Data for (Study ST002405)

(Analysis AN003919)

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

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Metabolite	F1	F2	F3	F4
10-Acetyl-3,7-dihydroxyphenoxazine	0.8995	0.8589	1.3744	0.6134
10-methyl-9-(phenoxycarbonyl) Acridinium fluorosulfonate	1.1240	0.5674	1.7500	0.3942
1,1,3-Trimethylurea	0.1537	2.7307	0.4237	0.6919
11-Deoxy-16,16-dimethylprostaglandin E2	0.5917	1.4862	0.6575	1.2646
11-Deoxyprostaglandin E1	1.1998	0.4627	1.9150	0.4225
11-Keto-beta-boswellic acid	1.2147	0.5866	1.4611	0.7377
(-)-11-nor-9-carboxy-delta-9-THC	0.6875	1.1879	0.8514	1.2732
12,13-DiHOME	0.4155	2.8799	0.2165	0.4097
1,2,3,4-Tetrahydro-1-naphthylamine	0.9540	NA	0.8658	1.3003
1,2-Benzenedicarboxylic acid	0.8172	1.1715	0.8685	1.1599
1,2-Di(2-pyridyl)ethylene	0.1810	NA	4.2852	0.1719
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	2.2447	0.3143	0.5387	1.3577
1,2-Diamino-2-methylpropane	0.9831	0.9437	1.3568	0.7165
1,2-Dibenzoylbenzene	0.1787	0.3645	0.3156	3.9272
1,2-Dioctanoyl-sn-glycerol	1.7901	0.5007	0.2877	1.3502
1,2-Diphenylhydrazine	0.7329	0.1705	1.9832	0.4245
12-HYDROXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONE	1.6750	1.1441	0.6754	0.4507
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole	NA	NA	1.0000	NA
12-Ketodeoxycholic acid	1.1939	0.0419	2.4784	0.2858
1-(2-Methoxyethoxy)-2-methyl-2-propanol	0.5275	0.6001	0.2798	2.1926
12-OPDA	0.6962	1.5534	1.2413	0.2142
12S-Hydroxy-5Z,8E,10E-heptadecatrienoic acid	1.3298	0.2207	1.8521	0.1485
13,14-Dihydro-15-keto-tetranor prostaglandin F1beta	1.2104	0.6830	1.1127	0.9705
1,3,4,6-Tetra-O-acetyl-beta-D-mannopyranose	NA	0.6966	1.3034	NA
1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N^-(1,1-dimethylethyl)-6-(methylthio)-	1.1886	0.4602	0.9963	0.9919
1,3,7-Trimethyluric Acid - 13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3)	1.1384	0.3714	1.4618	0.5216
1-(3-Chlorophenyl)piperazine	1.4991	0.8189	0.9486	0.6012
1,3-Dicyclohexylurea	0.9498	1.3988	0.7302	0.9213
1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid	NA	NA	NA	NA
13-epi-12-oxo Phytodienoic Acid	0.6816	0.4549	0.3993	2.4041
13-Keto-9Z,11E-octadecadienoic acid	0.6690	1.4174	0.5750	1.3387
13(S),14(S)-epoxy Fluprostenol isopropyl ester	1.0030	0.0081	1.5871	0.0222
13Z-Docosenamide	1.8019	0.3270	1.3517	0.5195
1,4,6-Trimethylnaphthalene	1.1116	0.9358	1.0567	0.8825
1-(4-Hydroxyphenyl)ethanone	1.0293	1.2769	0.9304	0.7933
1-(4-Methoxyphenyl)-2-propanone	0.7737	0.9308	1.2267	1.0462
14-methyl palmitic acid	NA	1.0000	NA	NA
1,4-Piperazinediethanesulfonic acid	NA	NA	NA	1.0000
15-Deoxy-DELTA12,14-prostaglandin D2	1.1458	0.8855	0.8525	1.0490
15-Deoxy-DELTA12,14-prostaglandin J2	0.4387	0.8560	2.1958	0.4375
1,5-Diaminonaphthalene	0.3140	0.7524	1.3814	1.1281
15-HETE	2.1041	0.1454	1.4765	0.4320
15-Ketoprostaglandin E2	NA	NA	0.8213	1.0894
15-Keto-protaglandin F2alpha	0.6874	0.7077	1.5214	0.9791
1,5-Pentanediamine	0.3291	0.8143	2.1825	0.6740
15(R)-17-Phenyl trinor prostaglandin F2alpha	0.7106	1.5736	1.0135	0.6073
15(S)-15-Methylprostaglandin F2alpha isopropyl ester	0.9255	0.4448	1.2574	1.3249
