Clustering data with hclust algorithm for (Study ST002977)

Reversed phase POSITIVE ION MODE (Analysis AN004889)
MetaboliteStructureF1F2F3F4
10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACIDME773534NANA0.721.66
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANE-1-CARBOXYLIC ACIDME772757NANA0.441.94
2-(PYRIDIN-2-YLFORMAMIDO)ACETIC ACIDME772544NANA1.740.61
(2S)-3-(1H-IMIDAZOL-5-YL)-2-[[(2S)-PROLYL]AMINO]PROPIONIC ACIDME772048NANA0.881.49
1-[3-(ACETYLTHIO)PROPANOYL]-6-METHYL-PIPECOLINIC ACIDME773305NANA1.950.42
(2S,3S,4S,5R,6S)-6-[[(1S,2S,6R,14R,15R,16R)-5-(CYCLOPROPYLMETHYL)-16-[(1S)-1-HYDROXY-1,2,2-TRIMETHYL-PROPYL]-15-METHOXY-13-OXA-5-AZAHEXACYCLO[13.2.2.12,8.01,6.02,14.012,20]EICOSA-8(20),9,11-TRIEN-11-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME773179NANA1.720.65
1-(10Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHO-(1^-RAC-GLYCEROL)ME773232NANA0.282.09
CER 18:1;2O/24:1ME773268NANA1.231.14
1-(3,4-DICHLOROPHENYL)-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREAME773253NANA0.282.09
4-HYDROXY-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-4,5,5-TRIMETHYL-OXAZOLIDIN-2-ONEME772116NANA0.052.27
4-HYDROXYQUINOLIN-2(1H)-ONEME772278NANA1.880.49
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OLME772710NANA0.012.37
2-HYDROXY-2-(2-KETO-2-METHOXY-ETHYL)SUCCINIC ACIDME773686NANA2.280.09
4-PHENYLBUTAN-1-AMINEME773101NANA1.251.10
7-[3,5-DIHYDROXY-2-[(E)-3-HYDROXYOCT-1-ENYL]CYCLOPENTYL]-3-METHOXY-ENANTHIC ACIDME772846NANA0.611.76
5-OCTYLOXOLAN-2-ONEME773626NANA2.080.28
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONEME772611NANA0.202.17
2-(2,6-DIMETHYLMORPHOLINO)ETHANOLME772892NANA1.311.02
2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4^,7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOLME772234NANA1.071.31
2,6-DIAMMONIOPIMELATEME771891NANA1.440.86
CARNOSINEME771873NANA1.490.88
6,8-DIHYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONEME773061NANA0.431.94
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-DIHYDROXYETHYL]-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONEME772425NANA0.621.75
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACIDME772640NANA0.691.68
(1S,8S,13R)-2-OXA-9-AZATETRACYCLO[6.5.1.01,5.09,13]TETRADECA-4,6-DIEN-3-ONEME772579NANA2.220.15
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6AR,6BS,8AR,9R,12AS,14BR)-9-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-5-[(2S,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME772700NANA0.741.64
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OLME772699NANA1.271.10
(5Z,8Z,11Z)-EICOSA-5,8,11-TRIENOIC ACID METHYL ESTERME771996NANA0.871.51
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATEME771900NANA1.011.37
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACIDME773183NANA1.131.25
2-[ISOPROPOXY-(4-PHENYLPHENYL)SULFONYL-AMINO]ETHANEHYDROXAMIC ACIDME772680NANA2.100.27
3,5-DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATEME772869NANA2.150.22
(3-METHOXY-4-PYRROLIDINO-PHENYL)AMINEME773688NANA1.400.96
2-(3,5-DIMETHYLPHENOXY)BUTYRIC ACIDME773157NANA1.570.77
ALPHA-PINENE-OXIDEME772601NANA0.222.14
(2R)-2-AMINO-3-CYCLOHEXYL-PROPIONIC ACIDME773434NANA1.051.30
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONEME773396NANA0.032.34
C17 SPHINGANINEME773327NANA2.210.15
1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUMME773403NANA1.241.02
BEHENOYL-EAME772985NANA1.221.04
4-METHOXY-3,5-DIMETHYL-BENZOIC ACIDME772965NANA1.350.97
(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME772270NANA1.011.36
CAR 10:2ME772765NANA0.941.42
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACIDME773524NANA1.700.68
BENZYL BUTYL PHTHALATEME772357NANA1.161.20
2-CYCLOPROPYLACETIC ACIDME772474NANA0.991.34
17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OLME773294NANA2.140.24
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONEME772359NANA1.251.12
1,3-DIHYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATEME772328NANA1.341.03
1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONEME772125NANA1.001.37
6-HYDROXYMELATONINME772641NANA1.131.25
4-[(E)-3-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]-4-HYDROXY-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONEME772365NANA0.581.69
1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACIDME772353NANA1.051.32
4-OXO-HEXANOIC ACIDME772113NANA1.410.96
2-ANILINOPROPIONIC ACIDME773012NANA1.131.24
2-AMINO-5-PROPYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTERME773380NANA0.501.87
13,14-DIHYDRO-15-KETO-PGD2ME773610NANA1.470.90
1-(TERT-BUTYLAMINO)-3-PHENOXY-PROPAN-2-OLME772171NANA1.950.41
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACIDME773027NANA1.091.28
2-(METHYLAMINO)-1-PHENYL-BUTAN-1-ONEME772149NANA0.871.24
8-[(1~{S},5~{R})-4-KETO-5-[(~{Z})-PENT-2-ENYL]CYCLOPENT-2-EN-1-YL]CAPRYLIC ACIDME772690NANA1.780.59
(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATEME773300NANA1.291.08
4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL ACETATEME773330NANA2.320.05
6-HYDROXYLUTEOLIN 5,6,7,4^-TETRAMETHYL ETHERME772515NANA0.971.40
(1-METHYL-2-PIPERIDINO-ETHYL)AMINEME773062NANA0.212.16
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME773160NANA0.072.30
5,6,7,8-TETRAHYDROISOQUINOLINEME772301NANA1.870.50
1-METHYLHISTAMINEME772199NANA1.880.50
3-CETYL-4-METHOXY-5-METHYL-TETRAHYDROFURAN-2-ONEME772154NANA1.021.35
5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONEME772748NANA0.302.07
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACIDME772567NANA1.001.37
2-[4-(3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]-3-PHENYL-PROPIONIC ACIDME772096NANA0.861.52
2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-FLUORO-11-HYDROXY-16-KETO-6,6,9,13-TETRAMETHYL-5,7-DIOXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-14,17-DIEN-8-YL]-2-KETO-ACETIC ACIDME772954NANA0.771.59
AMINOCAPROIC ACIDME771951NANA1.720.65
2,2-DICYCLOHEXYL-2-HYDROXY-ACETIC ACIDME773367NANA1.940.43
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACIDME772608NANA2.000.36
2-HYDROXY-5^-KETO-1^,4,4^A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6^-DECALIN]-1^-CARBOXYLIC ACIDME772419NANA1.360.94
(2S)-1-[(2S)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACIDME772935NANA1.291.09
2-ETHOXY-3,3-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-5-YL METHANESULFONATEME772356NANA0.112.25
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACIDME771908NANA1.221.15
2-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)ETHANOLME772627NANA2.240.14
3-HYDROXYMETHYLGLUTARIC ACIDME772600NANA0.781.55
3-OXIDANYL-N-[(3S)-2-OXIDANYLIDENEOXOLAN-3-YL]OCTANAMIDEME772976NANA0.621.75
2-[5-[(3Z,6Z)-2,12-DIHYDROXYDODECA-3,6-DIENYL]TETRAHYDROFURAN-2-YL]ACETIC ACIDME773472NANA1.620.76
(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-OLME773158NANA1.700.67
7-HYDROXY-2,2-DIMETHYL-COUMARAN-3-ONEME773650NANA2.260.11
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOLME772818NANA1.420.95
BENZYL-DIMETHYL-MYRISTYL-AMMONIUMME773630NANA1.810.57
4-[2-[(1R,5R,8AS)-5,8A-DIMETHYL-2-METHYLENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONEME773028NANA0.192.19
1-(5,8-DIMETHOXY-2,2-DIMETHYL-CHROMEN-6-YL)ETHANONEME773323NANA1.340.97
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACIDME772830NANA1.380.99
(2E)-TRIDEC-2-ENALME773604NANA1.131.24
1-(3-ETHYLPYRAZIN-2-YL)ETHAN-1-ONEME772694NANA1.480.90
2-HYDROXY-4-METHOXYBENZOIC ACIDME772554NANA0.461.60
6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-PHTHALIDEME773639NANA1.980.39
[(2R,5S)-5-PHENYLTETRAHYDROFURAN-2-YL]METHYLAMINEME773270NANA0.311.92
4-(2,5-DIMETHYLPHENYL)-4-KETO-BUTYRIC ACIDME773014NANA1.690.67
CAR 8:1ME773020NANA0.142.23
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONEME772238NANA1.341.03
10-HYDROXYDECANOIC ACIDME773032NANA0.501.80
2-CHLOROBENZHYDROLME772394NANA1.321.05
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACIDME773185NANA0.761.61
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID ISOPROPYL ESTERME772979NANA1.251.12
(2R)-2-AMINOBUTANEDIOIC ACIDME771872NANA1.800.57
CIS-GONDOIC ACIDME772056NANA1.201.17
(2S,4S)-4-CYCLOHEXYLPROLINEME773002NANA0.771.56
(1-TETRAHYDROFURAN-3-YL-4-PIPERIDYL)AMINEME772713NANA1.420.80
3-CARBOMETHOXYBICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACIDME773318NANA1.061.30
2-(2-ETHYLPHENYL)ACETONITRILEME773360NANA0.851.51
BILIVERDINME772711NANA2.370.01
2,4,6-TRITERT-BUTYLBENZOIC ACID METHYL ESTERME773549NANA2.170.19
6-HYDROXYNICOTINIC ACIDME771868NANA1.710.66
4-(2-AMINO-1-HYDROXYETHYL)PHENOLME771941NANA1.111.26
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONEME773043NANA1.460.91
14-HYDROXY-TETRADECANOIC ACIDME773311NANA1.940.43
1-PHENYLHEX-1-YN-3-OLME772284NANA1.191.19
[1-(7H-PURIN-6-YL)-4-PIPERIDYL]AMINEME772298NANA2.350.03
3-OXOANDROST-4-EN-17ALPHA-YL BETA-D-GLUCOPYRANOSIDURONIC ACIDME772588NANA1.301.07
CER(D18:0/24:1)ME773687NANA1.291.08
5-HYDROXYINDOLEACETIC ACIDME771879NANA1.680.70
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME772388NANA1.690.69
(3S)-3,7-DIAMINOHEPTANOIC ACIDME772684NANA1.271.10
ACETIC ACID [(2R,3R,4R,5S,6S)-3,4,6-TRIACETYLOXY-5-HYDROXY-2-OXANYL]METHYL ESTERME772815NANA1.440.88
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID ETHYL ESTERME772507NANA2.260.11
3-[(3E,7E)-4,8-DIMETHYL-10-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)DECA-3,7-DIENYL]-2-HYDROXY-2H-FURAN-5-ONEME773312NANA0.451.93
6-(6-AMINOHEXANAMIDO)HEXANOIC ACIDME772367NANA0.681.60
4-[(1E,3E)-HEPTA-1,3-DIENYL]-3-METHYLOL-CYCLOHEXANE-1,2-DIOLME773588NANA0.901.47
1-HEXADECANOYL-RAC-GLYCEROLME772728NANA2.260.12
9-[(2R,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]HYPOXANTHINEME772902NANA2.160.21
BENZAMIDEME771909NANA1.131.23
(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACIDME772133NANA1.520.85
(1,3,5-TRIMETHYLPYRAZOL-4-YL)METHANOLME772106NANA1.750.63
CATECHIN 7-O-APIOFURANOSIDEME772664NANA2.100.27
CAR(6:0)ME773614NANA0.481.85
9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUMME773147NANA1.001.33
3-(1-HYDROXY-5-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONEME772169NANA1.261.06
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL ICOSANOATEME773448NANA1.091.28
(2R)-1-(2-HYDROXYETHYL)-2,5,5,8A-TETRAMETHYL-DECALIN-2-OLME771999NANA1.281.10
(2R,3R)-2,3-BIS[(3-HYDROXYPHENYL)METHYL]BUTANE-1,4-DIOLME772177NANA2.330.04
(2R)-3-HYDROXYPROPANE-1,2-DIYL (9Z,12Z,15Z,9^Z,12^Z,15^Z)BIS-OCTADECA-9,12,15-TRIENOATEME773503NANA1.700.67
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTERME772392NANA1.191.18
(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAEN-3-OLME772352NANA0.022.36
(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDEME772143NANA1.920.41
(2S)-5-GUANIDINO-2-(METHYLAMINO)VALERIC ACIDME772607NANA0.471.77
1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREAME772130NANA0.601.75
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATEME772788NANA0.172.20
(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONEME772537NANA2.180.19
2-AMINOINDANE-2-CARBOXYLIC ACIDME772856NANA1.640.73
5-[(1S,2R,4AR)-1,2,4A-TRIMETHYL-5-METHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3-METHYL-VALERIC ACIDME772220NANA2.350.03
ARABITOLME771895NANA0.861.51
7,18-DIHYDROXYKAURENOLIDEME773508NANA1.930.45
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACIDME773458NANA1.480.88
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACIDME772350NANA2.330.04
3-(ETHYLIMINOMETHYLIDENEAMINO)-N,N-DIMETHYL-PROPAN-1-AMINEME772494NANA2.150.22
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACIDME772944NANA1.081.20
5-AMINOPENTANOIC ACIDME771902NANA0.312.06
(2S,4S,5S,6R)-6-METHYLTETRAHYDROPYRAN-2,4,5-TRIOLME773199NANA1.750.55
CER 18:2;2O/18:2ME773505NANA0.282.10
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACIDME773092NANA1.910.44
13,14-DIHYDRO-15-KETO-PGF2ALPHAME772907NANA0.821.55
(3R,4S,5S,6S)-6-CARBOXY-N-[2-(DIPHENYLMETHOXY)ETHYL]-3,4,5-TRIHYDROXY-N,N-DIMETHYLOXAN-2-AMINIUMME772620NANA2.240.13
(1R,2R,5S,7R,9S)-2,6,6-TRIMETHYL-8-METHYLENE-TRICYCLO[5.3.1.01,5]UNDECAN-9-OLME772156NANA1.470.89
3-HYDROXYSEBACIC ACIDME772646NANA1.880.46
(4AS,6AS,6BR,8R,10S,12AR)-8,10-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDME773337NANA0.991.39
2-[1-[4,5-DIHYDROXY-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACIDME772360NANA0.761.61
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTERME773405NANA0.871.50
9-HYDROXY-NONANOIC ACIDME773099NANA1.910.46
5-UREIDOVALERIC ACIDME772400NANA1.301.07
6-HEPTYLOXAN-2-ONEME772743NANA1.221.14
2-ETHYL-3-METHYLPYRAZINEME772498NANA1.780.59
2-[1-[[[(1S)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETIC ACIDME773575NANA1.570.80
4-HYDROXY CAPRIC ACIDME773493NANA1.920.45
(1R,2S,5E,9E,12S)-12-ISOPROPYL-1,5,9-TRIMETHYL-15-OXABICYCLO[10.2.1]PENTADECA-5,9-DIEN-2-OLME772829NANA2.030.34
