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Analysis: ESI Positive mode (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
SuccinimideSuccinimideME10575811439C072731.37100.0399
N-Methyl-2-pyrrolidinone_12-PyrrolidinoneME10548913387C111185.09100.0763
N-Methyl-2-pyrrolidinone_22-PyrrolidinoneME10549013387C111186.64100.0763
CyclohexylamineCyclohexylamineME1048977965C005716.55100.1126
Succinic anhydride_2Succinic anhydrideME1057577922C195242.4101.0238
Succinic anhydride_1Succinic anhydrideME1057567922C195241.19101.0239
5-Valerolactone_15-ValerolactoneME10457010953C022404.24101.0603
5-Valerolactone_25-ValerolactoneME10457110953C022407.17101.0604
CyclohexanolCyclohexanolME1048957966C008542.31101.0967
1-Aminocyclopropane-1-carboxylate_11-Aminocyclopropanecarboxylic acidME104215535C012349.97102.0556
1-Aminocyclopropane-1-carboxylate_21-Aminocyclopropanecarboxylic acidME104216535C012347.92102.0556
HexylamineHexylamineME1051608102C083066.65102.1282
2-Oxobutanoate_23-Methyl pyruvic acidME10432458C001093.13103.0395
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME10464911671-2.27103.0395
2-Oxobutanoate_13-Methyl pyruvic acidME10432358C001091.06103.0396
Pentanoate_1Valeric acidME1055707991C0080312.53103.0757
Pentanoate_3Valeric acidME1055727991C008036.65103.0758
Pentanoate_2Valeric acidME1055717991C008031.55103.0759
N-NitrosodiethylamineN-NitrosodiethylamineME1055015921C144220.76103.0872
CadaverineCadaverineME104785273C016720.68103.1235
Pyruvate_1Pyruvic acidME1056781060C000220.95104.0347
3-AMINOISOBUTANOATE3-Aminoisobutanoic acidME10436664956C051450.98104.0712
4-Hydroxybutanoic acid_14-Hydroxybutyric acidME10447110413C009890.92105.0551
4-Hydroxybutanoic acid_24-Hydroxybutyric acidME10447210413C009892.45105.0552
StyreneStyreneME1057517501C070837.51105.0703
CyanopyrazineCyanopyrazineME10488873172C020181.56106.0394
L-SERINESerineME1052995951C000650.74106.0504
Diethanolamine_2DiethanolamineME1049718113C067729.69106.0867
Diethanolamine_1DiethanolamineME1049708113C067720.92106.087
Aromatic aldehyde_1BenzaldehydeME104693240C001938.12107.0496
Aromatic aldehyde_2BenzaldehydeME104694240C001937.14107.0496
Diethylene glycol_5Diethylene glycolME1049788117C1468910.85107.0706
Diethylene glycol_1Diethylene glycolME1049748117C146898.89107.0707
Diethylene glycol_2Diethylene glycolME1049758117C1468913.74107.0707
Diethylene glycol_3Diethylene glycolME1049768117C1468912.53107.0707
Diethylene glycol_4Diethylene glycolME1049778117C146891.25107.0709
p-Xylene_3p-XyleneME1056667809C067563.12107.086
p-Xylene_1p-XyleneME1056647809C067568.28107.0861
p-Xylene_2p-XyleneME1056657809C067569.19107.0861
3-Fluoro-D-alanine-ME104383439775C026387.81108.0448
N-MethylanilineN-MethylanilineME1054917515C022996.49108.0813
(S)-2-Chloropropanoate-ME1041686999783C206086.38109.0051
CATECHOLPyrocatecholME104801289C000906.74109.0289
p-BenzoquinoneQuinoneME1055564650C004721.93109.029
Benzyl alcohol_1Benzyl alcoholME104733244C005568.42109.0653
Benzyl alcohol_2Benzyl alcoholME104734244C0055610.9109.0653
4-Vinylcyclohexene_1-ME1045087499C193108.5109.1017
4-Vinylcyclohexene_2-ME1045097499C193109.85109.1018
p-Benzosemiquinone-ME10555746173720C023892.93110.0358
2-Aminophenol_32-AminophenolME1042855801C019876.47110.0605
2-Aminophenol_12-AminophenolME1042835801C019871.52110.0606
2-Aminophenol_22-AminophenolME1042845801C019872.66110.0606
Fosetyl-ME1050866328134C184010.1111.0208
CatecholPyrocatecholME104800289C000900.9111.0447
Semicarbazide hydrochlorideSemicarbazideME10572411236C195216.2112.0271
2,5-Dihydroxypyridine_1-ME10425799456C010591.73112.0398
2,5-Dihydroxypyridine_2-ME10425899456C010592.54112.0398
CREATININE_2CreatinineME104873588C007910.89112.0506
Cytosine_1CytosineME104908597C003805.6112.051
Cytosine_2CytosineME104909597C003802.22112.0511
N-Vinyl-2-pyrrolidone_1-ME1055216917C195484.46112.0762
N-Vinyl-2-pyrrolidone_2-ME1055226917C195481.68112.0762
HistamineHistamineME105164774C003886112.0874
HISTAMINEHistamineME105163774C003880.68112.0874
1,1-Dichloroethylene epoxide-ME104182119521C148570.11112.9559
2-Furoate2-Furoic acidME1042925460151C015463.69113.0239
URACILUracilME1058521174C001061.47113.0351
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME10489310434C010667.35113.0601
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME10489410434C010662.88113.0602
1-Pyrroline-2-carboxylate1-Pyrroline-2-carboxylic acidME104228440046C035641.95114.0557
CREATININE_1CreatinineME104872588C007910.96114.0666
epsilon-CaprolactamEpsilon-caprolactamME1050417768C065937.2114.0917
2-Hydroxy-2,4-pentadienoate2-Hydroxypenta-2,4-dienoic acidME10429754675827C005966.24115.0393
5,6-DIHYDROURACILDihydrouracilME104517649C004291.43115.0506
2-Hydroxycyclohexan-1-one_32-Hydroxycyclohexan-1-oneME10430110785C011470.99115.0747
2-Hydroxycyclohexan-1-one_22-Hydroxycyclohexan-1-oneME10430010785C011478.03115.0757
2-Hydroxycyclohexan-1-one_12-Hydroxycyclohexan-1-oneME10429910785C011476.92115.0758
N-Nitrosopiperidine-ME1055057526C192840.88115.0869
2-Heptanone_12-HeptanoneME1042938051C0838010.29115.1121
2-Heptanone_22-HeptanoneME1042948051C083808.27115.1121
ValineValineME1058636287C164361.18116.0709
L-ProlineProlineME105298145742C001482.07116.0711
FumarateFumaric acidME105090444972C001221.34117.0175
METHYLMALONATEMethylmalonic acidME105345487C021702.62117.0188
3-Methyl-2-oxobutanoic acid_1Ketoisovaleric acidME10439949C001411.17117.0548
3-Methyl-2-oxobutanoic acid_2Ketoisovaleric acidME10440049C001416.31117.055
5-Aminopentanamide5-AminopentanamideME104534439358C009900.98117.1027
L-Aspartate 4-semialdehydeAspartate-semialdehydeME105247439235C004411.98118.0504
GUANIDINOACETATEGuanidoacetic acidME105141763C005810.82118.0617
IndoleIndoleME105190798C004638.04118.0655
BETAINEBetaineME104745247C007190.91118.0866
L-ValineValineME1053116287C001832.1118.0867
Succinate_2Succinic acidME1057551110C000425.37119.0341
Succinate_1Succinic acidME1057541110C000422.68119.0342
Benzofuran_1BenzofuranME1047279223C145129.05119.0495
Benzofuran_2BenzofuranME1047289223C145126.75119.0496
5-Hydroxypentanoate_15-Hydroxyvaleric acidME1045505459830C028044.26119.0707
5-Hydroxypentanoate_25-Hydroxyvaleric acidME1045515459830C028045.96119.0707
Flavonol-ME10507611349C014954.16120.0392
L-ThreonineThreonineME1053006288C001881.06120.0659
D-ErythroseErythroseME10494694176C017969.34121.0499
Phenylacetaldehyde_3PhenylacetaldehydeME105591998C006017.49121.065
Phenylacetaldehyde_1PhenylacetaldehydeME105589998C006014.79121.0652
Phenylacetaldehyde_2PhenylacetaldehydeME105590998C006016.26121.0652
Phenylacetaldehyde_4PhenylacetaldehydeME105592998C006018.48121.0652
Cumene_3IsopropylbenzeneME1048847406C143960.81121.1006
Cumene_4IsopropylbenzeneME1048857406C1439615.54121.1015
Cumene_1IsopropylbenzeneME1048827406C1439610.89121.1016
Cumene_2IsopropylbenzeneME1048837406C143969.17121.1016
L-CysteineCysteineME105254594C000974122.0273
BenzamideBenzamideME1047192331C098150.68122.0609
1-Phenylethylamine1-PhenylethanamineME1042257408C024557.2122.0967
Polysulfide-ME105629-C196920.7122.9249
3-Mercaptolactate-ME1043939833951C058232.05123.0115
Benzoate_2Benzoic acidME104726243C001807.17123.0439
Benzoate_1Benzoic acidME104725243C001803.52123.0444
NicotinamideNiacinamideME105472936C001531.68123.0557
Phenylethyl alcohol_32-PhenylethanolME1055976054C058531.5123.0796
Phenylethyl alcohol_12-PhenylethanolME1055956054C058536.87123.0808
Phenylethyl alcohol_22-PhenylethanolME1055966054C058538.87123.0808
PyrazinamidePyrazinamideME1056691046C019566.34124.0507
ortho-Anisidine-ME1055367000C191916.26124.076
2-Hydroxy-1,4-benzoquinone_1-ME104295151011C071036.45125.0236
2-Hydroxy-1,4-benzoquinone_2-ME104296151011C071038.73125.0236
Pyrazinoic acidPyrazine-2-carboxylic ccidME1056701047C199151.54125.0347
THYMINE_2ThymineME1058031135C001783.39125.0348
Orcinol_1OrcinolME10553310436C007277.95125.06
Orcinol_2OrcinolME10553410436C007276.49125.06
Orcinol_3OrcinolME10553510436C007272.92125.0601
1-(1-Oxopropyl)-1H-imidazoleN-PropanoylimidazoleME10417677770C030070.79125.0712
TaurineTaurineME1057721123C002453.43126.0219
TAURINETaurineME1057711123C002450.74126.0224
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME10455665040C023761.99126.0663
5-Methylcytosine_15-MethylcytosineME10455465040C023761.15126.0665
5-Methylcytosine_25-MethylcytosineME10455565040C023762.83126.0665
3-METHYLHISTAMINE3-MethylhistamineME10441169520-0.73126.1029
gamma-Coniceinegamma-ConiceineME105101442632C101387.18126.128
2-Hydroxyethylphosphonate2-Hydroxyethylphosphonic acidME10430289954C064512.64127.0158
1,2,3-Trihydroxybenzene_31,2,3-TrihydroxybenzeneME1041851057C011080.93127.0392
1,2,3-Trihydroxybenzene_11,2,3-TrihydroxybenzeneME1041831057C011087.42127.0393
1,2,3-Trihydroxybenzene_21,2,3-TrihydroxybenzeneME1041841057C011083.19127.0393
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME10447796215C028351127.0504
THYMINE_1ThymineME1058021135C001783.44127.0505
5-Amino-4-imidazolecarboxyamide_15-Aminoimidazole-4-carboxamideME1045279679C040513.27127.0618
5-Amino-4-imidazolecarboxyamide_25-Aminoimidazole-4-carboxamideME1045289679C040516.72127.0621
MelamineMelamineME1053187955C087373.1127.0734
Toluene-cis-dihydrodiol_1(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1058111141C045926.11127.0757
Toluene-cis-dihydrodiol_2(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1058121141C045924.15127.0757
Toluene-cis-dihydrodiol_3(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1058131141C045927.38127.0757
Sulcatone_1SulcatoneME1057639862C072878.56127.1121
Sulcatone_2SulcatoneME1057649862C072879.84127.1121
Sulcatone_3SulcatoneME1057659862C072876.65127.1121
2,3,6-Trihydroxypyridine2,3,6-TrihydroxypyridineME104239440020C034581.12128.0347
5-Amino-4-imidazole carboxylate-ME104526117C055161.1128.0459
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate(S)-1-Piperideine-6-carboxylic acidME10416724771808C004502.04128.071
N-Cyclohexylformamide_1N-CyclohexylformamideME10544113017C115198.18128.1072
N-Cyclohexylformamide_2N-CyclohexylformamideME10544213017C115196.53128.1072
1,3-Dichloro-2-propanol-ME1041987289C143992.02128.9874
BarbiturateBarbituric acidME1047146211C008131.43129.0291
Dihydro-4,4-dimethyl-2,3-furandione_22-DehydropantolactoneME10498439C011255.05129.0547
Dihydro-4,4-dimethyl-2,3-furandione_12-DehydropantolactoneME10498339C011257.41129.0548
Dihydro-4,4-dimethyl-2,3-furandione_32-DehydropantolactoneME10498539C011258.48129.0549
5,6-Dihydrothymine_1DihydrothymineME10451493556C009060.9129.0662
5,6-Dihydrothymine_2DihydrothymineME10451593556C009063.14129.0662
5,6-Dihydrothymine_3DihydrothymineME10451693556C009068.07129.0662
Ethyl tiglate_1Ethyl tiglateME1050585281163C084877.74129.0913
Ethyl tiglate_2Ethyl tiglateME1050595281163C084878.69129.0913
Ethyl tiglate_3Ethyl tiglateME1050605281163C0848710.42129.0913
L-Lysine 1,6-lactamL-2-aminohexano-6-lactamME105285440599C028371.21129.1025
1-Octanal_1CaprylaldehydeME104220454C0154512.47129.1276
1-Octanal_4CaprylaldehydeME104223454C0154510.81129.1276
1-Octanal_2CaprylaldehydeME104221454C015457.85129.1277
1-Octanal_3CaprylaldehydeME104222454C015458.94129.1277
Northienamycin_1-ME105512132448C173697.65130.0416
4-Oxoproline_14-Oxo-prolineME104498107541C018778.07130.0501
TRANS-4-HYDROXYPROLINEtrans-4-HydroxyprolineME10582311137200C043970.76130.0501
4-Oxoproline_24-Oxo-prolineME104499107541C018774.15130.0502
5-OXO-L-PROLINEPyroglutamic acidME1045677405C018791.93130.0502
Isoquinoline_2IsoquinolineME1052228405C063233.96130.0644
Isoquinoline_1IsoquinolineME1052218405C063237.59130.0653
L-PipecolatePipecolic acidME105297439227C004084.34130.0865
PIPECOLATEPipecolic acidME105622849C004081.28130.0865
N-Methylhexanamide_1N-Methyl hexanamideME105493439790C027220.79130.1228
N-Methylhexanamide_2N-Methyl hexanamideME105494439790C027224.74130.1229
OctylamineOctylamineME1055278143C017408.3130.1593
N-Sulfo-D-glucosamine_1N-Sulfo-glucosamineME105516453619C010753.15130.526
N-Sulfo-D-glucosamine_2N-Sulfo-glucosamineME105517453619C010756.57130.526
2,2-Dichloro-1,1-ethanediol-ME10423785275C148600.67130.9654
D-Fructose 6-phosphateFructose 6-phosphateME10494969507C000852.02131.0226
2,5-Dioxopentanoate_1-ME10425921872870C004331.65131.0342
2,5-Dioxopentanoate_2-ME10426021872870C004334.26131.0342
UreidoacrylateUreidoacrylic acidME1058581751484C202541.54131.0454
4-Fluorocyclohexadiene-cis,cis-1,2-diol_2-ME10445511829464C164836.36131.0493
4-Fluorocyclohexadiene-cis,cis-1,2-diol_1-ME10445411829464C164839.49131.0494
4-Methyl-2-oxopentanoate_1KetoleucineME10448170C002333.02131.0705
4-Methyl-2-oxopentanoate_2KetoleucineME10448270C002337.73131.0705
Ethyl isovalerateEthyl isovalerateME1050577945C122908.51131.1069
N-ACETYLPUTRESCINEN-AcetylputrescineME105431122356C027141.17131.1182
5-Aminolevulinate_35-Amino-levulinic acidME104532137C004309.93132.0655
5-Aminolevulinate_15-Amino-levulinic acidME104530137C004301.95132.0657
5-Aminolevulinate_25-Amino-levulinic acidME104531137C004306.69132.0657
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME104533137C004300.91132.0658
CREATINECreatineME104871586C003000.94132.077
LEUCINELeucineME1052556106C001232.64132.1021
L-LeucineLeucineME1052826106C001231132.1021
Frutinone AFrutinone AME105087441965C090087.44133.0286
GlutarateGlutaric acidME105126743C004890.92133.0497
3-UREIDOPROPIONATEUreidopropionic acidME104420111C026421.27133.061
Cinnamaldehyde_2CinnamaldehydeME104821637511C009037.32133.0648
Cinnamaldehyde_1CinnamaldehydeME104820637511C009038.51133.065
D-2-Hydroxyisocaproate_2D-Leucic acidME104913439960C032641.05133.0859
D-2-Hydroxyisocaproate_1D-Leucic acidME104912439960C032642.77133.0861
D-2-Hydroxyisocaproate_3D-Leucic acidME104914439960C032646.99133.0861
D-2-Hydroxyisocaproate_4D-Leucic acidME104915439960C032641.96133.0861
L-ORNITHINEOrnithineME1052946262C000770.66133.0974
Tetralin_1TetralinME1057868404C141148.9133.1014
Tetralin_3TetralinME1057888404C1411410.1133.1014
Tetralin_4TetralinME1057898404C1411411.11133.1014
Tetralin_2TetralinME1057878404C141147.69133.1015
Phenanthrene-4,5-dicarboxylate-ME10557995075C182527.17134.0365
L-AspartateAspartic acidME1052465960C000491.54134.0451
N-Hydroxy-L-valineN-Hydroxy-valineME10546922859863C203130.91134.0813
TranylcypromineTranylcypromineME10582519493C071559.45134.0966
S-Ribosyl-L-homocysteine_2S-RibosylhomocysteineME10574224798681C035399.33134.5464
FormononetinFormononetinME1050835280378C008584.66135.0443
S,S-Dimethyl-beta-propiothetinS,S-Dimethyl-beta-propiothetinME10570723736C040221.93135.0475
Deoxyribose2-DeoxyriboseME10494410786C018010.76135.0655
Indan-1-ol_1Indan-1-olME10518722819C0171015.7135.0807
Indan-1-ol_2Indan-1-olME10518822819C017106.78135.0807
1,2,6-Hexanetriol-ME1041867823C203347.01135.1018
p-Cymene_1p-CymeneME1055627463C065759.16135.117
p-Cymene_2p-CymeneME1055637463C065758.33135.117
p-Cymene_3p-CymeneME1055647463C065756.75135.117
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine_2-ME10570546173869C172387.74136.041
AdenineAdenineME104630190C001475.84136.0619
ADENINEAdenineME104631190C001471.56136.062
AmphetamineDextroamphetamineME1046703007C075147.82136.1122
S-Methyl-1-thio-D-glycerate-ME105732440126C038041.26137.027
HYPOXANTHINEHypoxanthineME105178790C002622.12137.046
Phenyl acetate_1Phenyl acetateME10558631229C005488.48137.0598
Phenyl acetate_3Phenyl acetateME10558831229C005485.13137.0599
Phenyl acetate_2Phenyl acetateME10558731229C005483.01137.06
4-Propylphenol_14-PropylphenolME10450012580C143118.63137.0962
4-Propylphenol_24-PropylphenolME10450112580C143119.7137.0962
(-)-Limonene_1LimoneneME104116439250C005218.46137.1326
(-)-Limonene_3LimoneneME104118439250C0052111.73137.1326
(-)-Limonene_2LimoneneME104117439250C0052110.09137.1327
Anthranilate2-Aminobenzoic acidME104680227C001080.97138.0552
Tyramine_2TyramineME1058495610C004836.28138.0915
Tyramine_1TyramineME1058485610C004834.78138.0916
Menadione sodium bisulfite-ME10532423665888C183786.33139.0105
4-Hydroxybenzoate4-Hydroxybenzoic acidME104470135C001569.57139.0392
UrocanateUrocanic acidME1058611549103-3.06139.0504
UROCANATEUrocanic acidME1058601549103C007852.07139.0504
3-Methoxybenzyl alcohol_13-Methoxybenzyl alcoholME10439481437C033526.17139.0755
3-Methoxybenzyl alcohol_23-Methoxybenzyl alcoholME10439581437C033522.03139.0755
3-Methoxybenzyl alcohol_33-Methoxybenzyl alcoholME10439681437C033527.27139.0755
3-Methoxybenzyl alcohol_43-Methoxybenzyl alcoholME10439781437C033525.08139.0755
4-Hydroxymethylphenylhydrazine4-(Hydroxymethyl)phenylhydrazineME104474135538C039941.03139.0867
Nona-2,6-dienal-ME105507643731C084999.81139.1119
4-Nitrophenol4-NitrophenolME104488980C008701.95140.0344
N-Monomethyl-2-aminoethylphosphonate-ME105498281241C056792.07140.0476
4-Amino-5-hydroxymethyl-2-methylpyrimidine_14-Amino-5-hydroxymethyl-2-methylpyrimidineME104443777C012796.32140.0818
4-Amino-5-hydroxymethyl-2-methylpyrimidine_24-Amino-5-hydroxymethyl-2-methylpyrimidineME104444777C012792.16140.0819
4-Amino-5-hydroxymethyl-2-methylpyrimidine_34-Amino-5-hydroxymethyl-2-methylpyrimidineME104445777C012795.37140.082
TropinoneTropinoneME105841446337C007836.95140.1071
cis-4-Carboxymethylenebut-2-en-4-olide_3cis-4-Carboxymethylenebut-2-en-4-olideME1048419543248C0443110.46141.0178
cis-4-Carboxymethylenebut-2-en-4-olide_2cis-4-Carboxymethylenebut-2-en-4-olideME1048409543248C044319.15141.0181
cis-4-Carboxymethylenebut-2-en-4-olide_1cis-4-Carboxymethylenebut-2-en-4-olideME1048399543248C044311.26141.0185
2,3,5-Trihydroxytoluene2,3,5-TrihydroxytolueneME10423813026C033387.34141.0547
cis-1,2-Dihydro-3-ethylcatechol_1cis-1,2-Dihydro-3-ethylcatecholME104825441155C067277.52141.0911
cis-1,2-Dihydro-3-ethylcatechol_2cis-1,2-Dihydro-3-ethylcatecholME104826441155C0672713.24141.0911
cis-1,2-Dihydro-3-ethylcatechol_3cis-1,2-Dihydro-3-ethylcatecholME104827441155C067279.1141.0911
cis-1,2-Dihydro-3-ethylcatechol_4cis-1,2-Dihydro-3-ethylcatecholME104828441155C067275.11141.0912
ETHANOLAMINE PHOSPHATEPhosphoethanolamineME1050441015C003460.74142.0266
4,5-Methylenedioxy-6-hydroxyaurone_1CephaloceroneME1044295281293C087227.4142.0339
L-ALLOTHREONINEAllothreonineME10524199289C055190.75142.0478
2-Aminomuconate semialdehyde-ME1042825280625C038243.99142.0502
EthosuximideEthosuximideME1050483291C075051.63142.0864
L-HistidinolL-HistidinolME105267165271C008604.9142.0976
Tropine_2PseudotropineME1058398424C007298.9142.1228
Tropine_3PseudotropineME1058408424C007296.53142.1228
Tropine_1PseudotropineME1058388424C007291.88142.1229
Sodium sulfateSulfateME10573624436C131990.79142.9388
Dibasic sodium phosphate-ME10495724203C135580.73142.9483
RheinRheinME10569210168C104016.68143.0235
2-Hydroxymuconate semialdehyde_1-ME1043065280366C006822.64143.034
2-Hydroxymuconate semialdehyde_2-ME1043075280366C006826.32143.0341
5-Hydroxymethyluracil5-HydroxymethyluracilME10454978168C030882.03143.0453
4-Oxocyclohexanecarboxylate_4-ME1044955460131C037671.22143.0699
4-Oxocyclohexanecarboxylate_2-ME1044935460131C037672.04143.0704
4-Oxocyclohexanecarboxylate_3-ME1044945460131C037676.54143.0704
4-Oxocyclohexanecarboxylate_5-ME1044965460131C037673.43143.0704
4-Oxocyclohexanecarboxylate_6-ME1044975460131C037674.64143.0704
4-Oxocyclohexanecarboxylate_1-ME1044925460131C037678.5143.0705
EctoineEctoineME105034126041C062311.05143.0818
Cycloheptanecarboxylic acid_1Cycloheptanecarboxylic acidME10489115091C121049.32143.1068
Cycloheptanecarboxylic acid_2Cycloheptanecarboxylic acidME10489215091C121047.05143.1068
2-Amino-5-chlorophenol-ME10427691591C206698.23144.0208
LuteolinLuteolinME1053105280445C015146.49144.0318
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME1045101136C042946.05144.0468
(-)-Vestitone_2VestitoneME104127439310C007864.65144.0495
2-Hydroxymethylclavam-ME1043053050259C173573.79144.0657
2-Naphthylamine2-AminonaphthaleneME1043167057C022278.19144.081
(E)-4-(Trimethylammonio)but-2-enoate(E)-4-(Trimethylammonio)but-2-enoateME1041575462194C041141.1144.102
(-)-HygrolineHygrolineME104114442642C101520.82144.1385
2,3-Dimethylmaleate_3Dimethyl maleateME1042483032309C009227.5145.0492
2,3-Dimethylmaleate_1Dimethyl maleateME1042463032309C009224.57145.0496
2,3-Dimethylmaleate_2Dimethyl maleateME1042473032309C009223.16145.0496
N-NitrosoprolineN-NitrosoprolineME10550624141C194854.21145.0608
2-Naphthol2-NaphtholME1043158663C1171310.21145.065
trans-4-Hydroxycyclohexanecarboxylate4-Hydroxycyclohexylcarboxylic acidME10582219034555C044046.14145.0861
4-Amino-1-piperidinecarboxylic acid4-Amino-1-piperidinecarboxylic acidME104438445262C168372.02145.0972
IsoprothiolaneIsoprothiolaneME10522039681C111117.27146.0399
2-Oxoglutaramate2-Keto-glutaramic acidME10432548C009401.14146.0447
cis-3,4-Leucopelargonidin-ME104838440073C036484.49146.0469
3-Methyleneoxindole_13-MethyleneoxindoleME104406150946C027967.1146.0602