16,16-Dimethyl-6-ketoprostaglandin E1	0.2633	1.7546	1.4053	0.5768
16,16-Dimethylprostaglandin F2alpha	0.4651	2.3574	0.5498	0.6277
1,6-Anhydro-2,3-O-isopropylidene-beta-D-mannopyranose	1.8074	0.1833	1.0687	0.2152
16-Phenoxy tetranor prostaglandin F2alpha methyl amide	0.9251	0.6205	0.9320	1.5721
17,20-Dimethyl Prostaglandin F1alpha	0.4536	2.4286	0.1893	0.9285
17alpha,20beta-Hydroxyprogesterone sulfate	0.9685	0.3675	0.8412	1.6968
17-Trifluoromethylphenyl-13,14-dihydro trinor prostaglandin F2alpha	0.3398	0.6759	0.5425	1.6845
17-Trifluoromethylphenyl trinor prostaglandin F2alpha	0.3242	6.7916	0.2001	0.1871
17-Trifluoromethylphenyl trinor prostaglandin F2alpha methyl ester	0.8446	0.9652	1.3455	NA
19-Norandrosterone	0.6745	1.2633	0.4395	1.6227
1a,1b-Dihomo-9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid	0.6630	1.5942	0.8101	0.9327
1-ACETYLPIPERIDINE	0.7150	1.3950	1.1028	0.7871
1-AMINO-3,3-DIETHOXYPROPANE	NA	1.1121	NA	0.8879
1-AMINOCYCLOBUTANE CARBOXYLIC ACID	0.6343	1.8714	1.0363	0.4580
1-Aminocyclohexanecarboxylic acid	1.2735	1.1476	1.0848	0.4941
1-Benzhydrylpiperazine	NA	NA	NA	1.0000
1-Deoxy-1-(methylamino)-D-galactitol	2.0420	0.2375	1.3738	0.2705
1-Deoxynojirimycin	1.2573	0.2861	1.8247	0.6319
1H-Imidazole	0.7552	1.2016	0.9431	1.1002
1H-Indole-3-propanoic acid	1.4308	1.0782	0.6637	0.8330
1H-Purin-6-amine, N,N-dimethyl-	1.6930	0.5607	1.5351	0.2112
1-Hydroxy-2-naphthoic acid	NA	NA	NA	NA
1^-Hydroxymidazolam	NA	NA	NA	NA
1-Hydroxypyrene	0.9254	1.2406	NA	0.7136
1-Kestose	0.6319	0.7671	0.3826	2.2185
1-Methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine	2.9086	0.1437	0.2313	0.1765
1-Methyl-3-i+A511sobutylxanthine	0.4428	3.1824	0.4071	0.8230
1-Methyl-3-phenylpropylamine	1.2462	0.8063	1.3701	0.5774
1-Methyladenosine	0.1162	1.9677	0.1903	1.7258
1-Methylhistamine	0.2348	0.9722	2.2167	0.4704
1-Methylnicotinamide cation	0.2863	1.2472	0.1367	2.3298
1-Naphthaldehyde	NA	NA	0.9292	1.1415
1-Naphthoic acid	1.2639	0.2842	1.0084	0.7482
1-NA-PP1	0.1888	2.3206	0.3135	0.6842
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	0.6837	0.7296	NA	1.4446
1-Octadecyl lysophosphatidic acid	0.1691	2.3816	0.0375	0.9437
1-Oleoyl-L-alpha-lysophosphatidic acid	0.5658	1.5539	0.6036	1.0392
1-Palmitoyl Lysophosphatidic Acid	0.0182	1.6229	0.0087	1.0304
1-(p-Fluorophenyl) piperazine	1.0000	NA	NA	NA
1-Phenylpyrrolidine	NA	1.0000	NA	NA
1-Piperazinecarboxamide, N,N-diethyl-4-methyl-	0.5624	1.1705	1.1333	0.9599
1-Piperidinecarboxaldehyde	0.7087	1.2312	0.4073	1.6528
1-(p-Methoxyphenyl)-5-piperidino-1-penten-3-one	NA	0.2286	0.5025	2.0700
1-Propanol, 2-amino-2-methyl-	1.1026	0.9302	0.9605	1.0067
1-Propanol, 3-amino-	0.3297	1.5310	0.5263	1.6130
1-(p-Tolyl)butan-1-one	0.9284	1.4493	0.6927	0.8694
20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid	1.1979	0.4632	1.9159	0.4230
2-(1h-1,2,4-triazol-5-yl)-1h-isoindole-1,3(2h)-dione	NA	1.0000	NA	NA
2-(1-Naphthyl)acetic acid	1.1527	0.4896	NA	1.1025
2-(1-Piperidyl)propan-2-ol	1.4105	NA	0.1791	NA
2-(2-Aminoethyl)pyridine	1.5982	0.1822	1.2973	0.3253
2,2^-Bipyridylamine	0.8250	1.4534	1.1559	0.8121
2,2-Bis[hydroxymethyl]-2,2^,2^^-nitrilotriethanol	0.1762	1.9408	0.1775	1.9014
