Data for LC-MS Based Approaches to Investigate Metabolomic Differences in the Urine of Young Women after Drinking Cranberry Juice or Apple Juice (Study ST000291)

(Analysis AN000464)

Values for each metabolite have been scaled by dividing by the mean across all factors

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

MetaboliteF1F2F3
10-Desacetyltaxuyunnanin C 1.0176 1.0653 0.9238
10-Hydroxydecanoic acid 0.6716 0.4700 1.8401
10-Oxodecanoate_1 1.2072 0.7408 1.0519
10-Oxodecanoate_2 1.0532 0.8251 1.1217
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione 1.0375 0.8271 1.1354
1,1-Dichloroethylene epoxide 1.2394 0.4973 1.2633
11-Hydroxycanthin-6-one 0.9185 1.0937 0.9878
11-O-Demethylpradimicinone I 1.0795 0.7441 1.1764
1-(1-Oxopropyl)-1H-imidazole 1.3283 0.9046 0.7671
1,2,3-Trihydroxybenzene_1 1.0567 0.8280 1.1153
1,2,3-Trihydroxybenzene_2 1.1483 0.8195 1.0321
1,2,3-Trihydroxybenzene_3 1.0507 1.2705 0.6788
1,2,6-Hexanetriol 0.9661 1.0883 0.9456
12alpha-Hydroxyamoorstatin 1.1421 0.8943 0.9636
1,2-Diamino-4-nitrobenzene_1 1.0899 0.8688 1.0413
1,2-Diamino-4-nitrobenzene_2 1.0225 0.8559 1.1216
1,2-Diamino-4-nitrobenzene_3 0.2252 0.3709 2.4039
1,2-Dihydrosantonin_1 1.1914 0.7437 1.0648
1,2-Dihydrosantonin_2 0.5509 0.9276 1.5215
1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one 1.8846 0.5147 0.6007
1,2-Dihydroxydibenzothiophene 1.8904 0.2830 0.8266
12-Hydroxydodecanoic acid_1 1.1738 0.7026 1.1236
12-Hydroxydodecanoic acid_2 0.8728 1.5478 0.6395
1,3,7-Trimethyluric acid 1.3386 0.9564 0.7020
1,3,8-Naphthalenertriol_1 1.1538 0.7188 1.1274
1,3,8-Naphthalenertriol_2 0.6336 1.2677 1.0987
1,3,8-Naphthalenertriol_3 0.7543 1.7463 0.4994
1,3-Dichloro-2-propanol 0.9257 1.1984 0.8759
1,4-Naphthoquinone 2.4483 0.3592 0.1925
1,5-Naphthalene diisocyanate 1.2529 0.3557 1.3914
1-(5^-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 1.2888 1.0246 0.6677
1-(5^-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide 0.8817 0.3789 1.7394
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate 0.8645 1.8901 0.3047
17beta-Methylestra-1,3,5(10)-trien-3-ol 1.0496 0.9310 1.0194
1,8-Diazacyclotetradecane-2,9-dione 0.9925 1.0190 0.9885
1^-Acetoxychavicol acetate_1 0.8086 0.6214 1.5700
1^-Acetoxychavicol acetate_2 1.0750 1.0537 0.8714
1-Aminocyclopropane-1-carboxylate_1 0.9948 0.8051 1.2001
1-Aminocyclopropane-1-carboxylate_2 0.9195 0.6987 1.3819
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1.1282 0.8503 1.0215
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate 1.2114 0.3416 1.4940
1-Methyladenosine 1.0982 0.8964 1.0054
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol_1 0.4238 2.2345 0.3417
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol_2 0.9939 0.6513 1.3548
1-Naphthaleneacetic acid sodium salt 1.1503 0.5753 1.2744
1-Octanal_1 1.0071 0.9896 1.0033
1-Octanal_2 1.0113 0.9751 1.0136
1-Octanal_3 0.8685 1.2001 0.9314
1-Octanal_4 1.0968 1.0972 0.8060
1-Phenyl-5-mercaptotetrazole 1.3282 0.6627 1.0090
1-Phenylethylamine 0.6457 0.5804 1.7739
1-Pyrenylsulfate_1 1.2293 0.7023 1.0684
1-Pyrenylsulfate_2 1.1271 1.1093 0.7636
1-Pyrroline-2-carboxylate 1.1450 0.8850 0.9700
(1-Ribosylimidazole)-4-acetate_1 1.0751 0.8973 1.0276
(1-Ribosylimidazole)-4-acetate_2 1.1021 0.9335 0.9644
(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate 0.8247 1.1240 1.0513
21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate 1.1284 0.9167 0.9549
2,2-Dichloro-1,1-ethanediol 1.0412 0.9458 1.0130
2-(2^-Methylthio)ethylmalic acid 0.8328 0.4947 1.6725
2,3,5-Trihydroxytoluene 1.0364 0.8686 1.0950
2,3,6-Trihydroxypyridine 1.1270 0.8910 0.9820
2,3-Dehydro-UWM6 1.1607 0.5364 1.5048
2,3-Dihydrothienamycin 1.0868 0.8918 1.0214
2,3-Dihydroxycyclopentaneundecanoic acid 1.2694 1.1657 0.5649
2,3-Dihydroxy-p-cumate_1 1.1156 0.8671 1.0173
2,3-Dihydroxy-p-cumate_2 1.1053 0.8797 1.0150
2,3-Dihydroxy-p-cumate_3 1.8180 0.6426 0.5394
2,3-Dimethylmaleate_1 1.1920 0.7913 1.0167
2,3-Dimethylmaleate_2 1.3407 0.7450 0.9143
2,3-Dimethylmaleate_3 1.1750 0.7564 1.0687
2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol 0.7896 0.1283 1.9276
2-(3^-Methylthio)propylmalic acid_1 1.0336 0.9141 1.0524
2-(3^-Methylthio)propylmalic acid_2 0.8873 0.9927 1.1200
2-(3^-Methylthio)propylmalic acid_3 0.9255 1.0430 1.0315
2-(3^-Methylthio)propylmalic acid_4 1.0038 1.0097 0.9864
2,4,6-Trihydroxybenzophenone 1.8952 0.2675 0.8374
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_1 1.1571 0.8565 0.9865
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_2 0.6089 1.9362 0.4549
2,4-DB 1.3395 0.9837 0.6502
2,4-Diamino-6-nitrotoluene 0.2279 0.4243 2.3477
2,4-Dihydroxypteridine 0.9957 0.8484 1.1559
2,4-Dinitrotoluene 0.8281 0.3516 1.8203
2,4-DP 1.3504 0.7629 0.8867
2,5-Dihydroxypyridine_1 0.9772 1.1362 0.8866
2,5-Dihydroxypyridine_2 0.9604 1.0664 0.9733
2,5-Dioxopentanoate_1 1.1681 0.8322 0.9997
2,5-Dioxopentanoate_2 0.8308 1.4842 0.6850
2,5-Furandicarboxylate_1 0.9389 1.1104 0.9507
2,5-Furandicarboxylate_2 0.8801 0.7561 1.3639
2,5-Furandicarboxylate_3 1.0848 0.9005 1.0148
2,5-Furandicarboxylate_4 1.2579 0.4759 1.2477
2-(6^-Methylthio)hexylmalic acid 0.8188 1.0516 1.1296
2,7-Anhydro-alpha-N-acetylneuraminic acid_1 1.0870 0.9023 1.0107
2,7-Anhydro-alpha-N-acetylneuraminic acid_2 0.9444 0.8826 1.1731
2-(Acetamidomethylene)succinate 0.9147 1.0503 1.0349
2-Aceto-2-hydroxybutanoate 0.9443 1.0409 1.0148
2-Acetoxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine 1.1466 0.8856 0.9678
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid 1.1895 0.9420 0.8685
2-Amino-4-chloro-4-pentenoic acid 1.2832 1.0427 0.6741
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine 1.0180 0.9455 1.0365
2-Amino-4-oxo-6-(1^,2^,3^-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin 0.8607 0.8816 1.2578
2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole 0.7913 0.3686 1.8400
2-Amino-5-chlorophenol 0.9921 1.2269 0.7810
2-Amino-5-phosphopentanoic acid 0.8736 1.1829 0.9434
2-Amino-9,10-epoxy-8-oxodecanoic acid 2.0635 0.0434 0.9641
2-Aminoadenosine 0.9736 0.7629 1.2635
2-Aminobenzenesulfonate 1.0216 0.9881 0.9903
2-Aminomuconate 0.9450 0.9118 1.1433
2-Aminomuconate semialdehyde 2.1809 0.7130 0.1061
2-Aminophenol_1 0.7825 1.2580 0.9595
2-Aminophenol_2 1.4159 0.6914 0.8927
2-Aminophenol_3 2.4296 0.2031 0.3673
2-deoxy-D-galactose (fructose/glucose) 0.9782 0.9385 1.0833
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 1.4109 0.9241 0.6650
2-Ethylhexyl phthalate_1 0.9920 1.0034 1.0045
2-Ethylhexyl phthalate_2 0.9945 1.0307 0.9748
2-Ethylhexyl phthalate_3 1.1808 0.8282 0.9910
2-Ethylhexyl phthalate_4 0.8033 1.4615 0.7353
2-Furoate 0.9073 0.9046 1.1880
2-Heptanone_1 1.0965 0.9845 0.9190
2-Heptanone_2 0.1107 0.2336 2.2090
2-Hydroxy-1,4-benzoquinone_1 1.5967 0.8757 0.5276
2-Hydroxy-1,4-benzoquinone_2 1.7441 0.8769 0.3790
2-Hydroxy-2,4-pentadienoate 1.1363 0.9474 0.9163
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate 1.2202 0.9318 0.8481
2-Hydroxycyclohexan-1-one_1 1.0082 1.0143 0.9775
2-Hydroxycyclohexan-1-one_2 1.0083 0.9902 1.0015
2-Hydroxycyclohexan-1-one_3 0.8022 0.8110 1.3868
2-Hydroxyethylphosphonate 1.4780 0.6416 0.8804
2-Hydroxyfelbamate_1 1.3303 0.8758 0.7940
2-Hydroxyfelbamate_2 1.2836 0.7292 0.9872
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 0.9455 1.3374 0.7171
2-Hydroxymethylclavam 1.5204 0.5757 0.9039
2-Hydroxymuconate semialdehyde_1 0.9801 1.1781 0.8418
2-Hydroxymuconate semialdehyde_2 0.7612 0.5366 1.7022
2-Iodophenol methyl ether 1.0608 0.8790 1.0601
2-Isopropylmaleate_1 1.0253 0.8780 1.0967
2-Isopropylmaleate_2 1.0529 0.9199 1.0272
2-Maleylacetate 1.3389 0.8041 0.8570
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 1.1195 0.5745 1.2275
2-Methyl-4-chlorophenoxybutyric acid 1.0885 0.6243 1.2872
2-Methylpropanamine 0.8828 1.2483 0.8689
2-Naphthol 1.0618 1.2292 0.7090
2-Naphthylamine 1.1072 0.7422 1.1507
2-Nitrofluorene 1.3289 0.4709 1.2003
2-Oxo-6-methylthiohexanoic acid 1.1057 0.8743 1.0200
2-Oxo-8-methylthiooctanoic acid 1.0036 0.5939 1.4025
2-Oxoadipate_1 1.2215 0.8558 0.9227
2-Oxoadipate_2 1.0383 1.2057 0.7560
2-Oxoadipate_3 0.9167 1.3072 0.7761
2-Oxobutanoate_1 1.1380 0.8334 1.0287
2-Oxobutanoate_2 0.9415 0.7506 1.3079
2-Oxoglutaramate 1.1312 0.8873 0.9815
2-Oxoglutarate 0.9463 1.0829 0.9709
2-Oxooctadecanoic acid_1 1.0029 0.9856 1.0115
2-Oxooctadecanoic acid_2 1.1366 0.8092 1.0542
2-Oxopropyl-CoM 1.1059 0.8516 1.0425
2-Oxosuberate_1 1.3492 0.7793 0.8715
2-Oxosuberate_2 1.1761 0.9249 0.8990
2-Pyridyl hydroxymethane sulfonic acid_1 1.4891 0.4831 1.0277
2-Pyridyl hydroxymethane sulfonic acid_2 0.7071 0.5483 1.7446
2-Thiophenesulfonamide 1.0097 0.9928 0.9975
2-trans,6-trans-Farnesal_1 1.2258 0.7874 0.9869
2-trans,6-trans-Farnesal_2 0.1788 0.2254 1.5898
2-trans,6-trans-Farnesal_3 0.9146 0.7466 1.3388
3-(2-Hydroxyphenyl)propanoate_1 0.9853 1.0289 0.9858
3-(2-Hydroxyphenyl)propanoate_2 1.0340 0.8789 1.0871
3-(2-Hydroxyphenyl)propanoate_3 0.9865 0.6080 1.4055
3-(2-Hydroxyphenyl)propanoate_4 0.0336 0.0233 2.9432
3-(3,4-Dichlorophenyl)-1-hydroxy-1-methylurea 0.8371 1.0917 1.0713
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate_1 0.9897 1.0109 0.9995
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate_2 1.1596 0.5790 1.2614
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate_3 1.2704 0.5281 1.2016
3,3^-Dimethoxybenzidine-4,4^-diisocyanate 0.7269 0.7117 1.5613