3-Methyleneoxindole_23-MethyleneoxindoleME104407150946C027969.86146.0602
4-Acetamidobutanoate_14-Acetamidobutanoic acidME1044346991994C029463.65146.0812
4-Acetamidobutanoate_34-Acetamidobutanoic acidME1044366991994C029462.25146.0812
4-Acetamidobutanoate_24-Acetamidobutanoic acidME1044356991994C029460.82146.0813
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME104456500C010351.69146.0925
L-LysinamideLysinamideME105283439605C019300.76146.1282
SpermidineSpermidineME1057401102C003156.91146.1653
SPERMIDINESpermidineME1057391102C003150.61146.1653
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene-ME104512440451C047111.02147.0188
2-Oxoglutarate2-Oxoglutaric acidME10432651C000262.02147.0288
Coumarin_2CoumarinME10486818327169C058518.86147.0442
Coumarin_3CoumarinME10486918327169C0585110.31147.0442
Coumarin_1CoumarinME10486718327169C058517.66147.0443
THTA2-Tetrahydrothiopheneacetic acidME105800443065C110725.23147.0476
2-Aceto-2-hydroxybutanoate2-AcetolactateME10426921C006590.94147.0653
L-GLUTAMINEGlutamineME1052645961C000640.76147.0765
L-GlutamineGlutamineME1052655961C000649.29147.0774
L-LYSINELysineME1052845962C000470.66147.1129
Indole-5,6-quinone_3Indole-5,6-quinoneME105200440728C055799.27148.0394
Indole-5,6-quinone_4Indole-5,6-quinoneME105201440728C055797.7148.0394
Indole-5,6-quinone_1Indole-5,6-quinoneME105198440728C055796.38148.0395
Indole-5,6-quinone_2Indole-5,6-quinoneME105199440728C055793.4148.0397
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME105798440159C039011.48148.0426
DehydrocycloguanandinDehydrocycloguanandinME1049325281625C100558.66148.052
N-ACETYL-DL-SERINEN-AcetylserineME105409352294-1.12148.0605
L-GlutamateGlutamic acidME10526333032C000258.41148.061
FagomineFagomineME10506672259C101441.14148.0968
ActinidineActinidineME10462768231C099107.32148.1122
Dihydroxyfumarate(E)-2,3-Dihydroxybut-2-enedioic acidME10499554678503C009755.26149.0072
4-Methylthio-2-oxobutanoic acid2-Oxo-4-methylthiobutanoic acidME104485473C011802.68149.0259
Aspulvinone EAspulvinone EME10470054675753C020067.47149.0417
D-Arabinono-1,4-lactone_1D-Arabinono-1,4-lactoneME10492117723C006528.81149.045
D-Arabinono-1,4-lactone_2D-Arabinono-1,4-lactoneME10492217723C0065214.93149.045
D-(-)-ARABINOSEArabinoseME10491066308-0.69149.0459
O-Carbamoyl-L-serineO-Carbamoyl-serineME105526439881C030150.75149.0559
TRANS-CINNAMATEtrans-Cinnamic acidME105824444539C004239.91149.0599
(R)-Mevalonate_1Mevalonic acidME104164439230C004180.9149.081
(R)-Mevalonate_2Mevalonic acidME104165439230C004187.16149.081
(R)-Mevalonate_3Mevalonic acidME104166439230C004183.12149.0811
4-IsopropylbenzaldehydeCuminaldehydeME104479326C0657710.87149.0963
EctocarpenEctocarpenME10503312491370C169939.16149.1326
1-Pyrenylsulfate_1-ME1042269543289C182694.13150.0226
1-Pyrenylsulfate_2-ME1042279543289C182695.31150.0227
2-Amino-4-chloro-4-pentenoic acid-ME104272228810C040755.91150.0311
erythro-3-Hydroxy-Ls-aspartate-ME10504214463C039611.48150.0388
Apigenin 7,4'-dimethyl ether7,4'-Di-O-methylapigeninME1046825281601C100196.74150.0495
4-Hydroxymandelonitrile4-HydroxymandelonitrileME104473166768C006506.1150.0551
L-MethionineMethionineME1052886137C000731.83150.0582
3-Methyladenine_13-MethyladenineME1044011673C009133.84150.0776
3-Methyladenine_23-MethyladenineME1044021673C009131.58150.0776
D-Cathinone_1CathinoneME10492562258C083017.03150.0915
D-Cathinone_2CathinoneME10492662258C083019.1150.0915
D-Cathinone_3CathinoneME10492762258C083012.11150.0917
TriethanolamineTriethanolamineME1058307618C067710.82150.1126
MethamphetamineMethamphetamineME10533310836C071647.84150.1278
AsparagusateAsparagusic acidME10469616070001C018921.76150.9883
alpha-Oxo-benzeneacetic acid_1Phenylglyoxylic acidME10465511915C021377.77151.0385
alpha-Oxo-benzeneacetic acid_2Phenylglyoxylic acidME10465611915C021373.19151.0389
alpha-Fluoro-beta-ureidopropionic acid-ME104648151244C166318.25151.0516
Dipropyl disulfide_1Dipropyl disulfideME10500812377C083736.84151.0616
Dipropyl disulfide_2Dipropyl disulfideME10500912377C083734.92151.0616
Tolylacetate_2-ME105815-C019636.9151.0754
Tolylacetate_1-ME105814-C019639.44151.0755
Tolylacetate_3-ME105816-C0196311.62151.0755
(-)-CarvoneCarvoneME104113439570C0176710.15151.1119
GUANINEGuanineME105144764C002421.59152.0564
Guanine_2GuanineME105146764C002426.82152.0566
Guanine_1GuanineME105145764C002425.01152.0568
N-(Acetyloxy)benzenamine_3N-(Acetyloxy)benzenamineME105378153367C027092.94152.0707
N-(Acetyloxy)benzenamine_1N-(Acetyloxy)benzenamineME105376153367C027098.02152.0708
N-(Acetyloxy)benzenamine_2N-(Acetyloxy)benzenamineME105377153367C027096.48152.0708
N-(Acetyloxy)benzenamine_4N-(Acetyloxy)benzenamineME105379153367C027098.99152.0708
(+)-Norephedrine_1PhenylpropanolamineME10413426934C023436.42152.1071
(+)-Norephedrine_2PhenylpropanolamineME10413526934C023437.45152.1071
Xanthine_2XanthineME1058821188C003856.61153.0401
Xanthine_1XanthineME1058811188C003852.61153.0409
4-Hydroxyphenylacetate_14-Hydroxyphenyl acetateME104475127C006429.11153.0548
4-Hydroxyphenylacetate_24-Hydroxyphenyl acetateME104476127C006427.66153.0548
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME10539169698C058425.14153.066
XylitolXylitolME1058876912C003790.78153.076
3-Isopropylcatechol3-IsopropylcatecholME10439216498C010147.51153.0912
4-(Hydroxylamino)-N,N-dimethylaniline4-(Hydroxylamino)-N,N-dimethylanilineME10442746173248C196811.84153.1024
(+)-Camphor_1CamphorME1041302537C008089.12153.1276
(+)-Camphor_2CamphorME1041312537C008087.54153.1276
PhenylamilPhenamilME1055944755C137521.87153.5468
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME10438586C006325.45154.05
1,2-Diamino-4-nitrobenzene_1-ME1041875111791C193846.92154.0611
1,2-Diamino-4-nitrobenzene_2-ME1041885111791C193841.71154.0612
1,2-Diamino-4-nitrobenzene_3-ME1041895111791C193848.39154.0614
N-Dimethyl-2-aminoethylphosphonate2-Dimethylaminoethylphosphonic acidME10544997588C056805.13154.063
Dopamine_2DopamineME105022681C037585.11154.0863
Dopamine_1DopamineME105021681C037583154.0865
4-(beta-Acetylaminoethyl)imidazole_2N-AcetylhistamineME10442569602C051357.24154.0974
4-(beta-Acetylaminoethyl)imidazole_1N-AcetylhistamineME10442469602C051351.64154.0976
4-(beta-Acetylaminoethyl)imidazole_3N-AcetylhistamineME10442669602C051353.7154.0976
N-Guanylhistamine-ME105466167717C074542.57154.1088
Pseudopelletierinepsi-PelletierineME10565811096C108657.35154.1227
Faropenem sodium_1FaropenemME10506723663972C133106.69154.5315
Diethyl sulfate-ME1049736163C147061.19155.0376
Imidazol-5-yl-pyruvate_2-ME105184794C032771.51155.045
Imidazol-5-yl-pyruvate_1-ME105183794C032772.73155.0452
Diethylphosphoric acidDiethylphosphateME104979654C066083.69155.0471
WarfarinWarfarinME10587454678486C015419.33155.0599
Vanillyl alcohol_14-Hydroxy-3-methoxybenzenemethanolME10586462348C063178.48155.0704
Vanillyl alcohol_24-Hydroxy-3-methoxybenzenemethanolME10586562348C063177.13155.0704
Boschnialactone_1BoschnialactoneME104759442420C097728.58155.1067
Boschnialactone_2BoschnialactoneME104760442420C097729.76155.1067
Boschnialactone_3BoschnialactoneME104761442420C097727.62155.1068
(-)-Menthone_1MenthoneME10411926447C008439.13155.1432
(-)-Menthone_2MenthoneME10412026447C0084310.83155.1432
4-Nitrocatechol4-NitrocatecholME1044873505109C022354.39156.0295
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME10549225201132C012100.67156.0424
6-Deoxyjacareubin6-DeoxyjacareubinME1045795281629C100597.75156.0493
(3S,5S)-Carbapenam-3-carboxylic acid_1(3S,5S)-Carbapenam-3-carboxylic acidME1041436337945C173673.48156.0656
(3S,5S)-Carbapenam-3-carboxylic acid_3(3S,5S)-Carbapenam-3-carboxylic acidME1041456337945C173676.64156.0656
(3S,5S)-Carbapenam-3-carboxylic acid_2(3S,5S)-Carbapenam-3-carboxylic acidME1041446337945C173672.06156.0657
L-HISTIDINEHistidineME1052666274C001350.73156.0769
Cupreine-ME104886441075C065307.59156.0916
Retronecine_1RetronecineME10568910198C061778.01156.1021
Retronecine_2RetronecineME10569010198C061772.24156.1021
Retronecine_3RetronecineME10569110198C061777.05156.1021
N-Methylpelletierine_1MethylisopelletierineME10549586786C061848.22156.1384
N-Methylpelletierine_2MethylisopelletierineME10549686786C061846.75156.1385
Citalopram propionic acidCitalopram propionic acidME10484510403174C166107.77156.5548
2,5-Furandicarboxylate_3-ME10426376720C204501.19157.013
2,5-Furandicarboxylate_4-ME10426476720C204507.17157.0132
2,5-Furandicarboxylate_1-ME10426176720C204502.04157.0136
2,5-Furandicarboxylate_2-ME10426276720C204503.06157.0136
(R)-2,3-Dihydroxypropane-1-sulfonate(2R)-3-sulfopropanediolME10416149852441C196755.74157.0161
3-Methyl-cis,cis-hexadienedioate_2-ME1044055280648C041128.77157.0495
3-Methyl-cis,cis-hexadienedioate_1-ME1044045280648C041127.14157.0496
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME104478128C036801.01157.0609
Nonane-4,6-dione_1Nonane-4,6-dioneME10550826454C024459.87157.1224
Nonane-4,6-dione_2Nonane-4,6-dioneME10550926454C0244512.06157.1224
MelicopineMelicopineME10531968433C107244.49157.5551
2-Aminomuconate2-Aminomuconic acidME10428120849110C022201.08158.0448
Paramethadione_1ParamethadioneME1055538280C074117.12158.0813
Paramethadione_2ParamethadioneME1055548280C074112.85158.0813
Homostachydrine_1(S)-HomostachydrineME105170441447C082831.88158.1177
Homostachydrine_2(S)-HomostachydrineME105171441447C082837.32158.1177
2-MaleylacetateMaleylacetic acidME1043115280500C022229.16159.029
(S)-Dihydroorotate4,5-Dihydroorotic acidME104174439216C003371.48159.04
1,4-NaphthoquinoneNaphthoquinoneME1041998530C026173.89159.0437
CajanolCajanolME104787442670C102046.73159.0548
2-Isopropylmaleate_1IsopropylmaleateME1043095280533C026317.35159.0653
2-Isopropylmaleate_2IsopropylmaleateME1043105280533C026316.36159.0653
4-Methylene-L-glutamine_14-Methylene-glutamineME104483439401C011094.14159.0765
4-Methylene-L-glutamine_24-Methylene-glutamineME104484439401C011095.33159.0766
Nicotyrine_2NicotyrineME10547610249C101616.78159.0916
Nicotyrine_1NicotyrineME10547510249C101614.78159.0919
Ethyl 3-oxohexanoate_2Ethyl 3-oxohexanoateME105054238498C029752.23159.1016
Ethyl 3-oxohexanoate_3Ethyl 3-oxohexanoateME105055238498C029755.05159.1016
Ethyl 3-oxohexanoate_1Ethyl 3-oxohexanoateME105053238498C029757.37159.1018
Nonanoic acid_1Pelargonic acidME1055108158C0160113.81159.1381
Nonanoic acid_2Pelargonic acidME1055118158C0160110.41159.1381
N-Nitrosodi-n-butylamine_2-ME10550313542C192774.37159.1493
N-Nitrosodi-n-butylamine_1-ME10550213542C192770.72159.1494
GossypetinGossypetinME1051395280647C041091.53160.0261
Indole-3-acetaldehyde_2IndoleacetaldehydeME105192800C006377.97160.0758
Indole-3-acetaldehyde_3IndoleacetaldehydeME105193800C0063710.16160.0758
Indole-3-acetaldehyde_1IndoleacetaldehydeME105191800C006377.03160.0766
5-Acetamidopentanoate_15-Acetamidovaleric acidME104519439903C030877.16160.0969
5-Acetamidopentanoate_25-Acetamidovaleric acidME104520439903C030873.61160.097
delta-Guanidinovaleric acidDGVAME104939160464C136883.61160.1082
Sodium salicylateSalicylic acidME10573516760658C075870.8161.0212
3-Fluoro-cis,cis-muconate-ME1043799543395C164742.15161.0247
2-Oxoadipate_1Oxoadipic acidME10432071C003223.31161.0445
2-Oxoadipate_3Oxoadipic acidME10432271C003224.69161.0445
2-Oxoadipate_2Oxoadipic acidME10432171C003221.14161.0446
N-Formimino-L-aspartateN-Formimidoyl-aspartic acidME105460440000C034094.56161.0558
PhenolphthalinPhenolphthalinME10558466494C142239.68161.0599
Naphthalene-1,2-diolNaphthalene-1,2-diolME10543311318C030128.49161.06
Pimelate_1Pimelic acidME105615385C026568.49161.0808
Pimelate_3Pimelic acidME105617385C026565.56161.0809
Pimelate_4Pimelic acidME105618385C026564.08161.0809
Pimelate_2Pimelic acidME105616385C026562.03161.081
Pimelate_5Pimelic acidME105619385C026562.92161.081
Pimelate_6Pimelic acidME105620385C026561.18161.081
D-Alanyl-D-alanine_1D-Alanyl-D-AlanineME1049165460362C009931.03161.0921
D-Alanyl-D-alanine_2D-Alanyl-D-AlanineME1049175460362C009936.51161.0922
TryptamineTryptamineME1058431150C003988.19161.1073
Ethyl (R)-3-hydroxyhexanoateEthyl (R)-3-hydroxyhexanoateME105049440150C038648.79161.1173
N6-Methyl-L-lysine_1N(6)-MethyllysineME105401164795C027280.73161.1286
N6-Methyl-L-lysine_2N(6)-MethyllysineME105402164795C027282.02161.1287
N-Formyl-L-aspartateN-Formyl-aspartic acidME1054635460069C010447.03162.039
S-Allyl-L-cysteine_2S-AllylcysteineME1057149793905C167593.44162.0576
S-Allyl-L-cysteine_1S-AllylcysteineME1057139793905C167591.87162.058
N-((R)-Pantothenoyl)-L-cysteine_1-ME105368440217C040798.25162.0676
N-((R)-Pantothenoyl)-L-cysteine_2-ME105369440217C040799.92162.0676
ALPHA-AMINOADIPATEAminoadipic acidME104645469C009560.96162.0763
L-2-Aminoadipatealpha-Aminoadipic acidME10523892136C009561.86162.0763
L-CARNITINECarnitineME105250288-1162.1125
Stylopine(S)-StylopineME1057506770C051758.27162.5654
Galipine-ME105100-C106837.35162.5834
Dazomet-ME10492410788C184573.04163.0362
UmbelliferoneUmbelliferoneME1058515281426C0931510.03163.0387
4-COUMARATEcis-p-Coumaric acidME104451637542C067388.24163.0392
1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one1,2-Dihydroxy-3-keto-5-methylthiopenteneME1041925462190C156063.17163.0424
Lichenin_2LicheninME105271439241C004786.53163.0601
2-deoxy-D-galactose (fructose/glucose)-ME104286--0.97163.0602
Lichenin_1LicheninME105270439241C004783.15163.0602
cis-1,2-Dihydronaphthalene-1,2-diol_1(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME104829440294C0431411.25163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_2(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME104830440294C0431414.7163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_3(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME104831440294C043148.81163.0756
NicotineNicotineME10547389594C007456.17163.1231
2-Thiophenesulfonamide-ME10433472881C147640.11163.9839
Benzoyl isothiocyanate-ME10473168284C201702.64164.0175
Acetylcysteine_1N-AcetylcysteineME10462112035C068091.97164.0374
Acetylcysteine_3N-AcetylcysteineME10462312035C068093.52164.0376
Acetylcysteine_2N-AcetylcysteineME10462212035C068099.4164.0379
3-Hydroxy-L-glutamate3-Hydroxyglutamic acidME1043915460801C030661.78164.0544
PterinPterinME10566173000C007159.4164.0562
Ethionine_1L-EthionineME10504625674C112275.25164.074
Ethionine_2L-EthionineME10504725674C112270.68164.0742
2,4-DihydroxypteridineLumazineME10425410250C032123.75165.0409
Phenylpyruvate_2Phenylpyruvic acidME105599997C001669.1165.0548
Phenylpyruvate_1Phenylpyruvic acidME105598997C001667.62165.0549
Phenylpyruvate_3Phenylpyruvic acidME105600997C001661.82165.0554
RicinineRicinineME10569510666C015266.14165.066
p-Cumate_34-Isopropylbenzoic acidME1055603417835C065788.6165.0911
p-Cumate_14-Isopropylbenzoic acidME1055583417835C065789.72165.0912
p-Cumate_24-Isopropylbenzoic acidME1055593417835C065787.67165.0912
p-Cumate_44-Isopropylbenzoic acidME1055613417835C0657814.04165.0912
Jasmone_2cis-JasmoneME1052311549018C084907.4165.1274
Jasmone_1cis-JasmoneME1052301549018C084909.16165.1275
4-Pyridoxolactone_14-PyridoxolactoneME104505151228C009717.83166.0499
4-Pyridoxolactone_34-PyridoxolactoneME104507151228C009719.3166.05
4-Pyridoxolactone_24-PyridoxolactoneME104506151228C009716.42166.0502
L-Methionine S-oxideMethionine sulfoxideME105289158980C029891.48166.0534
3-Methylguanine_13-MethylguanineME10440876292C022302.72166.0724
3-Methylguanine_23-MethylguanineME10440976292C022303.64166.0724
3-Methylguanine_33-MethylguanineME10441076292C022306.79166.0724
L-Phenylalanine_1PhenylalanineME1052956140C000796.37166.0864
L-Phenylalanine_2PhenylalanineME1052966140C000798.71166.0865
EphedrineEphedrineME1050379294C015756.74166.1227
Urate_2Uric acidME1058561175C003662.07167.0204
Phthalate_1Phthalic acidME1056081017C0160613.66167.034
Phthalate_2Phthalic acidME1056091017C0160616.82167.034
4-Hydroxy-3-nitrosobenzamide4-Hydroxy-3-nitrosobenzamideME104468443631C121141.54167.0452
7-Methylxanthine7-MethylxanthineME10459968374C163536.57167.0565
3-(2-Hydroxyphenyl)propanoate_23-(2-Hydroxyphenyl)propanoic acidME1043396930705C011982.74167.0698
3-(2-Hydroxyphenyl)propanoate_43-(2-Hydroxyphenyl)propanoic acidME1043416930705C011986.11167.0703
3-(2-Hydroxyphenyl)propanoate_33-(2-Hydroxyphenyl)propanoic acidME1043406930705C011989.69167.0704
3-(2-Hydroxyphenyl)propanoate_13-(2-Hydroxyphenyl)propanoic acidME1043386930705C0119813.51167.0705
FluoreneFluoreneME1050786853C0771510.09167.0856
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME105462597195C198721.76167.093
(+)-Bornane-2,5-dione_1Bornane-2,5-dioneME10412820218C030378.21167.1068
(+)-Bornane-2,5-dione_2Bornane-2,5-dioneME10412920218C030379.87167.1068
Furametpyr-ME1050913083543C185036.16167.5698
QuinolinateQuinolinic acidME1056821066C037221.72168.0292
6-Methoxytaxifolin6-MethoxytaxifolinME104587442419C097707.33168.0423
8-Oxoguanine8-HydroxyguanineME10460865154C201551.4168.0513
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME10443318189C029463.64168.0632
PyridoxalPyridoxalME1056731050C002507.32168.0657
PYRIDOXALPyridoxalME1056721050C002502168.0658
2,4-Diamino-6-nitrotoluene-ME10425396177C163965.73168.076
N-Cyclopropylammeline-ME1054436321196C141486.41168.0888
(-)-SympatolD-SynephrineME104125854067C018696.82168.1019
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol2-(Dimethylamino)-5,6-dimethylpyrimidin-4-olME10428793225C109163.14168.1133
PhosphoenolpyruvatePhosphoenolpyruvic acidME1056061005C000741.93168.9891
Butanoylphosphate-ME104778266C025273.53169.0259
URATEUric acidME1058541175C003661.93169.0356
Urate_1Uric acidME1058551175C003666.89169.0356
Homogentisate_3Homogentisic acidME105169780C005445.7169.0493
Homogentisate_2Homogentisic acidME105168780C005442.12169.0494
Homogentisate_1Homogentisic acidME105167780C005447.59169.0496
5-Nitro-ortho-anisidine_12-Methoxy-5-nitroanilineME1045607447C194690.88169.0604
5-Nitro-ortho-anisidine_42-Methoxy-5-nitroanilineME1045637447C194691.91169.0605
5-Nitro-ortho-anisidine_22-Methoxy-5-nitroanilineME1045617447C194692.74169.0608
5-Nitro-ortho-anisidine_32-Methoxy-5-nitroanilineME1045627447C194696.64169.0608
5-Nitro-ortho-anisidine_52-Methoxy-5-nitroanilineME1045647447C194694.85169.0609
3-Fluoro-1-(4-hydroxyphenyl)-1-propanone-ME104378248906C150758.61169.0669
beta-Carboline_1beta-CarbolineME10473964961C2015710.55169.0755
beta-Carboline_2beta-CarbolineME10474064961C201578.47169.0756
MTICMTICME1053615463137C162501.94169.0828
N-Trimethyl-2-aminoethylphosphonate_1-ME1055181014C064598.79169.0861
N-Trimethyl-2-aminoethylphosphonate_2-ME1055191014C064597.87169.0862
PyridoxaminePyridoxamineME1056741052C005346.47169.0971
6-Oxocineole_16-OxocineoleME104588112203C008488.71169.1224
6-Oxocineole_26-OxocineoleME104589112203C0084810.02169.1224
AtherolineAtherilineME1047025360043C093437.55169.5553
Thiobenzamide S,S-dioxide-ME10579711949595C162852.43170.0268
L-2,3-Dihydrodipicolinate-ME1052365460228C033406.68170.0448
Pyridoxine_2PyridoxineME1056761054C003142.04170.0811
Pyridoxine_1PyridoxineME1056751054C003147.19170.0812
Pyridoxine_3PyridoxineME1056771054C003143.39170.0813
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME10538364969C011520.73170.0927
N(pi)-Methyl-L-histidine3-MethylhistidineME10538464969C011524.28170.0929
4-Aminobiphenyl4-AminobiphenylME1044467102C1099813.81170.0963
Piperidione_1PiperidioneME1056246465C177308.35170.1176
Piperidione_2PiperidioneME1056256465C177302.39170.1176
NitramineN-Methyl-N-picrylnitramineME10548610178C101637.02170.1541
TopiramateTopiramateME1058175284627C075028.29170.5571
CITRAMALATECitramalic acidME1048461081C008152.41171.0266
Versicolorin B_1Versicolorin BME105870107849C205757.21171.036
Indanofan-ME10518911046097C184708.06171.0499
Dihydro-O-methylsterigmatocystinDihydromethylsterigmatocystinME10499314608351C039446.02171.0547
3,4-Dihydroxyphenylethyleneglycol3,4-DihydroxyphenylglycolME10435491528C055767.36171.0646
N-Nitrosoguvacoline-ME10550462103C194821.25171.0764
N-Isopropylammelide_2N-IsopropylammelideME105481441083C065536.44171.0875
N-Isopropylammelide_1N-IsopropylammelideME105480441083C065532.17171.0876
N-Isopropylammelide_4N-IsopropylammelideME105483441083C065534.8171.0879
N-Isopropylammelide_3N-IsopropylammelideME105482441083C065533.94171.0882
Furfural diethyl acetal_1-ME10509283553C142809.33171.1018
Furfural diethyl acetal_2-ME10509383553C142802.59171.1018
Levetiracetam_1LevetiracetamME1052585284583C078416.07171.1129
Levetiracetam_2LevetiracetamME1052595284583C078417.17171.1129
Aethusin-ME1046335281130C0839510.45171.1168
6-endo-Hydroxycineole_16-endo-HydroxycineoleME1045806857383C0309212.47171.138
6-endo-Hydroxycineole_26-endo-HydroxycineoleME1045816857383C030928.94171.138
Aristolochic acidAristolochic acidME1046922236C084691.55171.5341
MetronidazoleMetronidazoleME1053504173C072038.2172.0722