4-(IMIDAZOL-1-YLMETHYL)BENZOIC ACIDME772668NANA1.720.62
(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)OXANE-2,4,5-TRIOLME772559NANA0.761.58
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-HYDROXY-6,7-DIKETO-10,13-DIMETHYL-2,3,4,5,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACIDME773209NANA0.391.98
(1R)-1-[(2S,4AR,4BS,6S,8R,8AS)-6-HYDROXY-2,4B,8-TRIMETHYL-8-METHYLOL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-2-YL]ETHANE-1,2-DIOLME772604NANA2.130.24
ALPHA-HYDROXYMETOPROLOLME772629NANA2.090.26
BIOPTERINME772485NANA1.650.73
(2R)-2-[[(2S)-2-AMMONIOPROPANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPIONATEME772008NANA1.051.32
2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL ESTERME772716NANA2.280.08
2-(4-BUTOXYPHENYL)-N-HYDROXYACETAMIDEME772569NANA2.270.09
(9Z,11E,13E)-OCTADECA-9,11,13-TRIENOIC ACID METHYL ESTERME772461NANA1.211.16
2-BUTYL-3-METHYL-PYRAZINEME773287NANA1.740.63
1-(4-ETHYLPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACIDME772151NANA0.981.39
1-(3-AMINOPIPERIDINO)ETHANONEME772371NANA1.311.06
(3S,5Z)-5-[(2Z)-2-[(7AR)-7A-METHYL-1-(6-METHYL-6-OXIDANYL-HEPTAN-2-YL)-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXANE-1,3-DIOLME772249NANA0.401.97
1-PHENYL-6,7-DIHYDRO-5H-INDAZOL-4-ONEME772698NANA1.920.45
(1R,2R,4AR,8AR)-1-[2-(3-FURYL)ETHYL]-1,4A,5-TRIMETHYL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALENE-2-CARBOXYLIC ACIDME773343NANA0.951.41
(9Z,11E,13E,15Z)-OCTADECA-9,11,13,15-TETRAENOIC ACID METHYL ESTERME772413NANA1.371.00
(4R,6S)-4,6-DIHYDROXY-3-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-6-METHYL-CYCLOHEX-2-EN-1-ONEME773384NANA1.420.96
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONEME772651NANA0.112.26
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACIDME772180NANA0.751.62
1,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATEME773461NANA1.410.96
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL DOCOSANOATEME773654NANA0.731.64
6-AMYL-4-HYDROXY-TETRAHYDROPYRAN-2-ONEME773632NANA0.401.96
2-(3-PYRIDYL)QUINUCLIDINEME773033NANA0.951.41
1-METHYLINDAZOLE-4-CARBALDEHYDEME772825NANA1.790.58
2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACIDME772237NANA1.910.46
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINEME773543NANA1.500.84
2,5,8,11-TETRAOXATRIDECAN-13-OLME773072NANA1.261.03
CAR(7:0)ME772895NANA0.541.82
ADRENOSTERONEME772802NANA1.820.55
CYCLOHEXYL(7H-PURIN-6-YL)AMINEME773671NANA1.830.53
(1-CYCLOBUTYL-4-PIPERIDYL)AMINEME772847NANA1.111.27
(2S,3S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-3-METHYLPENTANOIC ACIDME772822NANA1.850.52
(1AR,4R,4AR,7R,7AS,7BS)-1,1,4,7-TETRAMETHYL-2,3,4A,5,6,7,7A,7B-OCTAHYDRO-1AH-CYCLOPROP[E]AZULEN-4-OLME772034NANA2.230.14
[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATEME772251NANA1.700.67
(5S,9R)-5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENE-5-CARBOXYLIC ACIDME772980NANA2.250.12
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATEME772076NANA0.701.67
4-[2-AZANYL-1-(1-OXIDANYLCYCLOHEXYL)ETHYL]PHENOLME772054NANA2.140.22
2-(2-KETO-1,3-BENZOTHIAZOL-3-YL)-N-PHENYL-ACETAMIDEME771988NANA1.440.94
3-AMINO-3-(4-PYRIDYL)PROPIONIC ACIDME772281NANA1.320.79
2-[4-(3,6,7-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]ACETIC ACIDME773078NANA0.042.34
(1S,4AR,6AS,6BR,10R,11R,12AR)-1,10,11-TRIHYDROXY-2,2,6A,6B,12A-PENTAMETHYL-9,9-DIMETHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDME773110NANA1.630.74
9-OXO-11S,15S-DIHYDROXY-13E-PROSTAENOIC ACIDME773228NANA1.990.38
3-HYDROXY-L-PROLINEME772057NANA0.601.77
6,7,8,3^,4^-PENTAMETHOXYISOFLAVANQUINONEME773570NANA1.291.04
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773309NANA0.312.06
2-PHENYLACETIC ACID [(1^R,2R,3^Z,5^R,7^S,11^S,12^R,13^S,14^S)-1^,11^-DIACETOXY-2^-KETO-3^,6^,6^,14^-TETRAMETHYL-SPIRO[OXIRANE-2,10^-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13^-YL] ESTERME773540NANA1.480.88
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOLME772262NANA2.320.05
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACIDME771993NANA1.061.29
1-(2,6-DIMETHYLPHENYL)-2H-TETRAZOLE-5-THIONEME773146NANA0.921.45
BENZOIC ACID (9B-HYDROXY-3-KETO-6,9A-DIMETHYL-6-METHYLOL-1,5,5A,7,8,9-HEXAHYDROBENZ[E]ISOBENZOFURAN-5-YL) ESTERME772055NANA2.280.09
9-[3,4-DIHYDROXY-5-(METHOXYMETHYL)TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONEME773075NANA2.230.14
(1R,2R,4AS,8AS)-1-[(3R)-3-HYDROXY-3-METHYLPENT-4-EN-1-YL]-2,5,5,8A-TETRAMETHYLDECAHYDRONAPHTHALEN-2-OL LABD-14-ENE-8,13-DIOLME771977NANA0.022.36
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACIDME771942NANA1.620.76
CARNITINEME771936NANA1.331.04
7,8-DIHYDROXY-3,5,7-TRIMETHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONEME773159NANA1.760.58
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACIDME772320NANA1.590.77
(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL DIACETATEME772718NANA0.781.59
16A-HYDROXYDEHYDROISOANDROSTERONEME772741NANA0.521.85
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONEME772463NANA0.192.19
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINEME773462NANA0.470.77
(1AS,2R,6R,7R,7AR,7BR)-1A-ISOPROPENYL-7,7A-DIMETHYL-2,4,5,6,7,7B-HEXAHYDRONAPHTHO[1,2-B]OXIRENE-2,6-DIOLME773163NANA2.320.05
(2S)-2-[[(Z)-HEXADEC-9-ENOYL]AMINO]-3-PHENYL-PROPIONIC ACIDME772635NANA0.312.06
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONEME772871NANA0.411.95
1,7-DIOXACYCLOHEPTADECAN-8-ONEME772540NANA1.930.45
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOLME773086NANA1.440.93
3-(3-KETO-2-METHYL-2,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL)PROPIONIC ACIDME772835NANA1.410.93
(1R,2S,4S,5^S,6S,7S,8R,9S,12S,13S,16S,18S)-5^,7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-PIPERIDINE]-16-OLME773017NANA2.350.02
ANSERINEME771925NANA1.430.94
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONEME772374NANA0.551.83
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACIDME773024NANA0.172.20
(2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONEME772036NANA1.820.55
CICLOPIROXME772807NANA1.710.66
1-METHYL-3-[(2R)-1-METHYL-2-PYRROLIDINYL]PYRIDIN-1-IUMME773245NANA1.171.21
(1S,5R,13R,17S)-17-HYDROXY-10-METHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]OCTADECA-7(18),8,10-TRIEN-14-ONEME772077NANA2.190.18
2,6-DI-TERT-BUTYLCYCLOHEXA-2,5-DIENE-1,4-DIONEME773507NANA1.201.14
4-AZANIUMYL-4-METHYL-PENTANOATEME772229NANA2.070.29
2,6-DIMETHYLISONICOTINIC ACIDME772417NANA0.951.41
(8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-8,11-DIENOIC ACIDME773087NANA1.211.15
5-HYDROXYLYSINEME773045NANA0.431.94
4-HYDROXY LAURIC ACIDME773595NANA1.910.46
(3BETA)-3,23-DIHYDROXYOLEAN-12-EN-28-OIC ACIDME773456NANA0.891.49
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATEME771997NANA1.251.13
(2S)-2-AMINO-5-GUANIDINO-VALERIC ACID METHYL ESTERME773058NANA1.361.01
[3-HYDROXY-2-[(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOYL]OXYPROPYL] (6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOATEME773313NANA1.660.72
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANEME772300NANA0.820.76
4-(3-CHLORO-4-FLUORO-ANILINO)-6-(3-MORPHOLINOPROPOXY)QUINAZOLIN-7-OLME773273NANA2.170.21
ALA PROME772951NANA0.671.70
1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDEME772988NANA0.212.13
(5,7-DIMETHYL-4H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINEME772023NANA1.111.27
3-{3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-2-YL}PROPANOIC ACIDME772182NANA2.110.26
(1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-TRIMETHYL-3-OXIDANYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONEME772848NANA1.990.37
(2E,10E)-11-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-UNDECA-2,10-DIEN-1-ONEME772103NANA1.910.47
2-HEXYLGLUTARIC ACIDME773392NANA1.920.45
7ALPHA,24S-DIHYDROXY-4-CHOLESTEN-3-ONEME773354NANA0.911.47
2,2^,2^^,2^^^-[ETHANE-1,2-DIYLBIS(OXY-2,1-PHENYLENENITRILO)]TETRAACETIC ACIDME772215NANA0.951.42
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6AR,6BS,8AS,12AS,14BR)-8A-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,5-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME772141NANA1.171.21
(4AS,7AS)-6-METHYL-1,2,3,4,4A,5,7,7A-OCTAHYDROPYRROLO[3,4-B]PYRIDINEME771992NANA1.221.10
BILIRUBINME771869NANA1.091.29
2R,5,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIEN-1-YL]-3,4-DIHYDRO-2H-CHROMEN-6-OLME772197NANA1.251.05
5ALPHA-TETRAHYDROCORTICOSTERONEME773516NANA0.881.50
CHOLIC ACIDME771864NANA0.751.63
3-METHYLADENINEME771886NANA0.441.94
3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLEME773049NANA0.821.33
2-AMINO-3-CYCLOHEXYL-PROPAN-1-OLME773498NANA1.031.33
7ALPHA,25-DIHYDROXYCHOLESTEROLME772074NANA0.911.46
[(6E,10Z)-10-(ACETYLOXYMETHYL)-6-FORMYL-3-METHYLIDENE-2-OXO-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-4-YL] 2-METHYLBUTANOATEME772007NANA0.192.18
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDEME773531NANA1.660.70
3-(1-HYDROXYHEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONEME773447NANA1.840.48
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACIDME772956NANA1.091.28
(2-AMINO-3,6-DIMETHYL-PHENYL)AMINEME772798NANA1.191.18
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACIDME772436NANA1.371.00
2-AMINO-3-[4-(CARBOXYMETHYL)PHENYL]PROPIONIC ACIDME772489NANA0.741.63
CER(D18:0/14:0)ME773577NANA1.420.95
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACIDME772878NANA1.091.11
5-(5-HYDROXY-3-METHYLOL-PENTYL)-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACIDME772912NANA1.790.58
1,6-DIOXACYCLOHEXADECANE-7,16-QUINONEME773108NANA1.880.45
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACIDME773084NANA1.091.28
3-KETOCHOLESTEROLME773222NANA2.030.34
(1R,2R,4AS,8AS)-2-[(2R)-2-HYDROXYBUTYL]-1,3-DIMETHYL-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALENE-1-CARBOXYLIC ACIDME772288NANA1.680.68
(6BR,10R,12AR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10,11-BIS(OXIDANYL)-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDME772528NANA2.030.35
1-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONEME772824NANA2.340.04
2-AMMONIO-3-(3,4-DIHYDROXYPHENYL)-2-METHYL-PROPIONATEME773166NANA1.271.09
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-1-OXIDOPYRIDIN-1-IUM-2-YL)METHYLSULFINYL]-1H-BENZIMIDAZOLEME773502NANA1.430.88
5-(TRIMETHYLAMMONIO)VALERATEME773155NANA1.480.90
(2E,4E,6S)-8-HYDROXY-4-METHYL-6-METHYLOL-OCTA-2,4-DIENOIC ACID [(2R)-6-KETO-2-[(E,1S,3R)-1,3,5-TRIMETHYLHEPT-5-ENYL]-2,3-DIHYDROPYRAN-3-YL] ESTERME773427NANA0.491.82
(2S,3S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLPENTANOIC ACIDME772989NANA1.950.43
2-BENZOFURAN-1,3-DIONEME773356NANA0.980.85
(1S,4AS,5R,6R)-6-HYDROXY-5-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A,6-TRIMETHYL-DECALIN-1-CARBOXYLIC ACIDME773221NANA1.091.28
7-OXO-CHOLESTEROLME773674NANA1.031.33
CARYOPHYLLENE OXIDEME773411NANA1.131.24
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOLME772321NANA1.440.91
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACIDME772102NANA1.800.57
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOLME772624NANA0.342.03
CER 18:1;2O/20:3ME773154NANA1.311.07
2-AMINO-1-(2,5-DIMETHOXYPHENYL)ETHAN-1-OLME773599NANA1.371.00
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPOXY]PHOSPHINIC ACIDME772940NANA0.042.33
4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OLME773504NANA1.051.32
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACIDME772613NANA0.811.57
[3-(2-PHENOXYETHOXY)PHENYL]AMINEME773168NANA1.311.07
2-[4-(2-HYDROXY-2-METHYLPROPYL)PHENYL]PROPANOIC ACIDME772861NANA2.030.35
5-(HYDROXYMETHYL)-4-(METHOXYMETHYL)-2-METHYLPYRIDIN-3-OLME772836NANA2.190.17
(2E)-3-(4-HYDROXYPHENYL)-N-(4-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}BUTYL)-N-(3-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}PROPYL)PROP-2-ENAMIDEME773455NANA1.141.24
(1R,3AR,5AR,5BR,7AR,9R,11AR,11BR,13AR,13BR)-1-ISOPROPENYL-3A,5A,5B,8,8,11A-HEXAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSEN-9-OLME772551NANA0.861.52
2-INDOL-1-YLACETAMIDEME773289NANA1.550.82
7-METHYL-7H-PURIN-6-AMINEME772276NANA1.291.08
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACIDME772493NANA0.062.31
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONEME772872NANA2.100.28
(1R,6R)-6-BENZYLCYCLOHEX-3-ENE-1-CARBOXYLIC ACIDME772820NANA0.651.72
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACIDME772903NANA1.950.43
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME772303NANA0.951.42
2-(2-ACETYL-3-HYDROXY-5-METHOXY-PHENYL)ACETIC ACIDME773593NANA1.640.73
2-(1-ADAMANTYL)ETHANEHYDROXAMIC ACIDME772402NANA0.331.98
(1S,4S,12S,13R,16R,17R)-17-(HYDROXYMETHYL)-12-METHYL-8-OXAPENTACYCLO[14.2.1.0(1,13).0(4,12).0(5,9)]NONADECA-5(9),6-DIEN-17-OLME772161NANA0.172.20
(1S)-TRICYCLO[7.3.1.02,7]TRIDEC-2(7)-EN-13-ONEME773211NANA1.231.14
ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTERME772723NANA1.630.74
10-(2-HEXYLCYCLOPROPYL)DECANOIC ACIDME772337NANA1.171.20
(3AS,7AS)-3A,4,5,6,7,7A-HEXAHYDROISOBENZOFURAN-1,3-QUINONEME773388NANA0.731.62
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACIDME773255NANA0.661.47
2-(4B,8,8,10A-TETRAMETHYL-2-METHYLENE-1,3,4,4A,5,6,7,8A,9,10-DECAHYDROPHENANTHREN-1-YL)ACETIC ACIDME772437NANA0.901.47
4-[2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]-1-HYDROXY-ETHYL]-2H-FURAN-5-ONEME772453NANA1.071.31
5-HYDROXYADAMANTAN-2-ONEME773569NANA1.470.91
(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACIDME772449NANA2.080.29
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACIDME772625NANA2.130.24
CER(D18:0/18:1)ME773374NANA1.480.89
ADENINEME771888NANA1.870.50
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACIDME773196NANA1.380.99
ACETIC ACID [(3S,8S,9R,10R,14R)-9,10,19-TRIHYDROXY-5-METHYL-12-METHYLENE-7-AZAHEPTACYCLO[9.6.2.01,8.05,17.07,16.09,14.014,18]NONADECAN-3-YL] ESTERME772984NANA1.281.07
2-AMINO-2-METHYL-GLUTARIC ACIDME772726NANA0.701.63
(1S,8R)-5,9,9-TRIMETHYL-2-METHYLENE-BICYCLO[6.2.0]DEC-4-ENEME772347NANA1.191.18
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONEME772112NANA2.290.09
7ALPHA,12ALPHA-DIHYDROXYCHOLEST-4-EN-3-ONEME773589NANA0.991.38
5-METHYLPYRAZINIC ACID METHYL ESTERME772123NANA1.480.82
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-DIMETHYLHEX-4-ENYL]-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OLME772100NANA0.711.67
1-BENZHYDRYL-3,3-DIFLUORO-AZETIDINEME772292NANA1.231.14
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,5R)-5-HYDROXY-6-METHYLHEPTAN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOLME772058NANA0.851.51
(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONEME773526NANA1.590.75
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773512NANA0.711.67
3-(2,3-DIMETHYL-2-{[(2-OXO-2H-CHROMEN-7-YL)OXY]METHYL}-6-(PROPAN-2-YLIDENE)CYCLOHEXYL)PROPANOIC ACIDME773176NANA1.750.56
ACETIC ACID [(2S,3S)-4-KETO-2-(4-METHOXYPHENYL)-5-[2-(METHYLAMINO)ETHYL]-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-3-YL] ESTERME773036NANA2.290.08
(3S,5R,8S,9S,10S,13S,14S,17R)-17-GLYCOLOYL-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONEME772838NANA1.291.09
7ALPHA,24S-DIHYDROXYCHOLESTEROLME773071NANA0.212.16
7-[(2E,5E)-7-HYDROXY-3,7-DIMETHYL-OCTA-2,5-DIENOXY]COUMARINME773707NANA1.600.71
(3S,4R,5R)-1,3,5,6-TETRAHYDROXY-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONEME772675NANA0.431.95
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-4-ONEME772619NANA1.860.51
2-(7H-PURIN-6-YLAMINO)ACETIC ACIDME772740NANA1.261.12
(1S,2R,7R,9R,11R,12S)-1,5-DIMETHYL-2-METHYLOL-SPIRO[8-OXATRICYCLO[7.2.1.02,7]DODEC-5-ENE-12,2^-OXIRANE]-11-OLME773081NANA1.400.97
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONEME772060NANA2.210.16
17-OCTADECYNOIC ACIDME772185NANA1.371.01
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACIDME772780NANA1.171.18
8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLIC ACID METHYL ESTERME773382NANA1.161.18
2-(2-KETOPYRROLIDINO)ACETIC ACIDME772395NANA1.170.96
6-PHENYLTHIOMORPHOLIN-3-ONEME773530NANA0.821.55
CAFFEINEME772797NANA1.371.01
CHALEPENSINME772227NANA2.040.32
CER(D18:1/16:0)ME773026NANA1.310.96
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME772823NANA1.121.25
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREAME773675NANA0.212.16
2-(1-BENZYL-5-METHOXY-2-METHYL-INDOL-3-YL)ETHYLAMINEME772784NANA1.241.05
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OLME772428NANA1.211.17
1-METHYLGUANOSINEME772882NANA0.611.76
{2-[HYDROXY(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHOXY]ETHYL}TRIMETHYLAZANIUMME773129NANA0.052.32
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773278NANA0.951.42
7-[(1S,2S)-2-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-5-OXOCYCLOPENT-3-EN-1-YL]HEPTANOIC ACIDME772052NANA0.391.99
15-(4-HYDROXY-1,5-DIMETHYL-HEX-5-ENYL)-7,7,12,16-TETRAMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECAN-6-OLME772535NANA1.221.16
3-METHYL-1-(4-PIPERIDYL)PIPERIDINEME773250NANA0.871.32
{2-[4-(2-BUTYL-1-BENZOFURAN-3-CARBONYL)-2,6-DIIODOPHENOXY]ETHYL}(ETHYL)AMINEME773616NANA1.920.45
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOLME773345NANA2.120.23
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OLME772896NANA0.162.22
ALPHA-TOCOPHEROLME773234NANA0.352.01
(2-METHYLOLNORBORNAN-2-YL)METHANOLME773514NANA1.191.18
3-[18-(2-CARBOXYETHYL)-3,7,12,17-TETRAMETHYL-8,13-DIVINYL-22,23-DIHYDROPORPHIN-2-YL]PROPIONIC ACIDME773700NANA1.760.61
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-4-METHYL-VALERIC ACIDME773559NANA1.950.42
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773638NANA0.771.61
5-(2,5-DIHYDROXYHEXYL)TETRAHYDROFURAN-2-ONEME772834NANA0.811.56
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATEME773710NANA0.352.00
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACIDME773476NANA1.191.18
17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONEME772674NANA0.941.36
2-(2-THIENYL)-1H-PHENANTHR[9,10-D]IMIDAZOLEME772682NANA1.031.34
CURANME773341NANA1.590.78
2-[1-[(3-OXO-2-AZASPIRO[4.5]DECAN-2-YL)METHYL]CYCLOHEXYL]ACETIC ACIDME772942NANA0.102.27
2-ADAMANTYL-(4-BROMOPHENYL)AMINEME772513NANA0.911.47
BUFOTENINME773612NANA1.630.73
2-AMINO-4-TERT-BUTYL-PHENOLME772783NANA0.521.82
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONEME772435NANA2.020.36
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATEME772364NANA0.302.07
(2S)-1-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATEME773457NANA1.910.46
(3S,5R,8S)-2-(BENZOYLOXYMETHYL)-8-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-9,10-DIOXATETRACYCLO[4.3.1.02,5.03,8]DECANE-6-SULFONIC ACIDME772355NANA1.271.10
3-AMINO-N-(3-AMINOPHENYL)BENZAMIDEME773429NANA1.031.32
(13Z)-OCTADEC-13-ENOIC ACIDME772043NANA1.440.93
(3S,4R)-3-(CARBOXYMETHYL)-4-(PROP-1-EN-2-YL)-L-PROLINEME772908NANA1.710.59
4-HYDROXY-5-[2-[(E)-3-HYDROXYPROP-1-ENYL]-4-METHYL-PHENYL]-3-METHYL-HEXAN-2-ONEME772216NANA0.631.74
(9Z,12E)-15,16-DIHYDROXYOCTADECA-9,12-DIENOIC ACIDME772492NANA2.080.29
6-PROPYLOXAN-2-ONEME773217NANA1.450.73
(3BETA)-STIGMAST-5-EN-3-YL BETA-D-GLUCOPYRANOSIDEME773408NANA0.791.58
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANALME772158NANA1.301.08
(2E,4E,14E)-15-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-PENTADECA-2,4,14-TRIENAMIDEME772170NANA1.890.46
(2R)-2-[(2R,5S)-5-[(2S)-2-HYDROXYBUTYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACIDME773261NANA1.321.05
3-INDOLEPROPIONIC ACIDME771893NANA1.560.82
7,8-DIMETHOXY-1,3-DIHYDRO-3-BENZAZEPIN-2-ONEME773169NANA1.390.98
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME773277NANA0.381.99
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACIDME773021NANA1.870.51
3-METHYL-4-PHENYLBUTAN-2-ONEME773669NANA0.222.16
(3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-HYDROXY-5,7,9,11-TETRAMETHYL-13-VINYL-2-OXA-18-AZAHEXACYCLO[19.2.2.13,10.116,19.04,9.014,27]HEPTACOSA-1(24),11,21(25),22-TETRAENE-15,17-QUINONEME773423NANA1.291.08
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-12-HYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-1,5-DIMETHYL-HEX-4-ENOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME772273NANA0.052.32
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATEME773558NANA1.311.06
1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOLME772265NANA2.360.02
(9Z,12Z)-15-HYDROXYOCTADECA-9,12-DIENOIC ACIDME772575NANA2.060.31
(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOIC ACID METHYL ESTERME772626NANA0.951.42
3-ACETYLOXY-2-AZANIUMYL-PROPANOATEME771964NANA1.580.80
(3AR,5S,7S,8R,8AS,9AR)-7,8-DIHYDROXY-5,8A-DIMETHYL-1-METHYLENE-4,5,5A,6,7,8,9,9A-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-2-ONEME773704NANA1.960.41
6,7-DIHYDRO-5H-ISOQUINOLIN-8-ONEME773625NANA0.022.35
(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-HYDROXY-2,5,6,10,10,14,21-HEPTAMETHYL-23-OXAHEXACYCLO[19.2.1.02,19.05,18.06,15.09,14]TETRACOS-17-EN-22-ONEME772285NANA0.691.69
2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOLME772729NANA0.132.24
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATEME772826NANA0.252.12
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILEME772969NANA0.701.67
(1R,3AS,5AR,5BR,11AR,13AR)-7-HYDROXY-1-ISOPROPENYL-9-KETO-5A,5B,8,8,11A-PENTAMETHYL-2,3,4,5,6,7,7A,10,11,11B,12,13,13A,13B-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACIDME772200NANA1.890.48
CONESSINEME772254NANA2.040.32
3-METHYL-HEXANEDIOIC ACIDME771954NANA0.831.52
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACIDME772529NANA1.121.24
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLEME772070NANA1.660.69
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONEME773645NANA1.690.67
2-AMINO-3-(5-METHOXY-1H-INDOL-3-YL)PROPIONIC ACIDME772472NANA0.921.45
5-ACETAMIDO-4-KETO-HEXANOIC ACIDME772746NANA1.371.00
(2E,4E)-12-HYDROXY-3,5,7-TRIMETHYL-13-METHYLOL-TETRADECA-2,4-DIENEDIOIC ACIDME772722NANA1.230.99
(5E)-HEPTADECA-5,16-DIENE-1,2,4-TRIOLME772393NANA1.011.36
(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL ESTERME773100NANA1.860.49
(1S,4AR,5S)-5-(5-ACETOXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACIDME773091NANA0.711.64
ATORVASTATINME773006NANA1.281.09
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACILME773509NANA1.091.27
1,4-DIHYDROXY-1,4-DIMETHYL-7-(PROPAN-2-YLIDENE)-DECAHYDROAZULEN-6-ONEME772843NANA1.291.06
3-OXOOCTADECANOIC ACIDME773041NANA1.840.53
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONEME772751NANA0.790.41
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACIDME772563NANA2.100.27
4,6-CHOLESTADIENONEME772990NANA1.780.59
2-(2-CHLOROPHENYL)-2-(2-KETO-4,6,7,7A-TETRAHYDROTHIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTERME772384NANA0.451.93
2-[(2R,4AR,8R,8AR)-8-HYDROXY-4A,8-DIMETHYL-DECALIN-2-YL]ACRYLIC ACIDME772225NANA1.010.94
2-(3-KETO-1,4-BENZOXAZIN-4-YL)ACETIC ACIDME773463NANA1.570.81
5-[[1-(2-AMINOCARBONYLPYRROLIDIN-1-YL)-3-(1H-IMIDAZOL-5-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]AMINO]-4-AZANYL-5-OXIDANYLIDENE-PENTANOIC ACIDME772095NANA0.691.69
ADAMANTAN-2-ONEME773293NANA1.031.33
[2-(BUTANOYLOXY)ETHYL]TRIMETHYLAZANIUMME773681NANA0.811.56
3-HYDROXYPYRIDINEME772258NANA1.410.92
5-(2-METHYLPROPYL)-5-(PROP-2-EN-1-YL)-1,3-DIAZINANE-2,4,6-TRIONEME772890NANA0.541.84
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONEME773702NANA1.600.77
1,2-DIMETHYL-4,5-DINITRO-BENZENEME773271NANA0.401.97
2-AMINO-2-CYCLOPENTYL-ACETIC ACIDME772972NANA2.350.02
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6AR,6BS,8AS,14BR)-4-CARBOXY-8A-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-DIHYDROXY-6-METHYL-5-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYOXAN-2-YL]OXY-4,5-DIHYDROXYOXAN-2-YL]OXYCARBONYL-2-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACIDME772785NANA1.740.63
5.BETA.-ANDROST-1-EN-17.BETA.-OL-3-ONE GLUCURONIDEME772271NANA1.191.19
2,3-DIAMINOPROPANOIC ACIDME772671NANA1.580.78
(8Z,14Z)-EICOSA-8,14-DIENOIC ACIDME772164NANA1.740.57
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONEME772735NANA1.261.08
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACIDME772809NANA1.141.24
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACIDME773635NANA0.751.62
2-[2,6-DIHYDROXY-4-METHYL-3-(1-METHYLOLVINYL)-4-VINYL-CYCLOHEXYL]ACRYLIC ACID METHYL ESTERME773698NANA0.292.09
ALPHA-D-MANNOPYRANOSYL-(1->2)-D-MANNOPYRANOSEME772289NANA0.431.95
(6Z,9Z,12Z,15Z)-OCTADECA-6,9,12,15-TETRAENOIC ACID METHYL ESTERME773137NANA0.911.46
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONEME772505NANA1.520.85
3-(4-AMINO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONEME773230NANA1.940.43
1-(2,3,8,8-TETRAMETHYL-1,3,4,5,6,7-HEXAHYDRONAPHTHALEN-2-YL)ETHANONEME772218NANA1.560.81
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACIDME773627NANA1.101.24
3-[(E)-3,4-DIHYDROXY-3,5-DIMETHYL-HEPT-1-ENYL]-7,8-DIHYDROXY-7-METHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONEME773070NANA1.141.09
ANDROSTERONEME772724NANA2.330.04
3-[3-[(4-FLUOROPHENYL)SULFONYLAMINO]-1,2,3,4-TETRAHYDROCARBAZOL-9-YL]PROPIONIC ACIDME772482NANA2.170.21
4-AMINO-2-ISOPROPYL-5-METHYL-PHENOLME773513NANA1.630.72
5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECAN-5-OLME772517NANA0.032.35
3-ADENIN-9-YLPROPAN-1-OLME772063NANA1.830.54
(4-BENZOXY-5-BROMO-PYRIMIDIN-2-YL)-DIMETHYL-AMINEME772731NANA1.190.93
2-[(2E)-3-(3,4-DIMETHOXYPHENYL)PROP-2-ENAMIDO]BENZOIC ACIDME772618NANA0.332.05
APIINME772605NANA0.112.27
2-(3,5-DIMETHOXYPHENOXY)ETHANOLME772962NANA0.232.13
(1R,4AR,7S)-1,4A,7-TRIMETHYL-7-VINYL-3,4,4B,5,6,8,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACIDME772570NANA2.060.32
1-BENZYLIMIDAZOLE-2-CARBOXYLIC ACIDME772717NANA1.051.07
