117810457C082788.68173.0811
trans-4-Hydroxycyclohexanecarboxylate_R14-Hydroxycyclohexylcarboxylic acidME70119119034555C044048.69143.0702
BENZOATEBenzoic acidME700956243C001808.72121.0281
2-hydroxy enanthoic acid_R22-Hydroxy enanthoic acidME7008262750949-8.75145.0857
karalicin_R2-ME701096--8.77283.1184
1-Naphthalenesulfonic acidNaphthalene-1-sulfonic acidME7008086812C162018.78207.0111
4,7-dioxo-octanoic acid4,7-Dioxo-octanoic acidME700879244084-8.88171.0654
Ethyl tiglate_R1Ethyl tiglateME7010425281163C084878.88127.0751
Salidroside_R14-Hydroxyphenyl-2-ethylglucopyranosideME701168159278C060468.88299.1134
Aucubin_R1AucubinME70094991458C097718.9345.1184
Ethyl 3-oxohexanoateEthyl 3-oxohexanoateME701041238498C029758.94157.086
3-hydroxy-dodecanedioic acid_R13-Hydroxy-dodecanedioic acidME70087016663321-8.95245.1394
5-Amino-6-(5'-phosphoribosylamino)uracil-ME700897439462C012688.99353.0485
Cycloheptanecarboxylic acidCycloheptanecarboxylic acidME70099015091C121049.01141.0908
cis-2-Carboxycyclohexyl-acetic acid_R2cis-2-Carboxycyclohexyl-acetic acidME700977656884C141129.04185.0812
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate_R2-ME7009759543088C065799.09197.0811
8-Epiiridotrial glucoside8-Epiiridotrial glucosideME700919155942C116529.13343.1398
alpha-Oxo-benzeneacetic acidPhenylglyoxylic acidME70093711915C021379.2149.0233
8-Azaadenosine_R18-AzaadenosineME70091796410C112659.22267.0847
3,6-dioxo-decanoic acid_R13,6-Dioxo-decanoic acidME7008595312880-9.23199.0967
Furfural diethyl acetal_R2-ME70105583553C142809.23169.0858
Azelaic acidAzelaic acidME7009512266C082619.34187.0965
Phosphoagmatine-ME70114372734288C027269.34209.0788
Ethyl (R)-3-hydroxyhexanoate_R1Ethyl (R)-3-hydroxyhexanoateME701036440150C038649.4159.1014
Furfural diethyl acetal_R3-ME70105683553C142809.41169.0858
3,6-dioxo-decanoic acid_R23,6-Dioxo-decanoic acidME7008605312880-9.47199.0967
PhenylpyruvatePhenylpyruvic acidME701142997C001669.49163.039
Depdecin_R2DepdecinME7010075283267-9.51227.0906
AnisatinAnisatinME700941115121C092949.52327.1088
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate_R1-ME7009749543088C065799.52197.0811
Ethyl 3-(N-butylacetamido)propionate-ME701040104150C188309.56214.1441
3,6-dioxo-decanoic acid_R33,6-Dioxo-decanoic acidME7008615312880-9.58199.0967
Ethyl (R)-3-hydroxyhexanoate_R2Ethyl (R)-3-hydroxyhexanoateME701037440150C038649.63159.1014
Depdecin_R1DepdecinME7010065283267-9.64227.0921
Apiole_R2ApioleME70094410659C104299.65221.0813
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME70086215944652C201999.83237.1128
3-hydroxy-dodecanedioic acid_R23-Hydroxy-dodecanedioic acidME70087116663321-9.89245.1394
Furfural diethyl acetal_R4-ME70105783553C142809.92169.0858
Ethyl (R)-3-hydroxyhexanoate_R3Ethyl (R)-3-hydroxyhexanoateME701038440150C038649.96159.1014
5-oxo-7-octenoic acid_R15-Oxo-7-octenoic acidME7009075312943-9.97155.0701
EDTA_R2Edetic acidME7010326049C002849.97291.0824
Sebacic acidSebacic acidME7011725192C082779.97201.1123


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