3,4-Dihydroxy-3,4-dihydro-9-fluorenone 0.9780 1.9420 0.0800
3,4-Dihydroxy-L-phenylalanine 1.1534 0.4914 1.3552
3,4-Dihydroxymandelate 1.2840 0.3060 1.3638
3,4-Dihydroxyphenylethyleneglycol 1.2275 0.9027 0.8698
3-(4-Hydroxyphenyl)lactate 0.8823 0.7824 1.3354
3-(4-Hydroxyphenyl)pyruvate_1 1.1051 0.9285 0.9664
3-(4-Hydroxyphenyl)pyruvate_2 1.2793 0.5121 1.2086
3-(4-Hydroxyphenyl)pyruvate_3 1.0944 0.9155 0.9901
3,4-Methylenedioxymethamphetamine 0.9819 1.0297 0.9884
3^,5^-Cyclic AMP 1.1722 0.8214 1.0064
3^,5^-Cyclic GMP 1.1868 0.8581 0.9551
3^,5^-Cyclic IMP 1.0501 0.8643 1.0856
3,5-Dichloro-4-hydroxyphenylpyruvate 1.4807 1.0062 0.3930
3,9-Dihydroxypterocarpan 0.9606 0.4274 1.5739
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1 1.0748 0.9115 1.0138
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2 0.6670 0.5367 1.7963
3-AMINOISOBUTANOATE 1.0433 0.9702 0.9864
(3-Arylcarbonyl)-alanine 0.2934 0.3667 2.3399
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one 1.0847 0.8452 1.0701
3-Butylidene-7-hydroxyphthalide_1 0.9978 0.9917 1.0105
3-Butylidene-7-hydroxyphthalide_2 1.1502 1.1451 0.7047
3-Butyn-1-ol 0.9208 0.9360 1.1431
3-Dehydroquinate_1 1.1453 0.8670 0.9877
3-Dehydroquinate_2 1.1642 0.8687 0.9670
3-Dehydroshikimate_1 1.1508 0.8444 1.0048
3-Dehydroshikimate_2 1.2163 0.8986 0.8851
3^-Demethylstaurosporine 0.7820 1.2941 0.9239
3-Dimethylallyl-4-hydroxymandelic acid 0.9460 0.6375 1.4165
3-(Dimethylamino)propyl benzoate 1.0522 0.9459 1.0019
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate 1.8829 0.4256 0.6694
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate 0.9109 0.6762 1.4129
3-Fluoro-1-(4-hydroxyphenyl)-1-propanone 0.9918 0.9904 1.0178
3-Fluoro-cis,cis-muconate 0.9935 1.0989 0.9076
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate_1 1.2529 0.7985 0.9485
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate_2 1.0074 0.7988 1.1938
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate_3 0.9794 0.9036 1.1114
3-Fluoro-D-alanine 1.5412 0.9456 0.5132
3-HYDROXY-3-METHYLGLUTARATE 1.1524 0.8068 1.0408
3-Hydroxyanthranilate 1.0573 0.7611 1.1816
3^^-Hydroxy-geranylhydroquinone 1.3889 0.8015 0.8096
3-Hydroxyhexobarbital_1 1.1796 0.8080 1.0124
3-Hydroxyhexobarbital_2 0.2394 2.5853 0.4017
3-Hydroxykynurenamine 0.9417 0.9698 1.0885
3-HYDROXYKYNURENINE 1.1435 0.7278 1.1287
3-Hydroxy-L-glutamate 0.2967 1.7983 0.9050
3-(Imidazol-4-yl)-2-oxopropyl phosphate_1 1.0169 0.9622 1.0209
3-(Imidazol-4-yl)-2-oxopropyl phosphate_2 1.2129 0.9510 0.8361
3-Isopropylcatechol 0.8397 0.4411 1.7192
3-Mercaptolactate 0.9215 0.5338 1.5447
3-Methoxybenzyl alcohol_1 1.1168 0.8915 0.9917
3-Methoxybenzyl alcohol_2 1.0390 0.9407 1.0204
3-Methoxybenzyl alcohol_3 0.6507 0.9383 1.4111
3-Methoxybenzyl alcohol_4 2.3590 0.3773 0.2637
3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol 0.8609 0.8373 1.3018
3-Methyl-2-oxobutanoic acid_1 1.0708 1.0606 0.8686
3-Methyl-2-oxobutanoic acid_2 0.7940 0.4654 1.7406
3-Methyladenine_1 1.0527 0.9188 1.0284
3-Methyladenine_2 1.0602 1.0060 0.9338
3-Methylbutanamine 0.9782 1.0201 1.0017
3-Methyl-cis,cis-hexadienedioate_1 1.2861 0.3420 1.3719
3-Methyl-cis,cis-hexadienedioate_2 0.1999 0.5446 2.2555
3-Methyleneoxindole_1 0.5691 0.4921 1.9388
3-Methyleneoxindole_2 1.1396 0.8027 1.0577
3-Methylguanine_1 1.0647 0.8940 1.0413
3-Methylguanine_2 1.1927 0.8735 0.9338
3-Methylguanine_3 1.1122 0.8312 1.0566
3-METHYLHISTAMINE 1.0885 0.9023 1.0092
3-Nitrofluoranthene 1.0566 0.6207 1.3227
3-Oxo-delta4-steroid 1.1308 0.9181 0.9511
3-Oxododecanoic acid_1 0.9955 0.9491 1.0554
3-Oxododecanoic acid_2 0.9803 0.9461 1.0736
3-Oxododecanoic acid_3 1.3026 0.6143 1.0830
3-Phosphonooxypyruvate 1.0021 0.9989 0.9989
(3S,5S)-Carbapenam-3-carboxylic acid_1 1.2374 0.7257 1.0369
(3S,5S)-Carbapenam-3-carboxylic acid_2 1.7062 0.3836 0.9102
(3S,5S)-Carbapenam-3-carboxylic acid_3 0.8452 0.8355 1.3193
3-Sulfocatechol 0.8075 0.8449 1.3476
3-Sulfomuconate 1.2345 0.7874 0.9780
3-UREIDOPROPIONATE 1.0361 0.9394 1.0245
4-(2-Aminophenyl)-2,4-dioxobutanoate_1 1.0318 0.7249 1.2433
4-(2-Aminophenyl)-2,4-dioxobutanoate_2 1.1328 0.9197 0.9475
4-(3-Methylbut-2-enyl)-L-tryptophan 2.1612 0.6049 0.2339
4^,5,6,7-Tetramethoxyflavone 1.1172 1.3063 0.5204
4,5-Methylenedioxy-6-hydroxyaurone_1 1.0448 0.6889 1.2662
4,5-Methylenedioxy-6-hydroxyaurone_2 0.0448 0.1740 2.7232
4-Acetamido-2-amino-6-nitrotoluene 1.0898 0.9204 0.9899
4-ACETAMIDOBUTANOATE 1.1067 0.8837 1.0096
4-Acetamidobutanoate_1 1.1293 0.8902 0.9804
4-Acetamidobutanoate_2 1.7121 0.9000 0.3879
4-Acetamidobutanoate_3 1.6456 0.6249 0.7295
4a-Hydroxytetrahydrobiopterin 1.0075 0.9600 1.0325
4-Amino-1-piperidinecarboxylic acid 0.8766 1.0138 1.1096
4-Amino-2-hydroxylamino-6-nitrotoluene 1.7718 0.7665 0.3610
4-Amino-4-deoxychorismate_1 1.0578 0.5120 1.4302
4-Amino-4-deoxychorismate_2 0.8180 1.0637 1.1183
4-Amino-4-deoxychorismate_3 2.2505 0.1800 0.5148
4-Amino-5-hydroxymethyl-2-methylpyrimidine_1 0.4298 2.2275 0.3427
4-Amino-5-hydroxymethyl-2-methylpyrimidine_2 1.1158 0.8762 1.0080
4-Amino-5-hydroxymethyl-2-methylpyrimidine_3 0.2494 2.5090 0.2416
4-Aminobiphenyl 0.9527 1.0641 0.9833
4-(beta-Acetylaminoethyl)imidazole_1 1.1285 1.0412 0.8303
4-(beta-Acetylaminoethyl)imidazole_2 0.2111 2.5269 0.2620
4-(beta-Acetylaminoethyl)imidazole_3 2.5874 0.3182 0.0944
4-Bromophenylthiourea_1 1.6669 0.4995 0.8336
4-Bromophenylthiourea_2 1.3290 1.2108 0.4837
4-Chlorobiphenyl 0.9526 0.9588 1.0885
4-Chlorophenoxyacetate 0.9521 1.0999 0.9481
4-COUMARATE 1.1533 0.9480 0.8987
4^-Demethyldeoxypodophyllotoxin 0.0739 0.0014 3.1244
4-Dimethylallyl-L-abrine 2.3235 0.3291 0.0703
4-Fluorocyclohexadiene-cis,cis-1,2-diol_1 1.1369 1.0517 0.8114
4-Fluorocyclohexadiene-cis,cis-1,2-diol_2 1.1190 0.8513 1.0297
4-GUANIDINOBUTANOATE 1.0306 0.9479 1.0214
4-Heptyloxybenzoic acid_1 1.2472 0.6743 1.0785
4-Heptyloxybenzoic acid_2 1.2726 0.9311 0.7963
4-Heptyloxyphenol_1 1.0039 1.0024 0.9936
4-Heptyloxyphenol_2 0.9786 1.0147 1.0068
4-Heptyloxyphenol_3 0.9457 0.8162 1.2381
4-Heptyloxyphenol_4 0.8318 0.4470 1.7212
4-Hexyloxyphenol_1 1.1423 0.6646 1.1931
4-Hexyloxyphenol_2 1.0143 1.0928 0.8929
4-Hydroxy-2-butynal 1.1488 0.8953 0.9560
4-Hydroxy-2-quinolinecarboxylic acid_1 1.0818 0.8408 1.0773
4-Hydroxy-2-quinolinecarboxylic acid_2 1.0480 0.8709 1.0811
4-Hydroxy-3-nitrosobenzamide 1.2544 0.7717 0.9739
4^-Hydroxy-3^-prenylacetophenone 1.9529 0.3178 0.7293
4-Hydroxybenzoate 0.8575 0.9315 1.2109
4-Hydroxybutanoic acid_1 0.3890 1.7929 0.8182
4-Hydroxybutanoic acid_2 1.1082 0.9316 0.9602
4-(Hydroxylamino)-N,N-dimethylaniline 1.7559 0.2727 0.9714
4-Hydroxymandelonitrile 1.3986 0.9036 0.6978
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone 0.3498 0.0492 2.6510
4-Hydroxymethylphenylhydrazine 1.1086 0.9750 0.9164
4-Hydroxyphenylacetate_1 1.1158 0.9161 0.9680
4-Hydroxyphenylacetate_2 1.5425 0.5447 0.9127
4-IMIDAZOLEACETIC ACID 0.9950 0.9320 1.0730
4-Imidazolone-5-propanoate 1.0680 0.8949 1.0371
4-Isopropylbenzaldehyde 1.3097 0.7434 0.9468
4-Ketocyclophosphamide 0.7396 0.8694 1.3910
4-Methyl-2-oxopentanoate_1 1.1742 0.9286 0.8972
4-Methyl-2-oxopentanoate_2 1.2092 0.5163 1.2744
4-Methylene-L-glutamine_1 0.9101 1.3305 0.7594
4-Methylene-L-glutamine_2 1.6378 0.8417 0.5205
4-Methylthio-2-oxobutanoic acid 1.1116 0.9363 0.9521
4-Nitro-6-oxohepta-2,4-dienedioate 0.9882 0.9096 1.1022
4-Nitrocatechol 1.5586 0.4978 0.9101
4-Nitrophenol 1.0585 1.1794 0.7621
4-Nitrophenyl-3-ketovalidamine 0.7268 1.7677 0.5055
4-Nitrosobiphenyl 1.0656 0.5840 1.3504
4-O-beta-D-Glucosyl-4-hydroxycinnamate 2.0855 0.0159 0.6958
4-Oxocyclohexanecarboxylate_1 0.9717 1.0317 0.9966
4-Oxocyclohexanecarboxylate_2 0.1598 0.1591 2.6811
4-Oxocyclohexanecarboxylate_3 1.1022 0.7677 1.1301
4-Oxocyclohexanecarboxylate_4 0.4786 1.8438 0.6776
4-Oxocyclohexanecarboxylate_5 0.1205 0.0844 2.7951
4-Oxocyclohexanecarboxylate_6 0.2341 0.2768 2.4891
4-Oxoproline_1 1.2973 0.8582 0.8446
4-Oxoproline_2 1.1803 0.7413 1.0784
4-Propylphenol_1 1.0782 0.8387 1.0831
4-Propylphenol_2 0.9086 1.0498 1.0416
4-Pyridoxate_1 0.9703 1.0541 0.9756
4-Pyridoxate_2 1.1159 1.1321 0.7520
4-Pyridoxate_3 0.9145 1.1184 0.9671
4-Pyridoxolactone_1 1.0461 0.9275 1.0264
4-Pyridoxolactone_2 1.3972 0.8411 0.7617
4-Pyridoxolactone_3 1.2115 0.8906 0.8980
4-Vinylcyclohexene_1 1.0403 0.9226 1.0371
4-Vinylcyclohexene_2 0.9586 0.9553 1.0861
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester 1.4310 0.9789 0.6161
5-(2-Hydroxyethyl)-4-methylthiazole 0.1343 0.5251 2.3406
5-(3^-Carboxy-3^-oxopropenyl)-4,6-dihydroxypicolinate 1.0911 0.8380 1.0709
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2^-bithiophene 1.3810 0.9135 0.7055
5,6-Dihydrothymine_1 1.0772 0.9735 0.9492
5,6-Dihydrothymine_2 1.1006 0.9330 0.9664
5,6-Dihydrothymine_3 1.3211 0.9111 0.7678
5,6-DIHYDROURACIL 1.0434 0.9418 1.0148
5a,11a-Dehydrochlortetracycline NA 0.0057 2.9885
5-Acetamidopentanoate_1 1.1174 0.8680 1.0146
5-Acetamidopentanoate_2 1.7229 0.6047 0.6724
5-Acetylamino-6-amino-3-methyluracil_1 1.1020 1.1088 0.7892
5-Acetylamino-6-amino-3-methyluracil_2 1.4071 0.9327 0.6602
5-Acetylamino-6-amino-3-methyluracil_3 1.4334 0.9411 0.6255
5-Acetylamino-6-amino-3-methyluracil_4 1.2017 1.0281 0.7702
5-Acetylamino-6-formylamino-3-methyluracil 1.4652 0.9395 0.5953
5-(alpha-Phenylethyl)semioxamazide 1.2252 0.7648 1.0101
5-Amino-4-imidazolecarboxyamide_1 1.1922 0.8438 0.9640