2,2-Bis(hydroxymethyl)-3-quinuclidinone	0.2935	1.4694	0.3413	1.8957
2-(2-Butoxyethoxy)acetic acid	0.0692	0.5253	0.0605	3.3450
2,2^-Dihydroxy-4,4^-dimethoxybenzophenone	0.7680	1.7592	1.0680	0.6368
2,2^-Dihydroxy-4^,6^-dimethoxychalcone	0.6390	NA	1.0431	1.6356
2,3^,4,5^-Tetramethoxystilbene	1.6143	0.7755	0.7876	0.7328
2^,3^-Dideoxycytidine	0.3017	2.3830	0.5124	0.8029
2,3-Dihydroxy-3-methylbutyric acid	1.0192	NA	0.9616	NA
2,3-dinor Prostaglandin E1	1.2288	0.4734	0.9975	1.2477
2,3-Methylenedioxy Pyrovalerone	0.5839	1.7036	0.6036	0.5678
2,3-Naphthalenedicarboxaldehyde	0.6213	1.5939	0.8657	0.8504
2,3-Naphthalenedicarboxylic acid	1.1373	NA	0.6567	NA
2,3-Pentylone isomer	1.0068	0.9739	1.1515	0.6188
2,3-Pyridinedicarboxylic anhydride	1.1050	0.9436	1.4506	0.7158
2-(3-Pyridyl)-4-methylthiazole-5-carboxylic Acid	NA	NA	NA	NA
2-(3-Pyridyl)benzimidazole	NA	NA	1.0000	NA
2,4(3H,5H)-Furandione	0.5420	NA	1.0219	1.2071
2,4,6-Triallyloxy-1,3,5-triazine	1.2233	0.9604	1.0573	0.6390
2^,4^,6^-Trimethoxychalcone	0.7269	0.5182	2.0514	0.5332
2-[(4-Aminobenzoyl)amino]acetic acid	0.0798	3.1711	0.0380	0.7111
2,4-dichloro-N-propylbenzamide	0.9306	0.7314	0.9738	1.6363
2^,4^-Dihydroxy-4-methoxychalcone	1.2217	0.8200	1.1044	0.5486
2^,4^-Dihydroxyacetophenone	0.7146	1.0194	NA	1.2272
2,4-Dihydroxybenzophenone	0.9051	0.9370	1.1392	0.9728
2,4-Dimethoxyaniline	1.1304	1.2617	1.3560	0.2520
2,4-Dimethylacetanilide	0.8535	0.6922	1.4065	0.9103
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.8372	1.4045	0.9370	0.8617
2-(4-Pyridinyl)malonaldehyde	0.9770	1.2014	0.9089	0.9047
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde	0.9908	0.4157	1.2040	NA
2,5-Di-tert-butyl-1,4-benzoquinone	0.9286	1.6025	0.4178	1.0531
2(5H)-Furanone	1.1249	0.5669	1.8213	0.5374
2^,6^-Dihydroxy-4^-methoxyacetophenone	0.7999	1.3866	0.8542	0.5318
2,6-Dimethylnaphthalene	NA	1.3635	NA	0.5153
2-Acetyl-5-tetrahydroxybutyl Imidazole	0.1636	2.4938	0.1532	1.1894
2-Acetyl-5-(tetrahydroxybutyl)imidazole	0.9573	0.6409	1.3271	1.0747
2-Acetylamino-3-mercapto-3-methylbutyric acid	0.4035	0.3317	NA	1.4653
2-AI	1.1051	NA	NA	0.8949
2alpha-Mannobiose	1.0024	1.2754	0.5089	1.2132
2-Amino-1-phenylethanol	0.9793	1.0057	1.3318	0.6833
2-Amino-2-methyl-1,3-propanediol	0.4773	0.8061	1.1063	1.6104
2-Amino-4-chloro-6-methylpyrimidine	1.1775	0.8225	NA	NA
2-Amino-4-methoxybenzothiazole	NA	NA	NA	1.0000
2-Amino-5-methyl-4-phenylthiazole	0.9211	1.3448	0.9856	0.6453
2-Aminobenzamide	1.3752	0.1436	1.5227	0.4514
2-Aminoethylphosphonic acid	NA	1.0000	NA	NA
2-Aminoisobutyric acid	1.0175	1.0251	0.9947	0.9626
2-Amino-m-cresol	NA	1.2383	0.8405	0.6828
(2-Aminothiazol-4-yl)acetic acid	0.7735	1.2162	1.1776	0.8205
2-Benzoylbenzoic acid	NA	1.2816	0.9926	0.7258
2-Butenedioic acid, 2-methyl-, (E)-	1.1409	0.8702	1.4434	0.4950
2-Butenedioic acid, 2-methyl-, (Z)-	NA	1.1251	0.7498	NA
2-Butenoic acid, 3-methyl-	0.4521	2.4571	0.3770	0.6589
2-carbazol-9-ylbenzoic acid	0.6543	2.2424	0.8533	0.7424
2-Chloroadenosine	0.5925	2.0490	NA	0.5318
2-Chloroquinoline	NA	NA	NA	NA
(+-)-2-cis-4-trans-Abscisic acid	1.2322	1.0223	1.3701	0.3754
2-Cyanoethyl thioether	NA	NA	NA	1.0000
