Clustering data with hclust algorithm for (Study ST002977)

Reversed phase NEGATIVE ION MODE (Analysis AN004890)
MetaboliteStructureF1F2F3F4
TAUROCHOLIC ACIDME773813NANA0.022.35
TAUROCHENODEOXYCHOLIC ACIDME773723NANA0.022.35
(1R,3R,4S,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACIDME774007NANA0.022.35
PIMELIC ACIDME773815NANA0.022.35
3-PHENOXYPROPANOIC ACIDME773855NANA0.022.36
4-METHOXY-2,4-DIOXOBUTANOIC ACIDME774031NANA0.022.36
TAUROLITHOCHOLATE SULFATEME773939NANA0.012.36
4-HYDROXY-2-METHOXY-6-METHYL-BENZOIC ACID [4,5-DIHYDROXY-2-METHYLOL-6-(2,3,4,5,6-PENTAHYDROXYCYCLOHEXOXY)TETRAHYDROPYRAN-3-YL] ESTERME774371NANA0.012.36
(1S,3R,4R,5R)-3,4-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACIDME774163NANA0.012.36
(2S,3S,4S,5R,6S)-6-[4-(5,7-DIHYDROXY-3,6-DIMETHOXY-4-OXO-4H-CHROMEN-2-YL)-2-HYDROXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACIDME774229NANA0.012.36
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACIDME774020NANA0.012.37
DAIDZEINME773829NANA0.012.37
(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-TRIOLME773964NANA0.002.37
GLYCOCHOLIC ACIDME773797NANA0.002.37
TAURODEOXYCHOLIC ACIDME773719NANA0.062.32
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDEME774249NANA0.052.32
5-(2-CARBOXY-3-HYDROXY-5-METHOXY-PHENYL)-6-KETO-4-METHYL-PYRAN-2-CARBOXYLIC ACIDME773894NANA0.052.32
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYLOXY]CYCLOHEXANECARBOXYLIC ACIDME773849NANA0.052.32
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACIDME774049NANA0.052.32
2-[4-[3-(4-HYDROXY-3-METHOXY-PHENYL)-1,3,3A,4,6,6A-HEXAHYDROFURO[3,4-C]FURAN-6-YL]-2-METHOXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME774108NANA0.042.33
2,4,6,4^-TETRAHYDROXY-2-BENZYLCOUMARANONE 4-O-GLUCOSIDEME773994NANA0.042.33
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACIDME773927NANA0.032.34
LEUCINIC ACIDME773777NANA0.032.34
3-HYDROXY-4,5-DIMETHOXY-BENZOIC ACID (3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL) ESTERME773878NANA0.032.34
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-ONEME774315NANA0.032.34
5-OXOTETRAHYDROFURAN-2,3-DICARBOXYLIC ACIDME774168NANA0.182.19
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONEME774193NANA0.182.19
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACIDME773883NANA0.182.19
4-[[4-(4-FLUOROPHENYL)PIPERIDIN-3-YL]METHOXY]-2-METHOXYPHENOLME774276NANA0.182.19
SHIKIMIC ACIDME773765NANA0.202.18
5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-4H-CHROMEN-4-ONEME773937NANA0.202.18
PTERINME773935NANA0.202.18
KETOPROFEN GLUCURONIDEME774083NANA0.192.19
FAHFA 3:0/24:0ME774030NANA0.192.18
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTERME774242NANA0.192.18
5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONEME774173NANA0.192.18
DEOXYNIVALENOLME774018NANA0.192.18
1-[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXYPROPANE-1,2,3-TRICARBOXYLIC ACIDME774024NANA0.212.15
20-HETEME774057NANA0.202.17
2-HYDROXY-3-PHENYLPROPANOIC ACIDME773812NANA0.212.17
ETHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATEME774241NANA0.212.17
1,3,5-TRIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACIDME773936NANA0.082.29
GINSENOSIDE A2ME774232NANA0.082.29
(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 ACIDME774264NANA0.082.30
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACIDME774189NANA0.082.30
4-O-P-COUMAROYLQUINIC ACIDME774064NANA0.072.31
NARCISSINME774167NANA0.072.30
APIGENINME773773NANA0.072.30
4-HYDROXY-3,5,5-TRIMETHYL-4-[(1E)-3-[(3,4,5-TRIHYDROXY-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXAN-2-YL)OXY]BUT-1-EN-1-YL]CYCLOHEX-2-EN-1-ONEME774237NANA0.072.30
(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 ACIDME774369NANA0.072.30
(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-ONEME774086NANA0.072.30
APIINME774062NANA0.102.27
(2R,3S)-7-[(2S,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2-(3,4-DIHYDROXYPHENYL)CHROMAN-3,5-DIOLME773980NANA0.102.28
(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACIDME774123NANA0.102.28
2-BENZOYLBENZOIC ACIDME773905NANA0.102.28
SUCRALOSEME773721NANA0.092.29
(2R,3R,4S,5S,6R)-2-[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-CHROMAN-3-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME774230NANA0.092.29
3,17-ANDROSTANEDIOL GLUCURONIDEME773928NANA0.092.29
SULFURIC ACID [4-(7-HYDROXY-4-OXO-1-BENZOPYRAN-3-YL)PHENYL] ESTERME773875NANA0.092.28
3-(4-FLUOROPHENYL)-3-(VERATROYLAMINO)PROPIONIC ACIDME774262NANA0.092.28
5-(2-METHYLPROPYL)-5-(PROP-2-EN-1-YL)-1,3-DIAZINANE-2,4,6-TRIONEME774177NANA0.092.28
(2R,3R,4S,5R)-2-(HYDROXYMETHYL)-6-[[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)-3-OXANYL]OXY]OXANE-3,4,5-TRIOLME773923NANA0.132.25
TRANS-ZEATINME774175NANA0.132.24
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONEME774281NANA0.132.24
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOLME774243NANA0.132.24
2-(OCTADECANOYLOXY)PROPANOIC ACIDME774110NANA0.132.24
4-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-HYDROXYPHENYL BETA-D-GLUCOPYRANOSIDEME774164NANA0.112.26
SULFURIC ACID [(1R,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTYL] ESTERME774132NANA0.122.25
GENISTEINME773807NANA0.122.25
3-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONEME774008NANA0.122.25
2-(2-FORMYL-4-METHOXY-PHENOXY)ACETIC ACIDME773853NANA0.122.25
