Clustering data with hclust algorithm for (Study ST003736)

HILIC NEGATIVE ION MODE (Analysis AN006131)
MetaboliteStructureF1F2
1-(5-Bromopyrimidin-2-yl)-3-piperidinolME9783450.901.10
14,15-DHET-d11ME9789910.791.21
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxadiazoleME9789591.100.90
4^-HydroxywarfarinME9786380.991.01
3-(2-Hydroxyphenyl)propanoic acidME9785360.951.05
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acidME9789600.911.09
(-)-3,4-Dihydro-3-hydroxy-8-methoxy-3-methylbenz(a)anthracene-1,7,12(2H)-trioneME9787451.090.91
12(13)Ep-9-KODEME9789930.931.07
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethyleneME9783990.991.01
1,2-Didecanoyl-sn-glycero-3-phosphocholineME9785901.030.97
3,4,5-Trifluorobenzoic acidME9787391.050.95
2-OxosuberateME9783291.160.84
2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acidME9784900.941.06
4-Hydroxy-2-methylquinolineME9784581.010.99
(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneME9784111.570.43
1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acidME9787301.110.89
4-Fluoro-3-nitrobenzotrifluorideME9785790.991.01
10-DeoxymethynolideME9783721.040.96
2-Methyl-3-(pyrimidin-2-YL)propanoic acidME9783700.941.06
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acidME9786000.961.04
[(2S,3S,4S,5R,6R)-6-[(2S)-2,3-Di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acidME9787981.360.64
[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl phosphono hydrogen phosphateME9788001.160.84
4-(3-Hydroxybutyl)phenolME9784120.981.02
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuranME9787551.230.77
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoateME9789511.300.70
1,2,5-Oxadiazole-3,4-dicarboxylic acidME9785411.870.13
(2S-3S)-versiconal hemiacetalME9790081.140.86
2,4-Di-tert-butylphenolME9783311.001.00
2,3,4,5-Tetrahydroxypentanoic acidME9787281.070.93
2-Methyl-2-(methyldithio)propanalME9784230.941.06
4,4^,7^-Trimethoxy-1,1^-biphenanthrene-2,2^,7-triolME9789540.951.05
4-Chloro-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidineME9783511.010.99
1,14-Dibromo-3,6,9,12-tetraoxatetradecaneME9784760.891.11
2-Phenylethyl D-glucopyranosideME9789690.771.23
2-Oxopropyl-CoMME9789701.100.90
2-Oxophytanic acidME9786511.020.98
3-tert-Butyl-4-hydroxyanisoleME9787411.080.92
13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acidME9789920.451.55
1-[(2-Aminoethyl)sulfanyl]-4-bromobenzeneME9784131.050.95
[3-[2-Hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulateME9787951.420.58
[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acidME9787960.951.05
3-Piperazin-1-ylthiolane 1,1-dioxideME9787600.711.29
4,4^-Methylenebis(2-methylaniline)ME9783651.210.79
1,2,3-Tris(chloromethoxy)propaneME9785701.001.00
4-(Chloromethyl)-2-(4-methylphenyl)-1,3-thiazoleME9785880.861.14
(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxypropanoateME9790111.280.72
3-(1H-benzimidazol-2-yl)propanehydrazideME9787100.961.04
(2R,6S,7R,9R,12S,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-oneME9790120.811.19
4-Chloro-3-sulfamoylbenzoic acidME9787421.240.76
4-Chloro-L-phenylalanineME9789500.991.01
1,1-Dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethyleneME9790050.991.01
1,2,4,5,7,8-HexathionaneME9783731.090.91
[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoateME9788011.140.86
2-O-(alpha-D-glucopyranosyl)-D-glyceric acidME9789720.921.08
3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-oneME9787060.971.03
3-Hydroxytetradecanoic acidME9786661.110.89
3-(Imidazol-4-yl)-2-oxopropyl phosphate(2-)ME9783181.310.69
3-Mercaptopyruvic acidME9786351.010.99
1,3-Diazaspiro[4.6]undecane-2,4-dioneME9784070.821.18
19-OxoandrostenedioneME9783271.930.07
1,7-Bis(4-hydroxyphenyl)-3-heptanoneME9787311.150.85
2-Keto-6-acetamidocaproateME9789730.041.96
1-cyclohexyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)thioureaME9789970.861.14
17-O-AcetylnorajmalineME9789881.060.94
1D-1-O-Methyl-myo-inositolME9785401.020.98
2-HydroxyquinolineME9784681.060.94
1-Docosanoyl-glycero-3-phosphoethanolamineME9790001.430.57
1-O-Sinapoyl-beta-D-glucoseME9789981.160.84
[(1R,3S,4R,8R,9E,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoateME9786231.670.33