2-(Cyclohexylamino)ethanesulfonic acid	0.7214	0.7072	0.5540	1.8686
2-Deoxy-D-ribose	1.5173	0.2987	1.9186	0.2655
2-DPMP	NA	1.1076	0.8001	0.9898
(2E,6E)-2,6-bis(2-phenylhydrazono)cyclohex-4-ene-1,3-dione	0.8553	1.5064	0.8952	0.6886
2-Ethyl-2-(p-tolyl)malonamide	0.7216	0.8120	1.5661	0.7376
2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone	1.6940	0.0494	1.8340	0.1273
2-Fluoromethamphetamine	0.1708	0.5948	1.1028	2.1317
2-Fluoropalmitic acid	1.7851	1.3842	0.0549	0.0304
2^-Hydroxy-2,3,4^,6^-tetramethoxychalcone	0.7593	1.0630	0.5726	1.6841
2-Hydroxy-2^,4^,6^-trimethoxychalcone	0.3756	0.8425	0.1506	2.4350
2^-Hydroxy-2,5,6^-trimethoxychalcone	0.3809	1.7347	0.9690	0.8905
2^-Hydroxy-3,4,5-trimethoxychalcone	NA	1.0082	1.0891	0.7971
2^-Hydroxy-3,4,6^-trimethoxychalcone	0.9210	1.1027	0.8912	1.1790
2-Hydroxy-3-methoxychalcone	0.9573	0.1264	2.2660	0.1260
2^-Hydroxy-3-methoxychalcone	1.0240	0.1117	2.0054	0.2031
2^-Hydroxy-4^-methoxyacetophenone	0.5614	1.1713	1.1278	1.1565
2^-Hydroxy-4-methylchalcone	1.4389	0.3508	1.6110	0.3871
2^-Hydroxy-5^-methoxyacetophenone	0.5614	1.1713	1.1278	1.1565
2-Hydroxy-5-methoxybenzoic acid	1.4823	0.0765	1.2031	0.0279
2^-Hydroxy-6^-methoxyacetophenone	0.5614	1.1713	1.1278	1.1565
2-Hydroxybenzyl alcohol	1.2469	0.1454	0.6109	1.9255
2^-Hydroxy-beta-naphthoflavone	0.8073	2.1291	0.9363	0.7331
2-Hydroxychalcone	0.6606	0.8610	1.5810	0.6460
2^-Hydroxychalcone	1.7846	0.1752	1.4928	0.3262
2-Hydroxyestradiol	1.7784	0.0734	1.5485	0.0644
2^-Hydroxyflavanone	0.7575	NA	1.3065	0.5016
2-Imino-4-methylpiperidine	1.8238	0.8080	0.6996	0.6687
2-Ketobutyric acid	0.7852	1.1048	1.4025	0.7371
2-keto valeric acid	1.5060	0.2950	2.0423	0.2609
2-Mercaptobenzothiazole	0.5584	2.0346	0.3857	0.9771
(2-Mercaptopropionylamino)acetic acid	1.1010	1.1219	1.0615	0.7124
2-Methoxybenzoic acid	1.4877	0.8409	0.4077	0.7761
2-Methoxybenzylamine	0.0262	2.1061	0.1880	1.6797
2-Methoxynaphthalene	NA	NA	1.0973	0.9805
2-methyl-1,3-Cyclohexanedione	1.0442	0.7321	1.0120	1.2783
2-Methyl-1-Pyrroline	0.9590	0.8277	1.3377	0.8756
2-methyl-3-Pyrimidin-2-yl-Propionic Acid	1.1759	0.3879	1.9964	0.4399
2-methyl-4-phenyl Thiazole	0.1807	2.4854	0.3505	0.8782
2-Methylbutyroylcarnitine	0.6075	0.4876	0.9170	1.9879
2-Methylglutaric acid	0.3277	2.5077	0.3341	0.6966
2-Methylindoline	NA	NA	NA	NA
2-Naphthol	NA	NA	NA	NA
2-Nitrobenzaldehyde semicarbazone	0.5046	0.1067	2.6375	0.0633
2-(N-Morpholino)ethanesulfonic acid	1.4813	0.5993	1.5563	0.2568
2-Octenoic acid, (E)-	1.2318	0.8242	1.1981	0.7657
2-Oxazolidinone, 3-amino-5-(4-morpholinylmethyl)-	1.6708	0.3617	1.1942	0.9244
2-Phenylaminoadenosine	0.9504	0.3502	1.7002	0.5987
2-Phenylbutyramide	0.2164	2.0435	0.2317	1.1777
2-Phenylethanol	0.4524	1.3908	0.7221	1.4738
2-Phenylethynesulfonamide	0.7437	1.0158	0.9205	1.2624
2-Phenylpropionaldehyde	0.8321	1.4383	0.8559	0.7898
2-Phenylpropionic acid	0.4397	0.6908	1.4148	1.4062
2-Phosphonobutyric acid	NA	NA	1.0000	NA
2-Propenoic acid, 3-(4-methoxyphenyl)-	NA	NA	1.0000	NA
2-Propyl-2-pentenoic acid	1.2318	0.8242	1.1981	0.7657
2-Propylbenzimidazole	NA	NA	NA	NA
2-Pyridylacetic acid	0.1116	0.0457	3.8199	0.0228
2-Pyrrolidinone	0.2352	2.4637	0.2297	1.0714