Crotanecine_1CrotanecineME104874394146C102841.81172.0969
Crotanecine_3CrotanecineME104876394146C102844.51172.0969
Crotanecine_2CrotanecineME104875394146C102848.47172.097
N-Acetyl-L-leucine_1N-AcetylleucineME10542075619C027107.58172.0971
Coenzyme BCoenzyme BME1048585486800C046288.1172.5497
3-Dehydroshikimate_23-DehydroshikimateME104374439774C026374.94173.0436
3-Dehydroshikimate_13-DehydroshikimateME104373439774C026372.63173.0447
Hydantoin-5-propionate_1Hydantoin-5-propionic acidME105172782C055652.76173.0557
Hydantoin-5-propionate_2Hydantoin-5-propionic acidME105173782C055651.83173.0558
MenadioneMenadioneME1053234055C0537710.12173.0599
9-Oxononanoic acid_19-Oxo-nonanoic acidME10461175704C163228.85173.1173
9-Oxononanoic acid_29-Oxo-nonanoic acidME10461275704C163227.59173.1173
AcetylagmatineAcetylagmatineME104620439661C021313.47173.1398
Nitralin-ME10548520848C190649.13173.5576
2-Aminobenzenesulfonate2-Aminobenzenesulfonic acidME1042806926C063337.15174.0221
OryzalinOryzalinME10553829393C188776.84174.0551
Allidochlor_1-ME1046407157C1904310.38174.0676
Allidochlor_2-ME1046417157C190438.57174.0677
N-Acetyl-L-glutamate_1N-Acetylglutamic acidME10541370914C006242.04174.0761
N-Acetyl-L-glutamate 5-semialdehyde_1N-Acetyl-glutamate 5-semialdehydeME105415192878C012503.48174.0762
N-Acetyl-L-glutamate_2N-Acetylglutamic acidME10541470914C006241.18174.0765
5-Guanidino-2-oxopentanoate2-OxoarginineME104540558C037711.16174.0875
N-ACETYL-L-LEUCINEN-AcetylleucineME10542175619C029978.23174.1126
N-Acetyl-L-leucine_2N-AcetylleucineME10542275619C027107.23174.1126
IndospicineIndospicineME105204108010C082886.22174.1241
Potassium sulfateSulfateME10563324507C131920.8174.8867
Potassium dibasic phosphate-ME10563224450C131970.74174.896
cis-Aconitate_2cis-Aconitic acidME104843643757C004171.19175.0238
cis-Aconitate_1cis-Aconitic acidME104842643757C004172.01175.0239
cis-Aconitate_3cis-Aconitic acidME104844643757C004177.21175.0243
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxyl...-ME1043819543397C164783.77175.0401
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxyl...-ME1043829543397C164784.65175.0402
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxyl...-ME1043809543397C164786.34175.0405
XYLITOLXylitolME1058866912C003790.77175.0578
Shikimate_1Shikimic acidME1057288742C004938.72175.0598
Shikimate_2Shikimic acidME1057298742C004931.66175.0603
N-Formimino-L-glutamateFormiminoglutamic acidME105461439233C004391.09175.0716
Menadiol_1MenadiolME10532010209C071269.45175.0755
Menadiol_2MenadiolME10532110209C0712610.68175.0755
Menadiol_3MenadiolME10532210209C0712611.62175.0755
Suberic acid_2Suberic acidME10575310457C082787.17175.0964
Suberic acid_1Suberic acidME10575210457C082788.66175.0966
N-Acetylornithine_2N-AcetylornithineME105430439232C004371.92175.1078
N-Acetylornithine_1N-AcetylornithineME105429439232C004377.95175.1081
Capillanol-ME1047925315669C1778310.89175.1118
L-ARGININEArginineME1052436322C000620.74175.1192
N-MethyltryptamineN-MethyltryptamineME1054976088C062137.28175.1232
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME10541165065C010421.56176.0556
Indole-3-acetate_2Indoleacetic acidME105196802C009549.98176.0707
Indole-3-acetate_1Indoleacetic acidME105195802C009548.96176.0708
Indole-3-acetate_3Indoleacetic acidME105197802C009547.45176.071
Calystegin B2_2Calystegin B2ME104790443000C108512.84176.0919
Calystegin B2_3Calystegin B2ME104791443000C108513.71176.0919
Calystegin B2_1Calystegin B2ME104789443000C108511.26176.092
L-CitrullineCitrullineME1052519750C003271.23176.1031
AscorbateVitamin CME10469554670067C000721.25177.0396
N-Carbamoyl-L-aspartateCarbamoylaspartateME10543993072C004381.16177.0508
1,3,8-Naphthalenertriol_1Naphthalene-1,3,8-triolME104195439428C011738.53177.0547
1,3,8-Naphthalenertriol_3Naphthalene-1,3,8-triolME104197439428C011739.94177.0547
1,3,8-Naphthalenertriol_2Naphthalene-1,3,8-triolME104196439428C0117312.53177.0548
2-Oxo-6-methylthiohexanoic acid-ME10431822266653C172161.58177.0587
D-Alanyl-D-serine-ME1049181549438C197191.53177.0871
Ethyl cinnamateEthyl cinnamateME105056637758C063598.98177.0911
SerotoninSerotoninME1057275202C007806.95177.1023
L-Cladinose_1L-CladinoseME1052525460588C119179.34177.1124
L-Cladinose_2L-CladinoseME1052535460588C119177.23177.1124
ProtopineProtopineME1056564970C051898.59177.5706
N-Formylmethionine_1N-FormylmethionineME1054646995182C031451.1178.0533
N-Formylmethionine_2N-FormylmethionineME1054656995182C031454.15178.0533
FORMYL-L-METHIONYL PEPTIDEN-FormylmethionineME1050846995182C031456.44178.0534
DihomomethionineDihomomethionineME104982228215C172176.53178.0898
Anthopleurine-ME10467924858868C169940.85178.1074
PhenmetrazinePhenmetrazineME1055824762C074327.32178.1227
1-Phenyl-5-mercaptotetrazole-ME104224690730C154151.43179.0377
D-Glucono-1,5-lactoneGluconolactoneME1049527027C001984.3179.0554
MYO-INOSITOLMyo-inositolME105363892C001370.81179.0554
GentiopicrinGentiopicrinME10511788708C0978210.27179.0626
Vermelone_1-ME105867173699C0162416.79179.0703
Vermelone_2-ME105868173699C016248.37179.0706
DigitaloseDigitaloseME104981192798C082351.09179.0915
Methyleugenol_2MethyleugenolME1053447127C1045410.02179.1067
Methyleugenol_1MethyleugenolME1053437127C1045413.22179.1068
(S)-6-Hydroxynicotine_1(S)-6-HydroxynicotineME104169439383C010567.84179.1179
(S)-6-Hydroxynicotine_2(S)-6-HydroxynicotineME104170439383C010567.03179.118
PropofolPropofolME1056494943C0752310.1179.1431
IsoxanthopterinIsoxanthopterinME10522710729C039753.5180.0519
HippurateHippuric acidME105162464C015868.04180.0658
7-Aminomethyl-7-carbaguanine7-Aminomethyl-7-carbaguanineME104591171C166757.11180.0881
Phenacetin_1PhenacetinME1055774754C075916.48180.1019
Phenacetin_2PhenacetinME1055784754C0759110.23180.1019
MexiletineMexiletineME1053514178C072206.86180.1385
3-(4-Hydroxyphenyl)pyruvate_34-Hydroxyphenylpyruvic acidME104346979C011798.71181.0495
3-(4-Hydroxyphenyl)pyruvate_14-Hydroxyphenylpyruvic acidME104344979C011795.49181.0496
3-(4-Hydroxyphenyl)pyruvate_24-Hydroxyphenylpyruvic acidME104345979C011796.35181.0497
5-Methylthio-D-ribose5-MethylthioriboseME10455910313378C030891.24181.053
NicotinurateNicotinuric acidME10547468499C053807.58181.061
D-GlucoseGlucoseME1049535793C000316.19181.0714
Theophylline_2TheophyllineME1057932153C071301.4181.0718
Theophylline_1TheophyllineME1057922153C071307.41181.0719
Coniferyl alcohol_1Coniferyl alcoholME1048601549095C005909.09181.0859
Coniferyl alcohol_2Coniferyl alcoholME1048611549095C0059011.25181.086
Coniferyl alcohol_3Coniferyl alcoholME1048621549095C0059012.22181.086
Coniferyl alcohol_4Coniferyl alcoholME1048631549095C005907.13181.086
3-Hydroxykynurenamine3-HydroxykynurenamineME104389440736C056368.05181.0967
RilmenidineRilmenidineME10569668712C111208.07181.1335
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylateME104312440898C060502.75182.0452
L-2-Amino-4-(hydroxymethylphosphinyl)butanoate-ME10523791619C046508.14182.0568
L-Tyrosine methyl ester 4-sulfate-ME10530721145083C042018.11182.0811
L-Tyrosine methyl ester_2Methyl tyrosinateME10530670652C034043.53182.0812
2,4-Dinitrotoluene2,4-DinitrotolueneME1042558461C110066.14183.0402
7-Methyluric acid_27-Methyluric acidME10459869160C163550.1183.0509
7-Methyluric acid_17-Methyluric acidME10459769160C163556.34183.0515
3-(4-Hydroxyphenyl)lactateHydroxyphenyllactic acidME1043439378C036727.91183.0654
Diisopropyl sulfate-ME10500118096C192301.14183.0686
Xanthan_2-ME1058807107C0146410.61183.0802
Xanthan_1-ME1058797107C0146413.31183.0805
Bisphenol A dimethacrylate-ME10475276739C143456.53183.0908
5-Oxo-1,2-campholide5-Oxo-1,2-campholideME104566439864C029528.42183.1017
Geranyl formate-ME1051185282109C122949.04183.1379
p-Hydroxyphenylacetothiohydroximate_2-ME10561146173870C172397.55184.0417
p-Hydroxyphenylacetothiohydroximate_1-ME10561046173870C172394.13184.0426
4-Pyridoxate_14-Pyridoxic acidME1045026723C008475.86184.0605
4-Pyridoxate_24-Pyridoxic acidME1045036723C008477.01184.0606
4-Pyridoxate_34-Pyridoxic acidME1045046723C008477.88184.0606
4-Amino-2-hydroxylamino-6-nitrotoluene-ME1044399543061C164034.24184.0718
PHOSPHOCHOLINECholine phosphateME105603135437-0.75184.0734
4-Nitrosobiphenyl-ME10449024971C203166.18184.0755
L-Adrenaline_1EpinephrineME1052395816C007888.42184.097
L-Adrenaline_2EpinephrineME1052405816C007886.68184.097
AcetyltropineO-AcetyltropineME10462410559369C124526.71184.1334
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME1044175460375C032320.11184.9855
5-Hydroxyisourate5-Hydroxyisouric acidME104545250388C118211.92185.0307
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1043841662C037613.14185.042
Dibenzothiophene_1DibenzothiopheneME1049603023C201251.03185.0421
Dibenzothiophene_2DibenzothiopheneME1049613023C201255.64185.0421
3,4-Dihydroxymandelate3,4-Dihydroxymandelic acidME10435385782C055807.2185.0447
VelloquercetinVelloquercetinME105866442663C101948.77185.0521
FuberidazoleFubridazoleME10508819756C1873710.2185.0714
Isoflurophate_2IsoflurophateME1052165936C002029.11185.0731
Isoflurophate_1IsoflurophateME1052155936C002028.1185.0746
Choline phosphateCholine phosphateME104816135437C005887.93185.0806
5-exo-Hydroxy-1,2-campholide5-exo-Hydroxy-1,2-campholideME104539440138C038439.95185.1174
gamma-Undecalactonegamma-UndecalactoneME1051107714C085719.56185.1537
DodecylaldehydeLaurylaldehydeME1050178194C022789.96185.1902
N-Hydroxy-4-aminobiphenylN-Hydroxy-4-aminobiphenylME10546881261C036223.77186.0906
Otonecine_2OtonecineME1055425281740C103562.14186.1126
Otonecine_3OtonecineME1055435281740C103563.74186.1126
Otonecine_1OtonecineME1055415281740C103568.44186.1127
4-Chlorophenoxyacetate-ME1044503794534C070880.05187.0165
AngelicinAngelicinME10467410658C090608.92187.0391
AMPAAmpaME1046691221C136720.96187.0714
Biphenyl-2,3-diolBiphenyl-2,3-diolME104751254C025269.24187.0755
cis-2-Carboxycyclohexyl-acetic acid_3cis-2-Carboxycyclohexyl-acetic acidME104837656884C141124.37187.0965
cis-2-Carboxycyclohexyl-acetic acid_2cis-2-Carboxycyclohexyl-acetic acidME104836656884C141127.35187.0966
cis-2-Carboxycyclohexyl-acetic acid_1cis-2-Carboxycyclohexyl-acetic acidME104835656884C141128.79187.0967
10-Oxodecanoate_110-Oxodecanoic acidME10420419734156C022178.7187.133
10-Oxodecanoate_210-Oxodecanoic acidME10420519734156C022177.62187.1331
2-(Acetamidomethylene)succinate-ME10423521158439C012153.02188.0544
6-Acetamido-3-oxohexanoate-ME1045725459937C036821.9188.0917
5-Guanidino-3-methyl-2-oxopentanoate-ME10454146173323C202341.86188.1032
8-Amino-7-oxononanoate_38-Amino-7-oxononanoic acidME104604173C010926.07188.1282
8-Amino-7-oxononanoate_18-Amino-7-oxononanoic acidME104602173C010921.22188.1283
8-Amino-7-oxononanoate_28-Amino-7-oxononanoic acidME104603173C010929.09188.1283
8-Amino-7-oxononanoate_48-Amino-7-oxononanoic acidME104605173C010926.9188.1283
8-Amino-7-oxononanoate_58-Amino-7-oxononanoic acidME104606173C010928.11188.1284
8-Amino-7-oxononanoate_68-Amino-7-oxononanoic acidME104607173C010922.88188.1285
n-Decanohydroxamic acid_2N-Decanohydroxamic acidME105445142752C128898.7188.1646
n-Decanohydroxamic acid_1N-Decanohydroxamic acidME105444142752C128897.88188.1647
N1-Acetylspermidine_1N1-AcetylspermidineME105388496C006120.89188.1759
N1-Acetylspermidine_2N1-AcetylspermidineME105389496C006126.18188.1759
(Z)-But-1-ene-1,2,4-tricarboxylate-ME1041755280640C040024.69189.0394
4-Chlorobiphenyl4-ChlorobiphenylME10444916323C065840.81189.0471
2-Oxosuberate_2-ME104331146903C165896.66189.0759
2-Oxosuberate_1-ME104330146903C165897.47189.076
Tabtoxinine-beta-lactam-ME105770115314C209181.4189.0871
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1048325459789C0658910.11189.091
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1048335459789C065897.92189.0911
Azelaic acidAzelaic acidME1047072266C082619.33189.1123
Glycyl-leucine_2Gly-LeuME10513792843C021553.45189.1234
Glycyl-leucine_1Gly-LeuME10513692843C021551.32189.1235
HomoarginineHomoarginineME1051659085C019240.96189.1348
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME10420374300C027748.95189.1488
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME105454440120C037930.75189.16
2-Pyridyl hydroxymethane sulfonic acid_22-Pyridyl hydroxymethane sulfonic acidME104333443125C113277.83190.0172
2-Pyridyl hydroxymethane sulfonic acid_12-Pyridyl hydroxymethane sulfonic acidME104332443125C113274.37190.0178
4-Hydroxy-2-quinolinecarboxylic acid_1Kynurenic acidME1044663845C017177.82190.05
4-Hydroxy-2-quinolinecarboxylic acid_2Kynurenic acidME1044673845C017176.7190.05
N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine-ME10539856927962C203338.5190.0701
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME105408185-2.26190.0711
N-Acetyl-L-glutamate 5-semialdehyde_3N-Acetyl-glutamate 5-semialdehydeME105417192878C012503.6190.0711
N-Acetyl-L-glutamate 5-semialdehyde_2N-Acetyl-glutamate 5-semialdehydeME105416192878C0125014.93190.0714
N-Amidino-L-glutamatealpha-Guanidinoglutaric acidME105432135313C031401.94190.0824
PhensuximidePhensuximideME1055856839C074378.9190.0863
N'-NitrosoanatabineN-Arachidonoyl taurineME10550051291C194788.05190.0974
Castanospermine_1CastanospermineME10479854445C022562.02190.1073
Castanospermine_2CastanospermineME10479954445C022564.67190.1074
L-Homocitrulline_2HomocitrullineME10526965072C024272.26190.1186
L-Homocitrulline_1HomocitrullineME10526865072C024270.97190.1187
3-Sulfocatechol3-SulfocatecholME1044189543247C063361.73191.0008
3-Dehydroquinate_13-DehydroquinateME104371439351C009442.64191.055
3-Dehydroquinate_23-DehydroquinateME104372439351C009444.01191.055
N-Carbamyl-L-glutamateCarglumic acidME105440121396C0582910.23191.0659
7-Ethoxycoumarin7-EthoxycoumarinME10459335703C110529.21191.0703
Indole-3-acetaldoxime N-oxideIndole-3-acetaldoxime N-oxideME10519446173868C172047.34191.0814
Aldicarb_2AldicarbME1046399570071C110156.41191.0846
Aldicarb_1AldicarbME1046389570071C1101514.16191.0856
LL-2,6-Diaminoheptanedioate_22,6-Diaminopimelic acidME105281865C006663.13191.1026
LL-2,6-Diaminoheptanedioate_12,6-Diaminopimelic acidME105280865C006660.89191.1027
Propyl cinnamate_2Propyl cinnamateME1056515270647C0636010.32191.1064
Propyl cinnamate_1Propyl cinnamateME1056505270647C063609.44191.1067
Prothiocarb-ME10565529697C189437.72191.121
ClopyralidClopyralidME10485515553C187790.91191.9623
Isosorbide mononitrateIsosorbide MononitrateME10522427661C077142.78192.0503
5-Hydroxyindoleacetate_15-Hydroxyindoleacetic acidME1045421826C056358.3192.0655
5-Hydroxyindoleacetate_25-Hydroxyindoleacetic acidME1045431826C056359.44192.0656
N-Acetylmethionine_1N-AcetylmethionineME105425448580C027123.12192.069
N-Acetylmethionine_2N-AcetylmethionineME105426448580C027121.51192.069
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid-ME10427125137912C168502.75192.0868
Trihomomethionine_2TrihomomethionineME10583346878441C172217.27192.1048
Trihomomethionine_1TrihomomethionineME10583246878441C172218.08192.1052
N'-Nitrosoanabasine-ME10549914335C194776.49192.1132
Phendimetrazine_2PhendimetrazineME10558112460C0790411.19192.1384
Phendimetrazine_1PhendimetrazineME10558012460C079047.63192.1385
S-(2-Chloroacetyl)glutathione-ME105701163913C148643.11192.5341
Dihydrozeatin-O-glucosideDihydrozeatin-O-glucosideME10499723724755C164486.85192.5976
Citrate_1Citric acidME104848311C001582.01193.0344
Citrate_2Citric acidME104849311C001581.18193.0345
Scopoletin_1ScopoletinME1057165280460C017529.22193.0497
Scopoletin_2ScopoletinME1057175280460C0175210.52193.0499
Sodium ortho-phenylphenate-ME10573423675735C192989.13193.0624
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME105711439155C000214.97193.0682
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME10533794214C036190.89193.0709
Carpacin_1CarpacinME1047965281763C104359.98193.0862
Carpacin_2CarpacinME1047975281763C104357.81193.0862
AcanthicifolineAcanthicifolineME104616442503C099074.23193.0971
Thymyl acetate_1Thymol acetateME10580468252C099099.06193.1226
Thymyl acetate_3Thymol acetateME10580668252C099097.71193.1226
Thymyl acetate_2Thymol acetateME10580568252C0990912.7193.1227
TocainideTocainideME10580838945C071427.82193.1332
alpha-Ionone_1alpha-IononeME1046505282108C122869.34193.1588
alpha-Ionone_2alpha-IononeME1046515282108C122867.5193.1588
(3-Arylcarbonyl)-alanine-ME104141412786C034508.65194.0814
3,4-Methylenedioxymethamphetamine3,4-MethylenedioxymethamphetamineME1043551615C075776.7194.1177
Bisthiosemi-ME1047543037919C191371.8195.0474
Scytalone_2ScytaloneME1057203477029C007799.12195.0654
Scytalone_3ScytaloneME1057213477029C007799.97195.0654
Scytalone_1ScytaloneME1057193477029C007797.51195.0655
CaffeineCaffeineME1047862519C074818.01195.0878
Zingerone_3ZingeroneME10589531211C174977.42195.1014
Zingerone_1ZingeroneME10589331211C1749713.51195.1017
Zingerone_2ZingeroneME10589431211C174979.83195.1017
6-Hydroxypseudooxynicotine_26-HydroxypseudooxynicotineME104584439476C012973.14195.1129
6-Hydroxypseudooxynicotine_16-HydroxypseudooxynicotineME104583439476C012977.07195.1131
4-Hexyloxyphenol_2-ME10446429354C1430512.59195.138
4-Hexyloxyphenol_1-ME10446329354C143059.31195.1381
Oxidized Latia luciferin_14-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanoneME105544519382C0352714.46195.1745
Oxidized Latia luciferin_24-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanoneME105545519382C0352711.2195.1746
Oxidized Latia luciferin_34-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanoneME105546519382C035278.89195.1746
Dopaquinone_1DopaquinoneME105023439316C008227.44196.0606
Dopaquinone_2DopaquinoneME105024439316C008229.08196.0606
L-Tyrosine_2TyrosineME1053046057C000827.27196.0966
L-Tyrosine methyl ester_1Methyl tyrosinateME10530570652C034048.86196.0966
alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol-ME10464453297442C195817.21196.1079
Dolichotheline-ME105019168082C166966.89196.1444
D-Gluconic acidGluconic acidME10495110690C002577.33197.0662
2,3-Dihydroxy-p-cumate_3-ME10424554675852C065807.69197.0808
2,3-Dihydroxy-p-cumate_1-ME10424354675852C065809.21197.081
2,3-Dihydroxy-p-cumate_2-ME10424454675852C0658010.16197.081
m-ChlorophenylpiperazineMono-(3-carboxypropyl) phthalateME1053171355C117382.27197.0844
FasoracetamFasoracetamME105069198695C133117.62197.1286
Ethyl(E,Z)-decadienoate-ME1050615281162C084869.79197.1538
Tauropine_1TauropineME1057733082376C016161.02198.0434
Tauropine_2TauropineME1057743082376C016164.24198.0438
2-Amino-5-phosphopentanoic acid-ME1042771216C137342.85198.0527
Guanidinoethyl methyl phosphate_2-ME10514325202957C040713.24198.063
Guanidinoethyl methyl phosphate_1-ME10514225202957C040717.39198.0645
3,4-Dihydroxy-L-phenylalanineDOPAME1043526047C003557.8198.0762
N-Acetyl-L-histidine_1N-AcetylhistidineME10541875619C029971.16198.0873
N-Acetyl-L-histidine_2N-AcetylhistidineME10541975619C029976.33198.0873
L-Metanephrine_1L-MetanephrineME105286688084C055883.12198.1125
L-Metanephrine_2L-MetanephrineME105287688084C055886.63198.1126
2-Oxopropyl-CoM2-Oxopropyl-CoMME104329443231C114975.86199.009
MonuronMonuronME1053608800C190871.66199.0636
L-Mimosine_1MimosineME105290440473C047713.43199.0714
L-Mimosine_2MimosineME105291440473C047714.37199.0714
5-Acetylamino-6-amino-3-methyluracil_25-Acetylamino-6-amino-3-methyluracilME10452288299C163663.79199.0827
5-Acetylamino-6-amino-3-methyluracil_45-Acetylamino-6-amino-3-methyluracilME10452488299C163666.45199.0827
5-Acetylamino-6-amino-3-methyluracil_15-Acetylamino-6-amino-3-methyluracilME10452188299C163661.42199.0828
5-Acetylamino-6-amino-3-methyluracil_35-Acetylamino-6-amino-3-methyluracilME10452388299C163662.62199.0828
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate-ME1048349543088C065799.13199.0963
HercynineHercynineME1051545459798C055759.07199.1321
SlaframineSlaframineME10573188363C061857.44199.1441
(-)-Menthyl acetate_1Menthyl acetateME10412127867C0987012.69199.1694
(-)-Menthyl acetate_2Menthyl acetateME10412227867C0987015.15199.1694
(-)-Menthyl acetate_3Menthyl acetateME10412327867C098709.95199.1694
(-)-Menthyl acetate_4Menthyl acetateME10412427867C0987010.9199.1694
O-Phospho-L-homoserineO-PhosphohomoserineME105530151187C011028.06200.0323
Clavulanic acidClavulanateME1048525280980C066626.68200.0554
DictamnineDictamnineME10496968085C106606.53200.0715
gamma-Glutamyl-beta-aminopropiononitrile_1gamma-Glutamyl-beta-aminopropiononitrileME105102440920C061144.68200.103
gamma-Glutamyl-beta-aminopropiononitrile_3gamma-Glutamyl-beta-aminopropiononitrileME105104440920C061143.17200.1031
gamma-Glutamyl-beta-aminopropiononitrile_2gamma-Glutamyl-beta-aminopropiononitrileME105103440920C061146.29200.1033
Tussilagine_1TussilagineME105845185071C104119.72200.1281
Tussilagine_2TussilagineME105846185071C104113.78200.1281
Tussilagine_3TussilagineME105847185071C104112.29200.1281