1H-INDOLE-6-CARBALDEHYDEME772917NANA1.660.69
5-[(3S,5R,10S,13R,14S,17R)-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]PYRAN-2-ONEME773481NANA0.531.85
9Z,11E,13E-OCTADECATRIENOIC ACIDME772131NANA1.810.55
[(1-BENZYL-1H-INDAZOL-3-YL)OXY]ACETIC ACIDME772085NANA0.881.37
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOLME773079NANA0.721.65
AZELAIC ACIDME771863NANA1.580.72
(9Z,12Z)-16-METHOXY-15-OXIDANYL-OCTADECA-9,12-DIENOIC ACIDME772306NANA1.091.26
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONEME772576NANA0.352.02
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773016NANA1.251.12
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-HEXADEC-9-ENOATEME773093NANA1.580.79
2,5,7-TRIMETHYL-4-QUINOLONEME773519NANA2.240.13
7-METHYLXANTHINEME772677NANA1.071.30
4-(AMINOMETHYL)BENZOIC ACID ETHYL ESTERME772932NANA0.961.37
2-[4-(METHYLAMINO)PHENYL]ACETIC ACIDME773402NANA1.710.64
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONEME773134NANA2.030.33
7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTERME773716NANA2.050.31
2-METHYLOL-6-[(3,4,14-TRIHYDROXY-5,5,14-TRIMETHYL-9-METHYLENE-6-TETRACYCLO[11.2.1.01,10.04,8]HEXADECANYL)OXY]TETRAHYDROPYRAN-3,4,5-TRIOLME772010NANA1.081.28
5ALPHA-PREGNANE-3,20-DIONEME772996NANA1.770.60
3-METHYL-1-PHENYL-BUTAN-1-ONEME773242NANA1.191.18
5-DODECENOIC ACIDME773281NANA2.120.25
2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONEME772051NANA1.560.78
1-AMMONIOCYCLOBUTANECARBOXYLATEME772217NANA0.891.48
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773525NANA0.771.61
1-HEPTADECANOYL-2-(9Z-OCTADECENOYL)-SN-GLYCEROLME773171NANA1.390.99
2-PHENYL-2-(PHENYLTHIO)ACETOHYDRAZIDEME773139NANA1.760.61
4-AMINO-N-METHYL-N-PHENYL-BENZENESULFONAMIDEME772098NANA0.741.63
1-AMINO-3-(3-CHLORO-4-METHYL-PHENYL)THIOUREAME773123NANA0.821.55
5-METHYL-4-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL]BENZENE-1,3-DIOLME772423NANA1.161.18
2-METHYLACRYLIC ACID [(3S,4R,8R,9E)-6,14-DIKETO-10-METHYL-5-METHYLENE-7,13-DIOXATRICYCLO[10.2.1.04,8]PENTADECA-1(15),9-DIEN-3-YL] ESTERME772409NANA0.731.65
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONEME772971NANA1.920.45
4-[(2R,3R)-3-METHYL-5-[(E)-PROP-1-ENYL]COUMARAN-2-YL]PHENOLME773237NANA2.340.03
(2S,3R)-3-HYDROXY-2-(METHYLAMINO)BUTYRIC ACIDME772090NANA1.201.18
(2E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,8-DIEN-1-ONEME772686NANA1.900.47
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACIDME772946NANA1.790.57
4-ACETAMIDO-5-[2-(4-HYDROXYPHENYL)ETHYLAMINO]-5-KETO-VALERIC ACIDME772732NANA1.510.87
4-[2-[[(1R,2S)-2-HYDROXY-2-(4-HYDROXYPHENYL)-1-METHYL-ETHYL]AMINO]ETHYL]PHENOLME772348NANA2.070.30
2-(2-METHYLIMIDAZOL-1-YL)PROPAN-1-OLME773561NANA0.901.47
1,4A,7-TRIMETHYL-7-VINYL-3,4,6,8,8A,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACIDME772841NANA1.720.65
2-[(1-BENZYL-1H-INDAZOL-3-YL)METHOXY]-2-METHYLPROPANOIC ACIDME772561NANA0.931.32
(4Z)-2-METHYL-4-[(E)-2,4,8,10-TETRAMETHYL-6-METHYLOL-DODEC-2-ENYLIDENE]GLUTARIC ACIDME773407NANA1.081.30
4-BUTOXYCARBONYLBENZOIC ACIDME773489NANA0.870.62
2-(4-PYRIDYL)ETHANOLME772178NANA0.520.57
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONEME772291NANA0.421.96
2-(3-CARBOXYPROPANOYLAMINO)-4-(METHYLTHIO)BUTYRIC ACIDME772140NANA1.261.11
ALLOXYDIMME773386NANA1.880.49
1-ACETYLISONIPECOTIC ACIDME772936NANA1.341.02
(4S)-2BETA,3BETA-DIHYDROXYOLEAN-12-ENE-23,28-DIOIC ACIDME773272NANA1.261.02
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACIDME772959NANA0.012.37
(6E,10Z,14E)-2-KETO-6,14-DIMETHYL-3-METHYLENE-3A,4,5,8,9,12,13,15A-OCTAHYDROCYCLOTETRADECA[B]FURAN-10-CARBOXYLIC ACIDME773548NANA1.690.68
6-(1,2-DIHYDROXY-2-METHYL-PROPYL)-9,10-DIHYDROXY-1,2,8,14,18,18-HEXAMETHYL-5-OXAPENTACYCLO[11.8.0.02,10.04,9.014,19]HENEICOSAN-17-ONEME773609NANA1.420.96
4-PHENOXYBUTYLAMINEME773008NANA1.550.82
(2Z)-4-KETO-3-METHOXY-5-METHYL-HEXA-2,5-DIENOIC ACIDME773608NANA0.971.37
1-CYCLOPROPYL-6-FLUORO-BENZOTRIAZOLEME773114NANA0.811.56
1-(P-TOLYL)BUTAN-1-ONEME772105NANA0.611.76
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACIDME772983NANA0.152.23
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773213NANA0.222.15
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACIDME771905NANA1.121.25
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [2-HYDROXY-3-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PROPYL] ESTERME773352NANA1.480.90
1-BENZYL-4-BROMO-3,6-DIHYDRO-2H-PYRIDINEME772688NANA1.031.22
2-PHENOXYPROPIONIC ACID ETHYL ESTERME772354NANA0.351.95
(2R)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z)-OCTADEC-9-ENOATEME773536NANA1.351.03
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONEME772927NANA1.770.60
(3-CARBOXYPROPYL)TRIMETHYLAZANIUMME773306NANA0.641.73
2-(1-ISOPROPYLINDOL-3-YL)ETHYLAMINEME772019NANA1.071.29
2-[(4-CHLOROBENZOYL)AMINO]-3-(1H-INDOL-3-YL)PROPIONIC ACIDME773486NANA1.251.12
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OLME773180NANA1.670.65
2-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-CHROMEN-4-ONEME772553NANA0.082.30
BUCHARAINEME773449NANA1.890.49
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (11Z)-ICOS-11-ENOATEME773105NANA0.821.56
4-KETO-4-[3-METHYL-5-(5,6,7-TRIHYDROXY-1,2,4A,5-TETRAMETHYL-DECALIN-1-YL)PENTOXY]BUTYRIC ACIDME772167NANA0.491.88
9-METHOXY-2,2-DIMETHYL-6H-PYRANO[3,2-C]QUINOLIN-5-ONEME773292NANA1.371.01
(1R,4AR,5S)-5-[(E)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBALDEHYDEME772213NANA1.700.67
3-HYDROXYQUINUCLIDINE-3-CARBONITRILEME772045NANA1.590.77
APIGENINME771911NANA0.162.21
2-[(2-AMMONIOACETYL)AMINO]HEXANOATEME773010NANA0.981.39
(2S)-1-HYDROXY-3-(PENTADECANOYLOXY)PROPAN-2-YL (9Z)-OCTADEC-9-ENOATEME773235NANA1.061.32
ARGININEME771930NANA1.620.75
(2S,3R,4S,5S,6R)-2-(3-HYDROXY-5-METHYL-PHENOXY)-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME773047NANA2.270.10
4-AMINOBUTYRIC ACID ETHYL ESTERME773368NANA1.001.22
3-METHYL-7-PROPYL-XANTHINEME773372NANA1.560.80
2-[(1S,2S,4AR,8AS)-1-HYDROXY-4A-METHYL-8-METHYLENE-DECALIN-2-YL]ACRYLIC ACIDME773496NANA0.861.49
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACIDME771892NANA0.372.01
3-(PYRROLIDIN-2-YL)PYRIDINEME772572NANA2.360.02
16-A-HYDROXYPREGNENOLONEME773054NANA0.531.85
1-ACETYLPIPECOLINIC ACIDME772376NANA1.261.11
5-OXO-D-PROLINEME771929NANA1.600.77
(2R)-2-AZANIUMYL-2-CYCLOHEXYLACETATEME772929NANA0.521.83
4-(ACETYLOXY)-3,5-DIMETHOXYBENZOIC ACIDME773598NANA0.821.55
7-[2,6-DIMETHYL-8-(2-METHYL-1-OXOBUTOXY)-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACIDME772733NANA0.781.60
(3E,6E,8E,12E)-11-HYDROXY-4,8,10,12-TETRAMETHYL-TETRADECA-3,6,8,12-TETRAENOIC ACIDME773527NANA2.360.01
13Z-DOCOSENAMIDEME772845NANA1.550.82
1-[8-[6-[(3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-7-HYDROXY-1-(4-HYDROXYBENZYL)-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]ETHANONEME772144NANA1.620.76
CLOXIQUINEME773175NANA2.370.01
6-HYDROXY-6-(3-HYDROXY-2,3-DIMETHYL-CYCLOPENTYL)-2-METHYL-ENANTHIC ACIDME773521NANA2.230.12
6-HYDROXY-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-HYDROXY-3-KETO-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-3,7,12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15,17-NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-EN-1-ONEME771922NANA0.282.10
(4R,7S,7AR,12BS)-3-METHYL-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOLME772073NANA1.331.04
5-(4-{2-[5-(1-HYDROXYETHYL)PYRIDIN-2-YL]ETHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONEME772661NANA0.380.75
2-[(1E,5E,9E)-8,11-DIHYDROXY-1,5,9-TRIMETHYL-UNDECA-1,5,9-TRIENYL]-5-METHYL-2,3-DIHYDROPYRAN-6-ONEME772016NANA1.270.92
3-METHYL-5-PHENYL-PENTAN-1-OLME773444NANA0.352.03
4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZALDEHYDEME773428NANA1.121.25
2-AMINOHEPTANEDIOIC ACIDME772420NANA1.031.35
2-DEC-9-ENYLGLUTARIC ACIDME772072NANA1.640.67
2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID METHYL ESTERME773590NANA0.951.42
(3S)-5-[(1S,8AR)-4-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACIDME772399NANA1.720.65
1-{[2-(4-ETHOXYPHENYL)-2-METHYLPROPOXY]METHYL}-3-PHENOXYBENZENEME773680NANA1.261.07
(4AR,5R,6R)-6-HYDROXY-3-ISOPROPENYL-4A,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-ONEME773378NANA1.940.43
3ALPHA-HYDROXY-2ALPHA-METHYL-5ALPHA-ANDROSTAN-17-ONEME772191NANA2.310.06
2-AMINO-5-METHYL-HEXANOIC ACIDME772205NANA1.630.62
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLBUTANOIC ACIDME772557NANA2.050.32
(12E,14Z)-11-OXIDANYLICOSA-12,14-DIENOIC ACIDME772279NANA1.390.98
4-METHYLBENZAMIDEME772854NANA2.160.18
8-OXO-NONANOIC ACIDME772459NANA0.192.18
4-(2-KETO-2-PHENYL-ACETYL)BENZOIC ACIDME773390NANA1.100.84
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773623NANA1.211.16
(2R,3S,4R,5R)-2-ADENIN-9-YL-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-3-OLME772712NANA1.830.54
3-(2-PYRIDYL)PROPAN-1-OLME773214NANA0.811.51
CHOLESTENONEME773416NANA1.790.58
(4S,4AR,7AS,9AR)-4,6,6-TRIMETHYL-3-OXO-1,3,4,5,6,7,7A,9A-OCTAHYDROPENTALENO[1,6A-C]PYRAN-9-CARBOXYLIC ACIDME772555NANA0.491.88
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME772900NANA2.080.30
2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILEME772267NANA2.100.27
(2E,4E)-6,7-DIHYDROXYOCTA-2,4-DIENOIC ACID [(5R,9AS,9BS)-9B-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-3,5,5A,7,8,9-HEXAHYDROBENZ[E]ISOBENZOFURAN-5-YL] ESTERME773120NANA0.681.69
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANEME772982NANA1.301.07
(1S,2R,4AS,6AS,6BR,10S,12AR)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACIDME772931NANA1.111.26
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATEME773102NANA1.600.77
2-(4-CUMYLPHENOXY)ACETOHYDRAZIDEME773156NANA0.202.17
10-KETO-10-METHOXY-CAPRIC ACIDME773437NANA2.070.29
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATEME772117NANA2.140.23
ACETIC ACID [(2S,4S)-2,4-DIHYDROXYHEPTADEC-16-ENYL] ESTERME772591NANA0.751.63
ACETIC ACID [(1R,2S,5S,6R,9S,10S,13S)-2,6-DIHYDROXY-5,9-DIMETHYL-14-METHYLENE-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANYL]METHYL ESTERME772209NANA1.081.30
4-HYDROXY-2-METHOXY-6-METHYL-BENZOIC ACID [6-HYDROXY-8-KETO-7-METHYL-3-[(E)-PROP-1-ENYL]-5,6-DIHYDRO-1H-ISOCHROMEN-7-YL] ESTERME773325NANA1.301.04
2,5,7,8-TETRAMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OLME772799NANA1.500.88
(2S)-2-AMINO-4-(BUTYLSULFONIMIDOYL)BUTANOIC ACIDME773335NANA1.201.10
2,3-DIHYDROXYPROPYL (5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOATEME772147NANA0.961.42
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATEME773553NANA1.221.16
(2E,4E)-N-(2-METHYLPROPYL)OCTADECA-2,4-DIENAMIDEME772739NANA1.640.67
3-(2,5-DIMETHYLPYRROL-1-YL)-4-HYDROXY-BENZOIC ACIDME773600NANA1.201.17
COPROCHOLIC ACIDME772120NANA1.251.13
(1S,5S)-6,8,9-TRIMETHYL-4-[(E)-PROP-1-ENYL]-3-OXABICYCLO[3.3.1]NON-6-ENEME773349NANA1.710.65
ACETIC ACID [2-KETO-2-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-TRIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL] ESTERME772637NANA0.272.10
1-METHYL-3-(2-METHYLPROPYL)-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONEME773113NANA1.331.04
(3BETA)-HYDROXYCHOLEST-5-EN-26-OIC ACIDME772961NANA0.491.87
(4E,6Z,8R,10Z)-8-HYDROXYHEXADECA-4,6,10-TRIENOIC ACIDME772439NANA0.851.52
[4-(AMINOMETHYL)PHENYL]METHANOLME772947NANA1.241.06
1-(3-MERCAPTOPROPANOYL)-6-METHYL-PIPECOLINIC ACIDME773581NANA1.950.42
4-AMINOHEXANOIC ACIDME773522NANA0.971.29
(25R)-SPIROST-5-EN-3BETA-YL ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[ALPHA-L-MANNOPYRANOSYL-(1->4)]-BETA-D-GLUCOPYRANOSIDEME772910NANA2.060.32
1-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENYL]-3-PYRROLINE-2,5-QUINONEME773240NANA0.881.50
1-(METHYLAMINO)-3-[2-(TRIFLUOROMETHYL)PHENOXY]PROPAN-2-OLME772086NANA2.190.18
24,25-DIHYDROXYVITAMIN D3ME773198NANA1.660.71
(4R)-4-[(E)-4-(5-KETO-4-METHYL-TETRAHYDROFURAN-2-YL)-3-METHYL-BUT-2-ENYL]-3-METHYLENE-TETRAHYDROFURAN-2-ONEME773326NANA0.481.90
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATEME773112NANA1.620.75
CER 18:1;3O/16:0;(2OH)ME773351NANA1.351.02
1-(2-HYDROXYETHYL)-3-METHYL-6,7-DIHYDRO-5H-INDAZOL-4-ONEME772610NANA1.191.19
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACIDME772081NANA1.450.93
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACIDME773596NANA1.880.47
(4S)-4-AMINO-5-HYDROXY-VALERIC ACIDME772414NANA0.951.40
1A,1B-DIHOMO-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOIC ACIDME773055NANA0.881.50
CIS-VACCENIC ACIDME772887NANA1.560.81
(4R)-2-OXO-1,3-THIAZOLIDINE-4-CARBOXYLIC ACIDME772064NANA1.520.86
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONEME772121NANA1.670.69
1-(4-ACETYLPHENYL)-3-PHENYL-THIOUREAME773094NANA2.150.15
3-HYDROXY-2,3-DIHYDRO-1H-PYRROLO[2,1-B]QUINAZOLIN-9-ONEME773541NANA1.361.01
5-HEXYLOXOLAN-2-ONEME773274NANA1.550.82
