Clustering data with hclust algorithm for (Study ST000693)

Reversed phase POSITIVE ION MODE (Analysis AN001072)
MetaboliteStructureF1F2F3
1-METHYLNICOTINAMIDE (CAS# ); M+ME194244NA1.090.84
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ME194253NA1.210.82
CELLOBIOSE (CAS# 528-50-7); (M+NA)+ME194355NA1.160.80
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ME194245NA0.891.17
BETAINE (CAS# 107-43-7); (M+NA)+ME194342NA1.030.96
BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ME194339NA0.781.11
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ME194349NA0.831.17
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ME194402NA0.971.03
CREATININE (CAS# 60-27-5); (M+NA)+ME194377NA0.871.13
ADENINE (CAS# 73-24-5); (M+H)+ME194313NA0.971.04
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ME194249NA0.871.04
DUMP (CAS# 964-26-1); (M+K)+ME194409NA1.090.95
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ME194380NA1.100.90
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ME194415NA1.120.53
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ME194266NA0.801.20
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ME194401NA1.110.78
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ME194400NA1.001.00
D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ME194389NA0.761.19
DGDP (CAS# 653-63-4); (M+H)+ME194407NA1.180.82
1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+ME194243NA0.981.03
CORTICOSTERONE (CAS# 50-22-6); (M+H)+ME194372NA0.811.06
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]ME194308NA1.220.75
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ME194300NA1.500.50
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]ME194395NA1.150.83
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]ME194336NA1.080.67
BETA-ALANINE (CAS# 107-95-9); (M+H)+ME194338NA1.350.38
AZELAIC ACID (CAS# 123-99-9); (M+NA)+ME194337NA1.120.87
BETAINE (CAS# 107-43-7); (M+H)+ME194341NA1.030.95
DECANOATE (CAS# 334-48-5); (2M+NA)+ME194398NA1.350.65
DEOXYURIDINE (CAS# 951-78-0); (M+H)+ME194403NA1.110.58
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ME194388NA0.971.04
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]ME194332NA0.871.15
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]ME194360NA1.220.76
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ME194254NA1.030.97
CYTOSINE (CAS# 71-30-7); (M+H)+ME194385NA0.511.37
DGMP (CAS# 902-04-5); (M+H)+ME194408NA0.561.49
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ME194256NA1.330.63
CHOLINE (CAS# 62-49-7); M+ME194362NA1.040.96
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ME194413NA1.030.96
ASPARAGINE (CAS# 70-47-3); (M+NA)+ME194334NA2.170.22
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ME194345NA1.070.86
CITRULLINE (CAS# 372-75-8); (M+NA)+ME194371NA1.090.72
D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+ME194393NA0.761.19
BILIVERDIN (CAS# 114-25-0); (M+H)+ME194343NA0.941.08
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]ME194381NA0.751.25
D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ME194390NA0.961.05
CALCIDIOL (CAS# 19356-17-3); (M+NA)+ME194353NA0.551.45
D-ORNITHINE (CAS# 348-66-3); (M+H)+ME194394NA0.801.20
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ME194309NA1.050.98
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ME194340NA1.160.80
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ME194363NA0.851.15
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ME194365NA1.010.99
CHOLATE (CAS# 81-25-4); (M+NA)+ME194359NA1.440.52
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ME194387NA0.971.03
ARABINOSE (CAS# 147-81-9); (M+NA)+ME194331NA0.971.03
DAMP (CAS# 653-63-4); (M+H)+ME194396NA1.230.81
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]ME194325NA1.070.94
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ME194242NA1.100.94
CHOLATE (CAS# 81-25-4); (2M+H)+ME194356NA1.410.18
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ME194241NA0.851.15
ALLANTOIN (CAS# 97-59-6); (M+H)+ME194323NA0.991.01
ASPARAGINE (CAS# 70-47-3); (M+H)+ME194333NA0.981.03
DEBRISOQUIN (CAS# 581-88-4); (M+H)+ME194397NA0.951.05
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ME194271NA0.881.07
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ME194285NA1.220.75
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ME194291NA1.180.74
AZELAIC ACID (CAS# 123-99-9); (M+H)+ME194335NA1.120.76
ELAIDIC ACID (CAS# 112-79-8); (M+H)+ME194412NA1.010.99
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ME194366NA1.060.93
CITRULLINE (CAS# 372-75-8); (M+H)+ME194370NA1.090.87
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]ME194246NA1.160.92
CAFFEINE (CAS# 58-08-2); (M+NA)+ME194351NA1.060.81
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ME194347NA0.711.15
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ME194373NA0.751.28
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ME194269NA1.220.69
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ME194364NA0.821.36
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ME194262NA1.011.00
CARNOSINE (CAS# 305-84-0); (M+H)+ME194354NA0.891.15
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4]ME194361NA1.840.58
2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+ME194261NA0.701.15
CAFFEINE (CAS# 58-08-2); (M+H)+ME194350NA1.080.90
D-LYXOSE (CAS# 1114-34-7); (M+NA)+ME194391NA1.001.00
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ME194374NA0.751.74
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ME194248NA1.190.81
CREATINE (CAS# 57-00-1); (M+H)+ME194376NA0.931.17
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+ME194392NA0.961.05
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ME194255NA1.310.58
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ME194327NA0.941.06
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ME194346NA0.961.04
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ME194251NA1.210.77
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ME194270NA1.020.99
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ME194250NA0.751.28
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ME194286NA0.641.18
CITRATE (CAS# 77-92-9); (M+NA)+ME194369NA1.490.51
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ME194263NA1.060.91
2^-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ME194260NA0.991.01
ALANINE (CAS# 56-41-7); (M+H)+ME194322NA0.821.27
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ME194265NA0.901.19
ADP-RIBOSE (CAS# ); (M+NA)+ME194320NA0.841.16
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ME194301NA0.981.03
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ME194305NA0.451.07
ABRINE (CAS# 526-31-8); (M+H)+ME194311NA0.751.25
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]ME194267NA1.520.74
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ME194277NA1.140.90
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ME194272NA1.220.73
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+ME194279NA0.871.20
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ME194283NA0.801.20
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ME194247NA0.931.08
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]ME194273NA1.250.51
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ME194252NA1.100.89
AHBA (CAS# 76045-71-1); (M+H)+ME194321NA0.601.40
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O]ME194292NA0.681.20
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ME194293NA1.490.51
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ME194306NA0.851.19
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ME194284NA1.230.90
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ME194316NA1.250.72
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ME194289NA1.210.36
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ME194275NA1.020.98
4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+ME194290NA0.591.25
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ME194302NA1.940.06
ADP-RIBOSE (CAS# ); (M+H)+ME194318NA0.871.23
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ME194304NA0.331.22
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ME194317NA0.801.20
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ME194298NA1.050.95
ACETYLCHOLINE (CAS# 51-84-3); M+ME194312NA1.110.88
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ME194379NA1.100.90
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ME194299NA1.070.93
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ME194287NA0.981.05
ADENOSINE 5^-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ME194315NA0.931.06

Factors:

F1DIET:-
F2DIET:HFWD
F3DIET:HFWD + La/Ca
Data matrix
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