(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL 3,4,5-TRIHYDROXYBENZOATEME774026NANA0.122.25
FAHFA 22:6/18:1ME774065NANA0.122.26
GENISTEIN 7-O-APIOSYL-(1->6)-GLUCOSIDEME774174NANA0.122.26
SULFURIC ACID [(2R,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2,4,6-TRICHLORO-3-[2-[IMIDAZOLE-1-CARBONYL(PROPYL)AMINO]ETHOXY]PHENOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTERME774169NANA0.142.23
DEOXYCYTIDINEME773871NANA0.152.22
ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-D-GLUCOSEME774139NANA0.152.23
RIBOFLAVINME773718NANA0.152.23
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACIDME774211NANA0.172.20
ANDROSTERONE 3-GLUCURONIDEME774182NANA0.172.21
3-ISOBUTYLGLUTARIC ACIDME774159NANA0.162.21
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,6-DIMETHOXY-4H-CHROMEN-4-ONEME774217NANA0.162.21
PRO-GLUME774109NANA0.162.22
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATEME774041NANA0.162.22
PHEOPHORBIDE AME774319NANA0.162.22
METHYL VANILLATEME773856NANA0.322.05
(2R,3S,4S,5S,6R)-2-[4-[7-HYDROXY-5-(3-HYDROXYPROPYL)-3-METHYLOL-COUMARAN-2-YL]-2-METHOXY-PHENOXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME774089NANA0.322.06
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACIDME773976NANA0.322.06
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACIDME773961NANA0.312.06
ALPHA-D-GALACTOPYRANOSYL-(1->6)-ALPHA-D-GALACTOPYRANOSYL-(1->6)-D-GLUCOSEME773914NANA0.312.06
N-PALMITOYL TAURINEME774023NANA0.332.04
N-ACETYLHISTAMINEME774212NANA0.342.03
GLUCOSANME774156NANA0.342.03
6-METHYLOLPYRIDIN-3-OLME774050NANA0.342.03
FAHFA 22:6/20:3ME774365NANA0.342.03
VANCOMYCINME773783NANA0.302.08
PALATINOSEME774096NANA0.302.08
(2S)-5-HYDROXY-2-(4-METHOXYPHENYL)-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-ONEME774134NANA0.302.08
7.ALPHA.,17.ALPHA.-DIMETHYL-5.BETA.-ANDROSTANE-3.ALPHA.,17.BETA.-DIOL GLUCURONIDEME774084NANA0.302.08
(1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYCYCLOHEXANE-1,2,3,4,5-PENTOLME774180NANA0.282.09
2-HYDROXY-6-[(8Z,11Z)-PENTADECA-8,11,14-TRIENYL]BENZOIC ACIDME774119NANA0.282.09
PONCIRINME774055NANA0.292.09
CURCUMINME774181NANA0.292.09
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2-METHYLOL-6-PHENETHOXY-TETRAHYDROPYRAN-3,4-DIOLME774359NANA0.292.09
ARABINONIC ACIDME774121NANA0.292.09
FAHFA 3:0/24:1ME773887NANA0.282.10
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONEME773931NANA0.282.10
5-(BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXYBENZOIC ACIDME773861NANA0.282.10
2-(3,4-DIHYDROXYPHENYL)ACETAMIDEME774087NANA0.272.10
5-O-METHYLGENISTEINME774376NANA0.272.10
L-LEUCYL-L-GLUTAMIC ACIDME774052NANA0.262.11
5-ACETAMIDO-2-HYDROXYBENZOIC ACIDME773918NANA0.262.11
ANACARDIC ACIDME773987NANA0.262.11
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONEME773965NANA0.262.12
2-HYDROXY-2-(PROPAN-2-YL)BUTANEDIOIC ACIDME773845NANA0.262.12
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONEME774046NANA0.252.12
SCHAFTOSIDEME774310NANA0.252.12
GLYCOURSODEOXYCHOLIC ACIDME773747NANA0.242.13
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-PHENETHOXY-TETRAHYDROPYRAN-3-YL]OXYTETRAHYDROPYRAN-3,4,5-TRIOLME773865NANA0.242.13
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINEME774304NANA0.242.13
(2S)-3-(4-HYDROXYPHENYL)-2-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]PROPIONIC ACIDME774013NANA0.242.13
2-[5-[3,4-DIHYDROXY-6-METHYL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-2-(8-HYDROXY-5^,7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2^-TETRAHYDROPYRAN]-16-YL)OXY-6-METHYL-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME774091NANA0.232.14
PYRIDOXINEME773778NANA0.232.15
(2R)-2-ACETAMIDO-3-[2,3,4-TRIS(OXIDANYL)BUTYLSULFANYL]PROPANOIC ACIDME774104NANA0.232.15
N-ACETYLTHREONINEME774085NANA0.232.15
N-PHENYLACETYLPHENYLALANINEME774016NANA0.501.87
UROCANIC ACIDME773775NANA0.501.87
PHENYLALANINEME773733NANA0.491.88
3.ALPHA.-GALACTOBIOSE-CH3ME774078NANA0.491.89
3-ISOCHROMANONEME774294NANA0.481.89
METHYL BETA-D-GALACTOSIDEME773756NANA0.481.89
3-DEHYDROSHIKIMATEME774147NANA0.441.88
2-(4,4-DIFLUOROCYCLOHEXYL)ACETIC ACIDME774312NANA0.471.90
CER 18:1;2O/20:4ME774362NANA0.461.91
CREATINEME773734NANA0.471.91
EPICATECHINME774088NANA0.471.91
4-HYDROXY-2-METHOXY-BENZALDEHYDEME774366NANA0.431.92
P-HYDROXYPHENYLACETIC ACIDME774372NANA0.431.91
5S-HETEME773991NANA0.451.92
DHAME773780NANA0.451.92
2-(4-HEXOXYPHENYL)ACETIC ACIDME774317NANA0.441.93
2-(ETHYLTHIO)-6-METHOXY-1H-BENZIMIDAZOLEME773879NANA0.451.93
(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 ACIDME774128NANA0.451.93
(2S,3R,4S,5S,6R)-2-[4-ALLYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME774142NANA0.362.01
(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-ONEME774131NANA0.372.01
N-ACETYLLEUCINEME773818NANA0.372.00
(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-ONEME773802NANA0.372.00
(2S,3R,4S,5S,6R)-2-[4-[(3R,3AS,6S,6AR)-3A-HYDROXY-3-(4-HYDROXY-3-METHOXY-PHENYL)-3,4,6,6A-TETRAHYDRO-1H-FURO[3,4-C]FURAN-6-YL]-2-METHOXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOLME773921NANA0.372.00
(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-ONEME773838NANA0.372.00
(2S)-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-ONEME774118NANA0.381.99
4-AMINOTETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACIDME774197NANA0.382.00