ACETIC ACID [(1R,2S,5E,9E,12S)-12-ISOPROPYL-1,5,9-TRIMETHYL-15-OXABICYCLO[10.2.1]PENTADECA-5,9-DIEN-2-YL] ESTERME772304NANA1.360.99
(2S,3R,4S,5S,6R)-2-[[(1S,4AR,7AS)-7-METHYLOL-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-1-YL]OXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME772189NANA1.141.00
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773262NANA1.121.25
2-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTERME773126NANA0.062.32
(4AR,5S)-9-HYDROXY-3,4A,5-TRIMETHYL-4,5,6,7,8,8A,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONEME773210NANA2.100.26
1-(2,5-DIMETHOXYPHENYL)-3-PROPYL-THIOUREAME773164NANA2.090.28
(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONEME773241NANA1.141.23
CAR(10:0)ME772521NANA0.082.29
8-ACETYL-6,7-DIMETHOXY-COUMARINME772596NANA0.012.36
(4Z,7Z,10Z,13Z,16Z)-N-(2-HYDROXYETHYL)DOCOSA-4,7,10,13,16-PENTAENAMIDEME773295NANA2.240.13
15-KETO-PGE1ME773618NANA1.520.86
(4-CHLORO-5,6-DIMETHYL-PYRIMIDIN-2-YL)AMINEME772787NANA1.510.87
(2S)-2-(P-TOLYL)CHROMAN-4-ONEME773246NANA1.490.88
2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOLME772949NANA0.342.00
(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDME773717NANA0.242.13
2-[(2S)-5,5-DIMETHYLMORPHOLIN-2-YL]ACETIC ACIDME772812NANA1.211.10
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACIDME773124NANA0.761.52
ACETIC ACID [5-(7-KETO-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTYL] ESTERME772519NANA1.361.02
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONEME773399NANA2.250.10
(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTERME772533NANA1.890.48
6-HYDROXYTETRALIN-1-ONEME773205NANA1.311.05
(2R)-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-METHYL-VALERIC ACIDME772966NANA1.400.97
3ALPHA-HYDROXY-7,12-DIOXO-5BETA-CHOLAN-24-OIC ACIDME772523NANA0.222.15
4-METHYL-1H-BENZIMIDAZOLEME772715NANA1.091.28
ALFAXALONEME772173NANA1.440.93
9Z,12E-TETRADECADIEN-1-OLME772333NANA1.980.39
3ALPHA-3-HYDROXYTIRUCALLA-7,24-DIEN-21-OIC ACIDME772099NANA1.361.01
(2S)-3-HYDROXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATEME773395NANA0.362.02
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACIDME771890NANA1.181.19
(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-HYDROXY-3-KETO-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-ENANTHIC ACIDME772804NANA0.641.73
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDEME772530NANA1.051.32
(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-1-ACETYL-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACIDME772790NANA0.511.11
4,8-DIHYDROXY-6-METHOXY-3-METHYL-ISOCHROMAN-1-ONEME773373NANA2.320.06
2-(DIMETHYLAMINO)-7H-HYPOXANTHINEME772997NANA0.591.78
CIS-JASMONEME773651NANA2.250.09
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTERME772259NANA1.011.36
COUMAFURYLME773301NANA1.660.71
(6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-METHOXY-6,6,9-TRIMETHYL-6A,7,10,10A-TETRAHYDROBENZO[C]CHROMENEME773557NANA1.041.33
(25R)-CHOLEST-5-ENE-3BETA,7ALPHA,26-TRIOLME772795NANA0.501.87
(3AS,7AR)-3A,4,7,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONEME773339NANA1.390.98
6-METHYLOLPYRIDIN-3-OLME772584NANA1.470.90
10-UNDECYNOIC ACIDME773420NANA0.911.46
(4E)-1,7-BIS(4-HYDROXYPHENYL)HEPT-4-EN-3-ONEME773225NANA2.300.07
1-[1,6-DIMETHYL-4-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-EN-1-YL]ETHANONEME773487NANA2.250.12
8-BROMOCAPRYLIC ACID ETHYL ESTERME773574NANA1.081.09
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLEME772059NANA1.540.83
6-METHYLPYRIDIN-3-OLME772152NANA1.251.12
4-ACETOXY-8-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTEN-1-YL]CAPRYLIC ACIDME773497NANA0.941.44
(3R,3AR)-3-(3-FURYL)-3A,7-DIMETHYL-3,4,5,6-TETRAHYDROISOBENZOFURAN-1-ONEME773661NANA1.341.03
(2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME773560NANA1.570.80
(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENOIC ACIDME773329NANA0.242.12
1,4-NAPHTHOQUINONEME773208NANA1.460.90
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHAN-1-OLME772404NANA1.231.05
24-DAMMARENE-3BETA,12BETA-20S-TRIOLME773477NANA1.580.79
(4S)-4-HYDROXY-3,5,5-TRIMETHYL-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]CYCLOHEX-2-EN-1-ONEME772837NANA0.961.38
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACIDME772769NANA0.491.89
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATEME772198NANA0.941.43
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOLME773128NANA2.160.18
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDEME772543NANA0.541.84
ABSCISIC ACIDME772405NANA0.481.89
ACETIC ACID [(2E,6Z,10Z)-7,11-BIS(ACETOXYMETHYL)-3,15-DIMETHYL-HEXADECA-2,6,10,14-TETRAENYL] ESTERME773333NANA0.831.54
(2E)-DODEC-2-ENALME773554NANA1.091.28
1-(4-AZANYLPIPERIDIN-1-YL)ETHANONEME772592NANA1.341.04
(2R)-N-METHANESULFONYL-2-[4-(2-METHYLPROPYL)PHENYL]PROPANIMIDIC ACIDME773342NANA1.490.88
3-(CYCLOHEXYLAMINO)-5,5-DIMETHYL-CYCLOHEX-2-EN-1-ONEME773130NANA2.030.32
(9Z,12Z,14E)-16-KETOOCTADECA-9,12,14-TRIENOIC ACIDME773576NANA1.790.58
CHOLESTEROLME773265NANA1.650.72
BOC-HIS-OHME772033NANA0.691.68
2-METHYL-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINEME773605NANA0.891.31
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACIDME772920NANA1.111.26
1-[(2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-1-BENZOFURAN-7-YL)OXY]-N-METHYLMETHANIMIDIC ACIDME772964NANA0.072.31
COTININEME771961NANA1.510.86
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACIDME773290NANA1.620.75
CER(D18:1/20:0)ME773011NANA1.161.22
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACIDME772744NANA1.261.11
ACETIC ACID (5^,7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-TETRAHYDROPYRAN]-16-YL) ESTERME772509NANA1.151.15
6-[2-(3-HYDROXY-2,2,5A-TRIMETHYL-7-METHYLENE-4,5,6,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-6-YL)ETHYL]-2,2,5A,7-TETRAMETHYL-4,5,7,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-3,4,6-TRIOLME772280NANA1.890.48
2-MESITYLPROPAN-2-OLME772391NANA1.550.82
2-AMINO-3-METHYLBUTANOIC ACIDME771912NANA0.721.66
2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ETHANOLME773482NANA1.151.22
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURANME773712NANA1.211.16
(1S,2S,3E,7R,11E,13R)-2-HYDROXY-7-METHYL-6-OXABICYCLO[11.3.0]HEXADECA-3,11-DIEN-5-ONEME772148NANA1.061.30
2-(2-ACETAMIDOPHENOXY)ACETIC ACIDME772222NANA1.630.70
2,2-DIHYDROXYACETIC ACID [(1S,2R,5S)-2-ISOPROPYL-5-METHYL-CYCLOHEXYL] ESTERME773151NANA1.450.92
2-PROP-2-YNYLOCTANOIC ACIDME773192NANA0.741.63
1-(2-HYDROXYPHENYL)-2-PYRROLIDONEME772650NANA0.981.39
1-METHYLISONIPECOTIC ACIDME772277NANA1.530.84
CYCLIC ADP-RIBOSEME772075NANA0.481.89
5ALPHA-PREGN-2-EN-20-ONEME772673NANA1.371.01
(9Z,12Z)-8-HYDROXYOCTADECA-9,12-DIENOIC ACIDME772865NANA1.580.77
1,9S,11R,15S-TETRAHYDROXY-13E-PROSTAENEME772709NANA1.470.90
BUTYRIC ACID (1-METHYLINDOL-3-YL) ESTERME773314NANA1.141.22
CINNAMALDEHYDEME773334NANA1.410.92
4,6-DIHYDROXY-15-[5-(1-HYDROXY-1-METHYL-ETHYL)-2-METHYL-TETRAHYDROFURAN-2-YL]-7,12,16-TRIMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANE-7-CARBOXYLIC ACID (3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL) ESTERME773663NANA0.961.41
[2-(5-KETOPHENOTHIAZIN-10-YL)-1-METHYL-ETHYL]-DIMETHYL-AMINEME773443NANA1.440.93
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACIDME772146NANA1.400.97
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOLME773484NANA2.100.27
2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACIDME773634NANA2.220.16
3,4-DIMETHOXYPHENOLME773546NANA0.262.10
4-METHYL-1-PHENYL-PENTAN-3-ONEME773479NANA1.161.21
8-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]-7-HYDROXY-2-(4-HYDROXYPHENYL)-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CHROMONEME773550NANA0.062.31
3-PHENYL-3-(2-PYRIDYL)PROPIONALDEHYDEME772589NANA1.570.76
1-(4-PIPERIDYL)ETHANOLME772581NANA1.570.63
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACIDME772719NANA2.310.07
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACIDME772046NANA1.870.50
2-AMINO-2-METHYL-BUTYRIC ACIDME772236NANA0.511.85
4-DECYLPYRIDINEME773031NANA0.781.60
13-ETHYL-8-METHYL-8,15-DIAZAHEXACYCLO[14.2.1.01,9.02,7.010,15.012,17]NONADECA-2,4,6-TRIENE-14,18-DIOLME772108NANA0.761.61
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-TETRAHYDROXY-2,7-DIMETHYLSPIRO[9-OXATRICYCLO[6.3.1.01,5]DODECANE-6,3^-OXETANE]-2^,10-DIONEME772241NANA2.320.06
(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAENE-3,5,9-TRIOLME772647NANA2.310.06
(4-FLUOROTETRAHYDROPYRAN-4-YL)METHYLAMINEME772623NANA1.600.74
(3AR,4AS,7AS,8R,9AS)-4A,8-DIMETHYL-3-METHYLIDENEDECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONEME773182NANA1.331.03
4-ACETAMIDOBENZOIC ACIDME773480NANA1.870.50
(1S,2S,5S,8R,9S)-9-ISOPROPYL-2-METHYL-6-METHYLENE-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-8-OLME773495NANA1.221.15
(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OLME773332NANA1.940.44
BETA,BETA-DIMETHYL ACRYLIC ACIDME773694NANA0.921.38
1-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINEME773500NANA0.332.03
3-AZANIUMYL-3-PHENYLPROPANOATEME772862NANA0.811.56
2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDEME773591NANA1.610.76
(2E)-2-HEPTYLIDENECYCLOHEXANONEME773173NANA1.470.77
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACIDME772987NANA0.671.71
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONEME772018NANA0.302.08
CER 17:1;2O/16:0ME773348NANA1.540.83
1-(9Z-HEPTADECENOYL)-2-(9Z-OCTADECENOYL(13C))-SN-GLYCEROLME773620NANA1.271.10
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACIDME772565NANA0.671.69
BENZYL-METHYL-(4-PIPERIDYL)AMINEME772416NANA0.921.28
4-METHYL-2-PYRIDIN-4-YL-5-THIAZOLECARBOXYLIC ACIDME772928NANA0.042.34
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONEME773090NANA0.352.03
2-(2-NAPHTHYLAMINO)-N-[(E)-(4-NITROBENZYLIDENE)AMINO]ACETAMIDEME772496NANA0.212.11
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDEME772599NANA0.431.95
9-[(2R,3R,5S)-3-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-2-IMINO-3,9-DIHYDRO-2H-PURIN-6-OLME772649NANA2.050.31
6-[(E)-2,8-DIHYDROXY-5,7-DIMETHYL-NON-5-ENYL]-4-HYDROXY-3-METHYL-PYRAN-2-ONEME772773NANA0.961.41
(4R,4AS,7AR,12BS)-3-METHYL-1,2,4,5,6,7,7A,13-OCTAHYDRO-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-4A,7,9-TRIOLME771986NANA2.300.07
(2E,4E,14Z)-N-(2-METHYLPROPYL)ICOSA-2,4,14-TRIENAMIDEME772255NANA1.760.60
2-CHLORO-1-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONEME773174NANA0.681.65
(2-AMINOETHOXY)[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACIDME773532NANA0.941.43
11Z,14Z-EICOSADIENOIC ACIDME773003NANA1.430.94
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOLME773426NANA1.071.28
(1S,2R,4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID METHYL ESTERME773665NANA0.741.62
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,4S)-4-HYDROXY-4-(1-PROPYLCYCLOBUTYL)BUT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACIDME772667NANA1.650.72
(1-PROPYL-3-PIPERIDYL)AMINEME772181NANA2.090.27
4-(4-AMINOPHENYL)MORPHOLIN-3-ONEME772534NANA0.621.76
1-METHYL-9H-PYRIDO[3,4-B]INDOL-7-OLME772805NANA1.790.57
11BETA-PGE2ME773642NANA1.211.16
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONEME772558NANA1.080.59
(8Z,11Z,14Z)-EICOSA-8,11,14-TRIENOIC ACID ETHYL ESTERME772992NANA1.141.23
(3BETA,12BETA)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDEME773535NANA0.661.71
4-METHOXY-9,10-DIHYDROPHENANTHRENE-2,7-DIOLME772644NANA1.940.43
AMINOMETHYLBENZOIC ACIDME772714NANA1.410.91
5-(4-ACETOXY-3-HYDROXY-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACIDME773643NANA2.110.21
4-METHYLPIPERIDINE-2,6-QUINONEME773438NANA0.741.62
4-PYRIDOXIC ACIDME772307NANA1.830.54
(1S,7R)-INDOLIZIDINE-1,6,7,8-TETROLME772387NANA0.631.74
(2S)-2-ACETAMIDO-3-METHYL-BUTYRIC ACID [(5AS,9S,9AS)-3-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL] ESTERME772583NANA1.790.59
(2E,4E)-N-ISOBUTYL-2,4-DODECADIENAMIDEME772040NANA2.170.20
(2E,4E,10Z)-N-ISOBUTYLHEXADECA-2,4,10-TRIENAMIDEME772730NANA1.830.54
8-TRICYCLO[5.2.1.02,6]DECANYLAMINEME772124NANA1.131.24
5-B-CHOLESTANE-3A ,7A ,12A-TRIOLME772774NANA0.272.10
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACIDME773132NANA1.271.11
2,3-DIHYDROXYPROPYL (9Z)-OCTADEC-9-ENOATEME772801NANA1.530.85
1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONEME773358NANA1.051.32
1-HEPTADECANOYL-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOCHOLINEME773628NANA1.410.96
(25S)-3-OXOCHOLEST-7-EN-26-OIC ACIDME772828NANA0.231.17
6-HYDROXY-4,4,7A-TRIMETHYL-6,7-DIHYDRO-5H-BENZOFURAN-2-ONEME772981NANA1.700.67
(2S)-2-[[(2S)-2-AZANYL-3-(1H-INDOL-3-YL)PROPANOYL]AMINO]-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACIDME772441NANA0.821.56
(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID [(1R)-1-[[GLYCERYLOXY(HYDROXY)PHOSPHORYL]OXYMETHYL]-2-HEXADECANOYLOXY-ETHYL] ESTERME772302NANA1.211.17