(1^S,5^S)-averufinME9790200.921.08
2,4-DinitrophenolME9789840.981.02
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoateME9788021.040.96
2-Ethylbutanoic acidME9789751.010.99
[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoateME9788030.861.14
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylureaME9783380.881.12
1,2,3,5-TetrahydroxybenzeneME9784430.901.10
3-Hydroxy-2-naphthoic acidME9783410.361.64
4-Hydroxyandrostenedione glucuronideME9787770.841.16
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylateME9790101.420.58
4-Methoxycinnamic acidME9783390.911.09
3-Indolebutyric acidME9787260.901.10
3-Hydroxymandelic acidME9786850.991.01
2-S-CysteinyldopaME9786290.711.29
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambdachromen-1-yliumME9789610.831.17
11,12,14-Trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olideME9786640.811.19
3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoic acidME9789580.881.12
2,5-Dimethyl-3-(methyldithio)furanME9784530.961.04
(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoateME9790140.921.08
3-Hydroxyisovaleric acidME9784491.090.91
2-[(1R,3S)-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[g]isochromen-3-yl]acetateME9789670.911.09
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acidME9789650.251.75
1-(5-Iodopyridin-2-yl)piperazineME9786520.891.11
15(S)-FluprostenolME9789890.591.41
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl selenono phosphateME9787991.190.81
(3S)-versiconol acetateME9784061.010.99
11-deoxy PGE1ME9785741.040.96
2,3-Epoxyaflatoxin B1ME9785561.040.96
1-Acetyl-3-monostearinME9790011.100.90
1-Octen-3-yl primeverosideME9786571.010.99
(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-olME9790171.150.85
1-Naphthylacetic acidME9783560.511.49
[2,3-Dichloro-4-(3-hydroxypropoxy)phenyl]-2-thienylmethanoneME9786440.801.20
2,3-Dimercaptosuccinic acidME9786080.971.03
1-Hydroxy-2-naphthoic acidME9789991.020.98
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-acetyloxy-2-methylbutanoateME9784630.951.05
2,5-Dimethyl-1,4-dithiane-2,5-diolME9784881.010.99
2-Amino-1,2-bis(p-chlorophenyl)ethanolME9789800.971.03
2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-oneME9789871.001.00
28-HomobrassinolideME9783691.110.89
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acidME9786541.510.49
1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propane-1,2-dioneME9790030.961.04
{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acidME9787830.751.25
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diolME9790180.951.05
14,15-Epoxyeicosa-5z-enoic acidME9789901.030.97
4-Chloro-5-sulfamoylanthranilic acidME9786050.881.12
2-O-alpha-mannosyl-D-glycerateME9789710.591.41
3-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzoic acidME9786650.991.01
2-Hydroxy-5-(thiophene-2-sulfonylamino)-benzoic acidME9785991.210.79
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-oneME9787610.861.14
2-chloro-N-(4-chlorophenyl)acetamideME9785970.991.01
[2-(Dimethoxymethyl)-1-heptenyl]benzeneME9783481.030.97
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diolME9786730.241.76
1-Eicosanoyl-sn-glycero-3-phosphocholineME9787641.200.80
(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranosideME9790191.060.94
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acidME9789660.981.02
2-[(4-Methylbenzyl)sulfanyl]anilineME9787201.110.89
2-Amino-3,5-dinitrothiopheneME9786601.090.91
(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olateME9790160.701.30
2-CaffeoylisocitrateME9789781.030.97
3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-oneME9786221.160.84
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acidME9785320.981.02
2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide potassium saltME9787030.871.13
2,4-Dichloro-5-[(cyclopropylamino)sulfonyl]benzoic acidME9786021.150.85
(20S)-Cholesta-5-ene-3beta,17,20-triolME9790151.070.93
2,4-ToluenediamineME9783371.001.00
2-[(4-Chlorophenyl)Sulfonyl]Acetic AcidME9785920.971.03
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thioureaME9789961.070.93
1-O-feruloyl-beta-D-glucoseME9784051.270.73
