Clustering data with hclust algorithm for (Study ST003302)

HILIC POSITIVE ION MODE (Analysis AN005411)
MetaboliteStructureF1F2F3
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDEME865992NA0.163.83
2-ACETAMIDO-2-DEOXY-D-GALACTITOLME865983NA0.893.11
2-(DIETHYLAMINO)ETHAN-1-OLME865875NA0.743.23
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOLME865919NA3.930.01
6,8,9-TRIBENZOXY-2,4,10-TRIOXATRICYCLO[3.3.1.13,7]DECANEME866009NA3.990.01
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDEME865876NA3.990.01
4-({[1-(2-AMINOPHENYL)-3-METHYLBUTYL]-C-HYDROXYCARBONIMIDOYL}METHYL)-2-ETHOXYBENZOIC ACIDME865940NA3.990.01
ACETIC ACID (5^,7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-TETRAHYDROPYRAN]-16-YL) ESTERME865926NA3.980.01
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATEME865943NA3.980.01
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONEME865973NA3.980.01
(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-DIOLME865976NA3.980.01
(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 ACIDME865959NA3.970.01
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINEME865889NA3.970.01
2-BENZYLMALONIC ACID DIETHYL ESTERME865904NA3.970.01
1-PHENYLHEX-1-YN-3-OLME865898NA3.970.02
N,N-BIS(PHENYLMETHYL)-N^-PROP-2-ENYLCARBAMIMIDOTHIOIC ACIDME865906NA3.980.02
5^-METHYLTHIOADENOSINEME866019NA3.980.02
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOLME865902NA3.980.02
2-(DIBENZYLCARBAMOYL)BENZOIC ACIDME865938NA3.980.02
2-BENZAMIDO-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLIC ACIDME865885NA3.950.05
4-(4-BROMOPHENYL)-2,5-DIMETHYL-THIAZOLEME865912NA3.950.05
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDEME865987NA3.950.02
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] ESTERME865936NA3.960.04
TRIGONELLINEME865867NA3.960.03
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDEME865928NA3.960.03
(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-OLME865944NA3.960.03
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTERME865972NA3.960.03
PENTAETHYLENE GLYCOLME865991NA3.740.18
2,3-DIMETHYL-4-NITRO-1-OXIDO-PYRIDIN-1-IUMME865879NA3.760.21
(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-DIOLME865948NA3.770.22
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACIDME865877NA3.690.13
HORDENINEME865918NA3.700.11
1-PHENYL-2-(PROPYLAMINO)PENTAN-1-ONEME865969NA3.750.11
HEXAETHYLENE GLYCOLME865989NA3.760.14
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONEME866001NA3.800.02
3,4-DIMETHYLBESYLIC ACIDME865966NA3.810.04
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINEME866013NA3.810.04
2-(O-TOLYL)AZEPANEME865981NA3.810.04
TRIS(2-BUTOXYETHYL) PHOSPHATEME865965NA3.760.02
2,6-DIMETHYL-4-(METHYLTHIO)PHENOLME865929NA3.770.05
DICYCLOHEXYLAMINEME865967NA3.780.04
ONDANSETRONME865891NA3.800.11
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTERME865947NA3.810.08
3-METHOXY-2-(3-METHYLBUT-2-ENYL)-5-PHENETHYL-PHENOLME865871NA3.840.07
4-AMINO-2-METHYL-BENZAMIDEME865907NA3.830.08
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATEME865957NA3.920.06
INDAN-2-YLAMINEME865924NA3.900.09
2-DIPHENYLPHOSPHORYLHYDROQUINONEME865923NA3.900.09
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOLME865956NA3.900.09
2-CHLORO-1-PHENOTHIAZIN-10-YL-PROPAN-1-ONEME865934NA3.900.09
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDEME865880NA3.830.17
2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLIC ACID (1,3-DIKETO-4,5,6,7-TETRAHYDROISOINDOL-2-YL)METHYL ESTERME865887NA3.840.11
TRIPHENYLPHOSPHINEME865955NA3.860.14
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OLME865927NA3.440.33