DodecanamideDodecanamideME10501514256C1383112.63200.2011
Difloxacin-ME10498056206C112341.21200.577
S-Acetylphosphopantetheine_1S-AcetylphosphopantetheineME105709440096C037258.72201.06
S-Acetylphosphopantetheine_2S-AcetylphosphopantetheineME105710440096C037257.19201.0602
Diamidafos-ME10495515643C190359.51201.0778
Dihydroclavaminic acidDihydroclavaminic acidME104989441125C066592.25201.0871
5-Methyldeoxycytidine diphosphate-ME10455725202224C041877.93201.527
CyclamateCyclamic acidME1048907533C193784.36202.0505
D-(+)-GALACTOSAMINEGalactosamineME104911318324-0.72202.0687
Bergaptol_1BergaptolME1047355280371C007588.27203.0339
Bergaptol_3BergaptolME1047375280371C0075810.9203.0341
Bergaptol_2BergaptolME1047365280371C007583.5203.0348
MANNOSEMannoseME10531618950C001590.77203.0526
Diethyl 2-methyl-3-oxosuccinate4-Heptenal diethyl acetalME10497297750C040677.33203.0915
Proclavaminic acid_1Proclavaminic acidME105640194953C066581.05203.1027
Proclavaminic acid_2Proclavaminic acidME105641194953C066582.52203.1028
Sebacic acid_1Sebacic acidME1057225192C082778.25203.1279
Sebacic acid_2Sebacic acidME1057235192C082779.94203.1279
Arg-OEtEthyl arginateME104691439495C014041.06203.1505
alpha-Curcumene_1-ME104646442360C0964911.55203.1795
alpha-Curcumene_2-ME104647442360C096499.47203.1795
N2-Acetyl-L-aminoadipate_5N-Acetyl-2-aminoadipic acidME105397443992C129869.47204.0863
N2-Acetyl-L-aminoadipate_1N-Acetyl-2-aminoadipic acidME105393443992C129860.86204.0869
N2-Acetyl-L-aminoadipate_2N-Acetyl-2-aminoadipic acidME105394443992C129865.75204.0869
N2-Acetyl-L-aminoadipate_3N-Acetyl-2-aminoadipic acidME105395443992C129861.91204.0869
N2-Acetyl-L-aminoadipate_4N-Acetyl-2-aminoadipic acidME105396443992C129867.07204.0869
L-TryptophanamideTryptophanamideME105302439356C009779.47204.1137
9-Methylthiononanaldoxime9-MethylthiononanaldoximeME10461025010752C172531.74204.1423
D-SORBITOLSorbitolME105027453C007940.77205.0683
3-Butylidene-7-hydroxyphthalide_1PhthalideME1043685281559C0992114.83205.0862
3-Butylidene-7-hydroxyphthalide_2PhthalideME1043695281559C0992110.89205.0862
2-Oxo-8-methylthiooctanoic acid-ME10431944237313C172248.85205.089
L-TryptophanTryptophanME1053016305C000787.73205.0973
Dihydroaceanthrylene-ME104986160539C194012.24205.1007
N6-Acetyl-N6-hydroxy-L-lysineN(6)-Acetyl-N(6)-hydroxy-lysineME105400128888C039556.16205.1191
4'-Hydroxy-3'-prenylacetophenone-ME104469442916C107027.62205.1231
BufotenineBufoteninME10476910257C082997.71205.1333
PentalenenePentaleneneME105569194140C0184111.98205.1951
Xanthurenic acidXanthurenic acidME1058855699C024707.61206.045
LipoamideLipoamideME105277863C002483.44206.0661
Indolelactate_1Indolelactic acidME10520292904C020439.45206.0814
Indolelactate_2Indolelactic acidME10520392904C020437.67206.0818
N-Acetyl-D-fucosamineN-Acetyl-D-fucosamineME10540511954186C154807.49206.1024
TetrahomomethionineTetrahomomethionineME10578446878442C172258.76206.121
PantothenolPantothenolME105552131204C059446.51206.1389
Oxidized Oplophorus luciferin-ME1055475326781C1503810.48206.5859
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_2Homocitric acidME10416320849228C012516.04207.049
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_1Homocitric acidME10416220849228C012517.73207.0493
IbuprofenIbuprofenME1051803672C015888.13207.1379
alpha-Irone_2alpha-IroneME1046535371002C0969014.68207.1745
alpha-Irone_1alpha-IroneME1046525371002C0969010.78207.1746
p-Aminobenzamidine dihydrochloride-ME10554975626C116289.03208.0394
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalospori...-ME104150440452C047128.05208.0438
4-(2-Aminophenyl)-2,4-dioxobutanoate_24-(2-Aminophenyl)-2,4-dioxobutanoic acidME104422472C012528.91208.0606
4-(2-Aminophenyl)-2,4-dioxobutanoate_14-(2-Aminophenyl)-2,4-dioxobutanoic acidME104421472C012527.98208.0607
S-(2-Hydroxyethyl)-N-acetyl-L-cysteineN-Acetyl-S- (2-hydroxyethyl)-cysteineME105702108009C148762.65208.0639
N-Acetyl-L-phenylalanine_1N-AcetylphenylalanineME10542374839C035198.87208.0969
N-Acetyl-L-phenylalanine_2N-AcetylphenylalanineME10542474839C035199.75208.097
5-(alpha-Phenylethyl)semioxamazide-ME104513249877C154187.1208.1083
3-(Dimethylamino)propyl benzoate3-(Dimethylamino)propyl benzoateME1043472249229C141687.18208.1332
(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclop...-ME10414041539C198441.99209.014
2-(2'-Methylthio)ethylmalic acid-ME10422924883456C172104.03209.048
1-Naphthaleneacetic acid sodium salt-ME10421923694671C185347.92209.0567
Dihydrolipoate(R)-Dihydrolipoic acidME104992421C021472.72209.0671
6-Methoxymellein_2-ME10458683412C023814.82209.0802
6-Methoxymellein_1-ME10458583412C023818.26209.0805
L-KynurenineKynurenineME105279161166C003283.59209.0921
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate-ME104732440386C0456110.97209.1172
PilocarpinePilocarpineME1056145910C074748.25209.1285
4-Heptyloxyphenol_14-HeptyloxyphenolME10445925641C1423613.19209.1537
4-Heptyloxyphenol_24-HeptyloxyphenolME10446025641C1423614.03209.1537
4-Heptyloxyphenol_34-HeptyloxyphenolME10446125641C142369.29209.1537
4-Heptyloxyphenol_44-HeptyloxyphenolME10446225641C142368.31209.1537
N-BenzyloxycarbonylglycineN-BenzyloxycarbonylglycineME10543614349C037108.65210.0762
4-Acetamido-2-amino-6-nitrotoluene-ME1044329543177C164202.13210.0872
Tyr-OEtEthyl tyrosinateME10585070364C014586.95210.1124
ProsulfuronProsulfuronME10565491751C109509.62210.5521
1,5-Naphthalene diisocyanate-ME10420018503C194648.4211.0496
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME10419479437C163617.62211.0826
Phosphoagmatine-ME10560272734288C027267.6211.0948
Sinapyl alcoholSinapyl alcoholME1057305280507C023259.83211.0966
AprobarbitalAprobarbitalME1046886464C078266.51211.1078
(-)-Jasmonic acidJasmonic acidME1041155281166C084919.1211.1329
Cyclosulfamuron-ME1049056451137C184398.57211.5599
Phosphocreatine_2PhosphocreatineME105605587C023051.57212.0438
Phosphocreatine_1PhosphocreatineME105604587C023055.35212.0441
DIMBOA2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-oneME1050022358C047207.11212.0558
2-Nitrofluorene2-NitrofluoreneME10431711831C109239.34212.0701
6-Carboxy-5,6,7,8-tetrahydropterin-ME10457744123380C202392.71212.0778
Methyldopa anhydrous_3MethyldopaME10534238853C071942.77212.0917
Methyldopa anhydrous_1MethyldopaME10534038853C071946.48212.0919
Methyldopa anhydrous_2MethyldopaME10534138853C071949.69212.092
Zalcitabine_1ZalcitabineME10589124066C072071.57212.1031
Zalcitabine_2ZalcitabineME10589224066C072073.71212.1031
Trp-P-1-ME1058425284474C193069.05212.1184
Mescaline_2MescalineME1053274076C065467.6212.1277
Mescaline_1MescalineME1053264076C065466.69212.128
Mescaline_3MescalineME1053284076C065468.66212.1281
Isouron-ME10522541648C184323.59212.1394
2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole-ME10427561205C191896.39213.0084
DanieloneDanieloneME104920146167C106748.28213.0757
Ginkgolide B-ME1051226324617C076029.11213.0759
Benzoin_2BenzoinME1047308400C0140810.62213.0913
Benzoin_1BenzoinME1047298400C014089.69213.0921
Pyocyanine-ME1056686817C017489.15213.1016
7-Deoxyloganetin-ME10459210262598C207907.68213.1122
ButabarbitalButabarbitalME1047722479C078276.98213.1235
Cucurbic acid_1Cucurbic acidME1048805281159C084829.17213.1485
Cucurbic acid_2Cucurbic acidME1048815281159C0848212.59213.1488
OmethoateOmethoateME10552914210C186623.52214.03
N,N-Dihydroxy-L-tyrosineN,N-Dihydroxy-tyrosineME1053855461147C155036.72214.0712
ArchangelicinArchangelicinME1046905281371C0911610.22214.0907
N-(3-Oxohexanoyl)homoserine lactoneN-(3-Oxo-hexanoyl)-homoserine lactoneME105372119133C118397.58214.1074
N-Heptanoylhomoserine lactoneN-Heptanoyl-homoserine lactoneME105467443437C1184410.19214.1439
GuanadrelGuanadrel SulfateME10514038521C070358.2214.1549
Dimexano-ME10500415115C191182.02214.9325
CITRATECitric acidME104847311C001582.03215.0163
ISOCITRIC ACIDIsocitric acidME1052111198C003111.17215.0164
Dibenzo[1,4]dioxin-2,3-dione_2-ME104959192833C038619.03215.0337
Dibenzo[1,4]dioxin-2,3-dione_1-ME104958192833C038617.37215.0339
3,4-Dihydroxy-3,4-dihydro-9-fluorenone3,4-Dihydroxy-3,4-dihydro-9-fluorenoneME104351441320C0772211.4215.0704
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME105336439447C012237.8215.1257
DethiobiotinDethiobiotinME104948445027C019096.21215.1393
3-Oxododecanoic acid_13-Oxododecanoic acidME104414439717C0236711.4215.1641
3-Oxododecanoic acid_23-Oxododecanoic acidME104415439717C0236713.17215.1642
3-Oxododecanoic acid_33-Oxododecanoic acidME104416439717C0236710.09215.1642
4-Nitro-6-oxohepta-2,4-dienedioate-ME10448650990930C203670.72216.0146
Succinylproline_1SuccinylprolineME105759194156C117111.6216.0867
Succinylproline_2SuccinylprolineME105760194156C117118.76216.0867
dl-Methylephedrine hydrochloride-ME10501013666C136398.51216.1143
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME104278443587C120272.92216.1232
Ethyl 3-(N-butylacetamido)propionate_3-ME105052104150C1883010.86216.1595
Ethyl 3-(N-butylacetamido)propionate_2-ME105051104150C188308.24216.1596
Ethyl 3-(N-butylacetamido)propionate_1-ME105050104150C188309.54216.1597
1,2-Dihydroxydibenzothiophene1,2-DihydroxydibenzothiopheneME104193441151C067226.87217.0328
5-Carboxy-2-oxohept-3-enedioate5-Carboxy-2-oxohept-3-enedioateME1045355280642C040524.43217.0342
Nithiazide-ME1054848776C194686.93217.0383
gamma-Glutamyl-gamma-aminobutyraldehyde_1gamma-Glutamyl-gamma-aminobutyraldehydeME10510523724544C157004.48217.1184
gamma-Glutamyl-gamma-aminobutyraldehyde_2gamma-Glutamyl-gamma-aminobutyraldehydeME10510623724544C157006.21217.1184
Atractylone-ME1047033080635C1691915.54217.1588
12-Hydroxydodecanoic acid_112-Hydroxy lauric acidME10421079034C0831712.69217.1799
12-Hydroxydodecanoic acid_212-Hydroxy lauric acidME10421179034C0831710.76217.1801
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate-ME1042369548691C0469010.68218.0659
(S)-beta-Methylindolepyruvate-ME104173440163C039148.94218.0814
PymetrozinePymetrozineME1056679576037C185907.48218.1026
N-Acetyl-L-citrullineN-AcetylcitrullineME105412656979C155322.24218.1135
O-Propanoylcarnitine_1CAR 3:0ME105531188824C030176.84218.1387
O-Propanoylcarnitine_2CAR 3:0ME105532188824C030179.01218.1387
5-Sulfosalicylate_25-Sulfosalicylic acidME1045697322C161995.53218.9951
5-Sulfosalicylate_15-Sulfosalicylic acidME1045687322C161994.24218.9952
Dihydroeuparin-ME104990186059C087449.46219.1021
D-LysopineD-LysopineME105011193187C040201.4219.1338
alpha-Sinensal_1SinensalME1046605281534C0972914.42219.1745
alpha-Sinensal_2SinensalME1046615281534C097299.52219.1745
alpha-Sinensal_3SinensalME1046625281534C0972915.91219.1745
alpha-Sinensal_4SinensalME1046635281534C0972912.9219.1745
5-Hydroxyindolepyruvate5-HydroxyindolepyruvateME104544440742C056469.92220.0595
O-Succinyl-L-homoserineo-SuccinylhomoserineME105540439406C011183.38220.0815
AniracetamAniracetamME1046762196C1335510.23220.0969
PantothenatePantothenic acidME105551988C008646.72220.1179
PentahomomethioninePentahomomethionineME10556846878443C172299.47220.1365
3-(Imidazol-4-yl)-2-oxopropyl phosphate_2Imidazole acetol-phosphateME104349792C012675.15221.0332
3-(Imidazol-4-yl)-2-oxopropyl phosphate_1Imidazole acetol-phosphateME104348792C012674.24221.0333
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate-ME10414216730035C012758.68221.0438
Thidiazuron_2-ME10579640087C188122.28221.0492
Thidiazuron_1-ME10579540087C188125.37221.0494
AMCCN-Acetyl-S-(n-methylcarbamoyl)cysteineME1046664489451C114909.27221.0596
(R)-(Homo)2-citrate-ME10415824892801C165834.03221.0662
5-Hydroxy-L-tryptophan_15-Hydroxy-tryptophanME104546439280C006433.97221.0921
5-Hydroxy-L-tryptophan_25-Hydroxy-tryptophanME104547439280C006436.85221.0921
5-Hydroxy-L-tryptophan_35-Hydroxy-tryptophanME104548439280C006432.28221.0922
Precocene II_1Precocene IIME10563412565C0901814.31221.1172
Precocene II_2Precocene IIME10563512565C0901810.58221.1176
Oblongolide_1OblongolideME105523176630C0951915.56221.1538
Oblongolide_2OblongolideME105524176630C0951914.04221.1538
2-trans,6-trans-Farnesal_2(2-trans,6-trans)-FarnesalME1043365280598C034618.25221.1898
2-trans,6-trans-Farnesal_1(2-trans,6-trans)-FarnesalME1043355280598C034619.41221.1902
2-trans,6-trans-Farnesal_3(2-trans,6-trans)-FarnesalME1043375280598C0346110.9221.1902
ChloridazonChloridazonME10481115546C185705.54222.043
6-Hydroxyindolelactate-ME104582440750C056578.44222.076
Metaxalone_2MetaxaloneME10533015459C079348.68222.1124
Metaxalone_1MetaxaloneME10532915459C0793410.59222.1125
FormetanateFormetanateME10508231099C186686.74222.1239
ProcarbazineProcarbazineME1056394915C074027.68222.1601
3-Sulfomuconate-ME1044199543213C066754.25222.9908
2-(3'-Methylthio)propylmalic acid_12-(3-Methylthiopropyl)malic acidME10423024883455C1721414.93223.0635
2-(3'-Methylthio)propylmalic acid_32-(3-Methylthiopropyl)malic acidME10423224883455C1721415.8223.0635
2-(3'-Methylthio)propylmalic acid_42-(3-Methylthiopropyl)malic acidME10423324883455C1721414.02223.0635
2-(3'-Methylthio)propylmalic acid_22-(3-Methylthiopropyl)malic acidME10423124883455C1721411.29223.0636
IsoflavoneIsoflavoneME10521472304C0079910.07223.0762
Apiole_4ApioleME10468610659C104299.26223.0961
Apiole_1ApioleME10468310659C1042912.53223.0966
Apiole_3ApioleME10468510659C1042911.19223.0966
Apiole_2ApioleME10468410659C1042910.09223.0967
Dehydrovomifoliol_2DehydrovomifoliolME104937688492C025337.75223.1328
Dehydrovomifoliol_1DehydrovomifoliolME104936688492C0253310.12223.133
Miotine_1MiotineME10535646093C117637.52223.1438
Miotine_2MiotineME10535746093C117638.5223.1441
RishitinRishitinME105698108064C097159.91223.1693
Bendiocarb_3BendiocarbME1047182314C144336.58224.0915
Bendiocarb_1BendiocarbME1047162314C144337.69224.0917
Bendiocarb_2BendiocarbME1047172314C1443310.01224.0918
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-...-ME10443153297437C195634.29224.1029
Cerulenin_1CeruleninME1048065282054C1205810.86224.1282
Cerulenin_2CeruleninME1048075282054C120587.19224.1282
Nifuradene-ME1054789568055C192727.96225.0613
3-HYDROXYKYNURENINEHydroxykynurenineME10439089C032273.36225.087
Aspidinol_1AspidinolME104698122841C106739.19225.112
Aspidinol_2AspidinolME104699122841C1067310.15225.1122
(6S,9R)-Vomifoliol_2(6S,9R)-VomifoliolME1041485280462C017609.2225.1482
(6S,9R)-Vomifoliol_1(6S,9R)-VomifoliolME1041475280462C0176013.68225.1486
4-Amino-4-deoxychorismate_14-Amino-4-deoxychorismic acidME1044406857399C113557.7226.071
4-Amino-4-deoxychorismate_34-Amino-4-deoxychorismic acidME1044426857399C113558.75226.071
4-Amino-4-deoxychorismate_24-Amino-4-deoxychorismic acidME1044416857399C113552.23226.0717
DEOXYCYTIDINEDeoxycytidineME10494213711C008812.22226.0823
EthiofencarbEthiofencarbME10504534766C186498.26226.0895
AcyclovirAciclovirME1046292022C068105.52226.0936
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butaned...-ME10418053297440C195777.28226.1186
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butaned...-ME10418153297440C195773.59226.1186
Terbutaline_1TerbutalineME1057795403C071299.64226.1437
Terbutaline_2TerbutalineME1057805403C0712910.57226.1437
Radium-226-ME1056839877911C164562.25227.0323
5-Acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME104525108214C163653.04227.0775
Cyclopenta[cd]pyrene-ME10490033743C191737.35227.0849
Genipin_2GenipinME105116442424C097808.82227.091
Genipin_1GenipinME105115442424C097809.69227.0916
3'-Demethylstaurosporine-ME10437521581287C0734910.48227.099
Porphobilinogen_2PorphobilinogenME1056311021C009313.07227.1025
Porphobilinogen_1PorphobilinogenME1056301021C009316.86227.1027
Butopyronoxyl-ME10478210760C191429.4227.1279
Pentobarbital_1PentobarbitalME1055734737C074226.41227.139
Pentobarbital_2PentobarbitalME1055744737C074227.7227.1391
1,8-Diazacyclotetradecane-2,9-dione1,8-Diazacyclotetradecane-2,9-dioneME10420116C042777.35227.1753
Myristoleic acid_1Myristoleic acidME1053665281119C0832212.97227.2005
Myristoleic acid_2Myristoleic acidME1053675281119C0832211.24227.2005
FlucloxacillinFlucloxacillinME10507721319C117487.34227.5365
L-Arogenate_2Arogenic acidME10524525244469C008266.6228.0863
L-Arogenate_1Arogenic acidME10524425244469C008262.58228.0866
DeoxycytidineDeoxycytidineME10494313711C008812.1228.098
N-Acetoxy-4-aminobiphenyl-ME105403189661C0362110.5228.1021
EuxanthoneEuxanthoneME1050645281631C1006110.39229.0505
Chloromethiuron-ME1048123034465C190262.33229.0552
2-Methyl-4-chlorophenoxybutyric acid-ME1043137207C185296.3229.063
DeoxyuridineDeoxyuridineME10494513712C005263.21229.0822
Resveratrol_2ResveratrolME105686445154C035828.9229.0856
Resveratrol_1ResveratrolME105685445154C035829.95229.086
Glyphosate-isopropylammonium-ME10513838078C185647.87229.0951
(S)-ATPA_2(S)-ATPAME104172447407C137337.6229.1184
(S)-ATPA_1(S)-ATPAME104171447407C137331.55229.1185
Traumatic acid_1Traumatic acidME1058265283028C163089.24229.1433
Traumatic acid_2Traumatic acidME1058275283028C1630810.61229.1434
4-Bromophenylthiourea_14-BromophenylthioureaME1044472735620C146442.77230.9585
4-Bromophenylthiourea_24-BromophenylthioureaME1044482735620C146441.42230.9585
Asulam-ME10470118752C183507.45231.0444
2,4,6-Trihydroxybenzophenone2,4,6-TrihydroxybenzophenoneME10424977093C063564.5231.0654
N1-Acetyl-tabtoxinine-beta-lactam-ME10539092042784C209212.09231.0976
Dodecanedioic acidDodecanedioic acidME10501612736C026789.12231.1592
AminopyrineAminophenazoneME1046676009C075397.53232.1448
O-ButanoylcarnitineCAR 4:0ME105525213144C028627.53232.1542
Boc-Asn_1-ME10475582035C014103.04233.1133
Boc-Asn_2-ME10475682035C014104.55233.1133
Boc-Asn_3-ME10475782035C014102.21233.1133
EncecalinEncecalinME105036114703C090059.17233.1174
Piperazine adipate-ME1056238905C138116.91233.1496
Alantolactone_2AlantolactoneME10463772724C0928910.88233.1536
Alantolactone_1AlantolactoneME10463672724C092899.77233.1538
SulbactamSulbactamME105761130313C077705.02234.0429
HexahomomethionineHexahomomethionineME10515946878444C1723310234.1532
2-Iodophenol methyl ether-ME10430868257C035750.62234.9607
Ferrous lactate_1-ME10507422197C173821.49234.9898
Ferrous lactate_2-ME10507522197C173823.65234.99
2,4-DPDichlorpropME1042568427C110208.07234.9926
3-(3,4-Dichlorophenyl)-1-hydroxy-1-methylurea-ME10434211954136C152502.03235.0028
Benzo[b]naphtho[2,1-d]thiophene_2-ME1047249198C201247.82235.057
Benzo[b]naphtho[2,1-d]thiophene_1-ME1047239198C201249.11235.0578
(R)-(Homo)3-citrate_1-ME10415924892804C165986.75235.0803
(R)-(Homo)3-citrate_2-ME10416024892804C165989.91235.0823
1'-Acetoxychavicol acetate_2-ME104214119104C1042610.14235.0964
1'-Acetoxychavicol acetate_1-ME104213119104C1042611.19235.0966
Strigolactone ABC-rings_2-ME10574946174042C1803610.57235.1323
Strigolactone ABC-rings_1-ME10574846174042C180369.61235.1328
Bakkenolide A_2Bakkenolide AME104711442173C093509.4235.1692
Bakkenolide A_1Bakkenolide AME104710442173C0935014.28235.1693
Bakkenolide A_3Bakkenolide AME104712442173C0935010.32235.1693
LophophorineLophophorineME10529328654C0957310.1236.1282
Fenpiclonil-ME10507391724C142683.33236.9986
11-Hydroxycanthin-6-oneAmalorinME104207337601C092128.07237.0661
L-Formylkynurenine_1N-Formyl-L-kynurenineME105260439788C027003.23237.0864
L-Formylkynurenine_2N-Formyl-L-kynurenineME105261439788C027006.9237.087
L-Formylkynurenine_3N-Formyl-L-kynurenineME105262439788C027004.1237.087
3-Dimethylallyl-4-hydroxymandelic acid-ME104376443851C1245710.53237.1119
CarbetamideCarbetamide ME10479427689C110757.27237.1234
4-Heptyloxybenzoic acid_2-ME10445885154C142749.06237.1485
4-Heptyloxybenzoic acid_1-ME10445785154C1427410.65237.1486
Latia luciferin_1Latia luciferinME1052485280505C0229310.12237.1849
Latia luciferin_2Latia luciferinME1052495280505C022938.77237.1849
Drazoxolon_1-ME1050259570206C189291.04238.0379
Drazoxolon_2-ME1050269570206C189297.38238.0386
N-Acetyl-D-glucosaminateN-acetyl-glucosaminic acidME10540716126799C011332.02238.092
SepiapterinSepiapterinME1057255200C008353.38238.0935
GigantineGigantineME105121442237C094458.51238.1437
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline-ME105488440630C053148.45238.1598
Chlorfenac-ME1048096805C191141.13238.9431
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME10436315944652C201999.71239.1272
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME10436215944652C201998.81239.1274
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME10436115944652C2019913.25239.1276
CentarolCentarolME104805442349C096329.39239.2006
DianthalexinDianthalexinME1049565281158C084779.51240.0648
Dihydrobiopterin_24a-Carbinolamine tetrahydrobiopterinME104988119055C002682.05240.1084
Dihydrobiopterin_14a-Carbinolamine tetrahydrobiopterinME104987119055C002683.21240.1091
IsoetharineIsoetharineME1052123762C070538.92240.159
Levamisole hydrochlorideLevamisoleME10525727944C079064.21241.0551
HomocarnosineHomocarnosineME10516610243361C008842.03241.1295
PirbuterolPirbuterolME1056264845C078076.43241.1545