1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamideME9783831.070.93
12-Hydroxyjasmonic acidME9787170.971.03
4-Chloromethyl-2-(2-fluoro-phenyl)-5-methyl-oxazoleME9784270.991.01
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic AcidME9787220.821.18
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acidME9784470.891.11
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3^-1-azabicyclo[2.2.2]octane]ME9790130.991.01
10-methylbenzo[g]pteridine-2,4(3H,10H)-dioneME9785620.921.08
3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acidME9784170.821.18
10-Hydroxydecanoic acidME9789940.891.11
4,4^-SulfonyldiphenolME9789520.941.06
1,6-Bis(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diolME9790041.060.94
3-(2-Chloro-5-fluorophenyl)-3-oxopropionitrileME9783440.201.80
2-({[(4-Bromophenyl)sulfanyl]acetyl}amino)benzoic acidME9789810.911.09
2-(Acetylamino)-N-[2-(Piperidin-1-Yl)phenyl]-1,3-Thiazole-4-CarboxamideME9789820.711.29
2^-DeoxyguanosineME9783301.260.74
1-phosphatidyl-1D-myo-inositol 3-phosphateME9789951.001.00
2-(2-Thienylcarbonyl)benzoic acidME9785470.931.07
4-Bromo-n-propylbenzenesulfonamideME9785891.150.85
(1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acidME9786631.120.88
2,3-Dimethyl-6-geranylgeranyl-1,4-benzoquinolME9789860.901.10
2-[(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanolME9785051.070.93
2^-DeoxycytidineME9783361.120.88
2-ThiophenecarboxaldehydeME9789680.971.03
1H-imidazole-4,5-dicarbohydrazideME9784970.851.15
2,3^-BipyridineME9784731.100.90
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indoleME9790021.070.93
3-carboxy-2,3-dihydroxypropanoateME9789561.001.00
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphateME9787920.971.03
4,4,4-Trifluorobutyric AcidME9785640.601.40
3,3-Bis(bromomethyl)-1-tosylazetidineME9789631.090.91
4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfonamideME9785020.921.08
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((methylthio)methyl)-ME9783580.671.33
4-Bromo-2-{[(3,5-dichlorophenyl)amino]methyl}phenolME9786131.220.78
2,5-Bis(trifluoromethyl)benzenesulfonamideME9783351.070.93
2-Amino-5-chloromuconateME9789790.871.13
2-dehydro-D-gluconic acidME9784281.001.00
2-Chloro-4-biphenylolME9786431.010.99
2-Dodecylbenzenesulfonic acidME9789760.831.17
2,4-Dihydroxyhept-2-enedioic acidME9789850.991.01
4-amino-N-methyl-N-phenylbenzenesulfonamideME9784411.030.97
3-Hexadecyl-4-methoxy-5-methyloxolan-2-oneME9789571.060.94
2-(4-nitrobenzoyl)-N-phenylhydrazinecarboxamideME9789831.090.91
2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanoneME9784941.020.98
2-Bromo-5-methylthiazoleME9785591.150.85
2C-Methyl-D-erythritol 2,4-cyclodiphosphateME9787120.931.07
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acidME9790090.991.01
(2S,3S,4S,5R,6S)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidME9784041.250.75
1-MethylxanthineME9784520.981.02
2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-oneME9786871.270.73
3,4,5-trihydroxy-6-({11-hydroxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),4,10,14(19),15,17-heptaen-15-yl}oxy)oxane-2-carboxylic acidME9789620.871.13
2,3,3^,4,5-PentachlorobiphenylME9784081.001.00
2-(Methylsulfanyl)-1-phenylethan-1-oneME9785001.140.86
1,3-Bis(4-bromophenyl)thioureaME9786590.811.19
2-O-(3,5-Dimethoxy-4-hydroxycinnamoyl)-L-malic acidME9783860.901.10
3-{[(3-Methyl-1,2-Oxazol-5-Yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-A]pyridineME9789551.010.99
4,4^-Diamidino-1,5-diphenoxypentane dihydrochlorideME9789531.040.96
4-ChlorochalconeME9783331.040.96
1-(4-Fluorophenyl)piperazineME9786490.911.09
4-Fumarylacetoacetic acidME9786211.001.00
2-DeoxystreptidineME9789770.401.60
2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazaniumME9789640.971.03
2-Hydroxyoctadecanoic acidME9789741.090.91
3-Hydroxydodecanoic acidME9786740.031.97
4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-oneME9786890.711.29
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methylphenyl)-ME9785800.931.07
4,5-Dihydroxynaphthalene-2,7-disulfonic acidME9787041.160.84

Factors:

F1Sample date:3 day | | Group:T-G3
F2Sample date:9 day | | Group:T-G9
Data matrix
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