ACEXAMIC ACIDME772933NANA0.841.39
4-HYDROXY-4-METHYLTETRAHYDRO-2H-PYRAN-2-ONEME772430NANA1.091.21
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACIDME773264NANA1.640.68
5-HYDROXY-10,10-DIMETHYL-6-METHYLIDENEBICYCLO[7.2.0]UNDECAN-2-ONEME772078NANA0.791.55
CHROMAN-4-ONEME773387NANA0.841.54
1-METHOXY-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENEME772922NANA1.480.88
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (13Z)-DOCOS-13-ENOATEME773226NANA0.312.07
BIS(3-AMINOPROPYL)AMINEME772652NANA0.991.38
ACETYL-N-FORMYL-5-METHOXYKYNURENAMINEME773317NANA1.470.91
[5-(4-METHYLPIPERAZINO)-2-NITRO-PHENYL]AMINEME772568NANA1.370.99
4-(2-KETOOXAZOLIDIN-3-YL)BENZAMIDEME772386NANA2.280.08
2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDEME772142NANA0.831.54
(3AS,6Z,10Z,11AR)-6,10-DIMETHYL-3-METHYLENE-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-2-ONEME773258NANA1.181.19
3-HEXADEC-15-EN-7-YNYL-4-HYDROXY-5-METHYL-TETRAHYDROFURAN-2-ONEME772087NANA1.091.29
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773518NANA0.531.85
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATEME772556NANA1.490.86
ACETIC ACID [(2R)-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)CHROMAN-6-YL] ESTERME771980NANA1.650.73
(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME772478NANA0.332.04
(5Z)-5-HEX-2-YNYLIDENEFURAN-2-ONEME773459NANA1.400.84
2-(2,6-DIMETHYLANILINO)-N,N-DIETHYL-2-KETO-ETHANAMINE OXIDEME773668NANA1.021.34
2-AMINOETHYL-METHYL-PHENYL-AMINEME772235NANA0.591.78
2-(DIETHYLAMINO)ETHAN-1-OLME772049NANA1.131.16
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-2-METHYLOL-6-[(1S,4S,5^S,7S,8R,9S,13R,16S)-5^,7,9,13-TETRAMETHYL-5^-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2^-TETRAHYDROFURAN]-16-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME772470NANA1.840.54
4-(3-ETHOXY-3-KETO-PROPANOYL)PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTERME773260NANA1.400.97
(1S,2R,5R,7R,9S,11R)-2,6,6,9-TETRAMETHYLTRICYCLO[5.4.0.02,9]UNDECANE-5,8,11-TRIOLME773644NANA1.940.38
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACIDME772256NANA1.181.19
5-(4-HYDROXYPENTYL)RESORCINOLME772683NANA1.700.67
2-OCT-7-ENYLGLUTARIC ACIDME772915NANA2.110.25
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACIDME773469NANA2.030.34
APHIDICOLINME772594NANA1.480.89
(2S)-2-AMINO-3-{2,4-DIOXO-1H,2H,3H,4H,5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-1-YL}PROPANOIC ACIDME772916NANA1.241.13
(2E,4E,9Z,12Z)-1-PIPERIDINOOCTADECA-2,4,9,12-TETRAEN-1-ONEME773066NANA1.670.71
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATEME773140NANA1.331.04
5-AMINO-3,4-DIHYDROISOCARBOSTYRILME772789NANA0.671.69
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONEME772821NANA1.830.54
(3,6-DIMETHYLPYRIDAZIN-4-YL)AMINEME773053NANA0.501.73
3-[(E)-PROP-1-ENYL]GLUTARIC ACIDME772574NANA1.600.77
2-AMINO-3-(1H-IMIDAZOL-5-YL)PROPAN-1-OLME773076NANA1.770.60
3B-HYDROXY-5-CHOLENOIC ACIDME772286NANA1.251.13
3,4,5-TRIMETHYLPHENYL METHYLCARBAMATEME773118NANA1.960.41
10-AMINO-DECANOIC ACIDME772970NANA0.921.36
(12Z,15Z)-9,10,11-TRIHYDROXYOCTADECA-12,15-DIENOIC ACIDME772447NANA1.181.19
2-METHYLBUTYRIC ACID [(3AS,6R,7S,8S,8AR)-7-[(E)-BUT-2-ENOYL]-7-HYDROXY-2,5-DIKETO-6-METHYL-3-METHYLENE-4,6,8,8A-TETRAHYDRO-3AH-CYCLOHEPTA[B]FURAN-8-YL] ESTERME773184NANA0.342.03
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (11Z)-ICOS-11-ENOATEME773684NANA0.831.43
1-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINEME773556NANA1.281.10
2-(PHENOXYMETHYL)-1,3-BENZOTHIAZOLEME772885NANA0.771.61
1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OLME772831NANA0.811.54
BENZOIC ACID (5-BENZOYLOXY-4,6-DIHYDROXY-3-METHOXY-CYCLOHEXEN-1-YL)METHYL ESTERME772287NANA0.740.92
(2R)-2-[(1S)-1-HYDROXYETHYL]-4-[(2S,3S)-3-METHYLOXIRAN-2-YL]-2H-FURAN-5-ONEME773603NANA1.430.93
5-OXO-ETEME773370NANA0.991.38
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME773364NANA0.621.75
2-AMINO-3-[4-HYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]PROPIONIC ACIDME773580NANA0.282.09
5-PHENYL-1,2-OXAZOL-3-OLME773098NANA1.880.49
(3BETA,6ALPHA,12BETA)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(ALPHA-L-RHAMNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDEME771998NANA2.090.28
4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACIDME772193NANA2.160.21
3-(OCTADECYLOXY)PROPANE-1,2-DIOLME772631NANA1.021.36
2-FORMAMIDO-3-(1H-INDOL-3-YL)PROPIONIC ACIDME772779NANA2.040.33
20-HYDROXY-PGF2ALPHAME773001NANA1.490.88
(2E,4E,8Z,10Z)-N-ISOBUTYLDODECA-2,4,8,10-TETRAENAMIDEME773602NANA1.351.02
6-METHYLSULFINYLHEXANENITRILEME772015NANA1.470.85
(2S)-2-{[(5S)-5-AMINO-5-CARBOXYPENTYL]AMINO}PENTANEDIOIC ACIDME773057NANA0.631.74
3,5-LUTIDINEME773266NANA1.241.14
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTERME773065NANA1.211.08
1-O-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCEROLME773703NANA1.211.16
(8S,10R,13R,17R)-17-[(E,1R)-4-ETHYL-1,5-DIMETHYL-HEX-2-ENYL]-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONEME773375NANA1.400.97
5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONEME773153NANA0.501.87
3,4,5-TRIMETHOXYPHENOLME772918NANA2.320.05
(2R,3R)-3-(ISOPROPYLAMINO)-1-(7-METHYLINDAN-4-YL)OXY-BUTAN-2-OLME772899NANA1.051.32
1-(1-HYDROXY-1-METHYL-ETHYL)-3A-METHYL-6,10-DIMETHYLENE-2,3,4,5,7,8,9,11,12,12A-DECAHYDRO-1H-CYCLOPENTACYCLOUNDECENE-5,9-DIOLME772253NANA2.340.03
2,6-PYRIDINEDICARBOXYLIC ACIDME771966NANA1.251.13
5-(1,2-DIMETHYL-4A,5-DIMETHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACIDME772782NANA2.130.24
4-METHOXY-1H-INDOLE-3-CARBALDEHYDEME772240NANA2.190.17
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACIDME772433NANA1.580.79
(3-METHOXYPHENYL)-(4-PIPERIDYL)AMINEME773565NANA1.700.67
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDEME772445NANA0.551.82
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATEME773439NANA2.110.26
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINEME772153NANA1.191.18
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACIDME773464NANA1.051.32
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACIDME773657NANA1.161.21
4-AMINO-2,3,6-TRIMETHYL-PHENOLME772665NANA2.070.30
BENZOIC ACID [2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL] ESTERME773517NANA1.390.95
ADENOSINEME771931NANA1.970.33
8-HYDROXY-5-QUINOLINECARBOXYLIC ACIDME773304NANA1.610.76
(2S)-2-[[(2R)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACIDME772518NANA1.690.69
(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACIDME772879NANA1.101.27
1-[2-(1H-IMIDAZOL-5-YL)ETHYL]-3-PHENETHYL-THIOUREAME773501NANA0.212.16
2-ACETAMIDO-3-[[(2E,6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-2,6,10,14-TETRAENYL]THIO]PROPIONIC ACIDME772685NANA0.951.42
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOLME772366NANA0.072.31
2-AMINO-4-(2-AMINO-3-HYDROXYPHENYL)-4-OXOBUTANOIC ACIDME772894NANA1.540.84
ALA-VALME772487NANA0.761.61
(1R,4S,5R,9S,10R,13S)-5,9-DIMETHYL-14-METHYLENE-13-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTERME773051NANA0.441.94
12-HYDROXYSTEARIC ACID METHYL ESTERME772791NANA1.640.70
1-METHYLAZEPAN-4-ONEME773267NANA0.082.29
3-(3-CARBOXYPROPANOYLAMINO)-4-METHYL-BENZOIC ACIDME773490NANA1.091.29
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACIDME773690NANA1.430.94
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL OCTADECANOATEME772858NANA1.041.32
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-17-(1,5-DIMETHYLHEXA-1,4-DIENYL)-3,12-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-YL]OXY]-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME772738NANA1.560.82
7-[(2R)-5-OXIDANYL-3-OXIDANYLIDENE-2-(3-OXIDANYLIDENEOCTYL)CYCLOPENTYL]HEPTANOIC ACIDME773636NANA1.700.68
3-(4-TERT-BUTYLPHENYL)-2-METHYLPROPANALME772810NANA1.181.19
5-[(E)-5-HYDROXY-3-METHYLOL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACIDME772883NANA0.132.24
3,7-DIMETHYLOCT-6-ENE-1,2,3-TRIOLME771989NANA0.222.14
2-[[4-OXIDANYL-1,1-BIS(OXIDANYLIDENE)THIOLAN-3-YL]AMINO]ETHANOIC ACIDME772833NANA1.620.62
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONEME772816NANA1.610.76
3-ETHYL 5-METHYL 2-[(2-AMINOETHOXY)METHYL]-4-(2-CHLOROPHENYL)-6-METHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATEME771898NANA1.990.39
5-(1-ADAMANTYLMETHYLAMINO)PENTYL-TRIMETHYL-AMMONIUMME773291NANA1.560.80
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTERME772150NANA1.081.30
7,8-DIAMINONONANOIC ACIDME772442NANA0.112.24
(6E)-HEPTADECA-6,16-DIENE-1,2,4-TRIOLME773647NANA0.641.73
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OLME773243NANA1.900.47
3-METHYLDIOXYINDOLEME772975NANA2.090.28
[(2S,3S)-3-PHENYLOXIRAN-2-YL]METHANOLME772702NANA1.670.65
2-[1-HYDROXY-1-[1-HYDROXY-10,13-DIMETHYL-3-[3,4,5-TRIHYDROXY-6-[(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL]-4,5-DIMETHYL-2,3-DIHYDROPYRAN-6-ONEME772539NANA0.571.81
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACIDME773421NANA1.440.93
(2E)-N-[2-HYDROXY-2-(4-HYDROXYPHENYL)ETHYL]-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDEME772906NANA0.961.41
1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACIDME772083NANA0.431.94
1-[2-(ETHANESULFONYL)ETHYL]-2-METHYL-5-NITRO-1H-IMIDAZOLEME772290NANA1.400.98
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINEME772921NANA2.290.08
(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENALME773177NANA0.122.25
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOLME773451NANA2.290.08
(2S,3S,4S,5R,6S)-6-[[(4R,4AS,7AR,12BS)-4A-HYDROXY-7-KETO-3-METHYL-2,4,5,6,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME773283NANA2.210.06
(1S)-2-METHYL-4-OXO-3-(PROP-2-EN-1-YL)CYCLOPENT-2-EN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYLPROP-1-EN-1-YL)CYCLOPROPANECARBOXYLATEME773056NANA1.580.58
3-AMINOADAMANTAN-1-OLME773193NANA1.380.94
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACIDME772174NANA1.900.48
17ALPHA-HYDROXYPREGNENOLONEME772389NANA1.121.24
4-(4-METHYLPIPERAZINO)BENZALDEHYDEME772676NANA2.180.19
(24E)-STIGMASTA-5,24(28)-DIEN-3BETA-OLME773435NANA0.821.56
(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-DIHYDROXY-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCT-8-YL]-3-METHYLPENTA-2,4-DIENOIC ACIDME773648NANA0.072.31
1-METHYLXANTHINEME772566NANA1.301.07
ACETIC ACID (2,4-DIMETHYLCYCLOHEXYL)METHYL ESTERME773338NANA0.352.02
(1S,2R,8R,8AR)-OCTAHYDROINDOLIZINE-1,2,8-TRIOLME772226NANA1.650.72
ABRINEME772139NANA0.931.45
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDEME772450NANA1.301.07
25-HYDROXYVITAMIN D3ME772424NANA0.461.91
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACIDME772860NANA1.920.45
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACIDME772244NANA1.550.81
6-AMYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTERME773709NANA1.111.25
(2S)-1-[(2S)-2-AMINO-4-CARBOXYBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACIDME773023NANA0.132.24
2-(2-PYRIMIDYL)ACETIC ACIDME772603NANA1.320.99
(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDEME772362NANA1.760.62
1-BENZYLTRIAZOLE-4-CARBOXYLIC ACIDME772536NANA0.790.40
25-HYDROXY-CHOLESTEROLME772345NANA0.801.58
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACIDME773431NANA0.721.66
(2S,3S,9R,13R,14S,16R)-17-[(1R)-1,2-DIHYDROXY-1,5-DIMETHYL-HEX-4-ENYL]-2,16-DIHYDROXY-4,4,9,13,14-PENTAMETHYL-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,2,3,7,8,10,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONEME772864NANA1.161.22
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONEME772511NANA0.411.97
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACIDME773236NANA2.220.15
1,2,3,3-TETRAMETHYLNORBORNAN-2-OLME773104NANA1.860.49
(2E)-4-HYDROPEROXYNON-2-ENALME773563NANA0.781.59
(4E)-11,11-DIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDEC-4-ENE-4-CARBOXYLIC ACIDME773413NANA1.800.54
(2R,3R,4S,5S,6R)-2-[3-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME772763NANA0.821.55
3-(5-HYDROXY-6-KETO-2,2,7,8-TETRAMETHYL-7,8-DIHYDROPYRANO[3,2-G]CHROMEN-10-YL)HEXANOIC ACIDME773322NANA1.500.86
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONEME773430NANA1.550.77
(1S)-7-METHOXY-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OLME773685NANA1.041.31
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACIDME772172NANA0.751.62
6-(2-HYDROXY-1-METHYL-PROPYL)-4-METHOXY-5-METHYLOL-PYRAN-2-ONEME773148NANA1.670.66
6-OCTYLTETRAHYDROPYRAN-2-ONEME772803NANA1.930.44
(13Z)-ICOS-13-ENOIC ACIDME772880NANA1.161.19
(1R,3S,5S,7R)-5-ISOPROPENYL-2,8-DIMETHYLENE-CYCLODECANE-1,3,7-TRIOLME772749NANA1.370.90
BENZYL(PHENYL)AMINEME772261NANA1.091.07
5-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACIDME772165NANA1.430.95
7-(DIMETHYLAMINO)-4-METHYL-COUMARINME773239NANA1.331.04
(4S)-3-[(5S)-5-(4-FLUOROPHENYL)-5-HYDROXY-PENTANOYL]-4-PHENYL-OXAZOLIDIN-2-ONEME773119NANA2.330.04