Yersiniabactin_1YersiniabactinME1058895462519C120388.08241.5653
5-Methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME104553440055C035924.7242.1135
N-(3-Oxooctanoyl)homoserine lactoneN-(3-Oxo-octanoyl)-homoserine lactoneME105373127293C118418.62242.1386
CBS 113A-ME104803163834C140814.15243.0344
LumichromeLumichromeME1053085326566C017278.17243.0867
ThymidineThymidineME1058015789C002141.27243.0976
FenoprofenFenoprofenME1050723342C069979.5243.102
Diphenylcarbazide-ME1050078789C112328.28243.1228
Bisphenol BBisphenol BME10475366166C1422515.54243.1382
N-ACETYL-D-GALACTOSAMINEN-AcetylgalactosamineME10540635717C011320.87244.0794
CytidineCytidineME1049076175C004751.84244.0929
Biotin amideBiotin amideME10474883831C018931.33244.1114
Sulfoquinovose_2SulfoquinovoseME10576710880539C208294.74245.0333
Sulfoquinovose_1SulfoquinovoseME10576610880539C208291.87245.0335
ApraclonidineApraclonidineME1046872216C076686.44245.0352
Penicillenic acid_2-ME10556744146921C117473.78245.059
Penicillenic acid_1-ME10556644146921C117472.26245.06
UridineUridineME1058596029C002991.55245.077
PiceatannolPiceatannolME105613667639C0590110.65245.0809
BiotinBiotinME104747171548C001206.71245.0954
EtomidateEtomidateME10506236339C075228.64245.1285
N-(6-Aminohexanoyl)-6-aminohexanoate_2-ME1053755245705C012558.05245.186
N-(6-Aminohexanoyl)-6-aminohexanoate_1-ME1053745245705C012557.11245.1862
Chlorphenesin carbamateChlorphenesin carbamateME1048132724C079308.01246.0524
Proglinazine-ME10564314621415C191051.55246.0742
5'-Deoxy-5-fluorocytidine_2-ME10453710037499C166354.2246.0873
5'-Deoxy-5-fluorocytidine_1-ME10453610037499C1663510.9246.0887
IsovalerylcarnitineCAR 4:0;3MeME1052266426851C208268.14246.1698
Isopentenyl diphosphate_1Isopentenyl-diphosphateME1052171195C001293.14247.0126
Isopentenyl diphosphate_3Isopentenyl-diphosphateME1052191195C001295.6247.0126
Isopentenyl diphosphate_2Isopentenyl-diphosphateME1052181195C001296.75247.0131
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME105410439917C031379.54247.1076
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME10425056927717C199726.01247.1287
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME10425156927717C199726.94247.1287
alpha-Santoninalpha-SantoninME104659221071C022069.51247.1329
D-OctopineD-OctopineME105014108172C041372.1247.1398
HypaphorineLenticinME105177442106C092138.11247.1444
Forchlorfenuron_1ForchlorfenuronME10508093379C186046.57248.0587
Forchlorfenuron_2ForchlorfenuronME10508193379C186043.16248.0588
DCIAsp-Cys-IleME104928-C117722.16248.0593
3-Nitrofluoranthene-ME10441213462C144068.25248.0718
N-Succinyl-L-glutamateN2-SuccinylglutamateME105514440847C059313.69248.0765
LinamarinLinamarinME10527311128C015942.24248.1127
FagaramideFagaramideME1050655281772C1045510.34248.1283
MeperidineMeperidineME1053254058C071289.4248.1647
3,5-Dichloro-4-hydroxyphenylpyruvate3,5-Dichloro-4-hydroxyphenylpyruvateME104359440297C043236.14248.9715
2,4-DB4-(2,4-dichlorophenoxy)butanoic acidME1042521489C144048.61249.0084
LinuronLinuronME1052769502C110076.7249.0184
Prenyl caffeatePrenyl caffeateME1056385281790C1048710.6249.112
1,2-Dihydrosantonin_11,2-DihydrosantoninME104190-C0277110.42249.1484
1,2-Dihydrosantonin_21,2-DihydrosantoninME104191-C027719.32249.1484
S-AcetyldihydrolipoamideS-AcetyldihydrolipoamideME1057081076C011366.79250.0936
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dien...-ME10429854675786C077343.24251.0541
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME105108123938C0066913.9251.0702
Diisopropyl phthalate_2-ME10499911799C144689.19251.1274
Diisopropyl phthalate_1-ME10499811799C1446810.95251.1277
Diisopropyl phthalate_3-ME10500011799C1446812.25251.1278
N-CaffeoylputrescineN-CaffeoylputrescineME1054385280559C030027.6251.1385
Gemfibrozil_3GemfibrozilME1051133463C070209.49251.163
Gemfibrozil_1GemfibrozilME1051113463C0702013.01251.1641
Gemfibrozil_2GemfibrozilME1051123463C0702014.46251.1641
Gemfibrozil_4GemfibrozilME1051143463C0702010.98251.1641
Methyl farnesoate_1-ME1053385275508C1650314.41251.2005
Methyl farnesoate_2-ME1053395275508C1650310.87251.2005
Uracil mustard-ME1058536194C116864.12252.029
N-FeruloylglycineN-FeruloylglycineME10545925245295C025648.5252.0864
5'-DEOXYADENOSINE5'-DeoxyadenosineME104538439182C051986.17252.1089
Prosulfocarb-ME10565362020C187609.73252.1429
Furmecyclox_1FurmecycloxME10509743359C1891211.17252.1595
Furmecyclox_2FurmecycloxME10509843359C189129.16252.1595
Nupharamine-ME10552010911986C174649.72252.1958
NebularineNebularineME10545068368C017366.92253.0932
3-Hydroxyhexobarbital_13'-HydroxyhexobarbitalME104387439898C030687.32253.1183
3-Hydroxyhexobarbital_23'-HydroxyhexobarbitalME104388439898C030688.71253.1184
Cuauhtemone_2CuauhtemoneME104878442357C0964510.58253.1795
Cuauhtemone_1CuauhtemoneME104877442357C096459.37253.1797
Cuauhtemone_3CuauhtemoneME104879442357C0964513.33253.1797
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolin...-ME10451154675771C056412.71254.0298
ThiorphanThiorphanME1057993132C016199.91254.0846
Neopterin_2NeopterinME1054524455C059266.13254.0882
Neopterin_1NeopterinME1054514455C059261.5254.0884
Diclomezine-ME10496893341C184582.03255.0092
Nifurthiazole-ME1054793607071C192406.86255.0188
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME10455268759C058444.49255.0651
S-(Phenylacetothiohydroximoyl)-L-cysteine-ME10570625246415C172378.57255.0797
2-Hydroxyfelbamate_22-HydroxyfelbamateME10430410400039C165821.22255.0975
2-Hydroxyfelbamate_12-HydroxyfelbamateME10430310400039C165826.97255.0976
Midodrine_1MidodrineME1053544195C078907.27255.1337
Midodrine_2MidodrineME1053554195C078905.72255.1338
Kikkanol A-ME10523410706137C176039.57255.1948
Sulbactam sodiumSulbactam sodiumME10576223663973C140015.13256.0251
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypro...7,8-DihydroneopterinME10427365074C048741.59256.1037
N-D-Glucosylarylamine_3N-D-GlucosylarylamineME105448439919C031423.8256.1178
N-D-Glucosylarylamine_1N-D-GlucosylarylamineME105446439919C031427.4256.1181
N-D-Glucosylarylamine_2N-D-GlucosylarylamineME105447439919C031428.58256.1181
HC Blue No.1-ME10514917734C192477.23256.1294
Meteloidine-ME1053325281864C108618.75256.1543
Diphenhydramine_1DiphenhydramineME1050053100C069609.71256.1694
Diphenhydramine_2DiphenhydramineME1050063100C0696010.89256.1695
3,9-Dihydroxypterocarpan(6aR,11aR)-3,9-DihydroxypterocarpanME104360162933C042718.94257.0811
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamideME10417911507134C154976.13257.113
AncymidolAncymidolME10467225572C187748.73257.1283
Pulcherriminic acidPulcherriminic acidME1056623083664C205158.58257.1496
4a-Hydroxytetrahydrobiopterin4a-HydroxytetrahydrobiopterinME104437129803C155222.63258.1198
(+)-ElaeocarpineElaeocarpineME104132442854C105919.38258.1495
ThalidomideThalidomideME1057915426C079109.01259.0725
Northienamycin_2-ME105513132448C173695.07259.0747
(1-Ribosylimidazole)-4-acetate_1Imidazoleacetic acid ribosideME104138440569C051311.42259.0924
(1-Ribosylimidazole)-4-acetate_2Imidazoleacetic acid ribosideME104139440569C051313.43259.0925
WyeroneWyeroneME105878643733C0846510.01259.0972
AcadesineAICARME10461517513C046633.27259.1038
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME105733657272C006709.33259.1178
Dibutyl adipate_2Dibutyl adipateME1049647784C1425313.15259.1904
Dibutyl adipate_1Dibutyl adipateME1049637784C142539.73259.1905
D-Galactose 6-sulfateGalactose 6-sulfateME104950439386C010677.67261.0288
IfosfamideIfosfamideME1051813690C070472.11261.0319
Biotin sulfoxideBiotin sulfoxideME10475083833C203867.28261.0903
CarisoprodolCarisoprodolME1047952576C079276.42261.1812
Methasulfocarb-ME10533493362C187467.38262.0191
Hymexazol O-glucosideHymexazol O-glucosideME105175443069C111026.62262.0923
Heterodendrin_1HeterodendrinME105156181804C083326.26262.1288
Heterodendrin_2HeterodendrinME105157181804C083328.12262.1288
Zinnimidine_1ZinnimidineME105896442878C1062614.64262.1439
Zinnimidine_2ZinnimidineME105897442878C1062612.23262.1439
Zinnimidine_3ZinnimidineME105898442878C1062611.23262.144
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1042175281976C118114.38263.0077
D-Mannitol 1-phosphateMannitol 1-phosphateME10501223615341C006448.98263.0519
MaclurinMaclurinME10531368213C099514.24263.055
CinoxacinCinoxacinME1048242762C080529.2263.0674
Methylripariochromene AMethylripariochromene AME105346-C0901510.9263.1274
MethohexitalMethohexitalME1053359034C078448.19263.139
3''-Hydroxy-geranylhydroquinone-ME10438625244947C1813210.17263.1643
Virol B-ME10587210753985C1999410.98263.2007
7-Mercaptoheptanoylthreonine-ME10459624892802C165948.9264.1266
Dimepiperate-ME10500391679C145718.09264.1425
Ozagrel hydrochloride-ME1055486438130C131446.91265.0739
2-(6'-Methylthio)hexylmalic acid-ME10423444237240C172261.83265.1117
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME10559392258C041488.05265.1181
AbscisateAbscisic acidME1046145280896C060829.5265.1434
Dehydrojuvabione_2DehydrojuvabioneME10493485259C0965711.21265.1796
Dehydrojuvabione_1DehydrojuvabioneME10493385259C0965713.05265.1798
Dehydrojuvabione_3DehydrojuvabioneME10493585259C0965710.05265.1798
Heptadecatrienoic acidHeptadecatrienoic acidME10515316061034C163448.07265.2152
N(alpha)-Benzyloxycarbonyl-L-leucine_1N-Benzyloxycarbonyl-L-leucineME10538074840C043358.5266.1386
N(alpha)-Benzyloxycarbonyl-L-leucine_2N-Benzyloxycarbonyl-L-leucineME10538174840C0433510.2266.1386
6-Acetophenazine-1-carboxylic acid1-Phenazinecarboxylic acid, 6-acetyl-ME104573443635C121206.69267.0775
Nevirapine_2NevirapineME1054584463C072639.02267.1228
12alpha-Hydroxyamoorstatin-ME1042095462416C087677.12267.1231
Nevirapine_1NevirapineME1054574463C072638.05267.1233
gamma-Glutamyltyramine-ME10510710214674C209269.13267.134
MukaadialMukaadialME105362159088C097028.86267.1581
Tributyl phosphateTributyl phosphateME10582831357C1443913.46267.1718
beta-Chloro-alpha-phenylbenzeneethanamine hydrochl...-ME10474111954169C154119.35268.0654
S-Ribosyl-L-homocysteine_1S-RibosylhomocysteineME10574124798681C035399.32268.0855
AdenosineAdenosineME10463260961C002125.83268.1042
Agaritine-ME104634439516C015503.37268.1292
CodonopsineCodonopsineME104857442631C101377.86268.1539
MetoprololMetoprololME1053494171C072028.88268.1906
Dichlorophen-ME1049663037C142923.3269.0133
CoumestrolCoumestrolME1048705281707C102053.32269.0444
InosineInosineME1052056021C002946.22269.0881
DeoxycoformycinPentostatinME104941439693C022671.79269.1242
Ripazepam-ME10569733474C1951810.95269.1385
Capsi-amideCapsiamideME10479347346C1751515.88270.2793
Calcium levulinate anhydrous-ME10478811578C183809.19271.0477
ApigeninApigeninME1046815280443C014779.57271.06
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine_1-ME10570446173869C172386.8271.0745
Clitidine_1-ME104853182378C199776.43271.0925
Clitidine_2-ME104854182378C199775.3271.0925
(+)-Medicarpin-ME10413373067C0172910.22271.0969
Dihydroxycarbazepine-ME10499483852C0749510.15271.108
17beta-Methylestra-1,3,5(10)-trien-3-ol17beta-Methylestra-1,3,5(10)-trien-3-olME10421211954100C150209.85271.2058
Deidaclin-ME10493873604C083294.45272.1127
7-Aminocephalosporanic acid7-Aminocephalosporanic acidME104590441328C077568.5273.0545
NaringeninNaringeninME105434439246C005099.66273.0759
ArbutinArbutinME104689440936C061867.83273.0974
4-(3-Methylbut-2-enyl)-L-tryptophan-ME10442325200966C0429010.27273.1598
3-Oxo-delta4-steroidAndrost-4-en-3-oneME104413439274C0061910.87273.2212
Dichlozoline-ME10496732253C189288.29274.0035
BrugineBrugineME104764442998C108497.21274.0923
HexadecasphinganineC16 SphinganineME105158656816C1391512.23274.2743
L-Iduronate 2-sulfateL-Iduronate 2-sulfateME105272439915C031262.64275.0072
4-Ketocyclophosphamide4-KetocyclophosphamideME10448033676C076448.05275.0115
2,3-Dihydrothienamycin-ME10424192042763C208208.12275.1057
Podocarpic acidPodocarpic acidME10562793017C0917110.3275.1641
L-Tyrosine_1TyrosineME1053036057C000828.65276.0525
LiriodenineLiriodenineME10527810144C095679.17276.0648
Biotin sulfoneBiotin sulfoneME10474983863C203873.49277.0854
Triphenylsilanol-ME10583569925C145499.05277.1046
ScorpioidinScorpioidinME10571811953939C0954810.76277.1435
Buddledin A_1Buddledin AME1047655281514C0962314.64277.1797
Buddledin A_2Buddledin AME1047665281514C0962312.23277.1797
Stearidonic acidStearidonic acidME1057445312508C1630010.21277.2164
MetazachlorMetazachlorME10533149384C109489278.1057
S-(2-Methylpropanoyl)-dihydrolipoamideS-(2-Methylpropionyl)-dihydrolipoamide-EME105703-C044241.58278.1232
Promacyl-ME10564436733C189559.64278.175
CyclophosphamideCyclophosphamideME1049042907C069338.39279.0427
alpha-Ribazole_2alpha-RibazoleME104658160433C057758.32279.1338
alpha-Ribazole_1alpha-RibazoleME104657160433C057757.33279.134
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME104288-C0334314.83279.1589
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME104289-C0334313.66279.1589
2-Ethylhexyl phthalate_4Monoethylhexyl phthalic acidME104291-C0334311.38279.1589
2-Ethylhexyl phthalate_3Monoethylhexyl phthalic acidME104290-C033439.74279.159
(6Z,9Z,12Z)-Octadecatrienoic acidgamma-Linolenic acidME1041495280933C0642611.41279.2319
Photinus luciferinPhotinus luciferinME10560725245427C027403.4281.0058
AutumnolideAutumnolideME104705442171C093469.88281.1373
LinoleateLinoleic acidME1052755280450C0159513.06281.2475
1-Methyladenosine1-MethyladenosineME10421827476C024943.77282.1197
PendimethalinPendimethalinME10556538479C110196.46282.1446
Dodemorph-ME10501861899C1878616.19282.2793
4,5-Methylenedioxy-6-hydroxyaurone_2CephaloceroneME1044305281293C087228.79283.0603
XylobioseXylobioseME105888-C016306.82283.1037
2-Aminoadenosine2-AminoadenosineME10427972200C009398.22283.1155
2-Acetoxyamino-1-methyl-6-phenylimidazo[4,5-b]pyri...-ME10427025092289C202879.18283.1181
GuanosineGuanosineME1051476802C003875.02284.0988
Amabiline_1AmabilineME104664-C102639.29284.1858
Amabiline_2AmabilineME104665-C102637.59284.1858
Biochanin ABiochanin AME1047465280373C0081410.29285.0758
XanthosineXanthosineME10588364959C017626.66285.083
Methyltrienolone17beta-Hydroxy-17-methylestra-4,9,11-trien-3-oneME105347261000C142578.63285.1847
HC Blue No. 2-ME10514836383C194297.6286.1399
(-)-Vestitone_1VestitoneME104126439310C0078610.52287.0915
AbacavirAbacavirME104613441300C076247.48287.1602
4-Dimethylallyl-L-abrine4-(3-Methylbut-2-enyl)-L-abrineME10445368294649C2041010.54287.1758
2,3-Dihydroxycyclopentaneundecanoic acid-ME104242243756C1498710.71287.2219
RetinolRetinolME105688445354C0047310.49287.2369
N1,N12-DiacetylspermineN1,N12-DiacetylspermineME105387132680C034136.19287.2439
Clavamycin E-ME10485146173893C173653.58288.1189
L-OctanoylcarnitineCAR 8:0ME10529211953814C0283810.05288.2171
DihydrokaempferolAromadendrinME104991122850C009748.05289.0697
6beta-Hydroxy-17beta-estradiol6beta-Hydroxyestradiol-17betaME104575440168C0393510.55289.1799
AcronycidineAcronycidineME10462595708C1063110.64290.1025
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquin...-ME10427425C052539.58290.1093
Tabtoxin-ME105769107817C209174.6290.1345
DeserpidineDeserpidineME1049478550C065419.23290.1388
N-Succinyl-LL-2,6-diaminoheptanedioateN-Succinyl-L,L-2,6-diaminopimelateME105515440333C044219.43291.1195
N-(L-Arginino)succinateArgininosuccinic acidME10538216950C0340610.93291.1305
AndrosteroneAndrosteroneME1046735879C0052310.92291.2318
2,7-Anhydro-alpha-N-acetylneuraminic acid_1N-Acetyl-2,7-anhydro-alpha-neuraminic acidME104265440369C045217.21292.1025
2,7-Anhydro-alpha-N-acetylneuraminic acid_2N-Acetyl-2,7-anhydro-alpha-neuraminic acidME104266440369C0452110.27292.1027
C20915-ME10478492042781C209159.05292.1517
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea-ME105370443080C1116310.61293.1278
Panfuran S-ME1055506414792C192892.86294.0846
AnastrozoleAnastrozoleME1046712187C081599.77294.17
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,...-ME104136-C0487514.31294.2067
EstazolamEstazolamME1050433261C069818.77295.0748
AspartameAspartameME104697134601C110457.85295.1289
2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phe...-ME104267257428C151939.32295.1443
PhytuberinPhytuberinME105612442387C0970912.88295.1903
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid_1-ME1041515280703C0459411.06295.2266
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid_2-ME1041525280703C0459410.1295.2268
N6,N6-DimethyladenosineN(6),N(6)-DimethyladenosineME105399440004C034166.35296.1355
3,3'-Dimethoxybenzidine-4,4'-diisocyanate-ME1043507069C194038.14297.0878
4-Nitrophenyl-3-ketovalidamine-ME104489440187C039956.75297.1081
DasytrichoneDasytrichoneME104923442586C1003510.43297.113
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_18R-HODEME1041555281117C0831814.71297.2421
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_28R-HODEME1041565281117C0831811.38297.2424
5'-Methylthioadenosine5'-MethylthioadenosineME104558439176C001707.43298.0968
Psicofuranine_1Angustmycin CME10565965086C053426.79298.1146
Psicofuranine_2Angustmycin CME10566065086C053425.62298.1147
N-(3-Oxododecanoyl)homoserine lactone-ME105371127864C1184010.07298.2015
BowdichioneBowdichioneME1047635281705C102026.93299.0553
DibenzylsuccinateDibenzyl succinateME1049627653C073329.76299.128
3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-...-ME104398253758C1511710.35299.2371
2-Oxooctadecanoic acid_12-Oxo-octadecanoic acidME104327439332C0086913.06299.2583
2-Oxooctadecanoic acid_22-Oxo-octadecanoic acidME104328439332C0086915.07299.2583
Phosphamidon-ME1056013032604C186896.43300.0764
7-Methylxanthosine7-MethylxanthosineME10460023724732C163526.65300.1076
Chrysoeriol_2ChrysoeriolME1048185280666C0429310.41301.0708
Chrysoeriol_1ChrysoeriolME1048175280666C042939.55301.071
TemazepamTemazepamME1057785391C0712511.54301.0753
Urate-3-ribonucleoside3-(beta-D-Ribofuranosyl)uric acidME105857-C055136.88301.0778
RetinoateRetinoic acidME105687444795C007779.4301.2161
Allylestrenol_1AllylestrenolME104642235905C1281110.51301.2525
Allylestrenol_2AllylestrenolME104643235905C1281111.58301.2528
FebrifugineFebrifugineME10507063224C106778.5302.15
Neostigmine bromideNeostigmine bromideME1054538246C081976.72303.071
HesperetinHesperetinME10515572281C017099.79303.0865
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide-ME10472241322C148538.09303.1006
trans,trans-Farnesyl phosphate-ME10582010357552C2012110.05303.1707
TributyrinTG 4:0/4:0/4:0ME1058296050C1387010.22303.1804
Testololactone-ME105782160753C046769.4303.1967
Pregnan-21-alPregnan-21-alME105636439338C0089111.05303.2682
M1-ME105312-C142067.6304.0143
Nicotianamine(R,S,S)-NicotianamineME1054719882882C053247.2304.1505
N-AcetylaspartylglutamateN-Acetyl-Asp-GluME105404188803C122703.13305.0978
beta-Cotonefuranbeta-CotonefuranME104743441781C087409.83305.1014
FenoldopamFenoldopamME1050713341C076936.94306.0899
CetraxateCetraxateME1048082680C0156410.12306.17
Bz-Arg-OEtBz-Arg-OEtME104783439543C016709.78307.1756
Compactin diol lactoneML 236AME104859173651C1418310.53307.1906
RuscopineRuscopineME105700441579C085109.45307.2122
Faropenem sodium_2FaropenemME10506823663972C133108.42308.0559
S-SuccinyldihydrolipoamideS(8)-SuccinyldihydrolipoamideME10574311953795C011696.11308.0992
Tebuconazole_2-ME10577686102C184896.94308.1527
Tebuconazole_1-ME10577586102C184899.3308.1528
Tebuconazole_3-ME10577786102C184892.93308.1528
Inulicin-ME105206442263C0948312.07309.1696
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME105428439197C002700.87310.1134
FulvineFulvineME10508973413C103048.39310.1649
MetipranololMetipranololME10534831477C0791510.42310.2013
6-Demethylsterigmatocystin6-DemethylsterigmatocystinME1045785280620C036839.73311.0555
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzop...-ME1045945357444C150517.33311.127
BotrydialBotrydialME104762185781C0962212.29311.1855
Domoic acidDomoic acidME1050205282253C1373210.47312.1431
Epithienamycin B-ME10503811723026C173967.94313.0853
Montanin AMontanin AME105359442061C0913614.82313.1436
OseltamivirOseltamivirME10553965028C0809211.09313.212
Heliotrine_2HeliotrineME105151906426C103249.1314.196
Heliotrine_1HeliotrineME105150906426C103248.14314.1961
WedelolactoneWedelolactoneME1058755281813C1054110.48315.0497
WIN VIWIN VIME1058761786C0649011.74315.1705
JatrophatrioneJatrophatrioneME1052325281372C0911910.36315.1955
ProgesteroneProgesteroneME1056425994C004109.7315.2317
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_1(9Z)-(7S,8S)-Dihydroxyoctadecenoic acidME1041535281030C0735516.18315.2527
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_2(9Z)-(7S,8S)-Dihydroxyoctadecenoic acidME1041545281030C0735511.34315.2527
EfavirenzEfavirenzME10503564139C080884.49316.0354
Clavamycin D-ME10485059725C1736410.11316.1496
Butoctamide hydrogen succinate_1Listomin SME1047792486C129469.1316.2118