6-METHYL-2-METHYLOL-PYRIDIN-3-OLME774082NANA0.421.95
1,1-DIKETO-1,2-THIAZOLIDINE-3-CARBOXYLIC ACIDME773870NANA0.431.94
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4H-CHROMEN-4-ONEME774137NANA0.431.95
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACIDME773764NANA0.401.98
GINKGOLIC ACIDME774234NANA0.391.98
TAURINEME773821NANA0.391.98
3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACIDME773900NANA0.411.97
3-HYDROXYDODECANOIC ACIDME774043NANA0.411.96
(2R,3R,3AR,6S,6AR)-2,3,6-TRIHYDROXY-3,3A,6,6A-TETRAHYDRO-2H-FURO[3,2-B]FURAN-5-ONEME774323NANA2.180.19
THR TYRME774194NANA2.170.21
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACIDME774367NANA2.170.20
L-METHIONYL-L-THREONINEME773986NANA2.170.20
FORMYLANTHRANILIC ACIDME774021NANA2.130.24
2-[(4-METHYLBENZYL)THIO]ACETIC ACIDME774358NANA2.130.25
FAHFA 15:0/16:0ME774353NANA2.130.25
TEREPHTHALIC ACIDME773768NANA2.140.23
BETA-AMINOISOBUTYRIC-ACIDME773794NANA2.140.23
PHTHALIC ACIDME773820NANA2.140.23
(2R)-2-ACETAMIDOHEXANOIC ACIDME773968NANA2.150.22
SUCCINIC ACIDME773767NANA2.150.22
BENZOIC ACID [2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL] ESTERME774341NANA2.140.22
3,4-DIHYDROXYMANDELIC ACIDME774127NANA2.140.22
3,4-DIMETHOXYPHENOLME774148NANA2.140.22
ANSERINEME773784NANA2.060.31
FAMOTIDINEME773822NANA2.060.32
ETHANESULFONIC ACIDME773862NANA2.050.32
N-ARACHIDONOYL L-SERINEME773909NANA2.050.32
3-(5-FORMYL-2-HYDROXY-PHENOXY)-4-METHOXY-BENZOIC ACIDME774246NANA2.040.33
CIRSILIOLME773960NANA2.050.33
3-(3-HYDROXYPHENYL)PROPANOIC ACIDME773796NANA2.030.34
GUANOSINEME773787NANA2.030.34
(1-HYDROXYCYCLOPENTYL)(PHENYL)ACETIC ACIDME774308NANA2.020.33
2-(2-ACETAMIDOPHENOXY)ACETIC ACIDME773913NANA2.010.33
CAR(DC5:0(3ME))ME774289NANA2.070.30
ADIPIC ACIDME773816NANA2.070.30
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME774267NANA2.070.30
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACIDME774184NANA2.070.30
(2R)-2-[[(2S)-2-AMINO-3-METHYL-BUTANOYL]AMINO]OXYSUCCINIC ACIDME774006NANA2.090.28
(1R,9S,10S)-3,4-DIHYDROXY-5-ISOPROPYL-11,11-DIMETHYL-16-OXATETRACYCLO[7.5.2.01,10.02,7]HEXADECA-2,4,6-TRIENE-8,15-QUINONEME774354NANA2.090.29
3-CARBAZOL-9-YLPROPIONIC ACIDME774235NANA2.080.29
D-GALACTOPYRANURONIC ACIDME774256NANA2.080.29
4-HYDROXYBENZOIC ACID [7-METHYLOL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-5-YL] ESTERME774299NANA2.090.24
5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-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-CHROMONEME773895NANA2.110.27
5-(4-HYDROXYPENTYL)RESORCINOLME774090NANA2.360.01
(E,2S,3R)-5-(3-HYDROXY-2-METHYLOL-PHENYL)PENT-4-ENE-2,3-DIOLME774035NANA2.360.01
LUMICHROMEME773828NANA2.370.00
3,4-DIMETHYLBENZOIC ACIDME774074NANA2.370.01
LITHOCHOLIC ACIDME773803NANA2.370.01
3,4-BIS[(3-HYDROXYPHENYL)METHYL]OXOLAN-2-ONEME773940NANA2.350.02
FAHFA 4:0/18:0ME774280NANA2.350.03
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACIDME774102NANA2.340.03
12-KETODEOXYCHOLIC ACIDME773876NANA2.340.04
SALICYLIC ACIDME773824NANA2.340.04
2-(3^,3^-DIMETHYL-6-NITRO-SPIRO[CHROMENE-2,2^-INDOLINE]-1^-YL)ETHANOLME774279NANA2.330.04
4-[(5R,10S,13R,17R)-3-KETO-10,13-DIMETHYL-1,2,4,5,6,7,8,9,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACIDME773992NANA2.330.04
CER 18:0;2O/17:0;(3OH)ME774278NANA2.300.07
2-(2-NITROPHENOXY)PROPIONIC ACIDME774032NANA2.300.07
(4E,6E)-3-(3-KETO-3-METHOXY-PROPYL)-2-METHYLOL-DECA-4,6-DIENOIC ACIDME774095NANA2.300.07
CHENODEOXYCHOLIC ACIDME773801NANA2.300.08
URIDINEME773737NANA2.300.08
CER 17:0;2O/17:0;(3OH)ME774333NANA2.290.09
CER 19:0;2O/17:0;(3OH)ME774318NANA2.290.09
5-[[(2R,3S,4S,5R,6R)-6-ETHOXY-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]METHOXY]-3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-PENTANOIC ACIDME774216NANA2.280.10
ACESULFAMEME774225NANA2.270.10
3-[[(E)-3-(1H-INDOL-3-YL)ACRYLOYL]AMINO]BENZAMIDEME773948NANA2.260.11
1-(2-METHYL-3-SULFONIO-PROPANOYL)PYRROLIDINE-2-CARBOXYLATEME773740NANA2.260.11
2-[(1-HYDROXYETHYLIDENE)AMINO]OCTANOIC ACIDME773973NANA2.260.11
TRAUMATIC ACIDME773779NANA2.250.12
(2R)-3-HYDROXY-2-(SALICYLOYLAMINO)PROPIONIC ACIDME774141NANA2.250.12
CYTIDINEME773808NANA2.250.12
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-CARBOXYPYRROLIDINO]-3-KETO-2-METHYL-PROPYL]DISULFANYL]-2-METHYL-PROPANOYL]PROLINEME774384NANA2.260.12
4-HYDROXYHIPPURIC ACIDME774240NANA2.260.12
DODECANEDIOIC ACIDME773806NANA2.220.13
N-ACETYLTYROSINEME773728NANA2.250.13
1-(2-METHOXY-6-OXIDANYL-PHENYL)ETHANONEME774355NANA2.240.13
1-(4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)-5-METHYL-PYRIMIDINE-2,4-QUINONEME773757NANA2.240.13
2-[(1Z)-5-FLUORO-1-[(4-METHANESULFONYLPHENYL)METHYLIDENE]-2-METHYL-1H-INDEN-3-YL]ACETIC ACIDME774313NANA2.230.14
L-ISOLEUCYL-L-ISOLEUCINEME773844NANA2.240.14
THEOPHYLLINEME773827NANA2.200.18
(4AR)-5-HYDROXY-7-ISOPROPYL-6-METHOXY-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACIDME774116NANA2.200.18
DEOXYCHOLIC ACIDME773772NANA2.200.18
ALPHA-D-GALACTOPYRANOSYL-(1->3)-D-GALACTOSEME774107NANA2.230.15
2,6-DIHYDROXY-4-METHYL-BENZOIC ACIDME774224NANA2.220.15
3-[4-METHOXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]PROPIONIC ACIDME774019NANA2.220.15
2-OXALOBENZOIC ACIDME774303NANA2.220.16
2,4-DICHLORO-5-(DIMETHYLSULFAMOYL)BENZOIC ACIDME773857NANA2.210.16
DEOXYURIDINEME773782NANA2.210.16
FAHFA 16:0/18:2ME773967NANA1.650.73