5-Amino-4-imidazolecarboxyamide_2 1.3224 1.2102 0.4674
5-Amino-4-imidazole carboxylate 1.0606 1.0409 0.8985
5-Amino-6-(5^-phosphoribosylamino)uracil 1.4502 1.1565 0.4688
5-Aminolevulinate_1 0.9884 0.9107 1.1010
5-Aminolevulinate_2 0.9887 1.1087 0.9026
5-Aminolevulinate_3 1.4303 1.0140 0.5557
5-AMINOLEVULINIC ACID 1.0505 0.9784 0.9711
5-Aminopentanamide 1.0173 0.8465 1.1362
5-Carboxy-2-oxohept-3-enedioate 2.7437 0.1505 0.2221
5^-Deoxy-5-fluorocytidine_1 1.1984 0.7312 1.0524
5^-Deoxy-5-fluorocytidine_2 1.1547 0.8113 1.0443
5^-DEOXYADENOSINE 1.1296 0.8788 0.9916
5-exo-Hydroxy-1,2-campholide 1.2583 0.8257 0.9161
5-Guanidino-2-oxopentanoate 1.3029 0.8169 0.8802
5-Guanidino-3-methyl-2-oxopentanoate 1.2464 0.8486 0.9051
5-Hydroxyindoleacetate_1 1.1580 0.8319 1.0101
5-Hydroxyindoleacetate_2 2.0645 0.1678 0.7677
5-Hydroxyindolepyruvate 0.1868 2.7169 0.3072
5-Hydroxyisourate 0.9851 0.9212 1.0937
5-Hydroxy-L-tryptophan_1 1.1409 0.8475 1.0116
5-Hydroxy-L-tryptophan_2 1.2443 0.8210 0.9348
5-Hydroxy-L-tryptophan_3 1.0896 0.8846 1.0258
5-Hydroxymethyluracil 1.0390 0.9911 0.9699
5-Hydroxypentanoate_1 0.8645 1.0178 1.1177
5-Hydroxypentanoate_2 1.2998 0.7148 0.9853
5-L-Glutamyl-taurine 2.0827 0.2596 0.6083
5-Methyl-2^-deoxycytidine 1.0685 0.9799 0.9516
5-Methylcytosine_1 1.0731 0.9228 1.0040
5-Methylcytosine_2 0.4783 0.9209 1.6008
5-METHYLCYTOSINE HYDROCLORIDE 1.0806 0.9634 0.9560
5-Methyldeoxycytidine diphosphate 0.3006 0.5422 2.2463
5^-Methylthioadenosine 1.1712 0.8575 0.9713
5-Methylthio-D-ribose 1.1008 0.9060 0.9932
5-Nitro-ortho-anisidine_1 1.3334 0.8552 0.8114
5-Nitro-ortho-anisidine_2 1.4071 0.8454 0.7475
5-Nitro-ortho-anisidine_3 1.0751 0.9083 1.0166
5-Nitro-ortho-anisidine_4 1.8134 0.8415 0.3452
5-Nitro-ortho-anisidine_5 0.7645 0.4770 1.7585
5^-O-beta-D-Glucosylpyridoxine 1.4416 0.9853 0.6015
5-Oxo-1,2-campholide 1.3124 0.6494 1.0382
5-OXO-L-PROLINE 1.0993 0.8925 1.0083
5-Sulfosalicylate_1 0.9927 1.0049 1.0024
5-Sulfosalicylate_2 1.2324 0.8967 0.8709
(+/-)-5-[(tert-Butylamino)-2^-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol 1.0033 0.9879 1.0088
5-Valerolactone_1 0.8643 0.9982 1.1375
5-Valerolactone_2 0.9832 0.9019 1.1149
6-Acetamido-3-oxohexanoate 1.1876 0.9519 0.8606
6-Acetophenazine-1-carboxylic acid 1.0385 0.9710 0.9906
6alpha-Hydroxycortisol 1.1953 0.9261 0.8786
6beta-Hydroxy-17beta-estradiol 1.2671 0.7852 0.9477
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione 1.2192 0.7188 1.0619
6-Carboxy-5,6,7,8-tetrahydropterin 1.1950 0.7511 1.0539
6-Demethylsterigmatocystin 0.4323 0.6438 1.8883
6-Deoxyjacareubin 1.1493 1.0203 0.8304
6-endo-Hydroxycineole_1 0.9746 1.0164 1.0090
6-endo-Hydroxycineole_2 0.8866 0.7652 1.3483
6-Hydroxyindolelactate 1.2759 0.7996 0.9245
6-Hydroxypseudooxynicotine_1 1.1255 1.0207 0.8538
6-Hydroxypseudooxynicotine_2 2.4431 0.2198 0.3371
6-Methoxymellein_1 1.0181 0.8128 1.1691
6-Methoxymellein_2 1.7922 0.0374 1.0608
6-Methoxytaxifolin 1.1096 1.1524 0.7380
6-Oxocineole_1 1.1862 0.7538 1.0601
6-Oxocineole_2 1.1391 0.9456 0.9153
(6S,9R)-Vomifoliol_1 0.9437 1.0481 1.0082
(6S,9R)-Vomifoliol_2 1.3030 0.6484 1.0485
(6Z,9Z,12Z)-Octadecatrienoic acid 0.9406 1.5117 0.5477
7-Aminocephalosporanic acid 0.8346 0.2764 1.8407
7-Aminomethyl-7-carbaguanine 1.1083 0.8636 1.0281
7-Deoxyloganetin 0.2689 0.0768 2.6544
7-Ethoxycoumarin 1.5251 0.7647 0.7102
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one 0.8574 1.2511 0.8915
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 0.9328 1.5202 0.5519
7-Mercaptoheptanoylthreonine 1.2096 0.7933 0.9971
7-Methyluric acid_1 1.0272 1.0578 0.9150
7-Methyluric acid_2 1.0752 1.2359 0.6889
7-Methylxanthine 1.0169 1.0248 0.9582
7-Methylxanthosine 1.3917 1.0168 0.5915
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 0.6297 0.8114 1.5589
8-(3,3-Dimethylallyl)spatheliachromene 2.4647 0.0163 0.0293
8-Amino-7-oxononanoate_1 0.9874 1.0882 0.9244
8-Amino-7-oxononanoate_2 0.7816 1.5166 0.7018
8-Amino-7-oxononanoate_3 1.0589 0.6450 1.2962
8-Amino-7-oxononanoate_4 1.1772 0.9251 0.8977
8-Amino-7-oxononanoate_5 1.9881 0.6396 0.3723
8-Amino-7-oxononanoate_6 0.8997 0.3112 1.7892
8-Oxoguanine 0.7600 0.8896 1.3504
9,12,13-TriHOME 0.9999 0.9952 1.0049
9-Methylthiononanaldoxime 1.0272 0.9011 1.0717
9-Oxononanoic acid_1 1.1495 0.7210 1.1295
9-Oxononanoic acid_2 1.8909 0.4435 0.6657
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_1 0.9525 0.9681 1.0794
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_2 1.1497 1.2319 0.6184
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid_1 1.0017 1.0064 0.9918
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid_2 1.1738 0.8470 0.9792
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_1 1.0111 0.9907 0.9982
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_2 1.0684 1.1859 0.7351
Abacavir 1.2662 0.9822 0.7517
Abscisate 1.3617 0.7474 0.8909
Acadesine 1.1268 0.8690 1.0042
Acanthicifoline 0.1795 2.3598 0.6420
Acetone cyanohydrin_1 1.1331 0.8712 0.9957
Acetone cyanohydrin_2 1.0365 0.9287 1.0348
Acetyl adenylate 1.4533 0.2631 0.6885
Acetylagmatine 0.8803 1.2459 0.8738
Acetylcysteine_1 2.1980 0.4554 0.3466
Acetylcysteine_2 2.1003 0.4077 0.4920
Acetylcysteine_3 2.0411 0.3765 0.5825
Acetyltropine 0.2442 0.2992 2.4062
Acronycidine 1.0145 1.2375 0.7480
Acrylamide 1.2793 0.8073 0.9134
Actinidine 1.1334 0.7994 1.0672
Acutumidine 0.0666 0.0003 3.1108
Acyclovir 0.0001 2.7498 0.0001
Adenine 1.0257 0.7801 1.1941
ADENINE 0.8560 1.0888 1.0551
Adenosine 1.0370 0.7803 1.1827
Aethusin 1.0236 0.9881 0.9883
Agaritine 1.9425 0.5132 0.3594
Agnuside 1.2119 0.7353 1.0528
Alantolactone_1 1.1280 0.9249 0.9471
Alantolactone_2 1.4012 0.4371 1.1617
Aldicarb_1 1.0068 0.9713 1.0220
Aldicarb_2 1.2204 0.1798 1.5999
Allidochlor_1 1.2806 0.9094 0.8101
Allidochlor_2 1.2419 1.4875 0.2706
Allylestrenol_1 1.0695 0.8267 1.1064
Allylestrenol_2 0.9644 0.9853 1.0497
alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol 1.5357 1.2545 0.2099
ALPHA-AMINOADIPATE 1.1664 0.8927 0.9409
alpha-Curcumene_1 0.9664 1.0411 0.9924
alpha-Curcumene_2 0.9420 0.4138 1.6442
alpha-Fluoro-beta-ureidopropionic acid 1.4280 0.4105 1.1615
ALPHA-HYDROXYISOBUTYRIC ACID 1.0812 1.0472 0.8716
alpha-Ionone_1 1.3734 0.8339 0.7927
alpha-Ionone_2 1.0390 0.8623 1.0986
alpha-Irone_1 1.3841 0.5872 1.0287
alpha-Irone_2 1.0361 0.8924 1.0715
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine 1.3695 0.7581 0.8724
alpha-Oxo-benzeneacetic acid_1 1.0453 0.5340 1.4207
alpha-Oxo-benzeneacetic acid_2 0.9980 0.9367 1.0653
alpha-Ribazole_1 1.1180 0.8873 0.9947
alpha-Ribazole_2 1.0051 0.8440 1.1509
alpha-Santonin 1.3671 0.7467 0.8861
alpha-Sinensal_1 1.0124 0.9948 0.9928
alpha-Sinensal_2 0.9973 0.9796 1.0231
alpha-Sinensal_3 1.0540 0.8729 1.0731
alpha-Sinensal_4 1.0099 0.9263 1.0638
Amabiline_1 1.0965 0.8168 1.0867
Amabiline_2 0.0015 2.9970 0.0015
AMCC 0.8285 1.2243 0.9472
Aminopyrine 1.3165 1.1219 0.6555
Amoxicillin 0.0085 0.0003 2.7055
AMPA 1.3717 0.8651 0.7633
Amphetamine 0.2482 0.9892 1.7626
Anastrozole 2.7012 0.1041 0.0753
Ancymidol 0.7698 1.9451 0.3328
Androsterone 1.1541 0.9158 0.9302
Angelicin 1.0093 0.3256 1.5695
Aniline 0.7375 1.3137 0.9488
Aniracetam 1.1465 1.2165 0.6370
Ankorine 1.1880 0.8132 0.9988
Annuloline 0.0558 2.9052 0.0334
Anthopleurine 0.2738 0.2678 2.4584
Anthranilate 1.0176 1.1486 0.8338
Apigenin 1.9520 0.1758 0.8087
Apigenin 7,4^-dimethyl ether 0.9899 0.8390 1.1710
Apiole_1 0.6108 1.3278 1.0614
Apiole_2 1.0532 0.8117 1.1351
Apiole_3 0.9032 0.9621 1.1347
Apiole_4 1.6858 0.5469 0.7673
Apraclonidine 0.4982 0.7090 1.7928
Aprobarbital 1.1279 1.0286 0.8435
Arbutin 2.1263 0.4256 0.4481
Archangelicin 0.8722 1.4995 0.6283
Arg-OEt 1.0660 0.9280 1.0060
Aristolochic acid 1.0376 0.9406 1.0218
Aromatic aldehyde_1 0.3037 0.3788 2.3175
Aromatic aldehyde_2 1.2737 0.8561 0.8702
Ascorbate 1.7310 0.9111 0.3579
Asparagusate 1.3261 0.6875 0.9864
Aspartame 1.1257 0.8599 1.0144
Aspidinol_1 1.2456 0.7098 1.0446
Aspidinol_2 0.9002 0.9355 1.1643
Aspulvinone E 0.8298 0.8140 1.3562
Asulam 0.5603 1.5986 0.8118
Atheroline 1.5891 0.5383 0.8726
Atractylone 0.9591 1.0171 1.0238
Austrobailignan 1 0.6340 1.8252 0.9378
Autumnolide 1.3583 0.8132 0.8286
Avizafone 1.2496 0.8382 0.9121
Azelaic acid 0.9897 1.0571 0.9532
Baicalin 1.5348 0.1886 1.3269
Bakankoside 0.3509 2.6075 0.2712
Bakkenolide A_1 0.9869 0.9219 1.0912
Bakkenolide A_2 0.9842 0.9264 1.0894
Bakkenolide A_3 1.2415 0.7765 0.9820
Barbaloin 1.0989 0.9854 0.9175
Barbiturate 1.6857 0.8616 0.4526
Bay-K-8644 1.3081 0.9711 0.7209
Bendiocarb_1 0.9641 0.7982 1.2377
Bendiocarb_2 1.1421 1.1119 0.7460
Bendiocarb_3 0.7630 1.7114 0.5256
Benzamide 1.2303 1.1437 0.6260
Benzene_1 0.4350 0.5185 2.0465
Benzene_2 0.2503 1.9722 0.7775
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide 0.9788 0.9630 1.0582
Benzoate_1 0.9673 0.9444 1.0883
Benzoate_2 1.5300 0.4947 0.9753
Benzo[b]naphtho[2,1-d]thiophene_1 1.1575 0.8619 0.9805
Benzo[b]naphtho[2,1-d]thiophene_2 1.4187 0.8875 0.6938
Benzofuran_1 1.1817 0.8510 0.9673
Benzofuran_2 1.0726 1.3109 0.6165
Benzoin_1 2.2549 0.1303 0.3548
Benzoin_2 2.0829 0.0117 0.6701
Benzoyl isothiocyanate 1.1099 0.6840 1.2061
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 1.2179 0.7722 1.0099
Benzyl alcohol_1 0.2857 0.3828 2.3316
Benzyl alcohol_2 0.8931 0.9632 1.1437
Bergaptol_1 0.3283 0.6210 2.0507
Bergaptol_2 1.7288 0.6796 0.5916
Bergaptol_3 1.1076 0.3481 1.5443