Butoctamide hydrogen succinate_2Listomin SME1047802486C129468.13316.2118
O-Decanoyl-L-carnitineCAR 10:0ME10552811953821C0329911.52316.248
Cysteinyldopa-ME10490629719C179353.96317.0802
SorgolactoneSorgolactoneME1057375281395C091869.8317.1383
PregnenolonePregnenoloneME1056378955C0195310.17317.2478
Triticonazole-ME1058376537961C1881510.69318.1368
DMPP1,1-Dimethyl-4-phenylpiperazinium iodideME1050135911C074882.65319.0659
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dio...-ME104576246484C1498311.87319.1901
Leukotriene A4LTA4ME1052565280383C0090910.89319.2266
TestolateTestolic acidME105781439534C0161810.75321.2062
IprovalicarbIprovalicarbME10520716212118C1886610.72321.2174
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraen...15S-HETEME1041375280724C0474210.69321.2421
beta-Citryl-L-glutamateBeta-Citryl-glutamic acidME104742189741C207753.49322.0765
gamma-L-Glutamyl-L-cysteinyl-beta-alanineHomoglutathioneME1051097098648C045445.05322.1065
Tetraneurin ATetraneurin AME105790174868C0955911.43323.1485
SterigmatocystinSterigmatocystinME1057455280389C0096110.22325.071
2,3-Dehydro-UWM6-ME10424025195328C1867910.17325.1073
PhaseollidinPhaseollidinME105575119268C0523014.11325.1436
Istamycin FU-10-ME10522946174023C1798111.18325.162
GerrardineGerrardineME105119442637C101477.48326.0379
Midazolam_2MidazolamME1053534192C075247.45326.0867
Midazolam_1MidazolamME1053524192C075246.12326.0869
Butonate-ME10478131343C189677.05326.973
GliotoxinGliotoxinME1051256223C105958.53327.0466
Miraxanthin-IIMiraxanthin-IIME1053585281201C0855510.88327.0833
4-O-beta-D-Glucosyl-4-hydroxycinnamate-ME10449117756753C0441511.23327.1071
Hinokitiol glucoside-ME1051619949234C1545110.19327.1437
8-(3,3-Dimethylallyl)spatheliachromene-ME104601441961C0900211.94327.1589
Coproporphyrin ICoproporphyrin IME10486468271C057699.24328.1409
BetagarinBetagarinME104744442261C0947911.08329.1023
RhododendrinRhododendrinME105693442538C099659.14329.1592
3',5'-Cyclic AMP3',5' cyclic AMPME1043566076C005756.3330.0597
EpoxiconazoleEpoxiconazolME1050403317081C112297.47330.0817
ValclavamValclavamME105862126919C066687.48330.1656
Europine-ME10506398222C103018.31330.1911
3',5'-Cyclic IMP3',5' cyclic IMPME10435819069C009431.48331.0451
9,12,13-TriHOME9,12,13-TriHOMEME1046099858729C1483311.18331.2481
5'-O-beta-D-Glucosylpyridoxine-ME104565440188C039964.36332.1338
HypoxyloneHypoxyloneME105179442747C103557.41333.0754
Tos-Lys-CH2Cl-ME10581973094C0089610.86333.1043
Tos-Arg-CH2Cl-ME105818439646C020877.66333.1158
Zoxamide-ME105899122087C189037.44336.0322
AnkorineAnkorineME104677442166C0933710.7336.2168
AnnulolineAnnulolineME1046785281816C105705.1338.1374
Streptobiosamine_1StreptobiosamineME10574620056682C076557.5338.1443
Streptobiosamine_2StreptobiosamineME10574720056682C076554.96338.1444
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxami...AICARME10417765110C046777.77339.0698
Versicolorin B_2Versicolorin BME105871107849C205757.97341.0657
Fortimicin FU-10-ME10508546174014C179716.82341.1566
PropiomazinePropiomazineME1056484940C074053.6341.1681
CyclacillinCyclacillinME10488919003C127664342.1481
LindheimerineLindheimerineME105274441744C0869511.08342.2429
4',5,6,7-Tetramethoxyflavone-ME10442896118C1447210.25343.1177
Phaseollidin hydratePhaseollidin hydrateME105576440593C0522914.7343.1539
3',5'-Cyclic GMP3',5' cyclic GMPME10435724316C009426.47346.0546
IsofenphosIsofenphosME10521332872C110022.68346.1243
NifedipineNifedipineME1054774485C0726613.9347.125
Corticosterone_2CorticosteroneME1048665753C0214011.13347.2216
Corticosterone_1CorticosteroneME1048655753C021409.62347.2217
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione11beta,21-Dihydroxy-5beta-pregnane-3,20-dioneME10420621145110C054759.27349.2372
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate-ME10459554611C195628.3353.0847
SavininSavininME1057155281867C1088010.67353.1024
Boc-Asn-OPhNO2-ME104758439663C021386.94354.1293
Dihydrozeatin riboside-ME10499610522005C164478.88354.1761
5-Amino-6-(5'-phosphoribosylamino)uracil-ME104529439462C012687.62355.0666
Cyclokievitone_2CyclokievitoneME104899156777C1020711.44355.1171
Cyclokievitone_1CyclokievitoneME104898156777C102079.2355.1175
Bufadienolide-ME104767-C1692110.36355.2632
ThiamphenicolThiamphenicolME10579427200C128538.24356.0106
Bay-K-8644-ME1047152303C137587.16357.1041
KievitoneKievitoneME105233119269C0159011.31357.1329
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1041469831416C1618510.64357.2787
BakankosideBakankosideME104709442506C099149.76358.1496
E-64E64ME105032123985C013417.73358.2074
TriglochininTriglochininME1058315281124C083423.63360.0926
Nitrovin-ME1054876252910C194879.95361.0897
Xanthosine 5'-phosphateXMPME10588473323C006559.71365.0479
Gibberellin A8Gibberellin A8ME105120440051C0357911.29365.1593
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-...-ME104367247856C1495715.92365.1887
TetrahydrocortisoneTetrahydrocortisoneME1057855866C054709.58365.2319
AmoxicillinAmoxicillinME10466833613C068277.06366.1124
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarbo...-ME104178166760C047347.59367.0637
SyringinSyringinME1057685316860C015338.39373.1489
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate-ME104377251872C1505710.08373.2738
N-Acetylmuramic acid 6-phosphateN-Acetylmuramic acid 6-phosphateME10542724798720C166988.94374.0842
RiboflavinRiboflavinME105694493570C002558.08377.1455
6alpha-Hydroxycortisol-ME104574254633C1529110.72379.2113
CibarianCibarianME104819100275C084733.43383.0948
Austrobailignan 1Austrobailignan 1ME104704325700C105469.47383.1126
Hyoscyamine methylbromide-ME10517617882C131097.15384.1154
AcutumidineAcutumidineME104628442840C105656.47384.1228
4'-Demethyldeoxypodophyllotoxin-ME104452160705C105526.78385.1264
Buspirone_1BuspironeME1047702477C0686110.17386.2541
Buspirone_2BuspironeME1047712477C068619.06386.256
TioconazoleTioconazoleME1058075482C080823.41386.9875
Tuberonic acid glucosideTuberonic acid glucosideME10584452922085C085589.13389.1806
Acetyl adenylateAcetyl adenylateME104619440867C059939.58390.0791
Epithienamycin F-ME10503910365832C173999.25395.0584
Cinncassiol E-ME10482346173972C176599.92399.2016
Tris(butoxyethyl)phosphate-ME1058366540C1444613.7399.2512
BufferinAspirinME1047682244C134006.99400.0324
Cinncassiol B-ME10482271448932C1764810.44401.2162
Myriocin_2MyriocinME1053656438394C199149.9402.2845
Myriocin_1MyriocinME1053646438394C1991410.92402.2854
Spectinomycin dihydrochlorideSpectinomycinME10573864740C116199.98405.1182
MallotophenoneMallotophenoneME105315179090C107089.51405.1542
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1-ME104364439472C0129215.36407.2796
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2-ME104365439472C0129210.88407.2796
Imazosulfuron-ME10518292433C184438.04413.0433
PodophyllotoxonePodophyllotoxoneME105628443014C108756.83413.1243
BarbaloinAloinME10471314989C103059.52419.1335
NBMPR-ME10543765407C2043910.09420.0971
LamiosideLamiosideME105242443328C116458.04421.1686
Nicarbazin-ME1054709507C1838910.54427.1369
N-Ethylmaleimide-S-glutathione-ME105455126950C113709.17431.1228
AvizafoneAvizafoneME10470671968C117256.08431.1831
21-Hydroxypregn-4-ene-3,20-dione hydrogen succinat...-ME104268112092C1542510.91431.2436
Fusarin C-ME1050996435894C192439.69432.2016
Istamycin C1-ME10522846174030C179967.94432.2801
VitexinVitexinME1058735280441C014608.88433.1137
Naringenin 7-O-beta-D-glucosideNaringenin 7-O-beta-D-glucosideME10543592794C0909910435.1284
IrisxanthoneIrisxanthoneME1052085281637C100679.29437.1066
ParsonsineParsonsineME10555515060933C1035710.85440.2285
Ginkgolide C-ME105123161120C076039.22441.139
BaicalinBaicalinME10470864982C100259.3447.0931
QuercitrinQuercitrinME1056815280459C017509.5449.1086
SakuraninSakuraninME105712348162C173919.16449.1424
Glutathionylaminopropylcadaverine-ME10512724892796C1656610.92449.2534
Kurarinol-ME10523544563198C1744410.77457.2222
Reduced FMNFMNHME105684445395C018478.09459.1293
PimozidePimozideME10562116362C075669.04462.2333
IsoscoparineIsoscoparinME105223442611C0599010.59463.1233
Hydrocortisone succinateHydrocortisone succinateME10517416623C1288811.85463.2334
10-Desacetyltaxuyunnanin C-ME1042025460449C1553810.5463.2694
Testosterone glucuronideTestosterone glucuronideME105783108192C1113410.17465.2482
GlycocholateGlycocholic acidME10513510140C019219.92466.3164
Agnuside-ME104635442416C0976510.96467.153
Cholesterol sulfateCholesterol sulfateME10481565076C1804317.13467.3168
Robustaol ARobustaol AME105699442541C0996810.24475.1942
Codeine-6-glucuronideCodeine 6-glucuronideME1048565489029C1657710.18476.1915
NetilmicinNetilmicinME105456441306C076578.07476.3068
5a,11a-Dehydrochlortetracycline-ME10451854726727C1829810.48477.1038
CB371710-Propargyl-5,8-dideazafolic acidME104802443388C117379.99478.1714
ChlortetracyclineChlortetracyclineME10481454675777C065719.61479.1202
CefepimeCefepimeME1048045479537C081119.3481.1339
Yersiniabactin_2YersiniabactinME1058905462519C120388.05482.1236
DemethylalangisideDemethylalangisideME104940443418C118139.75492.1874
N2'-Acetylgentamicin C1a-ME10539216069998C035248.45492.3022
GlyburideGlyburideME1051283488C070226.48494.1519
GlaucarubinoneGlaucarubinoneME105124441796C0876310.77495.2234
Verrucarin AVerrucarin AME1058696326658C097469.99503.2259
SergeolideSergeolideME105726134025C0878210.46505.1684
ChlorhexidineChlorhexidineME1048109552079C069029.41505.209
DAMGO-ME1049195462471C113189.72514.2659
Curcumin monoglucoside-ME10488711526601C1774910.92531.1875
HelveticosideHelveticosideME105152441860C0886910.52535.2885
11-O-Demethylpradimicinone I-ME104208441170C067760.97536.119
Protoporphyrinogen IXProtoporphyrinogen IXME105657121893C010798.29569.3142
D-Urobilin_1D-UrobilinME1050285280820C0579510.15589.3031
D-Urobilin_2D-UrobilinME1050295280820C0579511.98589.3031
D-Urobilinogen_2D-UrobilinogenME105031440784C0579112.09591.3171
D-Urobilinogen_1D-UrobilinogenME105030440784C0579110.04591.3182
Debromoaplysiatoxin-ME1049292967C0514811.99593.3334
L-UrobilinL-UrobilinME1053095280818C0579310.03595.3502
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4...-ME104654125128C048861.05675.2447
Isobutyronitrile_2IsobutyronitrileME1052106559C024206.2870.0653
Isobutyronitrile_1IsobutyronitrileME1052096559C024201.5570.0654
PropynoatePropynoic acidME10565210110C008046.471.0123
3-Butyn-1-ol-ME10437013566C061467.3571.05
AcrylamideAcrylamideME1046266579C016592.0172.0452
Butanal_1ButanalME104773261C014121.7373.0656
Butanal_2ButanalME104774261C014126.9673.0656
Iminoglycine_1DehydroglycineME1051853080609C158090.7574.0239
Iminoglycine_2DehydroglycineME1051863080609C158097.3974.0239
2-Methylpropanamine-ME1043146558C027870.0274.0972
Propanoate_1Propionic acidME1056461032C001631.1275.0449
Propanoate_2Propionic acidME1056471032C001632.675.0449
GLYCINEGlycineME105132750C000370.7476.0401
Glycine_1GlycineME105133750C000371.6276.0401
Glycine_2GlycineME105134750C000377.1276.0401
Trimethylamine N-oxideTrimethylamine N-oxideME1058341145C011040.9476.0765
Propane-1,2-diolPropylene glycolME1056451030C005831.0277.0605
Fluoroacetamide-ME10507912542C186757.5878.034
Benzene_1BenzeneME104720241C014078.1979.055
Benzene_2BenzeneME104721241C014071.1579.055
PyridinePyridineME1056711049C007471.5380.0502
DichloromethaneDichloromethaneME1049656344C022710.8884.9604
4-Hydroxy-2-butynal4-Hydroxybut-2-ynalME104465439778C026483.1385.0291
Cyclopentanone_1CyclopentanoneME1049018452C005572.8685.0655
Cyclopentanone_2CyclopentanoneME1049028452C005571.2885.0655
Cyclopentanone_3CyclopentanoneME1049038452C005577.1985.0655
Acetone cyanohydrin_12-Hydroxy-2-methylpropanenitrileME1046176406C026593.6486.0607
Acetone cyanohydrin_22-Hydroxy-2-methylpropanenitrileME1046186406C026592.0186.0607
DiacetylDiacetylME104954650C007412.4287.0447
Dehydroalanine_12-Aminoacrylic acidME104930123991C022184.1688.0399
Dehydroalanine_22-Aminoacrylic acidME104931123991C022185.3388.04
3-Methylbutanamine3-Methyl-1-butylamineME1044037894C026406.1888.1128
Pyruvate_2Pyruvic acidME1056791060C000222.889.0233
Pyruvate oxime-ME1056806400629C021936.2289.0235
Butanoic acid_3Butyric acidME10477720975673C002462.2889.0604
Butanoic acid_1Butyric acidME10477520975673C002468.8989.0605
Butanoic acid_2Butyric acidME10477620975673C00246789.0605
N,N'-DimethylureaN,N-DimethylureaME1053867293C163640.7589.0717
PUTRESCINEPutrescineME1056631045C001340.6389.108
BETA-ALANINEbeta-AlanineME104738239C000990.7590.0557
GlyceroneDihydroxyacetoneME105131670C001841.0791.0396
Glycerol_2GlycerolME105130753C0011610.3393.0552
Glycerol_1GlycerolME105129753C001160.9393.0555
Toluene_1TolueneME1058091140C014559.0993.0705
Toluene_2TolueneME1058101140C014557.9693.0705
AnilineAnilineME1046756115C002921.5294.0658
PhenolPhenolME105583996C001468.0695.0497
trans-1,2-Dichloroethenetrans-1,2-dichloroetheneME105821638186C067910.196.9609
MaleimideMaleimideME10531410935C072720.8698.0242
OrthophosphatePhosphoric acidME105537-C000091.0898.9848
Furfuryl alcohol_12-FuranmethanolME1050947361C204410.9299.0439
Furfuryl alcohol_22-FuranmethanolME1050957361C204414.2899.0447
Furfuryl alcohol_32-FuranmethanolME1050967361C204417.499.0447
CyclohexanoneCyclohexanoneME1048967967C004148.3799.0811


Analysis: ESI Negative mode (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
CreatinineCreatinineME106192588C007910.97112.0503
ThreonineThreonineME1066036288C001880.79118.0496
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine_1-ME105922107754C137737.77131.07
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine_2-ME105923107754C137736.98131.07
S,S-Dimethyl-beta-propiothetinS,S-Dimethyl-beta-propiothetinME10653823736C040220.91133.0324
Creatine-D3CreatineME106191--0.95133.0798
cis-4-Carboxymethylenebut-2-en-4-olidecis-4-Carboxymethylenebut-2-en-4-olideME1061809543248C044312.12139.0036
THTA2-Tetrahydrothiopheneacetic acidME106604443065C110721.14145.0321
GlutamineGlutamineME1063125961C003030.76145.0607
LysineLysineME1063845962C164400.77145.0971
5-Methylthiopentanaldoxime5-MethylthiopentanaldoximeME10604725010757C172458.11146.0636
erythro-3-Hydroxy-Ls-aspartate-ME10625714463C039610.98148.025
3-Sulfino-L-alanine3-Sulfino-alanineME1060041549098C006060.95152.0015
Nitrogen mustardMechlorethamineME1064474033C071150.81154.019
HistidineHistidineME1063386274C001350.74154.061
2,5-Furandicarboxylate_2-ME10595676720C204501.08154.9984
2,5-Furandicarboxylate_1-ME10595576720C204501.08154.9996
2,4-Dichlorotoluene-ME1059507254C183000.65158.9773
3-Fluoro-cis,cis-muconate-ME1059979543395C164740.92159.0104
UmbelliferoneUmbelliferoneME1066305281426C093159.92161.0235
7-Mercaptoheptanoic acid-ME1060663016713C165931.85161.0637
3-Hydroxy-L-glutamate_13-Hydroxyglutamic acidME1059995460801C030666.09162.04
3-Hydroxy-L-glutamate_23-Hydroxyglutamic acidME1060005460801C030665.63162.04
3-Methyldioxyindole3-MethyldioxyindoleME106001151066C058347.98162.0562
2-Dehydro-D-xylonate(3S,4R)-3,4,5-Trihydroxy-2-keto-valeric acidME105962439852C029288.67163.0245
PhenylpyruvatePhenylpyruvic acidME106480997C001667.23163.0408
D-Xylonate_1Xylonic acidME1062505460056C005020.79165.0399
D-Xylonate_2Xylonic acidME1062515460056C005026.64165.0406
QuinolinateQuinolinic acidME1065161066C037221.05166.0136
8-Oxoguanine8-HydroxyguanineME10607865154C201556.63166.038
ZoxazolamineZoxazolamineME1066476103C138411.2167.001
UrateUric acidME1066321175C003661.94167.02
L-2,3-Dihydrodipicolinate-ME1063595460228C033406.7168.0293
GallateGallic acidME106287370C014247.81169.0134
3,4-Dihydroxyphenylethyleneglycol_13,4-DihydroxyphenylglycolME10598791528C055767.89169.0496
3,4-Dihydroxyphenylethyleneglycol_23,4-DihydroxyphenylglycolME10598891528C055768.37169.0496
CrotanecineCrotanecineME106194394146C102848.01170.0813
GLYCEROL 2-PHOSPHATEsn-Glycero-2-phosphateME1063132526C029790.78171.0054
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME106425192878C012503.49172.0606
N-Acetyl-L-leucine_1N-AcetylleucineME10642675619C027108.18172.097
N-Acetyl-L-leucine_2N-AcetylleucineME10642775619C027108.25172.097
N-Acetyl-L-leucine_3N-AcetylleucineME10642875619C027108.13172.097
Phenylmethanesulfonyl fluoride_1-ME1064784784C067472.86173.0081
Phenylmethanesulfonyl fluoride_2-ME1064794784C067472.97173.0081
Suberic acidSuberic acidME10657010457C082788.67173.081
N-AcetylornithineN-AcetylornithineME106431439232C004372.22173.0923
N-AMIDINO-L-ASPARTATEGuanidinosuccinic acidME106432439918C031390.89174.0515
AscorbateVitamin CME10611154670067C000727.91175.0238
2-Oxo-6-methylthiohexanoic acid_2-ME10596822266653C172161.58175.0429
2-Oxo-6-methylthiohexanoic acid_1-ME10596722266653C172160.86175.0444
D-Alanyl-D-serine-ME1062001549438C197191.52175.0715
L-CladinoseL-CladinoseME1063645460588C119177.46175.0966
7,8-Dihydroxycoumarin-ME1060585280569C030938.01177.0201
D-Glucono-1,5-lactoneGluconolactoneME1062197027C001984.34177.0395
Vermelone-ME106636173699C016240.81177.0563
5-Methyl-3-isoxazolyl sulfate_25-Methyl-3-isoxazolyl sulfateME106045443071C111055.74177.9806
5-Methyl-3-isoxazolyl sulfate_15-Methyl-3-isoxazolyl sulfateME106044443071C111055.99177.9808
5-Methyl-3-isoxazolyl sulfate_35-Methyl-3-isoxazolyl sulfateME106046443071C111058.06177.9821
S-Carboxymethyl-L-cysteineS-Carboxymethyl-cysteineME106540193653C037277.28178.017
3-(4-Hydroxyphenyl)pyruvate4-Hydroxyphenylpyruvic acidME105982979C011798.99179.0341
Nicotinurate_1Nicotinuric acidME10644368499C053807.79179.0454
Nicotinurate_2Nicotinuric acidME10644468499C053807.72179.0458
Coniferyl alcoholConiferyl alcoholME1061891549095C0059011.26179.0705
3-tert-Butyl-5-methylcatechol3-tert-Butyl-5-methylcatecholME10600766095C0392910.14179.1069
3-(4-Hydroxyphenyl)lactateHydroxyphenyllactic acidME1059819378C036727.09181.0498
p-Hydroxyphenylacetothiohydroximate_1-ME10648346173870C172397.78182.0272
p-Hydroxyphenylacetothiohydroximate_2-ME10648446173870C172396.86182.0272
4-Pyridoxate_14-Pyridoxic acidME1060326723C008470.97182.0449
4-Pyridoxate_24-Pyridoxic acidME1060336723C008477.01182.0449
4-Pyridoxate_34-Pyridoxic acidME1060346723C008477.85182.0449
ChlorphentermineChlorphentermineME10616810007C075590.77182.0743
L-AdrenalineEpinephrineME1063605816C007888.43182.0814
2,4-Dinitrophenol2,4-DinitrophenolME1059521493C024960.93183.0057
3,4-Dihydroxymandelate_23,4-Dihydroxymandelic acidME10598685782C055807.03183.0289
3,4-Dihydroxymandelate_13,4-Dihydroxymandelic acidME10598585782C055808.73183.0291
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate_1VanylglycolME1060685280696C045358.58183.0653
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate_2VanylglycolME1060695280696C045358.63183.0653
gamma-Undecalactonegamma-UndecalactoneME1062927714C0857111.59183.1381
AMPA_1AmpaME1060981221C136721.65185.056
AMPA_2AmpaME1060991221C136720.98185.056
cis-2-Carboxycyclohexyl-acetic acid_1cis-2-Carboxycyclohexyl-acetic acidME106176656884C141128.85185.0811
cis-2-Carboxycyclohexyl-acetic acid_2cis-2-Carboxycyclohexyl-acetic acidME106177656884C141128.86185.0811
cis-2-Carboxycyclohexyl-acetic acid_3cis-2-Carboxycyclohexyl-acetic acidME106178656884C141127.45185.0811
cis-2-Carboxycyclohexyl-acetic acid_4cis-2-Carboxycyclohexyl-acetic acidME106179656884C141128.82185.0811
10-Oxodecanoate10-Oxodecanoic acidME10592619734156C022179.68185.1175
2-(Acetamidomethylene)succinate-ME10594321158439C012156.84186.04
5-Guanidino-3-methyl-2-oxopentanoate-ME10603846173323C202341.87186.0876
8-Amino-7-oxononanoate_48-Amino-7-oxononanoic acidME106073173C010928.06186.1126
8-Amino-7-oxononanoate_18-Amino-7-oxononanoic acidME106070173C010929.3186.1127
8-Amino-7-oxononanoate_38-Amino-7-oxononanoic acidME106072173C010929.04186.1127
8-Amino-7-oxononanoate_28-Amino-7-oxononanoic acidME106071173C010929.27186.1128
Pydanon-ME10650612785740C191280.78187.0367
2-Oxosuberate-ME105970146903C165897.46187.0605
Tabtoxinine-beta-lactam_1-ME106581115314C209181.41187.0715
Tabtoxinine-beta-lactam_2-ME106582115314C209188.73187.0731
Azelaic acidAzelaic acidME1061222266C082619.34187.0967
Glycyl-leucine_2Gly-LeuME10631992843C021553.49187.1078
Glycyl-leucine_1Gly-LeuME10631892843C021551.29187.1079
2-Pyridyl hydroxymethane sulfonic acid_12-Pyridyl hydroxymethane sulfonic acidME105972443125C113272.73188.0014
2-Pyridyl hydroxymethane sulfonic acid_22-Pyridyl hydroxymethane sulfonic acidME105973443125C113272.73188.0014
2-Pyridyl hydroxymethane sulfonic acid_32-Pyridyl hydroxymethane sulfonic acidME105974443125C113272.89188.0014
2-Pyridyl hydroxymethane sulfonic acid_42-Pyridyl hydroxymethane sulfonic acidME105975443125C113278.76188.003
4-Hydroxy-2-quinolinecarboxylic acid_1Kynurenic acidME1060243845C017177.84188.0344
4-Hydroxy-2-quinolinecarboxylic acid_2Kynurenic acidME1060253845C017179.55188.0344
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME106421185-2.26188.0556