(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 ACIDME774277NANA1.660.72
L-VALYL-L-THREONINEME773925NANA1.660.72
L-TRYPTOPHYL-L-LEUCINEME774029NANA1.650.72
2,3-DIHYDRO-1,4-BENZODIOXIN-3-CARBOXYLIC ACIDME773932NANA1.650.72
L-SERYL-L-LEUCINEME774051NANA1.650.72
3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTERME774165NANA1.650.71
QUINOLINE-2,8-DIOLME774250NANA1.650.71
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLEME773850NANA1.660.70
4-(1-BUTYLHEPTYL)BESYLIC ACIDME773903NANA1.670.70
2,4,6-TRIHYDROXYBENZOIC ACIDME773950NANA1.680.70
FAHFA 4:0/16:0ME774361NANA1.680.70
2,3-DIMETHYLBESYLIC ACIDME774252NANA1.670.68
1-FORMYLPROLINEME773885NANA1.680.68
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACIDME774198NANA1.680.69
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACIDME773984NANA1.680.69
L-TRYPTOPHYL-L-THREONINEME774223NANA1.640.74
PICEATANNOLME773863NANA1.630.75
3,5-DIHYDROXY-4-METHYL-BENZOIC ACIDME773996NANA1.620.75
3-INDOLEPROPIONIC ACIDME773751NANA1.620.75
1-METHYLGUANINEME774125NANA1.620.76
L-TYROSYL-L-PROLINEME774186NANA1.610.76
L-HISTIDYL-L-ISOLEUCINEME773953NANA1.610.77
L-ISOLEUCYL-L-SERINEME774157NANA1.600.77
FAHFA 20:3/20:2ME774337NANA1.600.77
4-KETODODECANEDIOIC ACIDME773930NANA1.600.77
2-AMINO-3-[(CARBOXYMETHYL)SULFANYL]PROPANOIC ACIDME773745NANA1.600.77
3-[(1E,3E)-HEPTA-1,3-DIENYL]GLUTARIC ACIDME774346NANA1.600.77
2-METHYL-4-NITRO-BENZOIC ACIDME774220NANA1.600.78
FAHFA 4:0/18:1ME774287NANA1.600.78
(E)-4-HYDROXYNON-2-ENOIC ACIDME774133NANA1.590.79
GLYCYL-L-PHENYLALANYL-L-PHENYLALANINEME773904NANA1.580.80
2-[CARBOXYMETHYL(2-HYDROXYETHYL)AMINO]ACETIC ACIDME773983NANA1.660.55
2-KETOGLUTARIC ACID DIETHYL ESTERME774316NANA1.700.67
4-ACETAMIDOBENZOIC ACIDME774099NANA1.700.67
2,3-DIKETOINDOLINE-7-CARBOXYLIC ACIDME774136NANA1.690.68
5-HYDROXY-2-(4-HYDROXYPHENYL)-7-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(3R,4R,5R)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXYMETHYL]-2-OXANYL]OXY]-1-BENZOPYRAN-4-ONEME773908NANA1.700.68
GLY-LEUME773736NANA1.700.68
GLY-VALME773805NANA1.710.67
10-NITROOLEIC ACIDME774201NANA1.710.66
LEU GLY LEUME773946NANA1.710.66
4-FORMYL-2-HYDROXYBENZOIC ACIDME773979NANA1.720.65
LEU GLY GLYME774191NANA1.720.66
L-VALYL-L-VALINEME773999NANA1.720.66
L-THREONYL-L-VALINEME773869NANA1.770.61
N-ACETYLASPARTIC ACIDME773789NANA1.760.61
PENCICLOVIRME773761NANA1.740.64
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOLME773788NANA1.730.64
3-(2-HYDROXYPHENYL)PROPANOIC ACIDME773868NANA1.730.64
5-[(2S,4R)-4-HYDROXY-5-KETO-1-METHYL-PYRROLIDIN-2-YL]NICOTINIC ACIDME774257NANA1.750.62
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACIDME774343NANA1.750.63
THREONINEME773720NANA1.740.63
L-ASPARAGINYL-L-LEUCINEME773945NANA1.740.63
GLYCYLGLYCYL-L-LEUCINEME774213NANA1.740.63
CYCLOHEXANE-1,3-DICARBOXYLIC ACIDME774208NANA1.740.63
2-AMINO-5-HYDROXY-BENZOIC ACIDME773947NANA1.740.63
(2R)-2-AMINOBUTANEDIOIC ACIDME773731NANA1.740.63
2-HYDROXYBUTANEDIOIC ACIDME773725NANA1.720.61
4-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-2,3-DIHYDROXY-2-METHYL-BUTYRIC ACIDME774138NANA1.710.63
NICOTINIC ACIDME773792NANA1.710.63
4-(6-KETO-2-METHYL-PYRAN-3-YL)BUTYRIC ACIDME774335NANA1.640.37
2,3-DIKETOINDOLINE-5-CARBOXYLIC ACIDME774348NANA1.950.42
SALICYLURIC ACIDME774072NANA1.950.43
CER 18:0;2O/16:0;(3OH)ME774314NANA1.930.44
(E)-2,7-DIMETHYL-8-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-4-DECENEDIOIC ACIDME774115NANA1.930.43
N-[1-(1H-BENZIMIDAZOL-2-YL)ETHYL]BENZENESULFONAMIDEME774271NANA1.940.43
SULFURIC ACID [(1R)-1-[(8R,9S,10R,13S,14S,17R)-17-HYDROXY-3-KETO-10,13-DIMETHYL-2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL] ESTERME773952NANA1.940.44
1-(DIMETHYLCARBAMOYL)NIPECOTIC ACIDME773847NANA1.900.47
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID METHYL ESTERME774047NANA1.930.45
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACIDME773962NANA1.930.45
N-[9-[4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-6-OXO-3H-PURIN-2-YL]-2-METHYL-PROPANAMIDEME774144NANA1.920.45
L-ASPARAGINYL-L-VALINEME774002NANA1.920.45
2-PROPYLGLUTARIC ACIDME773955NANA1.920.45
FAHFA 20:0/20:0ME774357NANA1.920.45
CORTISOL 21-SULFATEME773977NANA1.920.46
DEHYDROEPIANDROSTERONE SULFATEME773880NANA1.910.46
3-BROMO-2-CHLORO-6-FLUORO-BENZOIC ACIDME773851NANA1.910.46
4-HYDROXY-3-(3-METHYLBUT-2-EN-1-YL)BENZOIC ACIDME774012NANA1.910.46
FAHFA 17:0/18:0ME774295NANA1.980.40
THR VAL LEUME773848NANA1.980.40
L-TYROSYL-L-PHENYLALANINEME773864NANA1.960.41
L-LEUCYL-L-THREONINEME774025NANA1.970.40
3-PHENYL-1-[2,4,6-TRIHYDROXY-3,5-BIS[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]PHENYL]PROPAN-1-ONEME774070NANA1.970.41
2-[3-[3-HYDROXY-4-(4-HYDROXYPHENYL)-2,5-DIMETHOXY-PHENYL]-5-KETO-2H-FURAN-2-YL]ACETIC ACIDME774272NANA1.970.41
(2E,4E,7R)-11-[(2R,3R)-3-(HYDROXYMETHYL)-4-OXOOXETAN-2-YL]-3,5,7-TRIMETHYLUNDECA-2,4-DIENOIC ACIDME774322NANA1.970.41
N-(2-HYDROXYPHENYL)ACETAMIDEME773832NANA1.970.36
L-LEUCYL-L-ASPARAGINEME774039NANA1.990.38
2,4-DIKETO-5-METHYL-1H-PYRIMIDINE-6-CARBOXYLIC ACIDME774171NANA2.000.37
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONEME773831NANA2.010.37
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACIDME773958NANA2.010.36
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACIDME774222NANA2.020.36
SULFURIC ACID [(8R,9S,10R,13S,14S,17S)-3-KETO-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL] ESTERME773922NANA1.790.58