BETA-ALANINE 1.1755 0.9089 0.9156
beta-Carboline_1 0.7984 0.9009 1.3007
beta-Carboline_2 0.9427 0.7432 1.3141
beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride 2.8978 0.0508 0.1192
beta-Citryl-L-glutamate 1.1868 0.8596 0.9536
beta-Cotonefuran 1.5250 0.4265 1.0484
Betagarin 1.5551 0.0296 0.2133
BETAINE 1.0064 0.9011 1.0925
Biochanin A 0.0427 3.5188 0.2546
Biotin 1.1096 0.9091 0.9813
Biotin amide 1.0000 1.0337 0.9663
Biotin sulfone 1.4015 0.9068 0.6916
Biotin sulfoxide 1.1824 1.2184 0.5992
Biphenyl-2,3-diol 1.3964 0.6615 0.9422
Bisphenol A dimethacrylate 1.2844 0.7342 0.9814
Bisphenol B 0.9849 0.9776 1.0375
Bisthiosemi 1.6136 0.5408 0.8456
Boc-Asn_1 0.8428 1.4758 0.6814
Boc-Asn_2 0.6659 1.8237 0.5104
Boc-Asn_3 1.6206 0.6061 0.7734
Boc-Asn-OPhNO2 1.1275 0.9094 0.9631
(+)-Bornane-2,5-dione_1 1.2342 0.8972 0.8686
(+)-Bornane-2,5-dione_2 0.9693 1.1834 0.8473
Boschnialactone_1 1.2928 0.8433 0.8639
Boschnialactone_2 1.0941 0.9604 0.9455
Boschnialactone_3 1.1443 0.8546 1.0012
Botrydial 1.0134 0.9906 0.9960
Bowdichione 0.1004 0.1478 3.2096
Brugine 1.0737 0.8816 1.0447
Buddledin A_1 0.9984 1.0025 0.9991
Buddledin A_2 0.9957 0.9965 1.0078
Bufadienolide 0.8103 0.7787 1.4109
Bufferin 0.6120 1.8983 0.4533
Bufotenine 1.1882 0.7119 1.1133
Buspirone_1 0.9359 1.1004 0.9703
Buspirone_2 1.1903 1.3228 0.7508
Butabarbital 1.2942 0.9570 0.7488
Butanal_1 0.7769 0.7237 1.4994
Butanal_2 0.9949 0.9801 1.0250
Butanoic acid_1 1.1489 0.8103 1.0408
Butanoic acid_2 1.0704 1.2782 0.6514
Butanoic acid_3 1.2184 0.8194 0.9622
Butanoylphosphate 1.3047 0.8734 0.8218
Butoctamide hydrogen succinate_1 1.1624 0.7977 1.0399
Butoctamide hydrogen succinate_2 0.7126 1.5173 0.7702
Butonate 1.6520 0.0233 1.0457
Butopyronoxyl 1.3668 0.6689 0.9643
Bz-Arg-OEt 1.3489 1.3719 0.3768
C20915 2.5232 0.0244 0.0351
Cadaverine 0.9914 1.0003 1.0089
Caffeine 1.0965 1.1924 0.7111
Cajanol 0.9813 0.8068 1.2119
Calcium levulinate anhydrous 0.9867 0.8800 1.1436
Calystegin B2_1 1.0988 0.8427 1.0584
Calystegin B2_2 1.1611 0.7696 1.0693
Calystegin B2_3 0.9462 0.9936 1.0602
(+)-Camphor_1 1.0735 1.0199 0.9067
(+)-Camphor_2 1.1385 0.7306 1.1308
Capillanol 1.2086 0.9855 0.8059
Capsi-amide 0.9926 1.0116 0.9959
Carbetamide 1.0986 0.7827 1.1187
Carisoprodol 0.8790 0.6732 1.4180
Carpacin_1 1.5356 0.6670 0.7975
Carpacin_2 1.5310 0.7560 0.7130
(-)-Carvone 0.9274 0.7882 1.2844
Castanospermine_1 1.0222 1.1044 0.8735
Castanospermine_2 2.9715 0.0066 0.0219
Catechol 1.0044 1.0506 0.9450
CATECHOL 0.9899 0.9254 1.0847
CB3717 0.9289 1.4461 0.6360
CBS 113A 0.2359 0.2167 2.2731
Cefepime 1.0847 0.2984 1.6609
Centarol 1.4450 0.6835 0.8716
Cerulenin_1 1.1733 0.8615 0.9652
Cerulenin_2 1.2472 0.9863 0.7666
Cetraxate 1.4007 1.2477 0.4113
Chlorfenac 0.9707 0.6269 1.4024
Chlorhexidine 1.1150 0.6268 1.2582
Chloridazon 1.1402 0.6881 1.1718
Chloromethiuron 0.9801 1.0256 0.9943
Chlorphenesin carbamate 0.8997 1.2803 0.8200
Chlortetracycline 0.4347 0.7612 1.8041
Cholesterol sulfate 1.0088 0.9789 1.0123
Choline phosphate 0.8283 0.4090 1.7628
Chrysoeriol_1 0.9196 0.0870 1.6501
Chrysoeriol_2 0.0019 0.0040 2.9936
Cibarian 1.2338 0.5877 1.1785
Cinnamaldehyde_1 0.6020 2.0494 0.3486
Cinnamaldehyde_2 0.2990 1.8338 0.8671
Cinncassiol B 1.4703 0.7913 0.7385
Cinncassiol E 1.0794 0.8903 1.0304
Cinoxacin 0.9643 1.0195 1.0163
cis-1,2-Dihydro-3-ethylcatechol_1 1.0997 0.8948 1.0056
cis-1,2-Dihydro-3-ethylcatechol_2 1.0408 0.9887 0.9705
cis-1,2-Dihydro-3-ethylcatechol_3 0.8685 1.2881 0.8434
cis-1,2-Dihydro-3-ethylcatechol_4 2.5126 0.4066 0.0808
cis-1,2-Dihydronaphthalene-1,2-diol_1 0.9861 1.0273 0.9866
cis-1,2-Dihydronaphthalene-1,2-diol_2 1.0151 0.9754 1.0095
cis-1,2-Dihydronaphthalene-1,2-diol_3 1.1364 0.8913 0.9723
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1 0.9470 1.0622 0.9907
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2 1.0559 0.8258 1.1183
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate 1.3281 0.8006 0.8713
cis-2-Carboxycyclohexyl-acetic acid_1 1.4737 0.6439 0.8823
cis-2-Carboxycyclohexyl-acetic acid_2 0.6309 0.1515 2.2175
cis-2-Carboxycyclohexyl-acetic acid_3 0.0123 0.0321 2.9556
cis-3,4-Leucopelargonidin 1.6511 0.5324 0.8165
cis-4-Carboxymethylenebut-2-en-4-olide_1 1.7790 0.8964 0.3246
cis-4-Carboxymethylenebut-2-en-4-olide_2 1.2381 0.9188 0.8431
cis-4-Carboxymethylenebut-2-en-4-olide_3 0.5164 1.8458 0.6378
cis-Aconitate_1 0.9385 1.0953 0.9662
cis-Aconitate_2 1.0782 0.8741 1.0477
cis-Aconitate_3 1.4394 0.3394 1.0891
Citalopram propionic acid 1.4863 0.5133 1.0003
CITRAMALATE 0.9741 1.5206 0.5053
CITRATE 0.9129 1.1026 0.9845
Citrate_1 0.9488 1.0819 0.9692
Citrate_2 1.1100 0.8298 1.0602
Clavamycin D 2.2142 0.3346 0.4513
Clavamycin E 0.9544 1.3646 0.6810
Clavulanic acid 1.4254 0.9660 0.6086
Clitidine_1 1.1353 0.8309 1.0338
Clitidine_2 1.2139 0.6379 1.1482
Clopyralid 0.8691 1.1655 0.9653
Codeine-6-glucuronide 1.2002 0.7534 0.9776
Codonopsine 0.0190 2.9761 0.0048
Coenzyme B 1.4754 1.1568 0.3678
Compactin diol lactone 1.2950 0.7895 0.9156
Coniferyl alcohol_1 1.2389 0.8589 0.9022
Coniferyl alcohol_2 1.0124 0.9868 1.0008
Coniferyl alcohol_3 0.9969 0.9997 1.0034
Coniferyl alcohol_4 1.0256 0.6222 1.3522
Coproporphyrin I 1.3044 0.8011 0.8953
Corticosterone_1 0.9541 0.8233 1.2226
Corticosterone_2 0.5823 1.5305 0.8872
Coumarin_1 1.5738 0.8408 0.5854
Coumarin_2 1.2251 0.6396 1.1353
Coumarin_3 1.1278 1.2095 0.6627
Coumestrol 1.6277 0.8409 0.5314
CREATINE 1.3725 0.8687 0.7588
CREATININE_1 1.0622 0.9430 0.9948
CREATININE_2 0.9103 1.1377 0.9520
Crotanecine_1 1.1773 0.9336 0.8892
Crotanecine_2 1.2403 0.8155 0.9442
Crotanecine_3 2.7295 0.1390 0.1315
Cuauhtemone_1 1.1576 0.9111 0.9313
Cuauhtemone_2 1.3686 0.7812 0.8502
Cuauhtemone_3 1.0382 0.8165 1.1453
Cucurbic acid_1 1.0660 0.8185 1.1155
Cucurbic acid_2 1.0014 0.9686 1.0300
Cumene_1 1.1839 0.8540 0.9621
Cumene_2 1.2246 0.7909 0.9845
Cumene_3 1.6309 0.6266 0.7425
Cumene_4 1.0086 0.9544 1.0370
Cupreine 4.3723 0.0424 0.0287
Curcumin monoglucoside 2.0274 0.3495 0.8775
Cyanopyrazine 1.0224 0.7535 1.2242
Cyclacillin 1.1822 0.9516 0.8662
Cyclamate 0.9312 0.5474 1.5215
Cycloheptanecarboxylic acid_1 1.0041 0.9556 1.0404
Cycloheptanecarboxylic acid_2 1.1158 1.0030 0.8812
Cyclohexane-1,3-dione_1 0.9412 0.9023 1.1565
Cyclohexane-1,3-dione_2 1.2377 0.8937 0.8686
Cyclohexanol 1.0394 0.9684 0.9922
Cyclohexanone 1.1586 0.8804 0.9611
Cyclohexylamine 1.5786 0.7115 0.7100
Cyclokievitone_1 1.0568 0.8726 1.0707
Cyclokievitone_2 3.9090 0.0281 0.0348
Cyclopenta[cd]pyrene 0.8997 1.1788 0.9216
Cyclopentanone_1 1.2566 0.8397 0.9036
Cyclopentanone_2 1.2572 0.8642 0.8786
Cyclopentanone_3 1.1288 0.8284 1.0428
Cyclophosphamide 0.1702 0.1441 1.9855
Cyclosulfamuron 0.7805 0.5015 1.7181
Cysteinyldopa 1.8497 0.5214 0.6289
Cytidine 1.2489 0.7841 0.9670
Cytosine_1 0.9868 0.8065 1.2067
Cytosine_2 1.0634 0.9019 1.0347
D-2-Hydroxyisocaproate_1 0.6974 0.5928 1.7098
D-2-Hydroxyisocaproate_2 0.7466 1.2846 0.9688
D-2-Hydroxyisocaproate_3 1.3759 0.8417 0.7823
D-2-Hydroxyisocaproate_4 0.2478 2.0593 0.6172
D-Alanyl-D-alanine_1 1.4471 0.5980 0.9549
D-Alanyl-D-alanine_2 1.0156 0.9907 0.9937
D-Alanyl-D-serine 1.1629 0.8695 0.9676
DAMGO 1.0275 1.7527 0.3105
Danielone 1.0167 0.1498 1.8335
D-Arabinono-1,4-lactone_1 0.9416 0.9217 1.1368
D-Arabinono-1,4-lactone_2 1.0409 0.9777 0.9814
D-(-)-ARABINOSE 0.7304 1.0575 1.2121
Dasytrichone 0.7983 0.9002 1.2801
Dazomet 1.4699 0.9056 0.6245
D-Cathinone_1 0.7235 1.4034 0.8731
D-Cathinone_2 0.6686 0.4926 1.8388
D-Cathinone_3 0.3906 1.5238 1.0856
DCI 0.5690 1.3395 1.0627
Debromoaplysiatoxin 0.5199 1.9867 0.1202
Dehydroalanine_1 1.1564 0.6595 1.1841
Dehydroalanine_2 1.1660 0.9694 0.8646
Dehydrocycloguanandin 0.8879 1.0437 1.0684
Dehydrojuvabione_1 1.0215 0.9866 0.9920
Dehydrojuvabione_2 1.2840 0.6101 1.1059
Dehydrojuvabione_3 1.2679 0.8699 0.8622
Dehydrovomifoliol_1 1.0945 0.7402 1.1653
Dehydrovomifoliol_2 1.5347 0.2791 1.1862
Deidaclin 1.5509 0.3227 1.1011
delta-Guanidinovaleric acid 1.2505 0.9707 0.7788
Demethylalangiside 1.2266 0.9379 0.8180
Deoxycoformycin 1.0960 0.8945 1.0094
Deoxycytidine 1.4048 0.7641 0.8312
DEOXYCYTIDINE 1.0860 0.8822 1.0318
Deoxyribose 0.7010 1.3918 0.9071
Deoxyuridine 1.2323 0.5615 1.2062
D-Erythrose 1.2235 0.8110 0.9655
Deserpidine 1.2232 0.8726 0.9043
Dethiobiotin 1.1111 0.8826 1.0063
D-Fructose 6-phosphate 1.0870 1.0260 0.8870
D-(+)-GALACTOSAMINE 1.1512 0.9649 0.8839
D-Galactose 6-sulfate 0.2729 0.2829 2.3410
D-Gluconic acid 1.2012 0.9900 0.8088
D-Glucono-1,5-lactone 1.3376 0.3898 1.3405
D-Glucose 1.0760 0.9195 1.0045
Diacetyl 1.0658 0.9899 0.9443
Diamidafos 1.0589 1.3430 0.5981
Dianthalexin 1.4141 0.6686 0.9172
Dibasic sodium phosphate 1.1030 0.9903 0.9067
Dibenzo[1,4]dioxin-2,3-dione_1 1.0151 0.7388 1.2461
Dibenzo[1,4]dioxin-2,3-dione_2 1.6928 0.2527 0.8203
Dibenzothiophene_1 1.3433 1.0113 0.6453
Dibenzothiophene_2 0.7658 1.5867 0.6475
Dibenzylsuccinate 1.1861 0.9932 0.8202
Dibutyl adipate_1 1.0745 0.7891 1.1364
Dibutyl adipate_2 1.0061 0.9433 1.0506
Dichloromethane 1.0129 0.9588 1.0283
Dichlorophen 0.0778 0.3787 1.5145
Dichlozoline 1.6979 0.9486 0.3932
Diclomezine 0.9325 1.1017 0.9657
Dictamnine 1.1631 0.8274 1.0095
Diethanolamine_1 1.0128 0.9404 1.0468
Diethanolamine_2 2.6584 0.0158 0.3258
Diethyl 2-methyl-3-oxosuccinate 1.0208 1.0420 0.9372
Diethylene glycol_1 1.1142 0.8520 1.0337
Diethylene glycol_2 1.0112 1.0077 0.9811
Diethylene glycol_3 0.9720 1.0270 1.0010