3-CHLORO-5,5-DIKETO-6-METHYL-BENZO[C][2,1]BENZOTHIAZEPIN-11-ONEME865954NA3.400.40
QUINOLIN-4-OLME865856NA3.460.51
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACIDME865892NA3.380.61
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTERME865970NA3.390.56
TETRAETHYLENE GLYCOLME866015NA3.380.54
N-NITROSOMETHYLETHYLAMINEME866011NA3.460.08
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACIDME865988NA3.640.36
ACEXAMIC ACIDME865962NA3.550.37
4-[(2-CHLOROACETYL)AMINO]BENZOIC ACID ISOPROPYL ESTERME865870NA3.570.39
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACIDME865960NA3.600.40
3-DIPHENYLPHOSPHORYLPROPIONIC ACIDME865937NA3.580.41
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OLME865908NA3.570.15
3,6,9,12,15-PENTAOXATRICOSAN-1-OLME865930NA3.680.23
(2E,6E,11E)-18-[2,6-BIS(OXIDANYLIDENE)PIPERIDIN-4-YL]-8-METHOXY-10,12,14-TRIMETHYL-9,13-BIS(OXIDANYL)-15-OXIDANYLIDENE-OCTADECA-2,6,11-TRIENOIC ACIDME865901NA3.610.28
METHYL(1-PHENYLETHYL)AMINEME865952NA3.610.23
DIETHYLHEXYL ADIPATEME866012NA3.050.11
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATEME865931NA2.790.43
BENALAXYLME865883NA2.690.39
(E)-3-[(1R,4S,7R,7AR)-1-HYDROXY-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACIDME865968NA2.480.51
SKF 91581ME865953NA2.530.73
N-(4-METHOXY-2-NITRO-PHENYL)ISONICOTINAMIDEME865910NA3.050.95
~{N}-METHYLOLNICOTINAMIDEME865993NA3.060.94
INOSINEME865864NA3.060.94
NICOTINAMIDE RIBOSIDEME865990NA3.060.94
PRAMOCAINEME865890NA2.921.01
5-(2-AMINOETHYL)-2-METHOXYPHENOLME865963NA2.971.02
DEOXYADENOSINEME865854NA3.010.99
2-(2-ETHYLPHENYL)ACETONITRILEME865922NA3.190.58
PHENYLALANINEME865837NA3.180.82
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACIDME865894NA3.180.82
[4-(AMINOMETHYL)PHENYL]METHANOLME866018NA3.180.82
5-DIPHENYLPHOSPHORYLVALERIC ACIDME865915NA3.230.76
PILOCARPINEME865857NA3.270.70
ADENINEME865843NA2.401.08
2-HYDROXYQUINOLINEME865921NA2.581.34
3-(2-HYDROXYPHENYL)PROPANOIC ACIDME865882NA2.571.36
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACIDME865874NA2.601.40
5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTERME865895NA2.641.35
2-(TRIBROMOMETHYLSULFONYL)PYRIDINEME865893NA2.611.36
NICOFIBRATEME865951NA2.621.36
3-CYCLOHEXYL-1,1-DIMETHYL-UREAME866008NA2.711.20
2-(2,6-DIMETHYLMORPHOLINO)ETHANOLME865958NA2.701.26
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATEME866010NA2.681.32
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLEME865980NA2.701.30
THIAMINEME865996NA2.701.29
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTERME865873NA2.771.09
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACIDME865903NA2.661.08
PPG.3ME865920NA2.581.14
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATEME865975NA0.951.84
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINEME866002NA1.051.55
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OLME865897NA0.791.60
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDEME865978NA0.912.48
LYSINEME865848NA1.402.60
TRIPHENYL PHOSPHATEME865971NA1.342.30
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOLME865886NA1.512.42
CAR(6:0)ME865961NA1.582.42
N-ACETYL-BETA-ALANINEME865997NA1.612.36
UROCANIC ACIDME865850NA1.612.38
1-(2,6-DIMETHYLPHENYL)-3-ETHYL-THIOUREAME865979NA1.561.64
2-AMINOETHYL-[2-[4-(2-AMINOETHYL)PIPERAZINO]ETHYL]AMINEME865888NA1.831.87
ARGININEME865852NA1.972.03
CYTOSINEME865855NA1.962.04
4-ACETAMIDOBUTANOIC ACIDME865865NA1.912.08
L-METHIONINE S-OXIDEME865946NA1.942.05
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACIDME865845NA1.932.07
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONEME865982NA1.932.07