QUINOLINIC ACIDME773749NANA1.780.59
2-HYDROXYBENZENE-1,3-DICARBOXYLIC ACIDME774204NANA1.780.59
L-METHIONINE S-OXIDEME774100NANA1.780.59
L-SERYL-L-VALINEME773959NANA1.790.59
L-VALYL-L-SERINEME774151NANA1.790.59
L-THREONYL-L-LEUCINEME773852NANA1.810.57
TRYPTOPHANME773795NANA1.810.56
3,4-DIHYDROXY-5-METHOXYBENZOIC ACIDME774003NANA1.800.58
N-ACETYL-D-TRYPTOPHANME773739NANA1.800.57
L-TYROSYL-L-LEUCINEME773839NANA1.800.57
MGDG O-18:2_16:0ME774325NANA1.800.57
L-PHENYLALANYL-L-ASPARAGINEME773858NANA1.850.53
ILE-GLYME774160NANA1.830.54
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACIDME774332NANA1.840.53
THR TRPME773985NANA1.840.53
6-OXO-OCTADECANOIC ACIDME774338NANA1.840.54
HYDROCHLOROTHIAZIDEME773766NANA1.840.54
CARGLUMIC ACIDME773774NANA1.880.48
N-METHYL-7H-PURIN-6-AMINEME773732NANA1.880.49
2-HYDROXY-4-METHOXY-6-METHYL-BENZOIC ACID (7-HYDROXY-8-KETO-7-METHYL-3-PROPYL-5,6-DIHYDRO-1H-ISOCHROMEN-6-YL) ESTERME774330NANA1.870.51
ALA PROME774200NANA1.870.50
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACIDME773951NANA1.870.50
2-(2,5-DIKETOTETRAHYDROFURAN-3-YL)ACETIC ACIDME774028NANA1.870.50
L-PHENYLALANYL-L-ASPARTIC ACIDME773941NANA1.860.51
(2S,3R)-4-METHYLENE-5-OXO-2-PROPYL-3-OXOLANECARBOXYLIC ACIDME774350NANA1.860.51
3-HYDROXYPHENYLACETIC ACIDME773912NANA1.860.51
AMIFOSTINEME773975NANA1.860.52
N-ACETYLGLUTAMIC ACIDME774126NANA1.860.52
1-(2-HYDROXYPHENYL)-3-PHENYLPROPANE-1,3-DIONEME774321NANA0.240.36
FAHFA 3:0/20:0ME773866NANA0.720.66
GLYCERO-TETRULOSEME774172NANA0.510.66
3,4-DIHYDROXYBENZALDEHYDEME774292NANA0.790.07
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACIDME774255NANA1.070.51
5-FORMYL-2-HYDROXY-3-METHYL-BENZOIC ACIDME774253NANA1.170.52
(2S)-2-[(1R)-1-CARBOXYUNDECYL]-5-KETO-TETRAHYDROFURAN-2-CARBOXYLIC ACIDME774155NANA1.320.72
4-(1-PROPYLHEPTYL)BESYLIC ACIDME774048NANA1.290.85
LEVULINIC ACIDME773762NANA1.330.87
2-(3-METHYLBENZYL)SUCCINIC ACIDME774324NANA1.490.79
1-(2-FURFURYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACIDME774053NANA1.520.86
PENTANE-1,2,3,4,5-PENTOLME773754NANA1.520.85
N-AMIDINO-L-GLUTAMATEME774129NANA1.520.85
(1S,4AS,5S,6S,7R,7AS)-5,6,7-TRIHYDROXY-7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID METHYL ESTERME773929NANA1.520.85
ERYTHRITOLME774170NANA1.520.85
5-[(2R,3S,4S)-4,6-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]TETRAHYDROPYRAN-3-YL]VALERIC ACIDME774015NANA1.530.85
GLUTAMIC ACIDME773814NANA1.530.84
OXOGLUTARIC ACIDME773770NANA1.530.84
4-BENZOYLOXYBENZOIC ACIDME774326NANA1.500.85
ISOSAKURANETINME773933NANA1.510.86
5-HYDROXY-2-(2-HYDROXY-6-METHOXY-4-METHYL-BENZOYL)-3-METHOXY-BENZOIC ACID METHYL ESTERME774370NANA1.510.86
9S-HPOTREME774344NANA1.510.86
ATORVASTATINME774215NANA1.510.87
(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-DIHYDROXY-2,15-DIMETHYL-5-OXOTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADECAN-14-YL]PENTANOIC ACIDME774066NANA1.500.87
AMINOSALICYLIC ACIDME773817NANA1.500.87
4-ETHYL-5-HYDROXY-3,5-DIMETHYL-FURAN-2-ONEME774368NANA1.540.79
7-METHOXY-2-OXO-1H-QUINOLINE-3-CARBOXALDEHYDEME774363NANA1.550.79
2-ACETAMIDO-4-(METHYLSULFANYL)BUTANOIC ACIDME773823NANA1.560.81
(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 ACIDME773981NANA1.560.81
2-METHYLPROPIONIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHYL ESTERME773911NANA1.550.82
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACIDME773892NANA1.550.82
3-(6-AMINO-9H-PURIN-9-YL)PROPANOIC ACIDME774120NANA1.540.82
4-OXODECANEDIOIC ACIDME774214NANA1.540.82
PSEUDOURIDINEME773791NANA1.540.84
CHOLESTEROL SULFATEME773724NANA1.550.83
L-ASPARAGINYL-L-PHENYLALANINEME774071NANA1.540.83
ALPHA-D-GALACTOPYRANURONOSYL-(1->4)-D-GALACTOPYRANURONIC ACIDME773956NANA1.540.83
6-O-FERULOYLCATALPOLME774342NANA1.540.83
(2R,3R,4S,5S)-2,3,4,5-TETRAHYDROXYHEXANALME774092NANA1.540.83
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACIDME773988NANA1.540.83
4-METHOXYBENZOIC ACIDME774380NANA1.410.88
(2S)-2-AMINO-3-(1-FORMYLINDOL-3-YL)PROPIONIC ACIDME774302NANA1.490.89
5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONEME774379NANA1.470.90
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACIDME774377NANA1.450.92
15-HETREME773963NANA1.460.92
STEARIDONIC ACIDME773972NANA1.460.92
2-AMINO-5-CHLORO-4-METHYL-BESYLIC ACIDME774192NANA1.460.91
PREGNENOLONE SULFATEME773888NANA1.460.91
ETHYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATEME774195NANA1.410.93
1H-PYRROLE-3,4-DICARBOXYLIC ACIDME773969NANA1.420.95
4-HYDROXY LAURIC ACIDME774176NANA1.420.95
PALMITIC ACID [2-[2-AMINOETHOXY(HYDROXY)PHOSPHORYL]OXY-3-HEXADECANOYLOXY-PROPYL] ESTERME774076NANA1.430.95
SULFURIC ACID [(3S,5S,8R,9S,10S,13S,14S,17S)-17-ACETYL-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTERME774036NANA1.430.95
SULFURIC ACID [(2R,4R,5R)-5-AMINO-3,4,6-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTERME774042NANA1.440.93
3-(4-HYDROXYPHENYL)PROPANOIC ACIDME774056NANA1.440.93
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDEME773990NANA1.440.93
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPANOIC ACIDME774199NANA1.430.93
(2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-ENOIC ACIDME773924NANA1.430.94
5-(HYDROXYMETHYL)-2,4-DIMETHYLPYRIDIN-3-OLME773995NANA1.430.94
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACIDME774347NANA1.380.95