2-Pyrrolidinone, 1-methyl-	0.2278	1.9338	0.2546	1.7524
2-Pyrrolidone-5-carboxylic acid, methyl ester	0.8812	1.1804	0.7490	1.1893
2-Thiouracil	NA	NA	NA	NA
3-(2-Hydroxyethyl)indole	0.0229	0.9765	0.1467	3.0598
3-(2-(methylamino)ethyl)-1H-indol-5-ol	0.8759	0.0141	1.9523	0.0449
3-(2-Pyridyl)propan-1-ol	0.8834	1.0262	1.4133	0.6770
3,3-Dimethylglutaric acid	1.9515	0.1585	1.3257	0.1398
3,4-Dihydrocoumarin	0.5169	1.9097	0.5678	1.0169
(3,4-Dihydroxyphenyl)ethanol	0.6760	0.7081	0.7384	2.0969
3,4-Dihydroxyphenyl ethanol	0.9390	1.1364	0.6304	1.2942
3^,4^-Dimethoxy-2^-hydroxychalcone	0.9440	0.9705	1.2668	0.7204
3,4-Dimethylbenzoic acid	0.2323	2.6216	0.1826	0.6381
3^,4^-Methylenedioxy-alpha-pyrrolidinopropiophenone	1.5054	0.7256	0.9626	0.8065
3,5,7,3^,4^-Pentahydroxyflavanone	NA	NA	NA	NA
3,5-Dihydroxybenzyl alcohol	0.7568	0.7555	1.2239	1.1468
3,7,3^-Trimethoxyflavone	1.3999	0.6340	0.9132	0.7080
3,7,8,4^-Tetramethoxyflavone	0.7260	0.6462	1.4321	1.0381
3,7-Dimethyluric acid	NA	1.3730	NA	0.4405
3-Acetoxypyridine	0.1129	0.0535	3.8014	0.0322
3-Acetyl-3-methyldihydrofuran-2-one	1.2611	0.5167	1.3592	0.7942
3-Acetyl-7-diethylaminocoumarin	1.4488	0.0078	1.8750	0.0214
3-Acetyl-8-methoxycoumarin	NA	NA	NA	NA
3-Acetylcoumarin	0.8531	0.6794	1.6434	0.6638
3alpha,6alpha-Mannotriose	0.6417	0.8240	0.4114	2.1230
3alpha,7alpha,12alpha-Trihydroxycholestanoic acid	0.6643	0.9787	0.7817	1.5752
3-Amino-4-hydroxybiphenyl	0.5505	0.9087	2.0806	1.2257
3-Aminobenzenethiol	NA	NA	NA	NA
3-Aminobutanoic acid	0.9116	1.4576	0.4491	1.1817
3-Aminocoumarin	1.6062	0.5024	0.9025	0.4502
3-Aminopyrazine-2-carboxylic acid	0.6496	1.1628	1.5236	0.8775
3-Aminopyridine	0.3122	3.1623	0.3259	0.1996
3-Aminoquinoline	1.3561	NA	0.2878	NA
3beta-Hydroxy-5-cholenoic acid	1.5201	0.4233	0.5755	1.5331
3-Buten-2-ol, 2-methyl-	1.0546	0.7635	1.5337	0.6483
(3-Carboxypropyl)trimethylammonium cation	0.5387	1.4012	0.5037	1.5564
3-Chloro-N,N-dimethylaniline	NA	NA	NA	1.0000
3-Chlorotyrosine	1.0000	NA	NA	NA
3-Cyano-7-hydroxycoumarin	0.8140	1.6598	0.7272	0.5906
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	0.9993	0.7685	1.3726	0.7956
3-Deaza-2^-deoxyadenosine	0.0805	3.6766	0.1031	0.0323
3-Ethylethcathinone	0.1034	1.1918	0.1009	2.8925
3-Fluoromethamphetamine	NA	NA	1.0000	NA
3-Fluoromethcathinone	0.5937	1.1382	1.8014	0.4667
3-Formylchromone	0.7508	1.4984	NA	1.0000
3-Guanidinopropanoate	0.6211	0.1737	0.0115	3.1937
3^-Hydroxy-5,6,7,4^-tetramethoxyflavone	0.3977	0.4312	NA	1.3904
3-Hydroxy-7,2^,3^-trimethoxyflavone	0.9123	1.1754	NA	NA
(3-hydroxy-8-methyl-8-azabicyclo[321]octan-2-yl)methyl benzoate	0.3265	0.3926	2.7210	0.9060
3^-Hydroxy-D-sepiapterin	NA	1.2150	NA	0.5699
3-Hydroxyflavone	NA	NA	1.0000	NA
3-Hydroxykynurenine	0.4276	1.3207	0.8915	1.3602
3-Hydroxymandelic acid	1.4823	0.0765	1.2031	0.0279
3-Hydroxyoctadecanoic Acid	0.9121	0.4420	1.8417	0.8041
3-Hydroxypyridine	1.2142	0.8924	1.4379	0.4555
3-Hydroxyquinidine	0.1565	2.9412	0.1457	0.1131
3-Indoleacetic acid	0.8337	1.4579	1.2183	0.4843
3-Indoxyl phosphate	NA	1.0000	NA	NA
3-Isopropylmalic acid	0.7120	0.7203	0.5834	2.7174
3-Methoxytyramine	1.0168	0.3927	1.8219	0.2978
3-Methyl-2-buten-1-ol	1.0546	0.7635	1.5337	0.6483