Diethylene glycol_4 0.4557 1.7668 0.7775
Diethylene glycol_5 0.9590 0.4409 1.6001
Diethylphosphoric acid 1.1164 1.1280 0.7556
Diethyl sulfate 1.6354 0.6754 0.6892
Difloxacin 1.1240 1.1519 0.7241
Digitalose 0.0163 2.8954 0.0884
Dihomomethionine 1.1024 0.7500 1.1477
Dihydro-4,4-dimethyl-2,3-furandione_1 1.2656 0.8460 0.8885
Dihydro-4,4-dimethyl-2,3-furandione_2 1.0386 1.1252 0.8361
Dihydro-4,4-dimethyl-2,3-furandione_3 1.0040 1.0654 0.9306
Dihydroaceanthrylene 1.5217 0.7575 0.7208
Dihydrobiopterin_1 1.0698 0.8849 1.0454
Dihydrobiopterin_2 1.0638 0.1506 1.7856
Dihydroclavaminic acid 0.9539 0.9110 1.1351
Dihydroeuparin 1.4214 0.5236 1.0550
Dihydrokaempferol 0.5363 0.9627 1.4985
Dihydrolipoate 1.5480 0.8981 0.5539
Dihydro-O-methylsterigmatocystin 0.0940 2.4335 0.5101
Dihydroxycarbazepine 1.5225 0.5272 0.8737
Dihydroxyfumarate 0.0685 0.0298 2.8371
Dihydrozeatin-O-glucoside 0.4567 2.2116 0.3317
Dihydrozeatin riboside 0.9682 1.2249 0.8092
Diisopropyl phthalate_1 1.2135 0.7630 1.0234
Diisopropyl phthalate_2 1.3296 0.7250 0.9454
Diisopropyl phthalate_3 0.9935 1.1984 0.8080
Diisopropyl sulfate 1.1823 0.8396 0.9782
DIMBOA 0.9071 0.8795 1.2134
Dimepiperate 1.1622 0.9041 0.9337
Dimexano 0.9616 1.0517 0.9868
Diphenhydramine_1 2.7980 0.0135 0.1885
Diphenhydramine_2 2.5963 0.0016 0.1741
Diphenylcarbazide 1.1767 0.8199 1.0034
Dipropyl disulfide_1 1.0958 0.8714 1.0328
Dipropyl disulfide_2 1.1787 0.9157 0.9056
dl-Methylephedrine hydrochloride 1.2745 0.7696 0.9559
D-Lysopine 1.0653 1.0585 0.8762
D-Mannitol 1-phosphate 2.4534 0.1376 0.2436
DMPP 0.2091 2.3815 0.4094
D-Octopine 1.0949 0.9633 0.9418
Dodecanamide 1.0039 0.9916 1.0045
Dodecanedioic acid 1.1540 0.7659 1.0801
Dodecylaldehyde 0.8397 1.1136 1.1154
Dodemorph 1.0093 0.9832 1.0075
Dolichotheline 1.6460 0.6075 0.7004
Domoic acid 1.4325 0.2029 1.3934
Dopamine_1 1.1226 0.8707 1.0068
Dopamine_2 1.5916 0.6735 0.7350
Dopaquinone_1 1.3961 0.7274 0.8765
Dopaquinone_2 1.3466 0.5755 1.0779
Drazoxolon_1 1.0882 0.9043 1.0075
Drazoxolon_2 0.9567 1.0577 0.9857
D-SORBITOL 0.6158 1.1879 1.1963
D-Urobilin_1 0.0428 2.3239 0.5809
D-Urobilin_2 0.0277 2.3700 0.1161
D-Urobilinogen_1 0.8769 1.1173 0.9790
D-Urobilinogen_2 0.0127 3.4649 0.0160
(E)-4-(Trimethylammonio)but-2-enoate 1.1600 0.7536 1.0864
E-64 1.1298 0.5674 1.3028
Ectocarpen 1.1235 0.7919 1.0846
Ectoine 1.0054 0.8888 1.1058
Efavirenz 2.1849 0.1540 0.6047
(+)-Elaeocarpine 2.4322 0.1688 0.2426
Encecalin 1.3570 0.7437 0.8993
Ephedrine 0.7797 1.4619 0.7584
Epithienamycin B 2.4645 0.0130 0.4490
Epithienamycin F 1.7326 0.0889 0.0797
Epoxiconazole 1.1065 0.8834 1.0101
epsilon-Caprolactam 0.9341 1.1086 0.9573
erythro-3-Hydroxy-Ls-aspartate 1.2811 1.0537 0.6652
Estazolam 2.7164 0.0398 0.0961
ETHANOLAMINE PHOSPHATE 0.9828 1.0926 0.9246
Ethiofencarb 1.0992 0.7089 1.1725
Ethionine_1 1.1260 0.8675 1.0065
Ethionine_2 1.0499 0.6016 1.3485
Ethosuximide 1.1607 0.8129 1.0264
Ethyl 3-(N-butylacetamido)propionate_1 1.0169 1.0319 0.9512
Ethyl 3-(N-butylacetamido)propionate_2 0.8881 1.1479 0.9738
Ethyl 3-(N-butylacetamido)propionate_3 1.5250 0.7749 0.7001
Ethyl 3-oxohexanoate_1 0.9864 1.3476 0.6660
Ethyl 3-oxohexanoate_2 2.3312 0.3578 0.3110
Ethyl 3-oxohexanoate_3 2.5961 0.3280 0.0759
Ethyl cinnamate 2.1503 0.4569 0.3928
Ethyl(E,Z)-decadienoate 1.1608 0.7368 1.1024
Ethyl isovalerate 1.1445 0.8481 1.0074
Ethyl (R)-3-hydroxyhexanoate 2.2972 0.4464 0.3391
Ethyl tiglate_1 1.0995 0.9124 0.9881
Ethyl tiglate_2 0.8536 0.9462 1.2002
Ethyl tiglate_3 1.1964 1.2157 0.5879
Etomidate 1.9251 0.5006 0.5742
Europine 1.0607 0.7597 1.1796
Euxanthone 0.9289 0.9961 1.0749
Fagaramide 2.0051 0.0962 0.9766
Fagomine 1.0723 0.9193 1.0084
Faropenem sodium_1 0.5949 1.7513 0.6537
Faropenem sodium_2 0.1226 0.1618 1.6901
Fasoracetam 1.2252 0.8973 0.8775
Febrifugine 1.1562 0.8548 0.9890
Fenoldopam 1.0346 0.9296 1.0358
Fenoprofen 0.9082 1.2322 0.8750
Fenpiclonil 0.8876 0.4127 1.6997
Ferrous lactate_1 1.0282 0.8244 1.1473
Ferrous lactate_2 0.3562 1.9180 0.7870
Flavonol 0.9181 0.9449 1.1370
Flucloxacillin 1.5787 0.3418 0.9864
Fluorene 2.8465 0.0570 0.0966
Fluoroacetamide 1.0280 0.9271 1.0450
Forchlorfenuron_1 1.1209 0.9114 0.9676
Forchlorfenuron_2 1.2502 1.5380 0.2297
Formetanate 0.7038 0.7418 1.5544
Formononetin 2.0169 0.4999 0.4832
FORMYL-L-METHIONYL PEPTIDE 1.0806 1.0128 0.9066
Fortimicin FU-10 1.0094 0.8594 1.1311
Fosetyl 1.3049 0.5721 1.1230
Frutinone A 1.0485 0.8920 1.0595
Fuberidazole 1.1164 0.1807 1.5937
Fulvine 1.9696 0.5164 0.5140
Fumarate 1.0209 1.0414 0.9377
Furametpyr 1.1592 0.8013 1.0395
Furfural diethyl acetal_1 0.9845 1.0503 0.9652
Furfural diethyl acetal_2 0.1888 0.0969 2.7143
Furfuryl alcohol_1 0.9310 1.1884 0.8806
Furfuryl alcohol_2 1.3649 0.7196 0.9155
Furfuryl alcohol_3 1.0293 0.8703 1.1004
Furmecyclox_1 0.8590 0.6610 1.4574
Furmecyclox_2 0.7921 2.0916 0.0532
Fusarin C 2.4866 0.0013 0.1172
Galipine 0.9453 1.1198 0.9349
gamma-Coniceine 0.9396 1.0732 0.9872
gamma-Glutamyl-beta-aminopropiononitrile_1 1.6819 0.3841 0.8929
gamma-Glutamyl-beta-aminopropiononitrile_2 1.1975 0.8158 0.9564
gamma-Glutamyl-beta-aminopropiononitrile_3 1.9956 0.5900 0.4144
gamma-Glutamyl-gamma-aminobutyraldehyde_1 1.5165 0.6261 0.8574
gamma-Glutamyl-gamma-aminobutyraldehyde_2 1.1918 0.7279 1.0803
gamma-Glutamyltyramine 0.9825 1.1918 0.8257
gamma-L-Glutamyl-L-cysteine 1.0121 1.0013 0.9866
gamma-L-Glutamyl-L-cysteinyl-beta-alanine 1.2119 1.3101 0.4781
gamma-Undecalactone 0.8452 1.0014 1.1534
Gemfibrozil_1 0.9514 1.0025 1.0461
Gemfibrozil_2 1.0189 0.9904 0.9907
Gemfibrozil_3 0.8419 0.6620 1.4961
Gemfibrozil_4 1.1315 1.0252 0.8433
Genipin_1 1.0082 0.6171 1.3747
Genipin_2 1.4465 0.3074 1.2461
Gentiopicrin 1.8765 0.4860 0.6375
Geranyl formate 1.1819 0.7221 1.0959
Gerrardine 1.0290 0.8830 1.0880
Gibberellin A8 2.4724 0.1786 0.2438
Gigantine 2.2156 0.4956 0.1793
Ginkgolide B 1.2070 0.8425 0.9505
Ginkgolide C 1.3346 0.6954 0.9497
Glaucarubinone 1.3193 0.5990 1.0817
Gliotoxin 0.9262 2.2084 0.2017
Glutarate 0.9431 1.0874 0.9694
Glutathionylaminopropylcadaverine 1.0650 0.9784 0.9566
Glyburide 2.9872 0.0008 0.0120
Glycerol_1 0.8908 0.8930 1.2162
Glycerol_2 0.4200 0.9371 1.9000
Glycerone 0.9642 1.0329 1.0029
GLYCINE 0.8818 1.0558 1.0624
Glycine_1 1.1039 0.6729 1.2231
Glycine_2 1.0737 0.9029 1.0233
Glycocholate 1.3449 0.5782 1.0769
Glycyl-leucine_1 1.0452 0.9233 1.0315
Glycyl-leucine_2 2.4747 0.0078 0.5175
Glyphosate-isopropylammonium 1.2719 1.1123 0.6158
Gossypetin 1.0411 0.9242 1.0347
Guanadrel 0.3490 1.8043 1.0081
GUANIDINOACETATE 1.0216 1.0468 0.9316
Guanidinoethyl methyl phosphate_1 1.2238 0.7635 1.0127
Guanidinoethyl methyl phosphate_2 1.0243 1.1134 0.8624
GUANINE 1.0334 0.8691 1.0975
Guanine_1 1.1043 0.8060 1.0897
Guanine_2 1.1094 0.8766 1.0140
Guanosine 1.2921 0.9127 0.7952
HC Blue No.1 0.8884 1.5963 0.5153
HC Blue No. 2 1.0431 1.0428 0.9141
Heliotrine_1 0.6736 1.8516 0.5316
Heliotrine_2 1.3075 0.9001 0.7925
Helveticoside 1.0250 0.8385 1.1257
Heptadecatrienoic acid 1.9281 0.4484 0.4707
Hercynine 0.9879 0.9404 1.0717
Hesperetin 0.5590 0.9178 1.4315
Heterodendrin_1 1.1260 0.8703 1.0037
Heterodendrin_2 1.2086 0.8903 0.9011
Hexadecasphinganine 1.0074 0.9819 1.0107
Hexahomomethionine 1.1204 0.7683 1.1113
Hexylamine 0.9966 0.9584 1.0450
Hinokitiol glucoside 1.0949 0.9227 0.9824
Hippurate 0.4509 0.4816 2.0676
Histamine 1.1170 0.8613 1.0217
HISTAMINE 0.8078 1.2436 0.9486
Homoarginine 1.0829 0.9356 0.9815
Homocarnosine 0.9174 1.3635 0.7191
Homogentisate_1 0.7315 0.3948 1.8737
Homogentisate_2 0.9821 0.3583 1.6596
Homogentisate_3 0.6941 1.9211 0.3848
Homostachydrine_1 0.9880 0.7702 1.2418
Homostachydrine_2 0.9526 0.7954 1.2520
Hydantoin-5-propionate_1 1.0969 0.9427 0.9604
Hydantoin-5-propionate_2 1.2437 0.8134 0.9429
Hydrocortisone succinate 0.7290 1.4570 0.9043
(-)-Hygroline 0.8290 1.2249 0.9461
Hymexazol O-glucoside 1.1311 0.8289 1.0400
Hyoscyamine methylbromide 1.1366 0.8447 1.0187
Hypaphorine 1.3582 0.5834 1.0585
HYPOXANTHINE 1.0309 1.0388 0.9303
Hypoxylone 1.1221 0.9146 0.9634
Ibuprofen 0.3115 1.3670 1.3215
Ifosfamide 1.1119 0.8504 1.0376
Imazosulfuron 0.3749 0.4979 2.1272
Imidazol-5-yl-pyruvate_1 1.0621 0.9346 1.0033
Imidazol-5-yl-pyruvate_2 1.1573 0.9297 0.9130
Iminoglycine_1 0.8134 1.1493 1.0372
Iminoglycine_2 0.6886 1.8305 0.4809
Indan-1-ol_1 0.8886 1.0576 1.0537
Indan-1-ol_2 0.3351 1.9625 0.7024
Indanofan 0.7789 0.8712 1.3499
Indole 0.4599 0.4902 2.0499
Indole-3-acetaldehyde_1 1.1572 0.7701 1.0728
Indole-3-acetaldehyde_2 0.3814 0.4707 2.1479
Indole-3-acetaldehyde_3 0.7410 0.1745 2.0846
Indole-3-acetaldoxime N-oxide 1.3472 0.6436 1.0092
Indole-3-acetate_1 1.0594 0.7957 1.1450
Indole-3-acetate_2 0.9467 1.0150 1.0382
Indole-3-acetate_3 0.7800 1.2852 0.9348
Indole-5,6-quinone_1 1.3888 0.7862 0.8250
Indole-5,6-quinone_2 1.1919 0.8677 0.9404
Indole-5,6-quinone_3 1.1834 0.9178 0.8989
Indole-5,6-quinone_4 1.2807 0.7570 0.9623
Indolelactate_1 0.9861 0.9573 1.0567
Indolelactate_2 1.5966 0.7650 0.6384
Indospicine 1.1732 0.9414 0.8854
Inosine 1.0454 0.9251 1.0295
Inulicin 0.9507 1.0637 0.9856
Iprovalicarb 0.5096 1.8475 0.6940
Irisxanthone 2.3776 0.0562 0.1617
Isobutyronitrile_1 1.0651 0.9738 0.9611
Isobutyronitrile_2 1.1022 0.4897 1.4081
ISOCITRIC ACID 1.1164 0.8702 1.0135
Isoetharine 1.7270 0.6421 0.6310
Isofenphos 1.1258 0.8794 0.9948
Isoflavone 0.2702 2.4976 0.2843
Isoflurophate_1 1.4060 0.7837 0.8103
Isoflurophate_2 0.9818 0.7069 1.3113