L-HISTIDYL-L-PROLINEME774022NANA1.410.97
3-AMINO-2-HYDROXY-5-SULFO-BENZOIC ACIDME774239NANA1.410.96
FAHFA 20:1/20:0ME774284NANA1.410.96
N-(4-HYDROXYPHENYL)GLYCINEME774202NANA1.390.97
4-PYRIDOXIC ACIDME773943NANA1.400.98
L-TRYPTOPHYL-L-PROLINEME773899NANA1.400.98
2-HYDROXY-3-METHYLBUTANOIC ACIDME773786NANA1.290.98
3-(3-HYDROXY-4-METHOXYPHENYL)PROPANOIC ACIDME774248NANA1.331.01
METHIONIC ACIDME774073NANA1.380.99
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACIDME774038NANA1.381.00
(2R,3R,4R)-2,3,5-TRIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-VALERALDEHYDEME774150NANA1.381.00
L-ASPARAGINYL-L-PROLINEME773915NANA1.371.00
3-SUCCINOYLPYRIDINEME774296NANA1.371.00
(1R,2R,3R,4R,5R,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOLME773730NANA1.371.00
(2S,3S,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-3,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-{[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXAN-4-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOLME773841NANA1.371.00
1,3,7-TRIMETHYLURIC ACIDME773860NANA1.341.03
(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHATEME774075NANA1.351.03
12-HYDROXYJASMONIC ACIDME774140NANA1.361.02
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDEME774059NANA1.361.02
(2R,3S,4S,5R,6R)-2-METHYLOL-6-[[(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(1R)-4-(3-HYDROXYBUTYL)-3,5,5-TRIMETHYL-CYCLOHEX-3-EN-1-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOLME774297NANA1.351.02
4-OXO-HEXANOIC ACIDME773872NANA1.351.02
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACIDME773954NANA1.371.01
4-METHYL-1H-BENZIMIDAZOLE-2-THIOLME774162NANA1.361.01
OCTYL HYDROGEN SULFATEME774178NANA1.361.01
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACIDME774113NANA0.950.84
3-HYDROXYBENZOIC ACID METHYL ESTERME774375NANA0.890.89
PA 16:0_22:4ME773874NANA0.850.87
3-(4-HYDROXYPHENYL)-3-KETO-PROPIONIC ACIDME773938NANA0.980.93
ETHOXY-HYDROXY-METHYL-THIOXO-PHOSPHORANEME774218NANA1.080.94
GLUCONIC ACIDME773798NANA1.301.08
6-HYDROXYNICOTINIC ACIDME773727NANA1.291.08
(Z)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(ACETOXYMETHYL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]METHYL ESTERME774381NANA1.291.08
COPROCHOLIC ACIDME773873NANA1.301.07
FEXOFENADINEME774345NANA1.311.07
2,3-DIHYDROXY-4-METHOXYBENZOIC ACIDME774226NANA1.321.05
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACIDME773750NANA1.301.05
KETOLEUCINEME773726NANA1.301.06
METHIONINEME773743NANA1.231.15
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACIDME774247NANA1.221.16
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACIDME774263NANA1.211.16
2-[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXY-3-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYRIC ACID [4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL] ESTERME774306NANA1.211.16
KETOISOVALERIC ACIDME774106NANA1.231.09
2-(3-KETO-4H-1,4-BENZOXAZIN-2-YL)ACETIC ACIDME773916NANA1.251.13
PGF2BETAME774097NANA1.251.13
L-THREONYL-L-PROLINEME774114NANA1.251.12
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACIDME773971NANA1.251.12
[(2R)-3-HYDROXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATEME774205NANA1.241.14
TOPIRAMATEME773993NANA1.241.13
FAHFA 18:3/18:2ME774291NANA1.241.13
N-ACETYLHISTIDINEME773989NANA1.241.13
KYNURENIC ACIDME773753NANA1.261.12
3-KETO-4H-QUINOXALINE-2-CARBOXYLIC ACID ETHYL ESTERME774309NANA1.271.11
8-HYDROXY-5-QUINOLINECARBOXYLIC ACIDME773970NANA1.261.11
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACIDME774334NANA1.261.11
5-[(Z)-NONADEC-10-ENYL]RESORCINOLME773998NANA1.261.11
(2S,3R,4S,5R)-OXANE-2,3,4,5-TETROLME773804NANA1.271.10
4-KETOPIMELIC ACIDME774161NANA1.271.10
INDOLE-3-CARBOXYLIC ACIDME773769NANA1.271.09
(2S,3R)-3-HYDROXYPYRROLIDINIUM-2-CARBOXYLATEME773846NANA1.281.09
3-(CARBOXYMETHYL)BENZOIC ACIDME774112NANA1.281.09
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACIDME773881NANA1.111.11
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATEME774282NANA0.991.10
9-HYDROXY-NONANOIC ACIDME773834NANA1.011.10
4-DODECYLBENZENE-1-SULFONIC ACIDME774005NANA0.961.18
SULFURIC ACID LAURYL ESTERME774311NANA1.031.23
VANYLGLYCOLME773902NANA1.041.18
(+)-8,11,13-TOTARA-TRIEN-13-OLME774244NANA0.961.31
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATEME773840NANA1.041.32
5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDEME774014NANA1.051.33
3-SULFOBENZOIC ACIDME774111NANA1.051.33
1-AMINO-9,10-DIKETO-4-[3-(2-SULFOXYETHYLSULFONYL)ANILINO]ANTHRACENE-2-SULFONIC ACIDME774183NANA1.051.33
(2R,3R,4S,5S,6R)-2-[(2E)-6-HYDROXY-2,6-DIMETHYL-OCTA-2,7-DIENOXY]-6-[[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOLME774307NANA1.051.33
FAHFA 3:0/23:0ME774158NANA1.041.33
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-CARBOXAMIDEME774300NANA1.041.33
1-METHYLXANTHINEME774044NANA1.041.33
4-[5-(6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTOXY]-4-KETO-BUTYRIC ACIDME774328NANA1.041.33
CITRULLINEME773799NANA1.061.31
3-SULFOPROPANOIC ACIDME774079NANA1.061.32
2-[4,5-DIHYDROXY-6-METHYLOL-2-(4,5,6-TRIHYDROXY-2-METHYLOL-TETRAHYDROPYRAN-3-YL)OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOLME774149NANA1.051.32
ADGGA 20:1_20:0_20:1ME774245NANA1.051.32
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACIDME773898NANA1.031.34