3-methyl-2-nitrophenyl acetate	NA	NA	NA	1.0000
3-Methyl-2-oxopentanoic acid	0.8435	2.6711	0.8519	0.7996
3-Methyl-4-pentenoic acid	0.9727	0.9069	1.1112	1.0339
3-Methyladenine	0.9496	0.7450	0.5336	1.7463
3-Methyladipic acid	1.3536	0.6924	1.2117	0.6009
3-Methyl-gamma-butyrolactone	0.5378	1.4380	0.3849	1.7103
3-Methylglutaric acid	0.2124	2.2370	0.2308	0.8206
3-methyl-N-2-naphthylbutanamide	0.8608	0.5369	1.5766	0.7076
3-(Methylthio)-1-propanol	NA	NA	1.0000	NA
3-Methyluridine	0.8048	2.5199	0.1787	0.1158
3-Methylxanthine	0.4377	1.9054	0.5150	1.0857
3-(N-Morpholino)-2-hydroxypropane sulfonic acid	1.1770	0.9872	0.8172	1.1214
3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid	0.5718	1.3262	1.6372	0.4974
3-O-Methyl-L-DOPA	1.3748	NA	0.7955	0.3874
3-Oxo-1,8-octanedicarboxylic acid	0.3519	1.8199	0.3677	1.5425
3-Phenoxy-1-propanol	0.7935	1.4633	0.8708	0.8035
3-Pyridinecarboxaldehyde	0.9954	0.9744	1.1152	0.9124
3-Pyridinecarboxamide, 1,6-dihydro-1-methyl-6-oxo-	0.7182	0.4546	0.1762	2.6510
3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-	0.6881	1.2760	1.1670	0.8690
3-Pyridinemethanol	0.5633	0.7219	0.5606	2.1543
3-Pyridylacetic acid	0.1131	0.0467	3.8133	0.0269
3-Ureidopropionic acid	0.2651	1.7115	0.1123	1.9111
4-(1-piperazinyl)-1H-Indole (hydrochloride)	1.6755	0.1907	1.4440	0.2076
4,2^,5^-Trihydroxychalcone	1.4753	0.1754	0.2240	NA
4,2^-Dihydroxy-3-methoxychalcone	1.0066	1.4425	0.7769	0.9529
4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropanesulfonic acid)	1.0598	0.7179	1.0286	0.7967
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid	1.4671	0.2766	1.6099	0.2517
4-(4-Aminophenoxy)aniline	0.4904	0.9641	0.6738	2.0892
4-(4-Chlorophenyl)-4-hydroxypiperidine	NA	NA	NA	NA
4,4^-dimethyl[1,1^-biphenyl]-2,2^,5,5^-tetrol	0.7346	1.3052	0.9935	1.0563
4^,5-Dihydroxy-7-methoxyflavanone	NA	0.7000	0.3314	2.0457
4,5-diphenyl-1,2,3-Thiadiazole	NA	1.0000	NA	NA
4,6-Dihydroxypyrimidine	0.4322	1.9236	0.7859	0.7058
4^,6^-Dimethoxy-2^-hydroxy-3-nitrochalcone	NA	NA	1.0000	NA
4,6-Dioxoheptanoic acid	1.8313	0.6656	1.3030	0.2000
4-Acetyl-1-methylcyclohexene	0.6412	0.6538	1.1418	0.9961
4-Amidinophenylmethanesulfonyl fluoride	0.9192	NA	1.0808	NA
4-Amino-1-butanol	0.6225	0.7143	1.8693	0.7939
4-Amino-2-methylpyrimidine-5-carbonitrile	0.3016	0.7496	2.4412	1.0042
4-Amino-5-hydroxymethyl-2-methylpyrimidine	1.6418	0.5934	1.1076	0.6572
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline	0.6495	2.1546	0.7567	1.3988
4-Amino-7-chloroquinoline	0.9496	1.1959	NA	0.8293
4-Amino-9-methoxypsoralen	0.2565	3.2099	0.4987	0.4254
4-Aminobenzoic acid	0.4684	0.3886	0.5040	2.6390
(4-Aminobutyl)phosphonic acid	0.6126	2.3256	0.6781	0.4766
4-(Aminomethyl)benzoic acid	1.4877	0.8409	0.4077	0.7761
4-Aminomethylindole	NA	0.7640	1.0016	1.0781
4-Aminopyridine	0.7939	2.0019	0.6657	0.5385
4-Chloro-3,5-dimethylphenol	0.1460	1.7822	0.3630	0.5966
4-Chlorobenzene-1,2-diamine	1.7132	0.7106	NA	0.5762
4-Chloro-L-phenylalanine	NA	NA	NA	NA
4-Chloromethandienone	0.4349	1.5644	0.4881	1.2156
(4-Chlorophenyl)biguanide	0.8411	1.2893	1.0274	0.8285
4-Chromanone	0.5105	1.9141	0.5691	1.0192
4-Cyanoindole	1.6097	0.3903	NA	NA