Castanospermine_2CastanospermineME10616154445C022567.02188.0918
Castanospermine_1CastanospermineME10616054445C022567.71188.0919
Castanospermine_3CastanospermineME10616254445C022564.58188.0919
3-Sulfocatechol3-SulfocatecholME1060059543247C063367.21188.9855
OxalosuccinateOxalosuccinic acidME106456972C053792.74189.0042
N-Carbamyl-L-glutamateCarglumic acidME106436121396C058290.82189.0515
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_1-ME1059145459971C045467.15189.076
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_2-ME1059155459971C045467.53189.076
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_3-ME1059165459971C045468.47189.076
LL-2,6-Diaminoheptanedioate_12,6-Diaminopimelic acidME106375865C006663.14189.0872
LL-2,6-Diaminoheptanedioate_22,6-Diaminopimelic acidME106376865C006660.9189.0873
Isosorbide mononitrateIsosorbide MononitrateME10635327661C077140.77190.0348
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME1060411826C056358.55190.0502
2-Chloro-1,4-naphthoquinone2-Chloro-1,4-naphthoquinoneME10596113891C037537.22190.9898
CITRATECitric acidME106181311C001582.04191.0189
ISOCITRIC ACIDIsocitric acidME1063481198C003111.2191.0189
ScopoletinScopoletinME1065455280460C017520.8191.0354
QuinateQuinic acidME1065146508C002964.04191.0552
(3-Arylcarbonyl)-alanine-ME105903412786C034508.67192.0656
D-GLUCURONOLACTONEGlucuronolactoneME10622092283C026700.77193.0345
Scytalone_1ScytaloneME1065463477029C007799.35193.0496
Scytalone_2ScytaloneME1065473477029C0077910.03193.0497
5-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolME106048439990C033651.07193.0711
L-Tyrosine methyl esterMethyl tyrosinateME10638170652C0340413.45194.0814
2,3-Dihydroxy-p-cumate_1-ME10594654675852C065809.16195.0653
2,3-Dihydroxy-p-cumate_2-ME10594754675852C065809.31195.0655
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate3-Hydroxy-2-methylpyridine-4,5-dicarboxylateME10599854683777C0460410.43196.0244
TauropineTauropineME1065843082376C016161.1196.0277
Guanidinoethyl methyl phosphate_1-ME10632325202957C040717.34196.049
Guanidinoethyl methyl phosphate_2-ME10632425202957C040717.35196.049
Guanidinoethyl methyl phosphate_3-ME10632525202957C040719.08196.049
3,4-Dihydroxy-L-phenylalanineDOPAME1059846047C003557.7196.0608
3-(3,4-Dihydroxyphenyl)lactate_2-ME105980439435C012078.69197.0448
3-(3,4-Dihydroxyphenyl)lactate_1-ME105979439435C012075.51197.0449
L-MimosineMimosineME106377440473C047715.16197.056
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate-ME1061759543088C065799.13197.081
Clavulanic acidClavulanateME1061825280980C066626.69198.04
TussilagineTussilagineME106629185071C104119.73198.1128
S-Sulfo-L-cysteineCysteine-S-sulfateME106568115015C058240.8199.9683
Mercury(2+)-ME10639026623C007030.67200.9643
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxyla...-ME10590054729370C043240.81201.0043
Diethyl 2-methyl-3-oxosuccinate_14-Heptenal diethyl acetalME10622497750C040677.4201.0761
Diethyl 2-methyl-3-oxosuccinate_34-Heptenal diethyl acetalME10622697750C040677.32201.0761
Diethyl 2-methyl-3-oxosuccinate_24-Heptenal diethyl acetalME10622597750C040677.8201.0762
Sebacic acid_1Sebacic acidME1065485192C082778.28201.1123
Sebacic acid_2Sebacic acidME1065495192C082779.93201.1123
Arg-OEtEthyl arginateME106109439495C014041.06201.1347
IndolepyruvateIndolepyruvateME106346803C003318.25202.051
N2-Acetyl-L-aminoadipate_2N-Acetyl-2-aminoadipic acidME106415443992C129865.76202.0712
N2-Acetyl-L-aminoadipate_3N-Acetyl-2-aminoadipic acidME106416443992C129861.73202.0712
N2-Acetyl-L-aminoadipate_1N-Acetyl-2-aminoadipic acidME106414443992C129867.04202.0713
2-Oxo-8-methylthiooctanoic acid-ME10596944237313C172247.06203.0748
TryptophanTryptophanME1066256305C008067.74203.0816
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate-ME106223440395C045867.96203.0918
LipoamideLipoamideME106373863C002480.78204.0514
IndolelactateIndolelactic acidME10634592904C020439.45204.0659
N-Acetyl-D-fucosamineN-Acetyl-D-fucosamineME10642011954186C154801.55204.0868
PantothenolPantothenolME106465131204C059446.6204.1233
3-Oxalomalate3-Oxalomalic acidME1060025459790C019900.8204.9989
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_1Homocitric acidME10591020849228C012513.34205.0344
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_2Homocitric acidME10591120849228C012515.97205.0344
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_3Homocitric acidME10591220849228C012514.72205.0344
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_4Homocitric acidME10591320849228C012512.83205.0344
Quinoclamin-ME10651517748C185848206.0005
Benzthiazuron-ME10613416007C190587.86206.0391
4-(2-Aminophenyl)-2,4-dioxobutanoate_24-(2-Aminophenyl)-2,4-dioxobutanoic acidME106009472C012528.88206.0465
4-(2-Aminophenyl)-2,4-dioxobutanoate_14-(2-Aminophenyl)-2,4-dioxobutanoic acidME106008472C012527.26206.0468
S-(2-Hydroxyethyl)-N-acetyl-L-cysteineN-Acetyl-S- (2-hydroxyethyl)-cysteineME106535108009C148762.68206.0483
AnthocyaninAnthocyaninME106106145858C155492.1206.0743
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME10642974839C035198.89206.0813
6-Methoxymellein_1-ME10605683412C023810.77207.066
6-Methoxymellein_2-ME10605783412C023818.51207.0668
N-Benzyloxycarbonylglycine_2N-BenzyloxycarbonylglycineME10643514349C037107.78208.0609
N-Benzyloxycarbonylglycine_1N-BenzyloxycarbonylglycineME10643414349C037108.67208.061
D-SACCHARIC ACIDGlucaric acidME10624833037C008180.82209.0294
5-Hydroxyferulic acid methyl ester_1-ME106039446834C056199.19209.045
5-Hydroxyferulic acid methyl ester_2-ME106040446834C056198.55209.045
ThiolactomycinThiolactomycinME106601445629C111658.64209.0647
Sedoheptulose_1GlucoheptuloseME106554102926C020760.98209.0659
Sedoheptulose_2GlucoheptuloseME106555102926C020767.61209.0666
Sinapyl alcoholSinapyl alcoholME1065635280507C023258.94209.0811
DIMBOA_22,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-oneME1062312358C047208.2210.0399
DIMBOA_12,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-oneME1062302358C047207.06210.0408
Propachlor_2N-Isopropyl-2-chloroacetanilideME1064974931C187590.99210.0694
Propachlor_1N-Isopropyl-2-chloroacetanilideME1064964931C187597.6210.0696
Methyldopa anhydrous_1MethyldopaME10639838853C071948.2210.0766
Methyldopa anhydrous_2MethyldopaME10639938853C071949.68210.0766
ZalcitabineZalcitabineME10664424066C072071.47210.0875
2-Phosphinomethylmalate-ME1059716336010C179479.61211.001
Danielone_1DanieloneME106202146167C106747.59211.0605
Danielone_2DanieloneME106203146167C106747.82211.0605
Danielone_3DanieloneME106204146167C106749.12211.0606
Perseitol_2PerseitolME106473441436C082550.89211.0816
Perseitol_1PerseitolME106472441436C082557.03211.083
7-Deoxyloganetin-ME10606210262598C2079010.02211.0969
N-Heptanoylhomoserine lactoneN-Heptanoyl-homoserine lactoneME106441443437C1184410.2212.1284
3,5-Dinitroguaiacol-ME10599114345197C1710111.39213.0147
2-Deoxy-D-ribose 1-phosphateDeoxyribose 1-phosphateME105963439287C006720.92213.0165
(S)-ACPA-ME105917447083C136730.9213.0509
Methyl 2-diazoacetamidohexonate_1Methyl 2-diazoacetamidohexonateME106396439447C0122310.09213.1127
Methyl 2-diazoacetamidohexonate_2Methyl 2-diazoacetamidohexonateME106397439447C0122310.09213.1127
3-Oxododecanoic acid3-Oxododecanoic acidME106003439717C0236711.24213.1488
RobustineRobustineME106533164950C107360.73214.05
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME105959443587C120277.53214.1076
Glucose/Fructose [M+Cl]-HexoseME106307-C00293/C014960.77215.0321
cis-(Homo)3-aconitate-ME10617425244229C205827.18215.0555
8-Hydroxyalanylclavam-ME10607646173889C173590.91215.0668
gamma-Glutamyl-gamma-aminobutyraldehydegamma-Glutamyl-gamma-aminobutyraldehydeME10628823724544C157004.51215.1029
O-PropanoylcarnitineCAR 3:0ME106453188824C030179.01216.1235
5-Sulfosalicylate_15-Sulfosalicylic acidME1060497322C161997.53216.9807
5-Sulfosalicylate_25-Sulfosalicylic acidME1060507322C161998216.9807
4,4'-Biphenyldithiol_2-ME10601481399C145691.09217.0154
4,4'-Biphenyldithiol_1-ME10601381399C145692.01217.0158
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME10629025200557C037381.7217.0823
PHOSPHOCHOLINECholine phosphateME106481135437-0.86218.0345
O-Succinyl-L-homoserineo-SuccinylhomoserineME106455439406C011183.4218.0663
AniracetamAniracetamME1061032196C1335510.23218.0816
PantothenatePantothenic acidME106464988C008646.74218.1029
PentahomomethioninePentahomomethionineME10646946878443C172299.47218.1213
Phosphoramide mustardPhosphoramide mustardME10648296356C076477.62218.9852
4-Carboxy-4-hydroxy-2-oxoadipate-ME106023130C041153.45219.0139
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate-ME10590416730035C012750.87219.0306
AMCCN-Acetyl-S-(n-methylcarbamoyl)cysteineME1060964489451C114900.76219.0447
(R)-(Homo)2-citrate_1-ME10590724892801C165830.8219.0511
(R)-(Homo)2-citrate_3-ME10590924892801C165831.05219.0512
(R)-(Homo)2-citrate_2-ME10590824892801C165834.17219.0518
Carbamorph-ME10615935953C189230.81219.0628
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME106042439280C006433.97219.077
6-Hydroxyindolelactate-ME106055440750C056578.4220.0625
MetaxaloneMetaxaloneME10639115459C0793410.61220.0972
3-Sulfomuconate-ME1060069543213C066756.54220.9753
2-Succinylbenzoate_2-ME105978955C027308.54221.0451
2-Succinylbenzoate_1-ME105977955C027300.8221.0466
2-(3'-Methylthio)propylmalic acid2-(3-Methylthiopropyl)malic acidME10594124883455C172147.39221.048
6-Acetyl-D-glucose6-AcetylglucoseME106053439780C026552.26221.066
RishitinRishitinME106532108064C0971514.12221.1539
Chlorbufam-ME10616516073C190609.8222.033
Bendiocarb_2BendiocarbME1061332314C144337.85222.0767
Bendiocarb_1BendiocarbME1061322314C144337.82222.0768
CeruleninCeruleninME1061645282054C1205810.88222.113
Sinapate_3Sinapic acidME106561637775C004828.2223.0602
Sinapate_1Sinapic acidME106559637775C004829.83223.0605
Sinapate_2Sinapic acidME106560637775C004828.13223.0606
Sinapate_4Sinapic acidME106562637775C004829.61223.0606
AspidinolAspidinolME106118122841C1067310.12223.0968
4-Amino-4-deoxychorismate_14-Amino-4-deoxychorismic acidME1060216857399C113557.74224.0557
4-Amino-4-deoxychorismate_24-Amino-4-deoxychorismic acidME1060226857399C113557.76224.0559
AcyclovirAciclovirME1060912022C068105.67224.0781
Genipin_3GenipinME106296442424C097808.59225.0763
Genipin_1GenipinME106294442424C097809.7225.0765
Genipin_2GenipinME106295442424C097808.05225.0766
PorphobilinogenPorphobilinogenME1064881021C009316.86225.0876
Butopyronoxyl_1-ME10615510760C1914210.61225.1125
Butopyronoxyl_2-ME10615610760C191428.49225.1125
(S)-ATPA_1(S)-ATPAME105918447407C137331.53227.103
(S)-ATPA_2(S)-ATPAME105919447407C137337.18227.103
Deoxyguanidinoproclavaminic acidDeoxyamidinoproclavaminic acidME106214441123C066561.11227.1143
Traumatic acid_1Traumatic acidME1066105283028C1630810.72227.1282
Traumatic acid_2Traumatic acidME1066115283028C1630811.77227.1282
DCEBIO_1DCEBIOME106207656765C138441.01228.993
DCEBIO_2DCEBIOME106208656765C138447.07228.9938
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME106247439167C001170.77229.0114
Dodecanedioic acid_2Dodecanedioic acidME10623912736C0267811.12229.1438
Dodecanedioic acid_5Dodecanedioic acidME10624212736C0267811.12229.1438
Dodecanedioic acid_1Dodecanedioic acidME10623812736C026789.73229.1439
Dodecanedioic acid_3Dodecanedioic acidME10624012736C026788.81229.1439
Dodecanedioic acid_4Dodecanedioic acidME10624112736C026789.87229.1439
Dodecanedioic acid_6Dodecanedioic acidME10624312736C026789.41229.1439
CNQXCNQXME1061833721046C136687.78231.0157
Boc-Asn_1-ME10614882035C014103.05231.0982
Boc-Asn_2-ME10614982035C014102.22231.0982
SulbactamSulbactamME106572130313C077705.14232.0282
Ferrous lactate-ME10626722197C173827.38232.9746
C20913-ME10615792042779C209130.92233.0777
Bakkenolide ABakkenolide AME106127442173C0935014.33233.1544
LophophorineLophophorineME10637928654C0957310.1234.113
Fenpiclonil-ME10626591724C142682.03234.9835
Bis(4'-chlorophenyl)methane_2-ME1061467576C066417.24235.0078
Bis(4'-chlorophenyl)methane_1-ME1061457576C066417.25235.0079
L-FormylkynurenineN-Formyl-L-kynurenineME106370439788C027007.66235.0721
DidanosineDidanosineME10622150599C069536.25235.0835
OctamethyltrisiloxaneOctamethyltrisiloxaneME10645024705C072619.04235.1006
Drazoxolon-ME1062469570206C189291.03236.023
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME10599315944652C2019910.75237.1127
Trimetaphosphoric acid-ME106622510C024661.27238.8915
1,2-Dihydroxynaphthalene-6-sulfonate-ME1059249543071C1619610.35239.0017
N-(2,3-Dihydroxybenzoyl)-L-serine_1N-(2,3-Dihydroxybenzoyl)-L-serineME106410151483C042047.62240.0511
N-(2,3-Dihydroxybenzoyl)-L-serine_2N-(2,3-Dihydroxybenzoyl)-L-serineME106411151483C042041.1240.0525
Sulfoquinovose_2SulfoquinovoseME10657510880539C208297.94243.0173
Sulfoquinovose_1SulfoquinovoseME10657410880539C208297.94243.0174
UridineUridineME1066346029C002991.55243.062
Glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME106314439964C032740.76245.0426
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME106423439917C031379.53245.0928
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME10594856927717C199726.95245.1138
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME10594956927717C199726.02245.1138
Forchlorfenuron_1ForchlorfenuronME10627293379C186042.15246.0437
Forchlorfenuron_2ForchlorfenuronME10627393379C186046.55246.0437
Forchlorfenuron_4-ME10627593379C186046.55246.0437
Forchlorfenuron_3-ME10627493379C186040.8246.044
N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride-ME1064133026336C153116.89248.0029
4,4'-Dichlorobenzophenone_1-ME1060197034C066437.58248.9874
4,4'-Dichlorobenzophenone_2-ME1060207034C066436.91248.9883
ThienodolinThienodolinME106600442119C092459.3248.9892
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME106291123938C006696.94249.0549
N-FeruloylglycineN-FeruloylglycineME10644025245295C025648.51250.0732
FurmecycloxFurmecycloxME10628443359C1891215.37250.1448
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyr...-ME1060355460130C047981.87252.0182
ThiorphanThiorphanME1066023132C016199.87252.0695
PyricarbatePyricarbateME1065074990C128427.15252.0989
2-Hydroxyfelbamate2-HydroxyfelbamateME10596610400039C165826.98253.0827
3-beta-D-Galactosyl-sn-glycerol_1GalactosylglycerolME10599416048618C054011.9253.0927
3-beta-D-Galactosyl-sn-glycerol_2GalactosylglycerolME10599516048618C054011.79253.0927
3-beta-D-Galactosyl-sn-glycerol_3GalactosylglycerolME10599616048618C054012.53253.0927
MidodrineMidodrineME1064014195C078907.28253.1194
Propyzamide_1-ME10650132154C143331254.0154
Propyzamide_2-ME10650232154C143338.35254.0157
HC Blue No.1-ME10632917734C192477.24254.1138
Meteloidine-ME1063945281864C108618.8254.1395
Ascorbate 2-sulfate_1-ME10611254675759C028121.21254.9813
Ascorbate 2-sulfate_2-ME10611354675759C028121.21254.9813
Phenylgalactoside_2Phenyl-beta-D-galactosideME106476102336C025789.46255.0871
Phenylgalactoside_1Phenyl-beta-D-galactosideME106475102336C025788.36255.0874
Phenylgalactoside_3Phenyl-beta-D-galactosideME106477102336C025788.58255.0874
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamideME10592111507134C154978.83255.0985
Pulcherriminic acidPulcherriminic acidME1065053083664C205158.58255.1348
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME106422439281-0.85256.0592
(1-Ribosylimidazole)-4-acetateImidazoleacetic acid ribosideME105901440569C051313.45257.0776
sn-Glycero-3-phosphocholine_2sn-Glycero-3-phosphocholineME106565657272C006709.19257.1029
sn-Glycero-3-phosphocholine_1sn-Glycero-3-phosphocholineME106564657272C006708.01257.103
D-Galactose 6-sulfateGalactose 6-sulfateME106218439386C010670.78259.0129
Biotin sulfoxide_2Biotin sulfoxideME10614483833C203867.52259.0753
Biotin sulfoxide_1Biotin sulfoxideME10614383833C203867.27259.0755
MaculosinCyclo(Pro-Tyr)ME106385119404C106059.83259.1088
Hymexazol O-glucosideHymexazol O-glucosideME106341443069C111026.62260.0776
MethapyrileneMethapyrileneME1063954098C111148.28260.1217
ZinnimidineZinnimidineME106645442878C1062611.02260.1292
D-Mannitol 1-phosphateMannitol 1-phosphateME10623523615341C006448.84261.0368
Triethylene glycol diglycidyl ether_2-ME10662016058C195378.04261.1344
Triethylene glycol diglycidyl ether_1-ME10661916058C195377.36261.1348
7-Mercaptoheptanoylthreonine-ME10606724892802C165948.88262.1117
TramadolTramadolME10660833741C0715310.3262.1811
Ozagrel hydrochloride-ME1064606438130C131440.93263.058
2-(6'-Methylthio)hexylmalic acid-ME10594244237240C172268.28263.0954
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME10647492258C041488.07263.1035
AbscisateAbscisic acidME1060835280896C0608210.05263.1288
N(alpha)-Benzyloxycarbonyl-L-leucineN-Benzyloxycarbonyl-L-leucineME10641274840C0433510.21264.1242
2,2-Bis(4'-chlorophenyl)ethanol2,2-bis(4-Chlorophenyl)ethanolME10594417533C066391.05265.0199
UngeremineLycobetaineME106631159646C121890.82265.0736
8-Oxodeoxycoformycin8-OxodeoxycoformycinME106077439866C029574.68265.093
gamma-Glutamyltyramine-ME10628910214674C209269.14265.1196
S-Ribosyl-L-homocysteineS-RibosylhomocysteineME10656724798681C035396.79266.0702
InosineInosineME1063476021C002946.22267.0732
Disperse Blue 1-ME10623317190C192369.5267.0877
DeoxycoformycinPentostatinME106213439693C022671.8267.109
Ripazepam_1-ME10652833474C1951810.09267.124
Ripazepam_2-ME10652933474C1951810.13267.124
Ripazepam_3-ME10653033474C1951812.25267.124
Ripazepam_4-ME10653133474C195189.89267.124
Calcium levulinate anhydrous-ME10615811578C1838010.66269.035
LeflunomideLeflunomideME1063663899C079050.94269.0547
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine-ME10653746173869C172386.98269.0597
D-LombricineD-LombricineME106234439556C017267.79269.0663
Hypoglycin B-ME106343441445C082807.33269.1142
4-(3-Methylbut-2-enyl)-L-tryptophan-ME10601025200966C0429010.28271.1453
Tolcapone_1TolcaponeME1066064659569C079491.18272.0566
Tolcapone_2TolcaponeME1066074659569C079491.16272.0572
2,3-Dihydrothienamycin-ME10594592042763C208208.16273.0911
L-Tyrosine methyl ester 4-sulfate-ME10638221145083C042017.57274.0393
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3...-ME105940443277C115707.28275.0062
GW 9662-ME106326644213C156278.11275.0231
Biotin sulfoneBiotin sulfoneME10614283863C203876.43275.0708
MetazachlorMetazachlorME10639249384C109489.01276.0911
S-(2-Methylpropanoyl)-dihydrolipoamideS-(2-Methylpropionyl)-dihydrolipoamide-EME106536-C044241.58276.1087
CyclophosphamideCyclophosphamideME1061982907C069338.07277.0281
ArtecaninChrysartemin BME106110442147C093029.09277.109
alpha-Ribazolealpha-RibazoleME106094160433C057757.34277.1189
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME105964-C0334313.67277.1441
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME105965-C0334311.5277.1441
AutumnolideAutumnolideME106121442171C093469.36279.1238
Menazon-ME1063896543C190061.85280.0105
9-Riburonosyladenine-ME10608246878410C115018.11280.0681
PendimethalinPendimethalinME10646838479C110196.47280.1304
Niflumic acid_1Niflumic acidME1064454488C136980.9281.0542
Niflumic acid_2Niflumic acidME1064464488C136981.45281.0544
4,4'-Diaminostilbene dihydrochloride_2-ME10601811954176C154527.26281.0617
4,4'-Diaminostilbene dihydrochloride_1-ME10601711954176C1545213.01281.0623
HymenoxonHymenoxonME10634042295C094829.35281.1394
12-trans-Hydroxy juvenile hormone III-ME10592711011465C1650810.12281.1757
Xanthosine_1XanthosineME10664264959C017626.68283.0685
Xanthosine_2XanthosineME10664364959C017626.66283.0685
9-Hydroxybenzo[a]pyrene-4,5-oxide-ME106081115064C148540.97283.076
CoformycinCoformycinME10618425447C016771.92283.1034
Leucomethylene blue-ME106369164695C057219.7284.122
HC Blue No. 2_1-ME10632736383C194297.35284.1251
HC Blue No. 2_2-ME10632836383C194297.35284.1251
OxazepamOxazepamME1064574616C073599.62285.0438
Sulmazole_2SulmazoleME1065775353C137493.12286.0645
Sulmazole_1SulmazoleME1065765353C137497.78286.0648
Furamizole-ME1062825378303C143043.49287.0409
AsebogeninAsebogeninME106114442255C0947110.52287.0931
AcronycidineAcronycidineME10608995708C1063110.63288.0873
Tabtoxin-ME106580107817C209174.61288.1199
ChloroxuronChloroxuronME10616716115C190751.63289.074
TrimethoprimTrimethoprimME1066235578C0196510.06289.1302
ProntosilProntosilME10649566895C075737.28290.0703
2,7-Anhydro-alpha-N-acetylneuraminic acid_1N-Acetyl-2,7-anhydro-alpha-neuraminic acidME105957440369C045210.99290.0882
2,7-Anhydro-alpha-N-acetylneuraminic acid_2N-Acetyl-2,7-anhydro-alpha-neuraminic acidME105958440369C045211.85290.0883
EDTAEdetic acidME1062536049C002841.48291.0835
Panfuran S-ME1064636414792C192890.93292.0699
TriadimefonTriadimefonME10661239385C111567.37292.0859
AnastrozoleAnastrozoleME1061002187C081599.85292.1556
EstazolamEstazolamME1062603261C069818.74293.0601
Tuliposide BTuliposide BME106628441643C085706.65293.0876