PHENACYL(TRIPHENYL)PHOSPHONIUMME865878NA1.802.19
CYCLOHEXYL-(2-NITROPHENYL)AMINEME865933NA1.842.09
EDETIC ACIDME865914NA1.872.13
HYPOXANTHINEME865842NA1.862.14
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATEME865925NA2.171.83
CITRULLINEME865860NA2.081.85
4-[ACETYL(METHYL)AMINO]BENZOIC ACIDME865964NA2.131.86
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACIDME865900NA2.121.88
5-METHYLCYTOSINEME865851NA2.111.89
2-[(2-AMMONIOACETYL)AMINO]HEXANOATEME866022NA1.971.91
3-AMINOHEXANOIC ACIDME866023NA1.971.91
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDEME866007NA2.031.97
D-ASPARAGINEME865840NA2.021.98
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATEME865847NA1.982.00
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACIDME865913NA1.992.01
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATEME866003NA2.002.00
GLUTAMIC ACIDME865866NA1.991.99
N-ACETYLORNITHINEME865911NA2.031.91
N-ACETYLARGININEME865861NA2.081.92
N-ACETYLTHREONINEME866004NA2.091.91
SN-GLYCERO-3-PHOSPHOCHOLINEME865862NA2.081.91
DL-THREONINEME865836NA2.061.92
SERINEME865999NA2.061.94
CAR(3:0)ME865863NA2.061.94
HISTIDINEME865846NA2.061.94
CREATINEME865839NA2.051.95
D-GLUTAMINEME865868NA2.051.95
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONEME866016NA2.511.49
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATEME865909NA2.481.52
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATEME865884NA2.471.53
PYRIDOXALME865859NA2.471.53
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONEME865916NA2.231.55
(Z)-2-OCTYLPENT-2-ENEDIOIC ACIDME865935NA2.231.55
TRYPTOPHANME865858NA2.341.65
ORNITHINEME865835NA2.391.60
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATEME866000NA2.381.62
7-METHYLGUANINEME865985NA2.381.62
CAR(4:0(3ME))ME865905NA2.231.77
CARNOSINEME865838NA2.211.78
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATEME865977NA2.301.70
1-METHYLADENOSINEME865844NA2.291.71
ADIPIC ACID DIHEXYL ESTERME865899NA2.291.71
CREATININEME865841NA2.281.72
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOLME865853NA2.271.73
1-METHYL NICOTINAMIDEME865849NA2.271.73
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OLME865939NA2.271.73
(4-METHYL-2,3,4,5-TETRAHYDROPYRIDIN-6-YL)AMINEME865986NA0.260.06
1-(4-PIPERIDYL)ETHANOLME865932NA0.050.03
SPHINGANINEME865941NA0.080.06
4-AMINOBUTYRIC ACID ETHYL ESTERME865998NA0.410.74
SPERMINEME866005NA0.510.51
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINEME865942NA0.061.33
2-(ETHYLAMINO)-1-PHENYL-PENTAN-1-ONEME865950NA0.271.09
CATHINONEME865945NA0.171.09
N-METHYLISOLEUCINEME865917NA0.970.97
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONEME865869NA0.860.12
5-AMINOHEXYLAMINEME866021NA0.830.23
1-ETHYLPIPERAZINEME866017NA1.060.66
1-(2,4-DIMETHYLPHENYL)-3-PROPYL-THIOUREAME865872NA1.200.36
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONEME866014NA1.200.47
2,2-DIMETHYLPIPERAZINEME866006NA1.961.03
VINYLPYRAZINEME865984NA1.981.04
N,N^-BIS(P-TOLYL)MALONAMIDEME865881NA2.210.15
[1-METHYL-2-(P-TOLYL)ETHYL]AMINEME865974NA2.050.44
METHYL[(3E)-4-(PYRIDIN-3-YL)BUT-3-EN-1-YL]AMINEME865994NA1.860.62
1-AMYLINDOLE-3-CARBOXYLIC ACIDME865896NA1.860.62
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONEME865949NA1.860.62
(3S,5R)-3-(METHYLAMINO)-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-OLME865995NA1.590.44
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANEME866020NA1.640.18

Factors:

F1Sample type:aCSF | Dialysate concentration:N/A
F2Sample type:Dialysate | Dialysate concentration:10x
F3Sample type:Dialysate | Dialysate concentration:1x
Data matrix
  logo