4-Dimethylamino-2^,4^,6^-trimethoxychalcone	0.3978	0.4246	0.7161	2.4614
4-(Dimethylamino)cinnamaldehyde	0.7799	0.8974	0.4790	1.4182
4-Ethoxy-7-methoxycoumarin	0.8112	1.1180	1.2568	0.8650
4-Ethoxycoumarin	0.9936	1.0874	1.0089	0.9325
4-Ethynylaniline	1.0408	1.1202	1.1495	0.6895
4-Fluoromethcathinone	NA	2.5675	0.2163	NA
4-Formylbenzonitrile	NA	1.0956	NA	0.9522
4-formyl Indole	0.6158	0.1514	3.1624	0.0703
4-Guanidinobutanoic acid	0.7567	0.8588	1.0043	1.3802
4-Hexylresorcinol	1.0114	1.2149	0.8931	0.8806
4-Hydrazinobenzenesulfonic acid	1.0856	0.4031	1.1210	0.5930
4-Hydroxy-4^-methyldiphenylamine	0.9976	0.9250	2.5193	0.5527
4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid	NA	NA	NA	NA
4-Hydroxybenzaldehyde	0.6301	2.1783	0.9702	0.6241
4-Hydroxybutanoic acid lactone	1.0014	1.0097	0.8032	1.1858
4-Hydroxyisoleucine	0.4508	2.2345	0.7888	0.5259
4-Hydroxy-L-glutamic acid	NA	1.1194	NA	0.8606
4-Hydroxynaphthalene-1,2-dione	NA	1.0000	NA	NA
4-Hydroxynonenal	0.6712	1.4203	0.5711	1.2179
4-hydroxy Nonenal-d3	NA	NA	NA	NA
4-hydroxy Nonenal Mercapturic Acid	0.7149	0.8049	1.3370	1.1431
4-Hydroxypropranolol	2.4438	0.1927	1.0435	0.2392
4-Hydroxypyridine	1.2142	0.8924	1.4379	0.4555
4-Imidazoleacetic acid	1.0253	1.0166	0.6494	1.3087
4-Imidazoleacrylic acid	0.7811	1.0172	1.2931	0.9086
4-Imidazolecarboxaldehyde	1.3137	1.2399	0.7679	0.6785
4-Methoxy-4^-(methylthio)chalcone	0.0637	0.5979	0.0134	4.1000
4^-Methoxy-alpha-pyrrolidinopropiophenone	0.9401	1.0272	0.9479	1.0646
4^-Methoxyflavanone	0.4170	1.4947	0.3847	1.7530
4^-METHOXYFLAVONE	0.3940	0.8549	1.1730	1.9272
4-Methoxythiobenzamide	NA	NA	NA	NA
4-Methyl-1H-pyrazole	1.0892	0.9831	0.9591	0.9686
(4-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone	0.1041	2.7539	0.1195	0.2023
4-Methyl-5-thiazoleethanol	0.6869	0.6366	1.8932	0.7189
4^-Methylacetophenone	1.1142	1.3589	1.0024	0.5315
4^-Methyl-alpha-pyrrolidinobutiophenone	0.1359	1.8816	0.7915	1.2127
4^-Methyl-alpha-pyrrolidinopropiophenone	0.8919	0.4407	1.6939	0.8463
4-Methylbenzylamine	0.0089	1.8286	0.0489	2.2373
4-Methylcatechol	0.9454	1.0712	1.0277	0.9367
4-Methylcinnamic acid	1.0688	0.6746	0.8609	1.1324
4-Methylmethcathinone	1.0569	0.4679	1.2451	0.7030
4-Methyl-N-((4-methyl-1-piperazinyl)carbonyl)benzenesulfonamide	1.6504	0.6309	0.7710	0.5437
4-Methylumbelliferyl heptanoate	0.3209	0.2269	2.5072	0.9449
4-Morpholinopropanesulfonic acid	0.9933	0.7979	1.0706	1.1180
4-Nitro-1,3-benzenediamine	2.0523	0.0796	NA	1.1313
4-Nitrobenzylamine	0.7947	0.5764	0.2378	2.3912
4-Nitrosodiphenylamine	0.8773	1.0822	0.8502	1.1161
4-O-beta-Galactopyranosyl-D-mannopyranose	0.0690	3.3928	0.1613	0.1110
4-Penten-2-ol	1.0546	0.7635	1.5337	0.6483
4-phenyl-1,2,3-Thiadiazole	NA	NA	NA	NA
4-phenyl-5-methyl-1,2,3-Thiadiazole	0.5295	1.2238	0.9352	1.1325
4-Phosphonobutyric acid	NA	NA	NA	NA
4-Piperidinemethanol, a,a-diphenyl-	0.0178	1.2277	0.0310	3.1829
4-Pyridinecarboxaldehyde	NA	NA	NA	NA
4-Pyridinecarboxylic acid	1.1032	0.8746	1.1501	0.8721
4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-	1.0312	0.9224	1.3064	0.7400
4-Pyridylamidoxime	0.8129	1.4255	0.7310	1.0513
4-Pyrimidine Methanamine (hydrochloride)	0.7337	1.6094	0.6374	0.9831