ProparacaineProparacaineME1065004935C073839.78293.1873
TriadimenolTriadimenolME10661341368C111277.86294.1015
Dehypoxanthine futalosineDehypoxanthine futalosineME10621225137931C170109.18295.0822
4-Nitrophenyl-3-ketovalidamine_2-ME106029440187C039959.22295.0928
4-Nitrophenyl-3-ketovalidamine_1-ME106028440187C039956.77295.0934
GraphinoneOvalicinME106322442372C0967410.27295.1553
PsicofuranineAngustmycin CME10650465086C053426.8296.0994
BowdichioneBowdichioneME1061525281705C102026.94297.0401
D-PrephenyllactateD-Prephenyl lactateME106245439361C009948.3297.0621
Thalassemine_1ThalassemineME1065935280472C019619.51297.0982
Thalassemine_2ThalassemineME1065945280472C019618.87297.0982
Thalassemine_3ThalassemineME1065955280472C019619.54297.0982
N7-Methylguanosine-ME106417445404C206747.13297.1089
Sesamex_1-ME1065565796C191469.91297.1343
Sesamex_2-ME1065575796C191469.55297.1343
E3040-ME106252443292C115939.48298.1013
Urate-3-ribonucleoside3-(beta-D-Ribofuranosyl)uric acidME106633-C055136.88299.0629
4-(beta-D-Glucosyloxy)benzoate-ME1060126857424C039936.64299.0775
Salidroside4-Hydroxyphenyl-2-ethylglucopyranosideME106539159278C060468.48299.1135
N-Acetylglucosamine 4-sulfate-ME106424440173C039530.94300.039
4-Nitrophenol-alpha-D-galactopyranoside-ME10602765115C044527.24300.0721
Neostigmine bromide_1Neostigmine bromideME1064378246C081976.72301.0561
Neostigmine bromide_2Neostigmine bromideME1064388246C081972.48301.0561
Neostigmine bromide_3Neostigmine bromideME1064398246C081976.03301.0561
HesperetinHesperetinME10633372281C0170910.66301.0708
Tributyrin_1TG 4:0/4:0/4:0ME1066176050C1387011.27301.1655
Tributyrin_2TG 4:0/4:0/4:0ME1066186050C1387011.24301.1655
Nicotianamine(R,S,S)-NicotianamineME1064429882882C053247.22302.1353
N-Acetylaspartylglutamate_2N-Acetyl-Asp-GluME106419188803C122706.7303.0834
N-Acetylaspartylglutamate_1N-Acetyl-Asp-GluME106418188803C122703.15303.0835
2,4-Dinitro-1-(3-nitrophenoxy)benzene-ME105951221812C152978.08304.0215
Fenoldopam_2FenoldopamME1062643341C076937.03304.0757
Fenoldopam_1FenoldopamME1062633341C076937.02304.0758
p,p'-Methoxychlor olefinMethoxychlor olefinME10646175048C142507.71307.0294
14-DihydroxycornestinCornexistinME1059285281160C0848311.37307.1186
FructoselysineFructosyllysineME10628049859675C164880.74307.152
Isotan B_1-ME106354-C084948.16308.0784
Isotan B_2-ME106355-C084947.54308.0784
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME106430439197C002700.87308.0986
Evadol hydrochloride-ME106262201408C153607.19308.1064
Butenachlor-ME1061546448437C190458.28308.1433
6-Demethylsterigmatocystin6-DemethylsterigmatocystinME1060545280620C036839.75309.0412
CroconazoleCroconazoleME1061932880C110968.16309.0807
trans-Cinnamoyl beta-D-glucoside1-O-trans-Cinnamoyl-beta-D-glucoseME1066095280653C041649.73309.0986
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzop...-ME1060635357444C150516.17309.1123
BotrydialBotrydialME106151185781C0962212.3309.1714
Epithienamycin B-ME10625611723026C173967.92311.0706
4-Hydroxycinnamyl alcohol 4-D-glucoside-ME1060265280847C058559.8311.1136
OseltamivirOseltamivirME10645465028C0809211.1311.1977
Dantrolene_1DantroleneME1062056914273C069397.45313.0563
Dantrolene_2DantroleneME1062066914273C069397.45313.0563
Glucovanillin_2-ME1063106452133C198087.21313.093
Glucovanillin_1-ME1063096452133C198088.77313.0931
Glucovanillin_3-ME1063116452133C198088.77313.0941
(9R,10R)-Dihydroxyoctadecanoic acid9,10-Dihydroxystearic acidME10590612235228C0831413.07315.2541
Triticonazole-ME1066246537961C1881510.69316.1223
DMPP_21,1-Dimethyl-4-phenylpiperazinium iodideME1062375911C074882.66317.0511
DMPP_11,1-Dimethyl-4-phenylpiperazinium iodideME1062365911C074886.86317.0513
Lecanoric acidLecanoric acidME10636599613C028686.82317.0659
ChlorpromazineChlorpromazineME1061692726C069067.74317.0875
Eseramine_2EseramineME106259442077C0917010.01317.1606
Eseramine_1EseramineME106258442077C0917010.56317.1608
MetconazoleMetconazoleME10639386210C184769.63318.1382
DihydromyricetinDihydromyricetinME106228161557C029061.21319.0471
EnoxacinEnoxacinME1062553229C069799.68319.1215
TestolateTestolic acidME106590439534C016189.4319.1918
Flamprop-M-ME1062685748526C187881.21320.0508
beta-Citryl-L-glutamateBeta-Citryl-glutamic acidME106141189741C207753.5320.0618
Tetraneurin ATetraneurin AME106592174868C0955911.55321.134
SterigmatocystinSterigmatocystinME1065695280389C0096110.21323.056
Bis-D-fructose 2',1:2,1'-dianhydrideBis-D-fructose 2',1:2,1'-dianhydrideME10614711782294C043336.13323.0984
MidazolamMidazolamME1064004192C075247.38324.0719
Miraxanthin-II_2Miraxanthin-IIME1064035281201C0855510.92325.0687
Miraxanthin-II_1Miraxanthin-IIME1064025281201C085559.6325.0688
Tributyltin chloride_3-ME10661615096C152246.15325.0741
Tributyltin chloride_2-ME10661515096C152241.29325.075
Tributyltin chloride_1-ME10661415096C152247.37325.0756
4-O-beta-D-Glucosyl-4-hydroxycinnamate_2-ME10603117756753C044159.26325.0925
4-O-beta-D-Glucosyl-4-hydroxycinnamate_1-ME10603017756753C044150.77325.0928
Hinokitiol glucoside-ME1063379949234C1545110.19325.1291
Fluazifop-ME10627191701C185270.99326.0647
LoxapineLoxapineME1063803964C0710410.52326.1077
Bergenin_1BergeninME10613966065C099198.35327.0722
Bergenin_2BergeninME10614066065C099197.53327.0722
7-Hydroxy-6-methyl-8-ribityl lumazine_27-Hydroxy-6-methyl-8-(1-D-ribityl)lumazineME106065440869C059956.81327.0939
7-Hydroxy-6-methyl-8-ribityl lumazine_17-Hydroxy-6-methyl-8-(1-D-ribityl)lumazineME106064440869C059956.81327.0941
Anisatin_1AnisatinME106104115121C092949.14327.1088
Anisatin_2AnisatinME106105115121C092949.42327.1088
Rhododendrin_1RhododendrinME106525442538C099659.88327.1452
Rhododendrin_2RhododendrinME106526442538C099659.88327.1452
3',5'-Cyclic AMP3',5' cyclic AMPME1059896076C005756.31328.045
Lithospermoside-ME10637410065132C177718.18328.1039
3,7-Di-O-methylquercetin3,7-Di-O-methylquercetinME1059925280417C012656.87329.0675
1-O-Vanilloyl-beta-D-glucose_11-O-Vanilloyl-beta-D-glucoseME10593614132344C204707329.0872
1-O-Vanilloyl-beta-D-glucose_21-O-Vanilloyl-beta-D-glucoseME10593714132344C204706.37329.0873
1-O-Vanilloyl-beta-D-glucose_41-O-Vanilloyl-beta-D-glucoseME10593914132344C204708.1329.0873
1-O-Vanilloyl-beta-D-glucose_31-O-Vanilloyl-beta-D-glucoseME10593814132344C204707.08329.0874
8-Epiiridodial glucoside8-Epiiridodial glucosideME106074443337C1165610.14329.1609
9,12,13-TriHOME_19,12,13-TriHOMEME1060799858729C1483311.78329.2331
9,12,13-TriHOME_29,12,13-TriHOMEME1060809858729C1483311.19329.2331
CorniculatusinCorniculatusinME1061905280695C045270.92331.045
HypoxyloneHypoxyloneME106344442747C103557.41331.0609
1-O-Galloyl-beta-D-glucose1-O-Galloyl-beta-D-glucoseME105933124021C011586.68331.0669
SulochrinSulochrinME106578160505C004956.41331.0837
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate-ME1059025458468C0465510.48331.1766
Chlorpromazine N-oxide_1Chlorpromazine N-oxideME106170443037C109663.36333.0827
Chlorpromazine N-oxide_2Chlorpromazine N-oxideME106171443037C109667.42333.0829
MitomycinMitomycinME1064045746C066818.2333.1189
Altersolanol AAltersolanol AME10609589644C102969.69335.0786
Heterocladol-ME10633521718008C171930.91335.0792
5-Hydroxymethyldeoxycytidylate-ME106043440189C039977.74336.059
Linezolid_1LinezolidME106371441401C081468.93336.1378
Linezolid_2LinezolidME106372441401C081468.89336.1378
1-(5-Phosphoribosyl)imidazole-4-acetate1-(5-Phosphoribosyl)imidazole-4-acetateME105920440341C044378.19337.0432
L-Ascorbic acid-2-glucoside-ME10636254693473C183398.71337.0771
1-Caffeoyl-4-deoxyquinic acid_2-ME1059325281760C104329.98337.0927
1-Caffeoyl-4-deoxyquinic acid_1-ME1059315281760C104320.94337.0939
Versicolorin BVersicolorin BME106638107849C205757.97339.0514
Asparenomycin A_1-ME1061156441870C174007.45339.0655
Asparenomycin A_2-ME1061166441870C174000.85339.0668
PentamidinePentamidineME1064704735C0742010.85339.1814
6-(alpha-D-Glucosaminyl)-1D-myo-inositol-ME106051445937C156586.45340.1241
5-Fluorouridine monophosphate-ME106037150856C166347.61341.0183
Coniferin_1ConiferinME1061855280372C0076110.36341.1243
Coniferin_2ConiferinME1061865280372C0076110.35341.1243
Coniferin_4ConiferinME1061885280372C007618.61341.1243
Coniferin_3ConiferinME1061875280372C007619.41341.1244
3,4,3'-Tri-O-methylellagic acid-ME1059835281860C108361.47343.0448
TheogallinTheogallinME106597442988C108347.6343.0673
8-Epiiridotrial glucoside8-Epiiridotrial glucosideME106075155942C1165210.4343.1397
Azinphos-ethyl_2Azinphos-ethylME10612417531C186441.53344.0291
Azinphos-ethyl_1Azinphos-ethylME10612317531C186446.47344.0305
3',5'-Cyclic GMP3',5' cyclic GMPME10599024316C009421.15344.0414
Thiamin monophosphateThiamine monophosphateME1065991131C010817.6344.0701
IsofenphosIsofenphosME10634932872C110022.7344.1094
2-AminoAMP2-Amino-AMPME105960439541C016557.6345.0723
AucubinAucubinME10612091458C097718.01345.1191
Musca-aurin-VIIMuscaaurin VIIME1064095281207C085627.73347.0985
Leonuridine_1-ME1063676452294C170118.51347.135
Leonuridine_2-ME1063686452294C170118.43347.135
FunebrineFunebrineME106281442636C101459.18347.1608
Schizonepetoside E_1-ME10654146173963C176388.23347.1706
Schizonepetoside E_2-ME10654246173963C176389.31347.1706
Schizonepetoside E_3-ME10654346173963C176387.69347.1706
Schizonepetoside E_4-ME10654446173963C1763811.24347.1706
6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihy...-ME10605253297445C195900.93349.0942
Prodiamine-ME10649434469C188848.07349.1142
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate15-Keto-PGE2ME1059055280719C0470710.53349.202
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturona...-ME10601146878395C047331.49351.0568
BerberastineBerberastineME106135442180C093600.96351.1103
Boc-Asn-OPhNO2-ME106150439663C021386.94352.1146
RosmarinineRosmarinineME1065345281745C1038010.15352.1765
ChlorogenateChlorogenic acidME1061661794427C008528.99353.0881
Fusarenone X_1-ME106285304599C1958310.43353.1238
Fusarenone X_2-ME106286304599C1958310.46353.1238
2,5-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-...-ME10595425271619C189107.62354.0825
2,5-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-...-ME10595325271619C189107.58354.0826
5-Amino-6-(5'-phospho-D-ribitylamino)uracil5-Amino-6-(5-Phospho-D-ribitylamino)uracilME10603618666812C044547.43355.0674
Gentiopicrin_3GentiopicrinME10629988708C097829.39355.1036
Gentiopicrin_4GentiopicrinME10630088708C097828.11355.1036
Gentiopicrin_1GentiopicrinME10629788708C097829.53355.1037
Gentiopicrin_2GentiopicrinME10629888708C097820.77355.1039
cyclo-Dopa 5-O-glucoside_2cyclo-Dopa 5-O-glucosideME10619746173990C177517.8356.099
cyclo-Dopa 5-O-glucoside_1cyclo-Dopa 5-O-glucosideME10619646173990C177517.12356.0991
TriflumuronTriflumuronME10662147445C186151.59357.0249
Versiconal-ME10663925203618C205071.27357.0603
Cellobionate-ME1061636452827C208887.47357.1035
TarennosideTarennosideME106583182279C116548.41357.1194
Nitrovin-ME1064486252910C194876.43359.0734
ElephantopinElephantopinME106254442206C0940310.12359.1139
ValacyclovirValaciclovirME10663560773C071848.4359.125
7-Deoxyloganate_1-ME10605951399546C116368.56359.1347
7-Deoxyloganate_2-ME10606051399546C116368.12359.1347
7-Deoxyloganate_3-ME10606151399546C116368.78359.1347
Ofloxacin_1OfloxacinME1064514583C073218.06360.138
Ofloxacin_2OfloxacinME1064524583C073218.3360.138
AntirrhinosideAntirrhinosideME106108442418C097688.4361.1136
Sulfometuron methylSulfometuron methylME10657352997C109558.74363.0755
PyridabenPyridabenME10650891754C186148.55363.1297
Gibberellin A44 diacid-ME106301440915C0609510363.1801
2-S-Glutathionyl acetate-ME10597611954071C148626.34364.0804
AmoxicillinAmoxicillinME10609733613C068277.09364.0972
1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,...-ME10592911954165C1539010.51365.1249
1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,...-ME10593011954165C153906.82365.125
Decarbamoylgonyautoxin 1_1-ME1062103035199C200227.98367.0666
Decarbamoylgonyautoxin 1_2-ME1062113035199C200228.61367.0674
4,4-Bis[4-(acetyloxy)phenyl]3-hexanone_2-ME106016240071C1514510.52367.1534
4,4-Bis[4-(acetyloxy)phenyl]3-hexanone_1-ME106015240071C1514510.52367.1558
Prostaglandin G2PGG2ME1065035280883C0595610.31367.2125
PerindoprilPerindoprilME106471107807C077068.57367.2231
Eudistomin C-ME106261184887C171671.16368.007
DigalacturonateDigalacturonic acidME106227439694C022739.11369.0689
Fraxin_2FraxinME1062775273568C092668.09369.0824
Fraxin_3FraxinME1062785273568C092668.1369.0824
Fraxin_4FraxinME1062795273568C092668.59369.0824
Fraxin_1FraxinME1062765273568C092660.77369.0826
Berberine chloride_1-ME10613612456C126798.12370.0864
Berberine chloride_2-ME10613712456C126798.12370.0864
Berberine chloride_3-ME10613812456C126798.57370.0864
Quizalofop-ethyl-ME10651753518C185309.47371.0807
SyringinSyringinME1065795316860C015330.76371.1353
DIMBOA-glucoside-ME10623211132470C048317.74372.0931
Portulacaxanthin IIPortulacaxanthin IIME1064895281213C085658.08373.1032
Secologanate_3SecologanateME106552439612C019577.11373.1134
Secologanate_1SecologanateME106550439612C019578.77373.1135
Secologanate_2SecologanateME106551439612C019578.76373.1137
Deoxyloganin_2DeoxyloganinME106217440906C0607110.09373.1502
Deoxyloganin_1DeoxyloganinME106216440906C060719.19373.1506
Oxaziclomefone-ME10645815604135C185717.85374.0703
RiboflavinRiboflavinME106527493570C002558.76375.1296
Reduced riboflavin_1-ME106518-C010078.05377.1448
Reduced riboflavin_2-ME106519-C010077.17377.1448
Reduced riboflavin_3-ME106520-C010079.08377.1449
Hyoscyamine methylbromide-ME10634217882C131097.16382.1006
AcutumidineAcutumidineME106090442840C105656.59382.1082
QuetiapineQuetiapineME1065125002C0739711.21382.1582
Dihydrozeatin-O-glucosideDihydrozeatin-O-glucosideME10622923724755C164486.85382.1736
Acetyl-maltose_2Acetyl-maltoseME10608811349616C021305.29383.1188
Acetyl-maltose_1Acetyl-maltoseME10608711349616C021302.27383.1197
Anthocyanin 3'-O-beta-D-glucosideAnthocyanin 3'-O-beta-D-glucosideME10610756928084C155500.78384.1225
1-O-Sinapoyl-beta-D-glucose_21-O-Sinapoyl-beta-D-glucoseME1059355280406C011758.83385.1138
1-O-Sinapoyl-beta-D-glucose_11-O-Sinapoyl-beta-D-glucoseME1059345280406C011750.76385.1139
SecologaninSecologaninME106553161276C018529.25387.1305
Tuberonic acid glucoside_1Tuberonic acid glucosideME10662652922085C085589.33387.1666
Tuberonic acid glucoside_2Tuberonic acid glucosideME10662752922085C085589.91387.1666
Rehmaionoside C_2-ME10652411740990C174529.49387.2026
Rehmaionoside C_1-ME10652311740990C174528.85387.2028
Balofloxacin_1-ME10612865958C139069.89388.1694
Balofloxacin_2-ME10612965958C139069.32388.1694
LoganinLoganinME10637887691C014339.21389.1451
Rehmaionoside A_1-ME10652110023290C174509.48389.2179
Rehmaionoside A_2-ME10652210023290C174508.98389.218
Shanzhiside-ME10655811948668C170667.24391.1244
SucraloseSucraloseME10657171485C122858.16395.0074
OxmetidineOxmetidineME10645951710C118039.4398.1277
MoxifloxacinMoxifloxacinME106408152946C076638.08400.1692
AzoxystrobinAzoxystrobinME1061253034285C185588.07402.1109
Propantheline chloridePropantheline chlorideME106499443396C117628.09402.1848
Spectinomycin dihydrochlorideSpectinomycinME10656664740C116199.98403.1034
Gardenoside-ME106293442423C097798.21403.1241
MallotophenoneMallotophenoneME106386179090C1070810.23403.1394
GlucocleominGlucocleominME1063054479887C084068.79404.0705
GlucoiberverinGlucoiberverinME1063069548637C084122.03406.0322
Cholic acidCholic acidME106173221493C0069510.16407.2806
GlucotropaeolinGlucotropaeolinME106308656498C0215312.48408.0424
AcetophenazineAcetophenazineME10608617676C068079.61410.1904
PodophyllotoxonePodophyllotoxoneME106486443014C108756.84411.1089
AsperulosideAsperulosideME10611784298C097699.31413.1091
Tentoxin_4TentoxinME1065885281143C0844111.32413.2175
Tentoxin_1TentoxinME1065855281143C0844110.9413.2176
Tentoxin_3TentoxinME1065875281143C0844111.06413.2176
Tentoxin_5TentoxinME1065895281143C0844110.28413.2176
Tentoxin_2TentoxinME1065865281143C084419.63413.2181
CypermethrinCypermethrinME1061992912C109846.14414.0672
Barbaloin_2AloinME10613114989C1030510.49417.1186
Barbaloin_1AloinME10613014989C103059.56417.1193
Fenvalerate-ME1062663347C109889.48418.1224
LamiosideLamiosideME106361443328C116458.79419.1563
MangiferinMangiferinME1063875281647C100772.25421.0795
Grandidentatin_1GrandidentatinME1063205281776C104639.7423.1663
Grandidentatin_2GrandidentatinME1063215281776C104639.97423.1663
DidrovaltratumDidrovaltratumME10622265689C097769.1423.2027
Thiamin diphosphateThiamine diphosphateME1065981132C000687.21424.0376
Abscisic acid glucose ester_1-ME10608446173811C159709.56425.1822
Abscisic acid glucose ester_2-ME10608546173811C159709.56425.1822
MoricizineMoricizineME10640634633C077439.17426.149
FurcatinFurcatinME106283442789C104589.7427.1603
Vitexin_1VitexinME1066405280441C014608.87431.0978
Vitexin_2VitexinME1066415280441C014608.92431.098
Zizybeoside I-ME10664611972301C175648.47431.1543
Naringenin 7-O-beta-D-glucosideNaringenin 7-O-beta-D-glucosideME10643392794C090999.99433.1142
HC-toxin_2HC toxinME106331107864C1567610.44435.2236
HC-toxin_1HC toxinME106330107864C156769.89435.2248
ParsonsineParsonsineME10646615060933C1035710.71438.2139
10-Deacetyl-2-debenzoylbaccatin III10-Deacetyl-2-debenzoylbaccatin IIIME105925443489C1189911.21439.1967
LusitanicosideLusitanicosideME106383442799C1047410.44441.1765
BaicalinBaicalinME10612664982C100259.26445.0783
Quercitrin_1QuercitrinME1065105280459C017509.52447.0935
Quercitrin_2QuercitrinME1065115280459C017509.52447.0936
Atractyloside A-ME10611971307451C178588.71447.2235
GlycodeoxycholateGlycodeoxycholic acidME1063173035026C0546411.12448.3064
LaserpitinLaserpitinME1063635281524C0969712.91449.2546
DoxazosinDoxazosinME1062443157C069709.39450.1774
HexaflumuronHexaflumuronME10633691741C188618.75458.9738
Anhydrochlortetracycline-ME10610254693278C1829710.33459.0943
PaeonolidePaeonolideME106462442923C107159.04459.1504
Morphine-6-glucuronideMorphine-6-glucuronideME1064075360621C1657810.75460.1619
Isoscoparine_1IsoscoparinME106351442611C0599010.56461.1087
Isoscoparine_2IsoscoparinME106352442611C0599010.54461.1087
Quercetin 3-O-glucosideQuercetin 3-glucosideME1065095280804C056239.54463.0877
Hesperetin 7-O-glucosideHesperetin 7-O-glucosideME10633420111686C164229.3463.1254
Testosterone glucuronideTestosterone glucuronideME106591108192C1113410.65463.2339
GlycocholateGlycocholic acidME10631610140C019219.91464.3017
Androsterone glucuronideAndrosterone 3-glucuronideME106101114833C1113510.89465.2498
Cholesterol sulfateCholesterol sulfateME10617265076C180439.91465.3046
TobramycinTobramycinME10660536294C0039710.89466.2531
PaucinPaucinME106467161538C0952510.3467.1926
PlumieridePlumierideME10648572319C097978.63469.1348
Kanamycin BKanamycin BME106357439318C008259.86482.2472
Nocardicin C-ME1064493042313C173519.21485.1658
Deoxylimononic acid D-ring-lactone-ME10621524892745C042518.81489.2124
Isopentenyladenosine-5'-diphosphateN(6)-(Dimethylallyl)adenosine 5'-diphosphateME10635023724749C164261.06494.0823
Glaucarubin_3GlaucarubinME106304441794C087608.7495.2234
Glaucarubin_2GlaucarubinME106303441794C087609.35495.2235
Glaucarubin_1GlaucarubinME106302441794C0876010.76495.2236
Polypodine BPolypodine BME106487441833C0883411.07495.2956
Verrucarin AVerrucarin AME1066376326658C0974610.79501.2131
MK 571VerlukastME1064055281888C112398.94513.1061
Medicarpin 3-O-glucoside-6'-malonate-ME10638823724665C1622410.21517.1349
Glycochenodeoxycholate 7-sulfateGlycochenodeoxycholic acid 7-sulfateME10631511954205C1555910.73528.2638
Flavonol 3-O-D-xylosylglucosideFlavonol 3-O-D-xylosylglucosideME10627011953829C0406811.36531.15
DalpaninDalpaninME106201442769C104169.24533.1691
Flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glu...-ME10626911954209C1557910.91547.1814
Hordatine AHordatine AME10633945485025C083078.47549.2958
KolaflavanoneKolaflavanoneME106358155169C097617.37587.1175
D-UrobilinogenD-UrobilinogenME106249440784C0579111.93589.3028
Debromoaplysiatoxin-ME1062092967C0514811.96591.3193
HellicosideHellicosideME1063325281778C104666.43655.1877
Cyclic GMP-AMP-ME10619571563406C2064017.09673.0952
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4...-ME106093125128C048861.06673.2316
Bruceoside ABruceoside AME106153441789C0875310.13681.2373
ThalicarpineThalicarpineME10659621470C096558.46695.3333
AdiantifolineAdiantifolineME106092167937C093238.45725.344
Kaempferol 3-sophorotriosideKaempferol 3-sophorotriosideME1063565282156C126351.06771.1983
Potassium cyanate_1-ME10649011378442C190678.0879.9551
Potassium cyanate_2-ME10649111378442C190678.6379.9551
Potassium cyanate_3-ME10649211378442C190670.8779.9554
Potassium cyanate_4-ME10649311378442C190670.979.9554
Propanethial S-oxideThial-1-Propene-1-thiol S-oxideME106498441491C083895.2889.0073


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