CER(D18:0/16:0)ME773219NANA1.341.04
2-(HEXYLOXY)BENZAMIDEME772111NANA0.991.34
6-MALEIMIDOHEXANOIC ACIDME772948NANA0.222.16
1-(9Z-PENTADECENOYL)-2-(9Z-OCTADECENOYL)-SN-GLYCEROLME773419NANA1.091.28
2,3,4,5-TETRAHYDRO-1H-[1,4]DIAZEPIN[1,2-A]INDOLEME772194NANA1.920.45
(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOLME772363NANA2.290.08
ACETOPHENONEME773346NANA1.001.30
CADAVERINEME772905NANA1.301.07
8-ACETAMIDO-7-KETO-2-METHYL-PELARGONIC ACIDME773572NANA0.501.81
10-HENDECENOIC ACIDME772212NANA1.301.05
2,2,5,7,8-PENTAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-6-OLME772811NANA1.361.00
3-(6-HYDROXY-2,7,8-TRIMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-YL)PROPANOIC ACIDME772909NANA0.322.05
2-(2,5-DIMETHOXY-3,4-DIMETHYL-PHENYL)ETHYLAMINEME773398NANA1.230.71
(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOLME771920NANA0.511.86
CHAPSME772867NANA2.220.15
(2S)-3-HYDROXY-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL DOCOSANOATEME773357NANA0.751.63
5-ISOCHROMAN-1-YL-3H-1,3,4-OXADIAZOLE-2-THIONEME772017NANA1.610.76
2-[4-[4-(4-BENZHYDRYLOXYPIPERIDIN-1-IUM-1-YL)BUTANOYL]PHENYL]-2-METHYL-PROPIONATEME773646NANA1.580.80
[(2-ETHYL-6-METHYLPHENYL)(1-METHOXYPROPAN-2-YL)AMINO](OXO)ACETIC ACIDME772500NANA1.360.98
(2E)-4-OXONON-2-ENALME773542NANA1.161.22
2-METHYL-4-(METHYLAMINO)PHENOLME773064NANA2.290.07
ARACHIDONOYL-EAME772484NANA0.901.47
CAR(8:0)ME772135NANA0.411.95
6-PIPERAZINOBENZO[B][1,4]BENZOTHIAZEPINEME772407NANA0.991.39
4-KETOPIMELIC ACIDME772850NANA0.401.96
(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACIDME773152NANA1.031.35
10Z-HEPTADECENOIC ACIDME772239NANA0.981.39
(11-AMINO-7-METHOXY-12-METHYL-10,13-DIOXO-2,5-DIAZATETRACYCLO[7.4.0.02,7.04,6]TRIDECA-1(9),11-DIEN-8-YL)METHYL CARBAMATEME772615NANA1.341.03
9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID ETHYL ESTERME772462NANA1.500.86
(1AR,3AS,4S,7R,7AS,7BR)-1,1,3A,7-TETRAMETHYLDECAHYDRO-1H-CYCLOPROPA[A]NAPHTHALEN-4-OLME772062NANA1.010.44
3-(4-HYDROXYPHENYL)-2-(METHYLAMMONIO)PROPIONATEME772031NANA2.180.20
(4AS,6AS,6BR,8R,9R,10R,11R,12AR,14BS)-8,10,11-TRIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDME772324NANA1.520.85
1-O-(3ALPHA,7ALPHA-DIHYDROXY-24-OXO-5BETA-CHOLAN-24-YL)-BETA-D-GLUCOPYRANURONIC ACIDME773082NANA0.751.63
3,3^-(7,12-DIETHYL-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIYL)DIPROPANOIC ACIDME772876NANA1.930.44
2E,4E-DODECADIENOIC ACIDME773257NANA0.551.83
(1S,4S,9R,10S,12S,13R)-13-HYDROXY-5,5,9-TRIMETHYL-16-METHYLENE-TETRACYCLO[10.2.2.01,10.04,9]HEXADECANE-6,14-QUINONEME772875NANA1.840.48
2-BENZOYLOXYETHYL(TRIMETHYL)AMMONIUMME773252NANA0.831.50
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATEME773705NANA1.760.59
ALPHA-N-PHENYLACETYLGLUTAMINEME771901NANA0.332.04
12-HYDROXYJASMONIC ACIDME772800NANA1.400.97
ACETIC ACID [(3S,4AR,6AR,6BS,8AR,12AR,14AR,14BR)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL] ESTERME773586NANA0.911.46
2,3-DIHYDROXYPROPYL (Z)-DOCOS-13-ENOATEME773088NANA0.761.61
4,5,6-TRIMETHYL-2-SULFANYL-PYRIDINE-3-CARBONITRILEME772687NANA2.370.01
ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTERME772708NANA0.731.52
16,16-DIMETHYL-PGA1ME772128NANA2.310.06
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-HYDROXY-1,5-DIMETHYL-HEXYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OLME772228NANA0.621.75
[(1R,5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOLME772104NANA1.480.89
2-ISOBUTYLMALONIC ACID DIMETHYL ESTERME772233NANA2.140.22
5-HYDROXY-2,3,3A,4,5,7A-HEXAHYDRO-1H-ISOINDOLE-1,3-DIONEME772252NANA1.251.11
2-AMINO-3-(1H-INDOL-3-YL)PROPIONIC ACID METHYL ESTERME772443NANA1.281.09
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATEME773135NANA1.730.65
1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACIDME772160NANA1.690.68
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATEME772412NANA0.941.37
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONEME773693NANA1.690.66
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME773328NANA0.032.35
2,3-DIHYDRO-1H-INDOLE-2,3-DIONEME772426NANA1.950.42
CREATININEME771876NANA0.631.74
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]-6-[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL]-4H-CHROMEN-4-ONEME773441NANA0.312.06
3-(4-NITROPHENYL)PROPANOIC ACIDME772926NANA0.102.27
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATEME772378NANA1.011.36
2,2-BIS(HYDROXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONEME772764NANA2.360.01
2-(2-OXOPYRROLIDIN-1-YL)ETHANIMIDIC ACIDME772250NANA1.271.10
3-METHOXY-1-METHYL-4-QUINOLONEME772488NANA2.330.04
(3AR,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONEME772232NANA1.041.34
11-HYDROXY-UNDECANOIC ACIDME773340NANA2.370.01
(1R,2S,5S,8R)-7,7-DIMETHYL-6-METHYLENE-TRICYCLO[6.2.1.01,5]UNDECANE-2-CARBOXYLIC ACIDME773282NANA1.740.63
8-[2-[(E)-3-HYDROXYPENT-1-ENYL]-5-KETO-CYCLOPENT-3-EN-1-YL]CAPRYLIC ACIDME772662NANA1.001.36
(5R)-5-HYDROXY-4-{(2R,6R)-6-HYDROXY-5-[(3E)-4-METHYL-6-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)HEX-3-EN-1-YL]-3,6-DIHYDRO-2H-PYRAN-2-YL}FURAN-2(5H)-ONEME772196NANA1.720.65
(3S,4S,9BR)-4-HYDROXY-3,6,9-TRIMETHYL-3,3A,4,5,9A,9B-HEXAHYDROAZULENO[4,5-B]FURAN-2,7-QUINONEME773035NANA1.081.28
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONEME773310NANA1.830.52
(2S)-2-AMINO-3-METHYL-1-(PYRROLIDIN-1-YL)BUTAN-1-ONEME772331NANA1.810.55
(2E,4E,7R)-11-[(2R,3R)-3-(HYDROXYMETHYL)-4-OXOOXETAN-2-YL]-3,5,7-TRIMETHYLUNDECA-2,4-DIENOIC ACIDME773424NANA1.041.33
2-OXO-2-[PHENYL(PROPAN-2-YL)AMINO]ETHANESULFONIC ACIDME772050NANA1.480.89
2-[2-[4-(11-KETOBENZO[B][1,4]BENZOTHIAZEPIN-6-YL)PIPERAZINO]ETHOXY]ETHANOLME772224NANA0.851.53
21-HYDROXYPREGNENOLONEME772546NANA0.262.11
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACIDME773510NANA2.220.16
(4AR,6S,7R,8R,8AS)-6-METHOXY-2-PHENYL-4,4A,6,7,8,8A-HEXAHYDROPYRANO[3,2-D][1,3]DIOXINE-7,8-DIOLME773615NANA1.231.13
CITRULLINEME771946NANA1.141.24
2-[(5-METHYL-2-THIENYL)METHYLAMINO]BUTAN-1-OLME771995NANA1.031.34
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACIDME773046NANA1.390.95
BENZOIC ACID [(3R,4R)-4-HYDROXY-8-KETO-6-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-7-OXATRICYCLO[4.3.0.03,9]NONAN-9-YL]METHYL ESTERME773494NANA1.960.41
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACIDME772344NANA1.450.92
4-METHYL-2-MORPHOLINO-PYRIMIDINE-5-CARBOXYLIC ACIDME772678NANA1.061.28
4-OXODECANEDIOIC ACIDME773655NANA1.410.94
2-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACIDME771983NANA2.010.33
(5Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-OXODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACIDME772840NANA1.321.05
2,7,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OLME772657NANA1.261.04
(2S,8R)-8-HYDROXY-2-[(1S)-1-HYDROXYHEPTYL]-2,3,4,6,7,8-HEXAHYDROCHROMEN-5-ONEME772346NANA1.430.92
(2S,3R)-4-METHYLENE-5-OXO-2-PROPYL-3-OXOLANECARBOXYLIC ACIDME773551NANA0.312.05
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-TRIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOLME772137NANA2.070.31
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-1H-BENZIMIDAZOLEME773009NANA0.401.97
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] ESTERME772549NANA0.961.42
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOLME771926NANA1.950.43
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONEME771949NANA1.640.74
3-[5-(3,4-DIHYDROXY-5-KETO-4-METHYL-TETRAHYDROFURAN-2-YL)-2-HYDROXY-4-METHOXY-PHENYL]PROPIONIC ACIDME772067NANA1.011.27
[(1S,2S,5S)-6,6-DIMETHYLNORPINAN-2-YL]METHANOLME773353NANA1.221.14
(2R)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATEME773670NANA1.420.96
5A-ANDROSTAN-3B-OLME772155NANA1.151.19
(2R,7R,8R,9R,10S,20S)-7,8,9,19-TETRAHYDROXY-2,6,10,17-TETRAMETHYL-6,17-DIMETHYLOL-HEXACYCLO[12.8.1.01,14.02,11.05,10.015,20]TRICOS-12-ENE-20-CARBOXYLIC ACIDME772370NANA0.631.75
(1R,1^R,5R,5^R,9R)-6^,6^,10,10-TETRAMETHYLSPIRO[6-OXATRICYCLO[7.1.1.02,7]UNDEC-2(7)-ENE-5,2^-NORPINANE]-3^-ONEME773695NANA2.230.14
1-ACETYLPYRROLIDINE-2-CARBOXAMIDEME772136NANA0.991.39
1-HEXADECANOYL-SN-GLYCERO-3-PHOSPHATEME773677NANA1.231.14
CER 18:1;3O/24:0;(2OH)ME773138NANA1.191.18
2-AZASPIRO[4.5]DECAN-3-ONEME772380NANA0.242.12
5ALPHA-DIHYDROTESOSTERONEME772612NANA1.600.77
1-(3-CHLOROPHENYL)PIPERAZINEME772904NANA0.671.66
(3R)-4-HYDROXY-2-(7-HYDROXYHEPTYL)-3-[(E)-3-HYDROXYOCT-1-ENYL]CYCLOPENTANONEME772115NANA1.570.80
[3-(AMINOMETHYL)-5-METHYL-CYCLOHEXYL]METHANOLME773422NANA1.301.06
(2S)-1-HYDROXY-3-(TETRADECANOYLOXY)PROPAN-2-YL HEXADECANOATEME773415NANA1.121.26
1-ADAMANTYL-(4-ETHYLPIPERAZINO)METHANONEME773653NANA0.841.53
(1E,4E)-1,5-BIS(2-HYDROXYPHENYL)PENTA-1,4-DIEN-3-ONEME773678NANA0.971.41
(3R)-3-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATEME772760NANA1.061.31
5-METHOXY-2-METHYLOL-PYRAN-4-ONEME773520NANA0.641.72
(5E)-4,7,8-TRIHYDROXY-2-(2-HYDROXYPENTYL)-9,9-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-OXECIN-10-ONEME772814NANA0.731.65
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME772538NANA0.931.44
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACIDME773376NANA1.490.88
(2S)-2-[[(2R,3R)-3-AMMONIO-2-HYDROXY-4-PHENYL-BUTANOYL]AMINO]-4-METHYL-VALERATEME772901NANA1.430.95
2-(ACETYLAMMONIO)-4-METHYL-VALERATEME771971NANA1.660.71
(2S)-2-AMINO-2-(3-CHLOROPHENYL)ACETIC ACIDME772532NANA1.450.93
3-ISOBUTYL-3A,4,5,6-TETRAHYDRO-3H-ISOBENZOFURAN-1-ONEME772127NANA1.470.89
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACIDME772192NANA0.511.87
(2S)-1-[(2S)-2-AMINO-3-CARBOXYPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACIDME772863NANA1.211.16
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACIDME772679NANA0.771.61
(5Z,8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-5,8,11-TRIENOIC ACID METHYL ESTERME773383NANA1.021.35
2-HYDROXY-N-TETRALIN-1-YL-ACETAMIDEME773131NANA1.221.16
(2E)-N-[2-(4-METHOXYPHENYL)ETHYL]-3-PHENYLPROP-2-ENAMIDEME773162NANA0.821.56
(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-HEXANALME773170NANA0.122.25
(4AR,5R,6AR,6AS,6BR,8AR,9R,10S,12AR,14BS)-5,10-DIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDME772187NANA2.150.22
3-[(1E,3E)-HEPTA-1,3-DIENYL]GLUTARIC ACIDME773538NANA1.540.82
4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDEME772827NANA0.841.54
15-KETO-PGF2ALPHAME772501NANA1.380.99
3-(9H-PYRIDO[3,4-B]INDOL-1-YL)PROPANOIC ACIDME772119NANA1.390.98
(4E,6E)-3-(3-KETO-3-METHOXY-PROPYL)-2-METHYLOL-DECA-4,6-DIENOIC ACIDME773471NANA1.950.41
5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONEME773715NANA2.290.08
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTERME773658NANA1.900.47
1,4-DIHYDROXY-2,2-DIMETHYL-PIPERAZINEME772522NANA0.312.07
7-METHYLURIC ACIDME773029NANA1.420.95
6-HYDROXY-3-ISOPROPENYL-5-METHYL-4A-METHYLOL-3,4,5,6,7,8-HEXAHYDRONAPHTHALEN-2-ONEME773617NANA1.420.94
5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONEME772884NANA2.260.11
12-KETODEOXYCHOLIC ACIDME772132NANA1.720.65
24S-HYDROXY-CHOLESTEROLME772349NANA0.711.67
2-HYDROXY-2-(4-HYDROXYBENZYL)-3-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-SUCCINIC ACIDME772088NANA0.132.24
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-1-OXIDO-PYRIDIN-1-IUM-2-YL)METHYLSULFONYL]-1H-BENZIMIDAZOLEME773699NANA2.190.18
12(13)-EPOMEME772091NANA1.900.46
(BETA,6ALPHA,12BETA)-3,6,12-TRIHYDROXYDAMMAR-24-EN-20-YL BETA-D-GLUCOPYRANOSIDEME773652NANA0.911.46
5,8,14-TRIAZATETRACYCLO[10.3.1.02,11.04,9]HEXADECA-2,4,6,8,10-PENTAENEME772415NANA0.681.68
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTERME773571NANA1.231.14
(3S,4S,6AR,6BS,8R,8AR,12AS,14BR)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACIDME772097NANA0.751.62
1-METHYLNIPECOTIC ACIDME772032NANA2.140.23
2,2-DIMETHYL-3-PHENYL-1H-QUINAZOLIN-4-ONEME773144NANA0.282.08
5-TETRADECYNOIC ACIDME772770NANA1.341.03
2-AMINO-6-UREIDO-HEXANOIC ACIDME771973NANA1.131.24
(9Z,12Z)-6,8-DIHYDROXYOCTADECA-9,12-DIENOIC ACIDME773299NANA0.591.78
5BETA-ANDROSTANE-3BETA,17BETA-DIOLME772089NANA0.711.66
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATEME773385NANA1.460.91
5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACIDME773637NANA2.250.12
5-(2-AMINOETHYL)BENZENE-1,2,3-TRIOLME772479NANA1.211.15
(3Z)-3-BUTYLIDENE-6,7-DIHYDROXY-4,5,6,7-TETRAHYDROISOBENZOFURAN-1-ONEME773190NANA1.410.96
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONEME772343NANA0.721.63
3-METHYLCYCLOPENTADECAN-1-ONEME772006NANA1.191.14
3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACIDME772444NANA2.360.01
9-OXOODEME773365NANA1.201.17
6-OXO-OCTADECANOIC ACIDME772756NANA2.170.20
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME773579NANA0.122.26
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOLME773247NANA1.410.97
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATEME773215NANA1.311.06