Isopentenyl diphosphate_1 1.1327 0.8008 1.0666
Isopentenyl diphosphate_2 0.5669 0.4180 1.8121
Isopentenyl diphosphate_3 0.8716 1.7020 0.4264
Isoprothiolane 0.9648 0.7335 1.3017
Isoquinoline_1 0.9990 0.9195 1.0816
Isoquinoline_2 1.2955 0.8596 0.8449
Isoscoparine 0.4231 1.4079 1.3613
Isosorbide mononitrate 1.2087 0.7507 1.0406
Isouron 0.6186 1.4831 0.9746
Isovalerylcarnitine 0.8833 0.6744 1.4423
Isoxanthopterin 1.0386 0.7604 1.2009
Istamycin C1 1.0946 0.8868 1.0187
Istamycin FU-10 2.0526 0.5368 0.4106
Jasmone_1 1.1406 0.8618 0.9976
Jasmone_2 0.1169 0.0582 2.3749
(-)-Jasmonic acid 1.2846 0.8369 0.8786
Jatrophatrione 1.6178 0.9256 0.4417
Kievitone 2.0325 0.0131 0.2812
Kikkanol A 1.1299 1.0434 0.8268
Kurarinol 1.9722 0.1702 0.6145
L-2,3-Dihydrodipicolinate 0.6518 1.5820 0.7662
L-2-Amino-4-(hydroxymethylphosphinyl)butanoate 1.7436 1.0325 0.2238
L-2-Aminoadipate 1.1607 0.8373 1.0020
L-Adrenaline_1 0.2167 0.3293 2.4539
L-Adrenaline_2 1.4710 0.6260 0.9029
L-ALLOTHREONINE 0.9547 1.0617 0.9837
Lamioside 0.8941 1.0199 1.0860
L-ARGININE 1.0716 0.9847 0.9437
L-Arogenate_1 1.0325 0.9449 1.0227
L-Arogenate_2 1.1133 0.8855 1.0012
L-Aspartate 1.0739 0.9146 1.0115
L-Aspartate 4-semialdehyde 1.8648 0.6109 0.5243
Latia luciferin_1 1.2088 0.8083 0.9829
Latia luciferin_2 1.0383 0.9271 1.0346
L-CARNITINE 0.8541 0.9449 1.2010
L-Citrulline 1.1667 0.9060 0.9273
L-Cladinose_1 1.1687 0.8070 1.0242
L-Cladinose_2 0.5869 1.8289 0.5843
L-Cysteine 1.2061 0.9110 0.8828
LEUCINE 1.0777 0.9357 0.9866
Leukotriene A4 2.2557 0.3463 0.3980
Levamisole hydrochloride 0.7857 1.1425 1.0717
Levetiracetam_1 1.0373 0.7114 1.2513
Levetiracetam_2 0.9697 1.1692 0.8610
L-Formylkynurenine_1 1.1251 0.8876 0.9873
L-Formylkynurenine_2 1.1038 0.8253 1.0709
L-Formylkynurenine_3 1.2650 0.7403 0.9947
L-Glutamate 1.4319 0.6496 0.9185
L-Glutamine 1.1858 0.8501 0.9641
L-GLUTAMINE 0.9146 1.0089 1.0766
L-HISTIDINE 0.9552 0.9518 1.0930
L-Histidinol 1.5744 1.1277 0.2979
L-Homocitrulline_1 0.8854 1.3431 0.7716
L-Homocitrulline_2 1.0897 0.9027 1.0077
Lichenin_1 1.1648 0.7863 1.0489
Lichenin_2 0.7090 0.4600 1.8310
L-Iduronate 2-sulfate 1.1248 0.8197 1.0555
(-)-Limonene_1 0.9737 0.9088 1.1175
(-)-Limonene_2 1.6946 0.5828 0.7227
(-)-Limonene_3 0.9433 1.0249 1.0318
Linamarin 1.1328 0.8837 0.9835
Lindheimerine 1.8421 0.0356 0.2802
Linoleate 1.0042 0.9908 1.0051
Linuron 0.5407 1.8084 0.6510
Lipoamide 1.1433 0.8355 1.0212
Liriodenine 0.3581 2.0717 0.6008
L-Kynurenine 1.7085 0.8127 0.4788
LL-2,6-Diaminoheptanedioate_1 1.1051 0.8136 1.0812
LL-2,6-Diaminoheptanedioate_2 1.2309 0.8574 0.9117
L-Leucine 1.2187 0.9347 0.8466
L-Lysinamide 1.8380 0.9266 0.1755
L-LYSINE 1.0127 1.0193 0.9680
L-Lysine 1,6-lactam 1.0617 0.9770 0.9613
L-Metanephrine_1 0.7405 1.1716 1.0880
L-Metanephrine_2 1.1789 1.0535 0.7676
L-Methionine 1.0871 0.8994 1.0135
L-Methionine S-oxide 1.1703 0.9129 0.9168
L-Mimosine_1 1.8694 0.4960 0.6346
L-Mimosine_2 0.8379 0.1282 2.1134
L-Octanoylcarnitine 1.2515 0.8262 0.9223
Lophophorine 1.4405 0.7730 0.7865
L-ORNITHINE 0.9191 1.0305 1.0503
L-Phenylalanine_1 1.1126 0.8679 1.0196
L-Phenylalanine_2 1.0877 0.8376 1.0748
L-Pipecolate 1.3349 0.7117 0.9534
L-Proline 1.3828 0.9005 0.7167
L-SERINE 0.9382 0.9984 1.0633
L-Threonine 0.9537 0.9599 1.0863
L-Tryptophan 1.0491 0.8436 1.1073
L-Tryptophanamide 1.1770 0.8520 0.9710
L-Tyrosine_1 1.0950 0.8596 1.0454
L-Tyrosine_2 0.2437 0.3253 2.4310
L-Tyrosine methyl ester_1 1.4861 0.6648 0.8492
L-Tyrosine methyl ester_2 0.4948 0.4763 2.0289
L-Tyrosine methyl ester 4-sulfate 1.4032 0.4717 1.1252
Lumichrome 2.4216 0.1622 0.4162
L-Urobilin 0.4565 1.2860 1.2318
Luteolin 0.9803 1.1458 0.8739
L-Valine 1.0728 0.9693 0.9580
M1 1.0309 0.3706 1.5985
Maclurin 1.0160 0.8966 1.0874
Maleimide 0.8339 1.2099 0.9562
Mallotophenone 1.5469 0.6436 0.8094
MANNOSE 1.1663 0.8699 0.9637
m-Chlorophenylpiperazine 0.8858 1.7102 0.4040
(+)-Medicarpin 0.2793 0.1627 2.3093
Melamine 0.9559 1.0088 1.0353
Melicopine 2.2039 0.0990 0.6971
Menadiol_1 1.3803 0.6954 0.9244
Menadiol_2 1.4439 0.9321 0.6240
Menadiol_3 1.4254 0.7549 0.8197
Menadione 1.0201 0.7013 1.2785
Menadione sodium bisulfite 1.9835 0.7173 0.2993
(-)-Menthone_1 0.7466 1.2735 0.9799
(-)-Menthone_2 1.2550 0.7800 0.9650
(-)-Menthyl acetate_1 1.0198 0.9765 1.0038
(-)-Menthyl acetate_2 1.0060 0.9708 1.0232
(-)-Menthyl acetate_3 0.9481 0.9731 1.0788
(-)-Menthyl acetate_4 1.3125 0.8719 0.8156
Meperidine 0.1992 2.9905 0.0315
Mescaline_1 1.0317 0.7845 1.1838
Mescaline_2 1.0803 1.0897 0.8300
Mescaline_3 1.0742 1.3324 0.5934
Metaxalone_1 1.0610 1.0205 0.9185
Metaxalone_2 1.0068 0.8130 1.1802
Metazachlor 1.1651 0.8825 0.9524
Meteloidine 2.8559 0.0645 0.0786
Methamphetamine 1.1959 1.1999 0.6042
Methasulfocarb 0.9769 1.0387 0.9854
Methohexital 0.9888 0.9672 1.0441
Methyl 2-diazoacetamidohexonate 1.2744 0.4058 1.3198
METHYL BETA-D-GALACTOSIDE 0.3137 0.4741 2.2121
Methyldopa anhydrous_1 1.0710 0.8894 1.0395
Methyldopa anhydrous_2 1.2156 1.2258 0.5586
Methyldopa anhydrous_3 0.5707 0.4925 1.9368
Methyleugenol_1 1.0327 0.9677 0.9996
Methyleugenol_2 1.1543 0.7919 1.0538
Methyl farnesoate_1 1.1145 0.7980 1.0875
Methyl farnesoate_2 1.2785 1.3054 0.4162
METHYLMALONATE 1.1349 0.8529 1.0122
Methylripariochromene A 0.3240 2.4655 0.2105
Methyltrienolone 1.0784 0.7425 1.2031
Metipranolol 1.1114 0.8651 1.0235
Metoprolol 0.0003 1.8330 0.0004
Metronidazole 1.2161 0.8618 0.9221
Mexiletine 1.2863 1.0202 0.6935
Midazolam_1 1.4147 0.8635 0.7218
Midazolam_2 1.4465 0.8520 0.7015
Midodrine_1 1.0822 0.8039 1.1138
Midodrine_2 1.4127 0.8406 0.7360
Miotine_1 1.5173 0.7018 0.7809
Miotine_2 0.4341 2.2096 0.3027
Miraxanthin-II 2.2193 0.1351 0.0724
Montanin A 1.0081 0.9883 1.0036
Monuron 1.2854 0.8312 0.8834
MTIC 0.9018 0.8057 1.2925
Mukaadial 0.9390 1.5898 0.4712
MYO-INOSITOL 1.0898 0.9999 0.9104
Myriocin_1 1.5172 0.5992 0.8836
Myriocin_2 1.1546 0.7782 1.0672
Myristoleic acid_1 0.9778 1.0249 0.9973
Myristoleic acid_2 1.4863 0.6559 0.8578
N1-Acetylspermidine_1 1.0231 0.9456 1.0313
N1-Acetylspermidine_2 1.4023 0.5472 1.0504
N1-Acetyl-tabtoxinine-beta-lactam 1.0246 1.0103 0.9651
N1-Methyl-2-pyridone-5-carboxamide 1.0450 0.8342 1.1208
N1,N12-Diacetylspermine 1.1567 0.8644 0.9789
N2^-Acetylgentamicin C1a 0.9425 0.7496 1.3079
N2-Acetyl-L-aminoadipate_1 0.9804 0.9713 1.0483
N2-Acetyl-L-aminoadipate_2 1.2220 0.7397 1.0383
N2-Acetyl-L-aminoadipate_3 1.7053 0.5974 0.6973
N2-Acetyl-L-aminoadipate_4 0.9677 0.4693 1.5630
N2-Acetyl-L-aminoadipate_5 1.2882 0.9611 0.7507
N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine 2.3265 0.1438 0.5298
N-(2-Methoxyphenyl)-N^-(2-naphtyl)urea 0.9505 0.8748 1.1748
N-(3-Oxododecanoyl)homoserine lactone 1.2604 0.9114 0.8281
N-(3-Oxohexanoyl)homoserine lactone 1.3107 0.7283 0.9610
N-(3-Oxooctanoyl)homoserine lactone 2.1478 0.3915 0.4608
N6-Acetyl-N6-hydroxy-L-lysine 0.6713 1.5114 0.7954
N-(6-Aminohexanoyl)-6-aminohexanoate_1 0.9513 1.0297 1.0190
N-(6-Aminohexanoyl)-6-aminohexanoate_2 1.3807 0.8737 0.7456
N6-Methyl-L-lysine_1 0.9756 0.9417 1.0827
N6-Methyl-L-lysine_2 1.0419 0.9728 0.9852
N6,N6-Dimethyladenosine 1.0970 0.8861 1.0170
N-Acetoxy-4-aminobiphenyl 0.8095 1.2211 0.9694
N-Acetylaspartylglutamate 1.1235 0.8856 0.9908
N-Acetyl-D-fucosamine 1.2774 0.8414 0.8812
N-ACETYL-D-GALACTOSAMINE 1.0877 0.9114 1.0010
N-Acetyl-D-glucosaminate 0.8722 1.1533 0.9744
N-ACETYL-DL-GLUTAMIC ACID 1.0309 0.9085 1.0606
N-ACETYL-DL-SERINE 1.1251 0.8868 0.9880
N-Acetyl-D-tryptophan 0.9600 1.0676 0.9724
N-ACETYL-L-ASPARTIC ACID 1.0769 0.8807 1.0424
N-Acetyl-L-citrulline 0.9635 0.9221 1.1144
N-Acetyl-L-glutamate_1 1.0386 0.9733 0.9882
N-Acetyl-L-glutamate_2 1.4276 0.7365 0.8359
N-Acetyl-L-glutamate 5-semialdehyde_1 1.0823 0.9051 1.0127
N-Acetyl-L-glutamate 5-semialdehyde_2 0.9558 0.9321 1.1121
N-Acetyl-L-glutamate 5-semialdehyde_3 1.1668 0.8068 1.0264
N-Acetyl-L-histidine_1 0.9915 0.9371 1.0713
N-Acetyl-L-histidine_2 0.6406 1.9456 0.4138
N-ACETYL-L-LEUCINE 1.0710 1.1314 0.7975
N-Acetyl-L-leucine_1 1.0966 0.9580 0.9454
N-Acetyl-L-leucine_2 2.0571 0.5087 0.4342
N-Acetyl-L-phenylalanine_1 1.1980 0.7492 1.0528
N-Acetyl-L-phenylalanine_2 1.1398 1.0079 0.8523
N-Acetylmethionine_1 0.9805 1.0796 0.9399
N-Acetylmethionine_2 0.6746 0.7356 1.5898
N-Acetylmuramic acid 6-phosphate 1.0578 0.7845 1.1578
N-ACETYLNEURAMINATE 1.0253 0.9028 1.0719
N-Acetylornithine_1 0.8767 1.7200 0.4033
N-Acetylornithine_2 1.8562 0.2062 0.9376
N-(Acetyloxy)benzenamine_1 0.6038 0.4674 1.9288
N-(Acetyloxy)benzenamine_2 2.6775 0.0137 0.3088
N-(Acetyloxy)benzenamine_3 1.4461 0.9908 0.5631
N-(Acetyloxy)benzenamine_4 1.6049 0.4940 0.9011
N-ACETYLPUTRESCINE 1.0417 0.9662 0.9922
N(alpha)-Benzyloxycarbonyl-L-leucine_1 0.5021 0.4194 2.0786
N(alpha)-Benzyloxycarbonyl-L-leucine_2 0.6872 1.6114 0.7014
N-Amidino-L-glutamate 1.1115 0.8756 1.0130
Naphthalene-1,2-diol 1.1364 0.7983 1.0653
Naringenin 0.5191 1.0153 1.4666
Naringenin 7-O-beta-D-glucoside 0.5295 1.1265 1.5068
N-Benzyloxycarbonylglycine 1.4258 0.7124 0.8618
NBMPR 0.1459 2.3106 0.0870
N-Caffeoylputrescine 1.2580 1.4765 0.2655
N-Carbamoyl-L-aspartate 1.0968 0.8975 1.0057
N-Carbamyl-L-glutamate 1.1629 1.2692 0.5679
N-Cyclohexylformamide_1 0.9881 0.8730 1.1389
N-Cyclohexylformamide_2 1.4671 0.8734 0.6595
N-Cyclopropylammeline 0.7371 0.9924 1.2706
n-Decanohydroxamic acid_1 0.5729 1.1982 1.2595
n-Decanohydroxamic acid_2 0.2349 1.6929 1.4548
N-D-Glucosylarylamine_1 0.6312 1.5190 0.8499