(1R,3R,4S,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACIDME774374NANA1.031.35
CORTISONEME773781NANA1.031.35
2-(BENZYLTHIO)-6-METHYL-1H-BENZIMIDAZOLEME774187NANA1.021.35
FAHFA 24:1/24:0ME774122NANA1.021.35
[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATEME773920NANA1.011.36
9-[(9Z)-OCTADEC-9-ENOYLOXY]OCTADECANOIC ACIDME774329NANA1.011.36
3-(PHOSPHONOOXY)PROPANE-1,2-DIYL DITETRADECANOATEME774081NANA0.991.38
3-[(2Z,5Z)-2-[[3-(2-CARBOXYETHYL)-5-[(Z)-(5-KETO-4-METHYL-3-VINYL-3-PYRROLIN-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[(5-KETO-3-METHYL-4-VINYL-PYRROL-2-YL)METHYLENE]-4-METHYL-3-PYRROLIN-3-YL]PROPIONIC ACIDME774124NANA1.001.37
5-FORMYL-2-HYDROXY-BESYLIC ACIDME774166NANA1.001.37
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACIDME773842NANA1.191.19
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONEME774305NANA1.201.18
3,5-DIOXO-4-PROPANOYLCYCLOHEXANECARBOXYLIC ACIDME773854NANA1.191.18
(3S,6S)-3-(4-HYDROXYBENZYL)-6-METHYLOL-PIPERAZINE-2,5-QUINONEME773867NANA1.181.20
L-PHENYLALANYL-L-GLUTAMIC ACIDME773982NANA1.181.20
6-AMINOPYRIDINE-3-CARBOXYLIC ACIDME774236NANA1.171.19
OXOADIPIC ACIDME773744NANA1.171.19
3,4,5-TRIMETHOXYPHENOLME774188NANA1.121.19
GLUTARIC ACIDME773758NANA1.141.23
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOLME774146NANA1.151.23
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONEME773910NANA1.151.22
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOIC ACIDME774228NANA1.151.22
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME774349NANA1.151.22
2-AMINO-3-METHOXYBENZOIC ACIDME774153NANA1.151.20
2-METHYLHIPPURIC ACIDME773825NANA1.161.21
(3R,4S,5R)-OXANE-2,3,4,5-TETROLME774098NANA1.101.26
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOLME773785NANA1.101.27
(2S)-3-(ALPHA-D-GALACTOPYRANOSYLOXY)PROPANE-1,2-DIYL DIHEXADECANOATEME773884NANA1.111.27
FORMONONETINME773755NANA1.111.27
METHYLSUCCINIC ACIDME773819NANA1.121.25
3-HYDROXY-2-METHYL-BENZOIC ACIDME774130NANA1.121.25
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME774320NANA1.121.25
2-HYDROXY-2-(PHENYLFORMAMIDO)ACETIC ACIDME773917NANA1.131.23
VAL GLY VALME774219NANA1.131.24
2-AMINO-5-[[2-(CARBOXYMETHYLAMINO)-2-KETO-1-(SULFOMETHYL)ETHYL]AMINO]-5-KETO-VALERIC ACIDME774105NANA1.131.24
7-OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACIDME773926NANA1.131.24
BETA-GENTIOBIOSEME773890NANA1.041.28
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACILME774340NANA1.091.28
ETHYLMALONIC ACIDME773809NANA1.091.28
TRANS-FERULIC ACIDME774000NANA1.081.29
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDEME773997NANA1.081.29
ADGGA 20:1_20:0_20:0ME774054NANA1.081.29
2-CARBAMOYLNICOTINIC ACIDME773886NANA1.081.29
2-OXO-4-METHYLTHIOBUTANOIC ACIDME774152NANA1.081.29
[2-HYDROXY-3-[(E)-OCTADEC-9-ENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATEME774373NANA1.081.30
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACIDME774221NANA1.071.30
(2S)-2-FORMAMIDO-4-(METHYLSULFANYL)BUTANOIC ACIDME773793NANA1.071.30
(3S,4R,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYOXOLAN-2-ONEME774154NANA0.781.56
XANTHURENIC ACIDME773742NANA0.791.55
4-(CYCLOPENTOXY)BENZOIC ACIDME774061NANA0.781.60
5-[(2-CHLOROACETYL)AMINO]-2-HYDROXY-BENZOIC ACIDME774190NANA0.781.60
2-METHOXYBENZENE-1,4-DIOLME774011NANA0.791.59
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDEME774261NANA0.781.59
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDEME774040NANA0.781.59
(4AS,6AS,6BR,10S,12AR)-10-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 ACIDME774037NANA0.781.59
2-HYDROXYPENTANEDIOIC ACIDME773942NANA0.781.59
(2S)-2-[(2S,3R,4R)-3,4-DIHYDROXY-5-OXOOXOLAN-2-YL]-2-HYDROXYACETIC ACIDME774209NANA0.781.59
3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACIDME774266NANA0.811.57
ADGGA 18:1_20:3_20:4ME774067NANA0.801.57
2-[(10Z)-HEPTADEC-10-EN-1-YL]-6-HYDROXYBENZOIC ACIDME774034NANA0.801.58
3,5,7-TRIHYDROXY-2-(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)-4H-CHROMEN-4-ONEME774068NANA0.801.58
HEXCER 17:1;2O/17:1;OME774270NANA0.831.55
(2S,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2S,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANALME773843NANA0.831.54
1,7-DIMETHYLURIC ACIDME774058NANA0.831.54
(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-HEXANALME773889NANA0.831.54
HEXCER 16:2;2O/18:0;OME774260NANA0.821.56
(3R,4R,5R)-4,5-DIGALLOYLOXY-3-HYDROXY-CYCLOHEXENE-1-CARBOXYLIC ACIDME774356NANA0.821.55
2-HYDROXY-2-METHYLBUTANEDIOIC ACIDME774210NANA0.821.55
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACIDME773893NANA0.821.55
2-(ISOBUTYLAMINO)-2-KETO-ACETIC ACIDME774001NANA0.841.53
SYRINGIC ACIDME773760NANA0.841.53
FAHFA 3:0/22:0ME774185NANA0.851.52
THREOSEME774231NANA0.851.52
(2S)-2-[[(2S)-2-AMINO-4-METHYL-PENTANOYL]AMINO]SUCCINIC ACIDME773896NANA0.861.51
HEXCER 19:0;2O/15:1;OME774331NANA0.861.52
GALACTURONIC ACIDME773949NANA0.881.39
CIS-ACONITIC ACIDME773752NANA0.961.37
12(13)EP-9-KODEME774339NANA0.951.42
SINAPIC ACIDME774327NANA0.961.41
THREONIC ACIDME773763NANA0.961.41
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUMME774351NANA0.971.40
(3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2,3,5-TRIOLME774069NANA0.981.39
FAHFA 16:0/3:0ME774101NANA0.891.48
3-HYDROXYMETHYLGLUTARIC ACIDME774060NANA0.901.48
5-ACETYLAMINO-6-AMINO-3-METHYLURACILME774093NANA0.901.48