(2-TERT-BUTYLPHENYL)AMINEME773095NANA0.791.49
5-(6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL)-2-METHYL-VALERIC ACIDME773499NANA1.071.30
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATEME773466NANA0.262.12
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-17-[(1R)-4-HYDROXY-1-METHYL-BUTYL]-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONEME772943NANA0.671.70
1-(2-NITRO-1H-IMIDAZOL-1-YL)-3-(PIPERIDIN-1-YL)PROPAN-2-OLME772960NANA1.241.13
2-(2-METHOXYPHENYL)-2-(METHYLAMINO)CYCLOHEXANONEME773445NANA0.911.46
1-(3,3-DIMETHYLNORBORNAN-2-YL)PROPAN-1-OLME772466NANA0.981.39
2-METHYL-2-(4-NITROPHENOXY)PROPIONIC ACIDME773706NANA1.381.00
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATEME772382NANA1.371.00
3,4,7-TRIMETHYL-2E,6-OCTADIEN-1-OLME773713NANA1.201.17
1-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINEME773362NANA0.362.01
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACIDME771947NANA1.910.46
2-(1-HYDROXYETHYL)-4-(2-HYDROXYPROPYL)-2H-FURAN-5-ONEME772375NANA1.301.04
2-[5-[2-[2-[5-(2-HYDROXYBUTYL)TETRAHYDROFURAN-2-YL]PROPANOYLOXY]PROPYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACIDME772432NANA1.321.05
(2S)-2,6-DIAMINO-5-[(3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANOIC ACIDME772659NANA1.740.63
2-[[2-(2-HYDROXY-3-KETO-2-PENT-2-ENYL-CYCLOPENTYL)ACETYL]AMINO]-3-METHYL-VALERIC ACIDME772614NANA0.981.39
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACIDME773203NANA2.020.36
(3R)-3-(3-HYDROXY-3-METHYL-BUTANOYL)OXY-4-(TRIMETHYLAMMONIO)BUTYRATEME773276NANA0.312.06
6-[[(2R,3R,6AR,6BS,8AS,12AS,14BR)-2-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME772272NANA1.460.92
2-(2,2-DIMETHYL-4-PHENYL-TETRAHYDROPYRAN-4-YL)ACETIC ACIDME772913NANA1.291.08
3-HYDROXY-2-OCTYL-GLUTARIC ACIDME773523NANA0.880.91
CROTONIC ACIDME772481NANA1.560.77
COROSOLIC ACIDME772283NANA0.811.57
3-HYDROXY-5-KETO-5-METHOXY-3-METHYL-VALERIC ACIDME773587NANA0.801.45
1-(3-AMINOPROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILEME772777NANA0.541.83
2-[[(4R)-4-[(3R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACIDME771865NANA0.282.09
4-KETO-4-[(3-KETO-1,5-DIMETHYL-2-PHENYL-3-PYRAZOLIN-4-YL)AMINO]BUTYRIC ACIDME772832NANA1.390.95
3-(2,3-DIKETOINDOLIN-1-YL)PROPIONIC ACIDME771991NANA1.960.42
1-BENZYL-4-PHENYL-PIPERIDIN-4-OLME772190NANA1.151.02
(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACIDME773410NANA1.241.13
12(13)EP-9-KODEME772761NANA1.271.08
CER(D18:1/18:0)ME773607NANA1.251.12
BIOTINME771978NANA1.900.48
(1Z,5E,9E)-5,8,8-TRIMETHYLCYCLOUNDECA-1,5,9-TRIENE-1-CARBOXYLIC ACIDME773545NANA2.040.28
7-METHYLGUANINEME772231NANA1.500.87
CYCLOHEXYL-(2-NITROPHENYL)AMINEME773397NANA1.321.02
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATEME773547NANA1.121.25
2-ACETAMIDO-3-METHYL-BUTYRIC ACID (3-KETO-6,6,9A-TRIMETHYL-5,5A,7,8,9,9B-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL) ESTERME772315NANA0.401.97
(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACIDME772720NANA0.751.62
2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAEN-1-YLOXY]PROPANE-1,3-DIOLME772129NANA1.221.16
CLOMIPRAMINE N-OXIDEME773115NANA1.001.14
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [(2R)-3-[GLYCERYLOXY(HYDROXY)PHOSPHORYL]OXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]OXY-PROPYL] ESTERME772548NANA1.530.84
3-HYDROXY-2-[(Z)-OCT-2-ENYL]GLUTARIC ACIDME773007NANA0.941.41
5-ACETYLAMINO-6-AMINO-3-METHYLURACILME772693NANA1.520.85
2-(2-CHLOROPHENYL)-2-(METHYLAMINO)CYCLOHEXAN-1-ONEME773039NANA0.301.98
(1R,2S,6S,7R,8R)-4,4-DIMETHYL-3,5,10,11-TETRAOXATRICYCLO[6.2.1.02,6]UNDECAN-7-OLME773597NANA0.881.45
3-(HEXADECYLOXY)PROPANE-1,2-DIOLME772643NANA0.591.79
2-AMINO-5-OXOHEXANOIC ACIDME772468NANA1.311.02
(2R,3R,4S,5S,6R)-2-[(3-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME772974NANA2.220.16
[(3AR,5R,5AS,6S,8R,8AS,9S,9AS)-8,9-DIHYDROXY-5,8A-DIMETHYL-1-METHYLENE-2-OXO-4,5,5A,6,7,8,9,9A-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-6-YL] ACETATEME773564NANA0.072.30
BETA-MURICHOLIC ACIDME772157NANA0.541.84
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACIDME772571NANA0.821.55
5-PHENYLOXAZOLIDIN-2-ONEME772020NANA1.400.97
(1-CARBOXY-2-HYDROXY-ETHYL)-[1-HYDROXY-4-(3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTYLIDENE]AMMONIUMME773359NANA0.851.52
[(1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,9-DIOXATRICYCLO[4.4.0.02,4]DEC-7-EN-5-YL] 4-OXIDANYLBENZOATEME773592NANA0.112.26
1-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONEME772547NANA2.350.03
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONEME772455NANA0.581.80
2-ACETAMIDO-2-DEOXY-D-GALACTITOLME772176NANA0.441.94
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONEME772776NANA0.182.19
(3S)-4-AMMONIO-3-HYDROXY-BUTYRATEME771979NANA1.410.96
2,3-DIHYDROXYPROPYL (9Z)-HEXADEC-9-ENOATEME772475NANA1.710.66
(2-PHENYLPHENYL)METHANAMINEME773030NANA1.231.14
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-DECA-6,8-DIENOIC ACIDME773315NANA1.131.21
3-(2-HYDROXYPHENYL)PROPANOIC ACIDME772107NANA1.970.41
(2E,4E)-5-(1-HYDROXY-4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-3-METHYL-PENTA-2,4-DIENOIC ACID METHYL ESTERME773244NANA1.380.93
(2R)-3-(DECANOYLOXY)-2-(DODECANOYLOXY)PROPYL TETRADECANOATEME773275NANA1.750.63
ALPHA-LINOLENOYL-EAME772275NANA0.381.99
4-[(1E)-3-HYDROXYPROP-1-EN-1-YL]BENZENE-1,2-DIOLME773701NANA0.840.91
2-METHOXY-6-PENTYL-1,4-BENZOQUINONEME773629NANA2.310.06
(3S)-5-[(1R,2R,8AS)-2-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]-3-METHYL-VALERIC ACIDME772452NANA1.091.27
6-BUTYLOXAN-2-ONEME773473NANA2.330.03
2-PYRIDYL-(3,4,5-TRIMETHOXYBENZYL)AMINEME772358NANA1.590.79
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACIDME773068NANA1.041.28
3-(1-HYDROXYHEXYL)-4-METHYLOL-TETRAHYDROFURAN-2-ONEME772642NANA1.440.85
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATEME772950NANA1.980.40
(3R,5S,8S,9S,10S,13S,14S,17S)-3-HYDROXY-17-(2-HYDROXYACETYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONEME773015NANA1.780.60
CER(D18:1/18:1)ME772621NANA1.021.35
(2S)-2-AMINO-5-ETHANIMIDAMIDOPENTANOIC ACIDME773594NANA1.340.69
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID ETHYL ESTERME772431NANA1.341.04
5-AMINOPENTANAMIDEME772654NANA1.031.35
20-HYDROXYECDYSONEME773404NANA1.101.28
4-[3-[2-(DIMETHYLAMINO)-2-OXO-ETHYL]-6-METHYL-IMIDAZO[1,2-A]PYRIDIN-2-YL]BENZOIC ACIDME773201NANA1.231.14
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773552NANA1.011.36
4-(1,5-DIHYDROXY-1,5-DIMETHYL-HEXYL)-3-HYDROXY-BENZOIC ACIDME773667NANA1.990.38
(3S,4AR,6AR,6BS,8AS,11R,12S,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,12,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OLME773004NANA1.440.93
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-DIMETHYLHEXYL]-3,5-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONEME772817NANA0.461.92
(7Z,10Z,13Z,16Z,19Z)-N-(2-HYDROXYETHYL)DOCOSA-7,10,13,16,19-PENTAENAMIDEME773662NANA1.131.20
(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENT-2-ENAMIDEME772126NANA0.521.86
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONEME772506NANA1.510.86
6Z,9Z,12Z,15Z,18Z-HENEICOSAPENTAENOIC ACIDME773433NANA0.981.40
3-(3-HYDROXYPHENYL)PROPANOIC ACIDME772750NANA2.150.22
(4AR)-5,6-DIHYDROXY-7-ISOPROPYL-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID METHYL ESTERME772335NANA2.000.37
(2~{S})-2-AMINO-3-BENZOXY-PROPIONIC ACIDME772322NANA0.370.96
4-HYDROXY-6-[2-(2-METHYL-1,2,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1-YL)ETHYL]TETRAHYDROPYRAN-2-ONEME773000NANA0.172.20
3-OXO-N-[(3S)-2-OXOTETRAHYDROFURAN-3-YL]TETRADECANAMIDEME773040NANA0.471.90
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME773664NANA1.021.36
2-HYDROXYFLUORENEME773059NANA1.500.87
2,8-DIAZASPIRO[5.5]UNDECANE-1,7-QUINONEME772580NANA2.210.16
(1R,5R)-2,6-DIMETHYL-8-METHYLENE-3-OXABICYCLO[3.3.1]NONANEME773161NANA1.610.76
3-(2-METHYLPYRAZOL-3-YL)PROPIONIC ACIDME772066NANA2.180.19
1-QUINOXALIN-2-YLBUTANE-1,2,3,4-TETROLME772410NANA0.741.62
BISABOLOL OXIDE AME772941NANA0.951.41
2-HYDROXY-2-METHYL-BUTYRIC ACIDME772527NANA1.051.17
ACETIC ACID [(1S,5S,8S,9S,10S,13S,14S,17S)-1-HYDROXY-10,13-DIMETHYL-4,5,6,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTERME773186NANA0.691.68
(2R,3R)-5-[(1E,3E)-HEPTA-1,3-DIENYL]-2,3-DIHYDROXY-6-METHYLOL-CYCLOHEXANONEME773381NANA1.570.79
(2S,3R,4S,5S)-4-AZANYL-2-[6-(DIMETHYLAMINO)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLAN-3-OLME772796NANA1.760.61
(5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOLIDIN-2-ONEME773450NANA1.450.92
[3-HEXADECOXY-2-[(8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATEME772924NANA1.081.30
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OLME772755NANA0.891.48
1-OCTADECANOYL-RAC-GLYCEROLME772893NANA1.061.31
1-[(1Z)-CYCLODODECEN-1-YL]ETHANONEME773377NANA1.001.37
CER 18:1;2O/18:2ME772041NANA2.100.27
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACIDME772339NANA2.090.29
5-(HYDROXYMETHYL)FURAN-2-CARBALDEHYDEME772593NANA1.580.74
(4-ETHYLBENZYL)-METHYL-AMINEME773298NANA0.202.17
7-(1-HYDROXY-1-METHYL-ETHYL)-1,4A-DIMETHYL-DECALIN-1-OLME772491NANA0.380.55
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATEME773582NANA1.730.64
3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOLE-5-CARBOXYLIC ACIDME773097NANA0.901.47
6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OLME772195NANA2.280.09
5-ANDROSTENETRIOLME772263NANA0.841.53
3,8A-DIMETHYL-5-METHYLENE-4A,6,7,8-TETRAHYDRO-4H-BENZO[F]BENZOFURAN-2-ONEME773083NANA0.471.90
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOLME773555NANA1.331.04
(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)PENT-2-EN-1-ONEME772727NANA2.030.34
2,3-DIHYDROXYPROPYL DODECANOATEME772021NANA1.500.85
2-AMMONIO-4-[(2-AMMONIO-2-CARBOXYLATO-ETHYL)THIO]BUTYRATEME772340NANA1.680.69
[(2R,3S,4R,5R,6R)-5-AMINO-3,4,6-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL DIHYDROGEN PHOSPHATEME772986NANA1.520.86
ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTERME773414NANA1.970.39
CAR(DC5:0(3ME))ME772282NANA1.011.33
(1S,4R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE-2,3-DIONEME773606NANA2.210.14
4-HYDROXYBENZOIC ACID 2-MORPHOLINOETHYL ESTERME773103NANA0.781.60
4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-2-METHOXYPHENOLME773316NANA1.231.14
2-CHLORO-N-P-PHENETYL-PROPIONAMIDEME773142NANA2.300.08
1-(4-FLUOROPHENYL)-1-[3-(METHYLAMINO)PROPYL]-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILEME772701NANA0.641.74
2,6-DIMETHYL-4-(METHYLTHIO)PHENOLME772531NANA1.071.27
3-(1-HYDROXY-4-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONEME772476NANA1.131.24
6-(2-HYDROXY-4-METHYLPHENYL)-2-METHYLHEPT-2-EN-4-ONEME772967NANA1.141.20
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID ETHYL ESTERME773067NANA0.481.89
2-[2-[(Z)-PENT-2-ENYL]-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CYCLOPENTYL]ACETIC ACIDME772245NANA0.252.13
6-KETOESTRIOLME773474NANA1.970.40
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONEME772446NANA2.250.12
1H-INDOLE-3-CARBOXALDEHYDEME772638NANA1.660.69
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-HYDROXY-6-[[6-HYDROXY-7,9,13-TRIMETHYL-6-[3-METHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYL]-5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-EN-16-YL]OXY]-2-METHYLOL-5-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME772510NANA0.022.36
2-AZANYL-N-(1-AZANYL-4-METHYL-1-OXIDANYLIDENE-PENTAN-2-YL)-4-METHYL-PENTANAMIDEME772736NANA2.100.26
2-(3-KETO-6-METHYL-1,4-BENZOXAZIN-4-YL)ACETIC ACIDME772082NANA1.121.25
9-HYDROXY-7-(2-HYDROXYPROPAN-2-YL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACIDME773106NANA1.480.90
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-3-METHYL-BUTYRIC ACIDME773107NANA2.080.28
3-HYDROXYDODECANOIC ACIDME772562NANA1.221.14
3,12-DIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACIDME772859NANA2.330.04
(1R,4S,5S,6S)-4-AMINO-2,2-DIOXO-2$L^{6}-THIABICYCLO[3.1.0]HEXANE-4,6-DICARBOXYLIC ACIDME772029NANA1.351.02
2-[2-[BIS(2-HYDROXYETHYL)AMINO]-N-(2-HYDROXYETHYL)ANILINO]ETHANOLME772897NANA1.820.55
3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-5-[[(2R,3S,4S,5R,6R)-3,4,5-TRIS(OXIDANYL)-6-PROPAN-2-YLOXY-OXAN-2-YL]METHOXY]PENTANOIC ACIDME772930NANA1.510.79
ANDROSTENEDIOLME773478NANA1.241.13
CHENODEOXYCHOLIC ACIDME771948NANA1.650.73
(1R,5S)-1-(1-HYDROXY-2-METHYL-PROPYL)-4-METHYL-6-OXA-2-AZABICYCLO[3.2.0]HEPTANE-3,7-QUINONEME772221NANA1.201.16
3-HYDROXY-ISOVALERIC ACIDME773122NANA0.901.03

Factors:

F1Concentration:0.5x | FMT:Post | Sample type:Fecal matter
F2Concentration:0.5x | FMT:Pre | Sample type:Fecal matter
F3Concentration:2x | FMT:Post | Sample type:Fecal matter
F4Concentration:2x | FMT:Pre | Sample type:Fecal matter
Data matrix
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