N-D-Glucosylarylamine_2 0.8756 0.8268 1.2976
N-D-Glucosylarylamine_3 1.8606 0.3084 0.6213
N-Dimethyl-2-aminoethylphosphonate 0.9674 0.9249 1.1078
Nebularine 0.8885 1.3095 0.8020
Neopterin_1 1.1928 0.7792 1.0281
Neopterin_2 0.9964 0.8340 1.1693
Neostigmine bromide 1.2829 0.4726 1.2445
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 1.0230 0.9691 1.0078
N-Ethylmaleimide-S-glutathione 0.8794 1.4114 0.7092
Netilmicin 1.4710 1.1105 0.4185
Nevirapine_1 1.4193 0.8938 0.6869
Nevirapine_2 1.1145 0.7664 1.1191
N-Feruloylglycine 1.0617 0.6441 1.2942
N-Formimino-L-aspartate 1.4984 0.7896 0.7121
N-Formimino-L-glutamate 0.8954 0.9262 1.1783
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 0.8094 0.7638 1.4268
N-Formyl-L-aspartate 0.2199 0.1348 2.5355
N-Formylmethionine_1 1.4383 0.6625 0.8991
N-Formylmethionine_2 1.2134 0.5617 1.1957
N-Guanylhistamine 2.3323 0.0947 0.0451
N-Heptanoylhomoserine lactone 1.4590 0.8334 0.7076
N-Hydroxy-4-aminobiphenyl 0.8096 1.8319 0.3457
N-Hydroxy-L-valine 1.1755 0.9821 0.8424
Nicarbazin 2.9226 0.0225 0.0468
Nicotianamine 1.1666 1.0434 0.7900
Nicotinamide 1.0916 0.9494 0.9589
Nicotine 1.9681 0.4041 0.5881
Nicotinurate 1.0915 0.8904 1.0181
Nicotyrine_1 1.1281 0.8395 1.0324
Nicotyrine_2 1.1111 0.8556 1.0333
Nifedipine 1.0220 0.9721 1.0059
Nifuradene 1.0756 1.0259 0.8985
Nifurthiazole 0.1772 0.2274 2.2536
N-Isopropylammelide_1 0.9419 1.4016 0.6566
N-Isopropylammelide_2 1.0987 1.0545 0.8359
N-Isopropylammelide_3 1.5859 0.9170 0.4971
N-Isopropylammelide_4 1.1993 0.9794 0.8070
Nithiazide 1.0975 1.0525 0.8500
Nitralin 0.8862 1.1210 0.9928
Nitramine 0.0075 0.0097 2.1896
Nitrovin 0.3311 2.2447 0.0685
N-(L-Arginino)succinate 2.3372 0.1198 0.0927
N-Methyl-2-pyrrolidinone_1 1.3029 1.0793 0.6179
N-Methyl-2-pyrrolidinone_2 1.0955 0.8250 1.0795
N-Methylaniline 0.6539 0.8595 1.4866
N-Methylethanolamine phosphate 0.9683 1.0703 0.9614
N-Methylhexanamide_1 1.0370 0.7417 1.2212
N-Methylhexanamide_2 1.6136 0.5135 0.8729
N-Methylpelletierine_1 0.6548 0.8621 1.4278
N-Methylpelletierine_2 0.5934 0.7142 1.6923
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline 0.9600 0.9954 1.0446
N-Methyltryptamine 1.0812 0.7691 1.1497
N-Monomethyl-2-aminoethylphosphonate 0.9156 1.0128 1.0716
N,N-Dihydroxy-L-tyrosine 0.3401 0.3482 2.2185
N,N^-Dimethylurea 1.3870 0.9452 0.6678
N^-Nitrosoanabasine 2.3811 0.1242 0.3070
N^-Nitrosoanatabine 1.0767 0.8260 1.0973
N-Nitrosodiethylamine 0.8576 0.9387 1.2038
N-Nitrosodi-n-butylamine_1 1.1535 0.8349 1.0116
N-Nitrosodi-n-butylamine_2 2.0397 0.5564 0.4039
N-Nitrosoguvacoline 1.2690 0.8968 0.8342
N-Nitrosopiperidine 1.1003 0.9482 0.9515
N-Nitrosoproline 1.7143 0.6327 0.6530
Nona-2,6-dienal 1.1328 0.8044 1.0628
Nonane-4,6-dione_1 1.0285 0.9893 0.9822
Nonane-4,6-dione_2 1.1687 0.7976 1.0337
Nonanoic acid_1 1.0186 0.9636 1.0178
Nonanoic acid_2 1.3940 0.8956 0.6897
(+)-Norephedrine_1 0.8264 1.4386 0.7350
(+)-Norephedrine_2 0.3512 1.4244 1.2243
Northienamycin_1 1.4120 0.9545 0.6335
Northienamycin_2 1.1380 0.6916 1.1705
N(PAI)-METHYL-L-HISTIDINE 1.1129 0.9561 0.9310
N(pi)-Methyl-L-histidine 1.1888 0.8793 0.9319
N-((R)-Pantothenoyl)-L-cysteine_1 1.1677 0.8626 0.9698
N-((R)-Pantothenoyl)-L-cysteine_2 0.9608 0.9425 1.0967
N-Succinyl-L-glutamate 1.0963 0.9755 0.9282
N-Succinyl-LL-2,6-diaminoheptanedioate 1.2544 0.7426 1.0030
N-Sulfo-D-glucosamine_1 1.0915 0.8252 1.0832
N-Sulfo-D-glucosamine_2 0.6154 0.5206 1.8640
N-Trimethyl-2-aminoethylphosphonate_1 1.0517 0.8451 1.1032
N-Trimethyl-2-aminoethylphosphonate_2 0.3212 0.1404 2.5384
Nupharamine 0.3958 2.6331 0.0418
N-Vinyl-2-pyrrolidone_1 1.6682 0.4305 0.9012
N-Vinyl-2-pyrrolidone_2 0.5851 0.6112 1.8037
Oblongolide_1 1.0718 1.0016 0.9266
Oblongolide_2 0.9191 1.0773 1.0036
O-Butanoylcarnitine 1.1685 0.8680 0.9635
O-Carbamoyl-L-serine 0.9512 1.0063 1.0425
Octylamine 1.0341 1.0022 0.9636
O-Decanoyl-L-carnitine 0.9988 0.9713 1.0300
Omethoate 1.4395 0.6009 0.9596
O-Phospho-L-homoserine 1.0230 0.7335 1.2434
O-Propanoylcarnitine_1 1.0977 0.8861 1.0162
O-Propanoylcarnitine_2 1.1814 0.7705 1.0482
Orcinol_1 0.9825 0.8683 1.1492
Orcinol_2 0.5985 0.4662 1.9354
Orcinol_3 0.2801 0.2666 2.4533
ortho-Anisidine 0.8044 1.3602 0.8354
Orthophosphate 0.9103 1.0637 1.0259
Oryzalin 1.3477 0.9065 0.7459
Oseltamivir 1.4674 0.7174 0.7963
O-Succinyl-L-homoserine 1.1828 0.8706 0.9466
Otonecine_1 0.2684 0.3896 2.3420
Otonecine_2 1.2265 0.9090 0.8644
Otonecine_3 1.1606 0.7661 1.0733
Oxidized Latia luciferin_1 1.0082 0.9840 1.0078
Oxidized Latia luciferin_2 0.9920 1.0007 1.0073
Oxidized Latia luciferin_3 1.0805 1.0647 0.8548
Oxidized Oplophorus luciferin 0.7836 1.3107 0.9056
Ozagrel hydrochloride 1.0047 0.9225 1.0676
p-Aminobenzamidine dihydrochloride 1.2778 0.8827 0.8396
Panfuran S 1.1232 0.9170 0.9598
Pantothenate 0.9753 0.8084 1.2163
Pantothenol 0.6888 1.9444 0.3216
Paramethadione_1 1.1626 0.9130 0.9244
Paramethadione_2 1.1394 0.8734 0.9872
Parsonsine 3.6148 0.0194 0.0195
p-Benzoquinone 1.0235 0.9763 1.0001
p-Benzosemiquinone 1.4909 0.8192 0.6899
p-Cumate_1 0.9088 0.9654 1.1259
p-Cumate_2 1.1917 0.9251 0.8832
p-Cumate_3 1.1669 0.8854 0.9477
p-Cumate_4 0.9645 1.0372 0.9983
p-Cymene_1 1.1267 0.9819 0.8914
p-Cymene_2 0.9823 1.2179 0.7998
p-Cymene_3 1.1088 0.7499 1.1413
Pendimethalin 1.2541 0.8483 0.8977
Penicillenic acid_1 0.4563 0.0889 2.3719
Penicillenic acid_2 0.2259 0.0967 2.2616
Pentahomomethionine 1.1106 0.8936 0.9958
Pentalenene 1.1227 1.2710 0.6064
Pentanoate_1 1.0010 1.0194 0.9796
Pentanoate_2 0.6024 0.3385 2.0591
Pentanoate_3 1.7344 0.4565 0.8091
Pentobarbital_1 1.1348 0.9020 0.9632
Pentobarbital_2 1.3725 0.9148 0.7127
Phaseollidin 1.0304 0.9963 0.9733
Phaseollidin hydrate 1.0225 0.9366 1.0409
Phenacetin_1 1.4761 0.8234 0.7004
Phenacetin_2 1.7256 0.8319 0.4425
Phenanthrene-4,5-dicarboxylate 1.0325 0.9909 0.9765
Phendimetrazine_1 1.0009 1.0313 0.9679
Phendimetrazine_2 0.9516 0.9828 1.0656
Phenmetrazine 0.9744 1.0227 1.0029
Phenol 0.4289 0.5246 2.0465
Phenolphthalin 1.0138 0.9529 1.0333
Phensuximide 1.0038 0.8970 1.0992
Phenylacetaldehyde_1 1.0887 0.8873 1.0240
Phenylacetaldehyde_2 1.1837 0.8267 0.9896
Phenylacetaldehyde_3 1.3771 0.8324 0.7905
Phenylacetaldehyde_4 2.2757 0.3685 0.3558
Phenyl acetate_1 1.1115 0.8125 1.0759
Phenyl acetate_2 1.1016 0.9074 0.9911
Phenyl acetate_3 1.3792 0.8245 0.7963
Phenylacetylglutamine 1.3175 0.8553 0.8272
Phenylamil 1.0273 0.8677 1.1050
Phenylethyl alcohol_1 1.0088 0.9755 1.0157
Phenylethyl alcohol_2 1.0493 0.8893 1.0614
Phenylethyl alcohol_3 1.6398 0.4506 0.9096
Phenylpyruvate_1 1.5441 0.7980 0.6578
Phenylpyruvate_2 0.5060 0.3568 2.1372
Phenylpyruvate_3 1.0839 0.8554 1.0607
Phosphamidon 0.9594 1.2732 0.7898
Phosphoagmatine 0.6021 0.3749 2.0230
PHOSPHOCHOLINE 1.2183 0.9062 0.8755
Phosphocreatine_1 1.6525 0.5372 0.8103
Phosphocreatine_2 2.8050 0.1658 0.1681
Phosphoenolpyruvate 0.9382 0.8445 1.2173
Photinus luciferin 0.0398 0.0200 3.1802
Phthalate_1 1.0086 0.9903 1.0011
Phthalate_2 0.6418 0.7321 1.6261
p-Hydroxyphenylacetothiohydroximate_1 1.2423 0.1695 1.5462
p-Hydroxyphenylacetothiohydroximate_2 2.7945 0.2494 0.0757
Phytuberin 0.9943 1.0004 1.0053
Piceatannol 1.2143 0.8814 0.8885
Pilocarpine 1.2641 0.9060 0.8300
Pimelate_1 0.9114 0.9900 1.0986
Pimelate_2 0.2254 0.1553 2.6193
Pimelate_3 1.1118 0.6785 1.2097
Pimelate_4 0.1669 0.1244 2.7087
Pimelate_5 0.1747 0.0913 2.7340
Pimelate_6 0.0137 2.8494 0.0753
Pimozide 1.0256 0.9219 1.0524
PIPECOLATE 1.0769 0.8880 1.0351
Piperazine adipate 1.6193 0.6999 0.6808
Piperidione_1 1.1017 1.0289 0.8694
Piperidione_2 0.3760 1.8941 0.7299
Pirbuterol 1.0864 0.9012 1.0123
Podocarpic acid 1.3564 0.7737 0.8699
Podophyllotoxone 1.0272 0.9148 1.0580
Polysulfide 0.9595 0.9334 1.1072
Porphobilinogen_1 1.3912 0.8551 0.7537
Porphobilinogen_2 1.2440 0.8144 0.9416
Potassium dibasic phosphate 1.0364 0.9317 1.0320
Potassium sulfate 1.1888 0.7553 1.0559
Precocene II_1 0.9968 1.0042 0.9989
Precocene II_2 1.5080 0.6811 0.8109
Pregnan-21-al 0.7556 0.4513 1.7156
Pregnenolone 1.1254 0.6432 1.2314
Prenyl caffeate 1.0989 0.8342 1.0669
Procarbazine 0.8929 0.5442 1.5629
Proclavaminic acid_1 1.0463 0.9300 1.0237
Proclavaminic acid_2 1.2939 0.7268 0.9793
Progesterone 1.0532 0.7493 1.1974
Proglinazine 1.0914 0.8638 1.0448
Promacyl 1.6566 0.6234 0.5792
Propane-1,2-diol 0.8206 1.7084 0.5972
Propanoate_1 1.0783 0.9129 1.0089
Propanoate_2 0.4940 0.2501 2.2559
Propiomazine 2.4317 0.0754 0.0306
Propofol 1.3578 0.9227 0.7196
Propyl cinnamate_1 1.2863 0.8255 0.8882
Propyl cinnamate_2 1.3647 0.7495 0.8857
Propynoate 0.9934 0.5193 1.4872
Prosulfocarb 1.4810 0.5562 0.9628
Prosulfuron 2.3903 0.1969 0.4128
Prothiocarb 0.2473 0.3173 2.4354
Protopine 1.1071 0.8812 1.0118
Protoporphyrinogen IX 1.3458 0.7444 0.9098
Pseudopelletierine 0.2778 0.2902 2.3839
Psicofuranine_1 1.0975 0.8888 1.0137
Psicofuranine_2 1.2917 0.7297 0.9785
Pterin 1.1035 0.7024 1.1942
Pulcherriminic acid 1.2095 0.8387 0.9518
PUTRESCINE 1.3946 0.7828 0.8226
p-Xylene_1 1.1648 0.9563 0.8789
p-Xylene_2 1.2194 0.8958 0.8848
p-Xylene_3 1.5046 1.2735 0.2219
Pymetrozine 1.1919 0.7051 1.1030
Pyocyanine 1.0093 1.0239 0.9667
Pyrazinamide 1.2700 1.1440 0.5860
Pyrazinoic acid 1.0674 0.8549 1.0777
Pyridine 1.3874 0.8327 0.7799
Pyridoxal 1.3200 0.7139 0.9661
PYRIDOXAL 0.8981 1.1657 0.9361
Pyridoxamine 1.0863 1.0448 0.8689
Pyridoxine_1 1.4782 0.7836 0.7382
Pyridoxine_2 0.9486 1.1486 0.9028
Pyridoxine_3 0.5858 2.1008 0.3134