2-[HYDROXY-[(2R)-2-HYDROXY-3-STEAROYLOXY-PROPOXY]PHOSPHORYL]OXYETHYL-TRIMETHYL-AMMONIUMME774293NANA0.871.50
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONEME774063NANA0.871.50
FAHFA 18:2/18:1ME774285NANA0.881.49
ISOBUTYRYLGLYCINEME773882NANA0.881.49
SULFOACETIC ACIDME773835NANA0.941.43
2-[(3-AMMONIO-1-OXOPROPYL)AMINO]-4-METHYLPENTANOATEME774233NANA0.941.43
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACIDME773907NANA0.941.43
SUCROSEME773735NANA0.941.44
3,4-DIMETHYLBESYLIC ACIDME774206NANA0.941.44
N-ACETYL-D-PHENYLALANINEME773729NANA0.941.44
4-ACETAMIDOBUTANOIC ACIDME773811NANA0.931.44
ISOVALERYLGLYCINEME773830NANA0.931.44
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACIDME774196NANA0.911.44
CITRACONIC ACIDME773934NANA0.901.43
ITACONIC ACIDME773776NANA0.911.46
3-METHOXY-4-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-BENZOIC ACIDME774298NANA0.911.46
FAHFA 22:4/22:3ME774283NANA0.911.46
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACIDME773800NANA0.901.47
1-OXIDOPYRIDIN-1-IUM-2-CARBOXYLIC ACIDME773906NANA0.911.47
3ALPHA-HYDROXY-5ALPHA-ANDROSTAN-17BETA-YL BETA-D-GLUCOPYRANOSIDURONIC ACIDME774238NANA0.911.47
3-HYDROXY-5-KETO-3-METHYL-5-[4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL]OXY-VALERIC ACIDME774254NANA0.931.45
NARIRUTINME773944NANA0.931.45
5-NONADECYLBENZENE-1,3-DIOLME774094NANA0.921.46
2-(6-HYDROXYHEXYL)-3-METHYLENE-SUCCINIC ACIDME774273NANA0.921.46
3,6-BIS(4-HYDROXY-3-METHOXYPHENYL)-HEXAHYDROFURO[3,4-C]FURAN-1,4-DIONEME773891NANA0.921.46
CHLOROTHIAZIDEME773966NANA0.921.45
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACIDME773901NANA0.921.45
4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLIC ACIDME773859NANA0.921.45
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTERME774274NANA0.921.45
(3R,4S,5R)-3,4,5,6-TETRAKIS(OXIDANYL)-2-OXIDANYLIDENE-HEXANOIC ACIDME774179NANA0.921.45
CITRIC ACIDME773771NANA0.511.82
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACIDME774203NANA0.551.83
N-ACETYLVALINEME773957NANA0.541.83
FAHFA 24:1/22:0ME773919NANA0.521.84
ALPHA-N-PHENYLACETYLGLUTAMINEME773759NANA0.541.84
GAMMA-TOCOPHEROLME774117NANA0.531.84
2-ACETAMIDO-2-DEOXY-D-GALACTITOLME773897NANA0.531.84
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACIDME774227NANA0.531.84
4-HYDROXY-BUTYRIC ACIDME774145NANA0.581.79
2,3-DIHYDROXY-2-METHYLBUTANOIC ACIDME773837NANA0.571.81
(R)-PANTOIC ACIDME774077NANA0.571.80
2-HYDOXYBUTYRIC ACIDME773833NANA0.591.78
(1S,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACIDME773877NANA0.601.78
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACIDME773748NANA0.601.78
(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDEME774259NANA0.631.75
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXAN-3-YL]OXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOLME774027NANA0.621.75
PROTOCATECHUIC ACIDME773826NANA0.621.75
CATECHIN 7-O-APIOFURANOSIDEME774080NANA0.611.77
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACIDME774275NANA0.621.76
2-HYDROXY-2-METHYL-BUTYRIC ACIDME774033NANA0.611.76
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACIDME774360NANA0.611.76
3-ETHOXY-4-HYDROXYBENZALDEHYDEME774269NANA0.551.65
2-HYDROXY-3-METHOXYBENZALDEHYDEME773974NANA0.601.66
PINORESINOLME774290NANA0.631.63
N-[(2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]ACETAMIDEME774265NANA0.761.61
CALYCOSINME774251NANA0.751.62
(4S)-4-AMINO-5-HYDROXY-VALERIC ACIDME773978NANA0.751.62
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACIDME774045NANA0.751.62
(2E,4E)-5-(3,8-DIHYDROXY-7-KETO-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTAN-8-YL)-3-METHYL-PENTA-2,4-DIENOIC ACIDME774301NANA0.751.62
PHENYLACETYLGLYCINEME773810NANA0.731.64
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)VALERIC ACIDME773722NANA0.741.64
8-[(9Z)-HEXADEC-9-ENOYLOXY]HEXADECANOIC ACIDME774352NANA0.741.64
5ALPHA-DIHYDROTESTOSTERONE SULFATEME774009NANA0.731.65
HEXCER 16:0;2O/18:1;OME774258NANA0.731.65
1-METHYLADENOSINEME773746NANA0.721.66
PANTETHEINEME774382NANA0.721.65
PINITOLME773738NANA0.721.65
(2S)-2-AMINO-2-ETHYL-GLUTARIC ACIDME774103NANA0.701.68
TYROSINEME773790NANA0.701.67
(2R)-3-{[(2,3-DIHYDROXYPROPOXY)(HYDROXY)PHOSPHORYL]OXY}-2-HYDROXYPROPYL HEXADECANOATEME774268NANA0.701.67
4,4,4-TRIFLUORO-3-HYDROXY-3-PHENYL-BUTYRIC ACIDME774378NANA0.701.67
LPC(14:0)ME774364NANA0.691.68
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-2,3,5,6-TETRAHYDROXYHEXANALME774010NANA0.691.68
FAHFA 20:4/18:1ME774336NANA0.691.68
FAHFA 4:0/24:1ME774017NANA0.691.69
GALACTITOLME773741NANA0.681.69
1,3,4-TRIHYDROXY-5-[(E)-3-[2-(4-HYDROXY-3-METHOXY-PHENYL)-7-METHOXY-3-METHYLOL-COUMARAN-5-YL]ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACIDME774286NANA0.671.70
L-PROLYL-L-GLUTAMINEME774143NANA0.661.72
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACIDME774135NANA0.651.72
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACIDME774288NANA0.651.72
2-HYDROXY-1-[(3R,5S,8S,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]ETHANONEME773836NANA0.651.72
3-CHLORO-6-METHYL-BENZOTHIOPHENE-2-CARBOXYLIC ACIDME774004NANA0.291.32
2-HYDROXY-4-METHOXY-BENZALDEHYDEME774207NANA0.471.10
4-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-2-NAPHTHOIC ACIDME774383NANA0.641.13

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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