Pyruvate_1 1.0712 0.7339 1.1949
Pyruvate_2 0.8048 0.5227 1.6725
Pyruvate oxime 1.0597 1.2330 0.7074
Quercitrin 0.6928 1.1293 1.1998
Quinolinate 1.1484 0.8461 1.0055
(R)-2,3-Dihydroxypropane-1-sulfonate 0.9932 0.5070 1.4998
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_1 1.0301 0.9660 1.0039
(R)-2-Hydroxybutane-1,2,4-tricarboxylate_2 0.0492 0.1084 2.7829
Radium-226 0.9414 0.3037 1.7550
Reduced FMN 1.1649 0.8834 0.9517
Resveratrol_1 1.4046 1.0837 0.5116
Resveratrol_2 1.4519 0.6982 0.8391
Retinoate 0.9485 0.9694 1.0822
Retinol 0.9812 0.9978 1.0207
Retronecine_1 1.0484 1.1989 0.7527
Retronecine_2 1.9974 0.4530 0.5496
Retronecine_3 1.0375 1.6446 0.3179
Rhein 0.5943 1.7034 0.7024
Rhododendrin 1.1631 0.9467 0.8902
(R)-(Homo)2-citrate 1.2653 0.6382 1.0965
(R)-(Homo)3-citrate_1 1.1464 1.2112 0.6424
(R)-(Homo)3-citrate_2 1.0441 0.5755 1.3804
Riboflavin 1.2519 0.5684 1.1796
Ricinine 1.0963 0.8867 1.0170
Rilmenidine 0.5059 0.2595 2.2345
Ripazepam 1.2262 0.7427 1.0311
Rishitin 1.0568 0.8663 1.0768
(R)-Mevalonate_1 0.6129 1.7264 0.6606
(R)-Mevalonate_2 0.5464 1.1135 1.3401
(R)-Mevalonate_3 1.2408 0.8545 0.9047
Robustaol A 3.1560 0.0506 0.0308
Ruscopine 1.0279 1.0873 0.8848
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate 1.2662 0.8628 0.8711
S-(2-Chloroacetyl)glutathione 1.3961 0.9587 0.6452
(S)-2-Chloropropanoate 1.8110 0.6229 0.5352
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine 1.3309 0.9212 0.7480
S-(2-Methylpropanoyl)-dihydrolipoamide 1.2076 0.8236 0.9688
(S)-6-Hydroxynicotine_1 1.0571 0.9070 1.0358
(S)-6-Hydroxynicotine_2 2.0980 0.8268 0.0752
S-Acetyldihydrolipoamide 1.0819 0.8546 1.0634
S-Acetylphosphopantetheine_1 1.2390 0.9127 0.8483
S-Acetylphosphopantetheine_2 1.3111 0.9348 0.7542
S-Adenosyl-L-homocysteine 1.1911 0.8755 0.9334
Sakuranin 1.5864 0.5951 0.7915
S-Allyl-L-cysteine_1 0.5467 1.5319 0.9214
S-Allyl-L-cysteine_2 0.9879 0.9557 1.0564
(S)-ATPA_1 1.0588 0.9775 0.9637
(S)-ATPA_2 1.2364 1.0126 0.7510
Savinin 0.8667 0.9980 1.2692
(S)-beta-Methylindolepyruvate 0.9996 0.6241 1.3763
Scopoletin_1 1.1103 0.7404 1.1493
Scopoletin_2 2.6577 0.2070 0.1353
Scorpioidin 1.2126 0.5841 1.2034
Scytalone_1 1.1261 0.6132 1.2607
Scytalone_2 1.1089 0.7911 1.1000
Scytalone_3 0.9767 1.5044 0.5190
(S)-Dihydroorotate 1.3129 0.8620 0.8251
Sebacic acid_1 1.1461 0.8348 1.0191
Sebacic acid_2 0.8819 0.9439 1.1742
Semicarbazide hydrochloride 1.4860 0.2569 1.2572
Sepiapterin 1.2534 0.5534 1.1932
Sergeolide 1.8825 0.8047 0.6066
Serotonin 1.1124 0.8555 1.0321
Shikimate_1 0.4971 0.3404 2.1625
Shikimate_2 0.4899 1.0541 1.4561
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine_1 2.7351 0.0229 0.2420
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine_2 1.2994 0.5226 1.1780
Sinapyl alcohol 1.5553 0.5337 0.9110
Slaframine 1.1268 0.8098 1.0634
S-Methyl-1-thio-D-glycerate 1.5570 0.7120 0.7310
sn-Glycero-3-phosphocholine 2.2141 0.1002 0.5990
Sodium ortho-phenylphenate 0.9390 1.3663 0.6946
Sodium salicylate 0.9226 1.2822 0.7953
Sodium sulfate 1.1791 0.8936 0.9273
Sorgolactone 1.3449 0.8783 0.7768
Spectinomycin dihydrochloride 1.5526 1.0892 0.4378
Spermidine 0.9488 1.3407 0.7386
SPERMIDINE 1.1179 0.9137 0.9684
S-(Phenylacetothiohydroximoyl)-L-cysteine 1.1514 0.8624 0.9862
S-Ribosyl-L-homocysteine_1 0.9339 1.0514 1.0146
S-Ribosyl-L-homocysteine_2 0.9848 1.0893 0.9258
S,S-Dimethyl-beta-propiothetin 1.0252 0.8956 1.0792
S-Succinyldihydrolipoamide 0.0274 4.9026 0.0152
Stearidonic acid 1.2638 1.0258 0.7122
Sterigmatocystin 0.1996 0.2590 2.2427
Streptobiosamine_1 1.3193 0.8217 0.8590
Streptobiosamine_2 0.0355 0.1026 1.5135
Strigolactone ABC-rings_1 1.2753 0.7056 1.0191
Strigolactone ABC-rings_2 1.0739 0.7912 1.1349
Stylopine 0.9227 0.9614 1.1159
Styrene 1.6911 0.3950 0.9139
Suberic acid_1 1.0264 0.9649 1.0087
Suberic acid_2 0.8180 0.6741 1.5079
Succinate_1 0.9442 1.1612 0.8946
Succinate_2 0.4775 0.2982 2.2243
Succinic anhydride_1 1.0652 0.8905 1.0443
Succinic anhydride_2 1.0437 0.9888 0.9675
Succinimide 0.7053 0.6395 1.6552
Succinylproline_1 1.0956 0.9300 0.9744
Succinylproline_2 1.2900 0.4334 1.2010
Sulbactam 1.8223 0.5743 0.6034
Sulbactam sodium 1.9416 0.5693 0.4891
Sulcatone_1 1.1606 0.8738 0.9655
Sulcatone_2 1.0754 0.9551 0.9695
Sulcatone_3 0.8538 1.0409 1.1053
Sulfoquinovose_1 0.0703 0.0548 2.8749
Sulfoquinovose_2 0.0960 0.0954 2.7263
(-)-Sympatol 1.1594 0.7737 1.0669
Syringin 1.0826 0.9320 0.9854
Tabtoxin 0.9053 1.4854 0.6093
Tabtoxinine-beta-lactam 0.9414 0.9041 1.1545
Taurine 0.9454 0.4224 1.6321
TAURINE 0.9961 1.1174 0.8865
Tauropine_1 1.1929 0.8387 0.9684
Tauropine_2 0.8078 1.0891 1.1090
Tebuconazole_1 1.3555 0.7956 0.8490
Tebuconazole_2 1.4629 0.7529 0.7842
Tebuconazole_3 0.1419 2.6127 0.4758
Temazepam 1.0197 0.9951 0.9852
Terbutaline_1 0.6486 1.5488 0.8026
Terbutaline_2 1.1142 1.2281 0.6577
Testolate 1.1779 0.9222 0.8999
Testololactone 1.0905 1.3672 0.5423
Testosterone glucuronide 1.0494 0.8926 1.0579
Tetrahomomethionine 1.1040 0.9517 0.9443
Tetrahydrocortisone 0.9735 0.8437 1.1829
Tetralin_1 1.1416 0.9961 0.8623
Tetralin_2 1.6562 0.4136 0.9301
Tetralin_3 1.1263 1.0161 0.8576
Tetralin_4 1.0993 1.0584 0.8423
Tetraneurin A 1.6590 0.4964 0.7638
Thalidomide 2.4059 0.3516 0.2065
Theophylline_1 1.0231 1.1058 0.8711
Theophylline_2 1.1519 1.1225 0.7256
Thiamphenicol 2.0261 0.1581 0.6165
Thidiazuron_1 1.6261 0.7423 0.5948
Thidiazuron_2 1.3003 0.8050 0.8887
Thiobenzamide S,S-dioxide 0.5967 0.5176 1.8857
Thiomorpholine 3-carboxylate 1.1786 0.9161 0.9053
Thiorphan 0.6311 0.9681 1.4007
THTA 1.1220 0.8637 1.0143
Thymidine 1.0599 0.9685 0.9716
THYMINE_1 1.1107 0.9462 0.9432
THYMINE_2 0.7419 1.0968 1.1613
Thymyl acetate_1 1.2264 0.7732 1.0003
Thymyl acetate_2 1.0044 0.9907 1.0049
Thymyl acetate_3 1.0829 0.9115 1.0055
Tioconazole 0.2225 0.0529 2.6468
Tocainide 2.6314 0.1428 0.2258
Toluene_1 1.3564 0.7711 0.8725
Toluene_2 1.0599 0.8892 1.0508
Toluene-cis-dihydrodiol_1 1.0783 0.8725 1.0492
Toluene-cis-dihydrodiol_2 0.2182 0.2617 2.5201
Toluene-cis-dihydrodiol_3 0.9422 0.7700 1.2879
Tolylacetate_1 1.2330 0.9007 0.8663
Tolylacetate_2 0.4120 0.3670 2.2211
Tolylacetate_3 1.0483 0.9415 1.0101
Topiramate 1.1374 0.9185 0.9441
Tos-Arg-CH2Cl 1.0711 0.9741 0.9549
Tos-Lys-CH2Cl 1.0001 0.9914 1.0085
trans-1,2-Dichloroethene 1.0003 0.9968 1.0029
trans-4-Hydroxycyclohexanecarboxylate 1.1672 0.8965 0.9363
TRANS-4-HYDROXYPROLINE 0.9377 1.0227 1.0396
TRANS-CINNAMATE 1.1632 1.0346 0.8022
trans,trans-Farnesyl phosphate 0.0947 2.1861 0.9664
Tranylcypromine 1.5327 1.0149 0.4524
Traumatic acid_1 1.1917 0.7483 1.0600
Traumatic acid_2 1.1380 0.9934 0.8686
Tributyl phosphate 0.9797 0.9922 1.0281
Tributyrin 1.8117 0.6302 0.4288
Triethanolamine 1.9054 0.4838 0.5829
Triglochinin 0.1422 0.0113 3.6607
Trihomomethionine_1 0.9378 0.8439 1.2184
Trihomomethionine_2 1.1260 0.7629 1.1111
Trimethylamine N-oxide 1.1575 0.8055 1.0370
Triphenylsilanol 1.1828 0.5330 1.2842
Tris(butoxyethyl)phosphate 1.0115 0.9846 1.0039
Triticonazole 1.1215 0.9966 0.8819
Tropine_1 1.1315 1.4779 0.3906
Tropine_2 1.0919 0.7980 1.1100
Tropine_3 1.2725 0.3475 1.3800
Tropinone 0.9722 0.8088 1.2190
Trp-P-1 0.9981 1.0132 0.9887
Tryptamine 1.1133 0.7183 1.1684
Tuberonic acid glucoside 1.1135 0.8007 1.0857
Tussilagine_1 1.1205 0.8852 0.9943
Tussilagine_2 0.0188 2.9298 0.0514
Tussilagine_3 0.0677 2.8448 0.0875
Tyramine_1 1.1002 0.8750 1.0248
Tyramine_2 1.1783 0.8604 0.9613
Tyr-OEt 0.9544 1.0220 1.0236
Umbelliferone 1.1940 0.9488 0.8572
URACIL 1.0144 0.9561 1.0295
Uracil mustard 0.0955 0.1414 1.8815
URATE 1.0169 0.9211 1.0620
Urate_1 1.1137 0.9285 0.9578
Urate_2 0.4764 0.7412 1.7824
Urate-3-ribonucleoside 1.0912 0.9101 0.9988
Ureidoacrylate 0.8074 1.1961 0.9966
Uridine 1.1096 0.8847 1.0057
Urocanate 1.3576 0.8873 0.7550
UROCANATE 1.0367 0.9683 0.9950
Valclavam 1.1213 0.9629 0.9158
Valine 0.9448 0.9743 1.0809
Vanillyl alcohol_1 1.1043 0.8078 1.0879
Vanillyl alcohol_2 1.2565 0.7178 1.0256
Velloquercetin 0.3089 0.5179 2.1411
Vermelone_1 0.9476 1.0376 1.0148
Vermelone_2 1.4286 0.6784 0.8930
Verrucarin A 0.6589 1.0707 1.2704
Versicolorin B_1 1.1622 0.3017 1.5360
Versicolorin B_2 0.1268 0.1421 2.6453
(-)-Vestitone_1 0.3015 1.3024 1.2743
(-)-Vestitone_2 3.0420 0.0090 0.0198
Virol B 1.6190 0.7617 0.6193
Vitexin 1.1320 0.5477 1.3255
Warfarin 0.9622 1.0422 0.9956
Wedelolactone 0.7540 1.3631 0.8828
WIN VI 3.2663 0.0575 0.0501
Wyerone 0.8864 0.8271 1.2634
Xanthan_1 1.0064 0.9948 0.9988
Xanthan_2 2.4926 0.0207 0.4867
Xanthine_1 1.0505 0.8787 1.0708
Xanthine_2 1.1921 1.0034 0.8045
Xanthosine 1.0991 0.9199 0.9810
Xanthosine 5^-phosphate 2.4356 0.0159 0.0483
Xanthurenic acid 1.1272 0.8362 1.0366
Xylitol 0.7685 1.0082 1.2233
XYLITOL 0.9458 1.0535 1.0008
Xylobiose 1.1061 0.8629 1.0311
Yersiniabactin_1 1.2893 1.0954 0.6153
Yersiniabactin_2 0.8105 0.8531 1.3364
Zalcitabine_1 1.1121 0.9324 0.9555
Zalcitabine_2 1.4161 0.8641 0.7198
(Z)-But-1-ene-1,2,4-tricarboxylate 0.9958 1.2837 0.7206
Zingerone_1 0.9969 1.0079 0.9952
Zingerone_2 1.3330 0.9796 0.6874
Zingerone_3 0.1444 0.1330 2.7226
Zinnimidine_1 1.0090 0.9876 1.0034
Zinnimidine_2 1.0031 0.9955 1.0015
Zinnimidine_3 0.0209 3.9264 0.0279
Zoxamide 2.3276 0.4035 0.1741
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Treatment :Baseline urine
F2Treatment :Urine after drinking apple juice
F3Treatment :Urine after drinking cranberry juice
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