4-Quinolone-3-Carboxamide Furan CB2 Agonist	0.2980	1.3577	0.3113	1.9094
(4R)-4-Hydroxy-L-glutamic acid	0.8521	1.0712	1.3825	0.7146
4-(tert-Butylamino)-6-ethylamino-5H-1,3,5-triazin-2-one	2.6494	0.5464	0.6284	0.1758
4-(Trifluoromethyl)benzylamine	0.9763	0.9295	0.5249	1.5693
5-(3-Indolylmethylene)barbituric acid	NA	0.6578	1.1699	1.0012
5-(4,4,6-trimethyl-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)naphthalene-2-sulfonic acid	0.3868	NA	0.3675	1.6229
5,5-Dimethylimidazolidine-2,4-dione	0.9089	1.7801	0.7575	0.6224
5,6-Dihydro-6-methyl-4H-1,3-thiazin-2-amine	NA	NA	NA	1.0000
5,7-Dimethoxy-3-hydroxyflavone	NA	NA	NA	1.0000
5-Allyloxypsoralen	NA	1.2198	0.7250	0.8078
5-Amino-2-p-toluidinobenzenesulfonic acid	0.7609	2.3040	0.7936	NA
5-Aminoimidazole-4-carboxamide	0.1325	3.0370	0.1631	0.1574
5-Aminoimidazole-4-carboxamide-1-betaD-ribofuranosyl 5^-monophosphate	NA	NA	NA	NA
5-Aminolevulinic acid	0.5081	1.8609	0.2163	1.4148
5-Aminosalicylic acid	1.3076	0.2083	2.1158	0.3683
5-Aminouracil	NA	NA	NA	NA
5-Aminovaleric acid	0.6451	1.2322	0.8967	1.2259
5-APB	0.8111	0.8939	0.8757	1.5375
5-benzyl-5-(pyridin-3-yl)imidazolidine-2,4-dione	0.7527	0.6612	1.1978	1.4730
(5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone	1.1438	0.5175	1.7632	0.6145
5-ethyl-2-nitro-9h-carbazole	1.6990	0.6865	1.1188	0.7877
5-Fluorouracil	NA	NA	NA	NA
5-(Galactosylhydroxy)-L-lysine	0.5856	0.2027	2.8212	0.2341
5-Hydroxy-2-methylpyridine	1.4091	0.3084	2.1225	0.2010
5-Hydroxyisovanillic acid	0.9643	0.8839	1.1993	0.9055
5-Hydroxy-L-tryptophan	0.0646	1.9704	0.0848	2.0858
5-Hydroxymaltol	NA	0.2410	NA	1.7590
5-Hydroxymethyl-2-furaldehyde	0.6602	2.5209	0.5604	0.3451
5-(Hydroxymethyl)uracil	NA	1.0000	NA	NA
5-iPF2alpha-VI	0.2304	2.0774	1.6286	0.1264
5-L-Glutamyl-L-alanine	0.4833	1.9754	1.2288	0.2361
5-Methoxyflavanone	0.4220	1.5133	0.3536	1.7625
5-Methoxyindoleacetate	0.2742	3.0059	0.4108	0.3898
5-Methoxytryptamine	0.4912	0.9905	0.8915	1.1909
5-Methoxytryptophol	0.8989	NA	1.2528	NA
5-Methyl-2-furaldehyde	1.2936	0.4408	1.9052	0.3604
5-Methyl-5,6-Dihydrouracil	0.2491	2.2254	0.0445	1.3104
5-Methyl-5-phenylhydantoin	2.1714	0.4062	0.6428	0.4348
5-METHYL-7-METHOXYISOFLAVONE	0.5291	1.3712	1.0011	1.0987
5-Methylcytidine	1.1481	1.3585	0.9543	0.5277
5-Methylcytosine	0.3997	1.8603	0.2587	0.9446
5-Nitro-2-toluidine	0.6495	0.5376	0.5886	2.4726
5-Nitrosopyrimidine-2,4,6-triamine	1.7386	0.6838	0.7243	1.0114
5S,12R-Dihydroxy-6Z,8E,10E,14Z-eicosatetraene-1,20-dioic acid	0.5105	1.2210	0.6123	3.2814
5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid	2.4476	0.0914	1.3609	0.1362
5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester	2.7797	0.8045	0.0284	0.0176
6,6^-(1,2-phenylene)bis(1,3,5-triazine-2,4-diamine)	1.2004	0.8315	0.9136	0.8634
6,7-Dimethoxy-2-phenylquinoxaline	NA	1.4947	NA	0.1756
6,7-Dimethyltetrahydropterin	0.1220	2.4061	0.1157	1.5520
6,9-Diamino-2-ethoxyacridine	1.1468	1.3156	0.5630	0.7932
6-Aminocaproic acid	0.9286	1.0486	0.9689	1.0539
6-Aminopyridine-3-carboxamide	0.2839	2.0183	0.3668	1.2677
6-Azauridine	0.8461	1.1539	NA	NA
6-Benzylaminopurine	0.2263	0.2883	0.2069	4.1941
6-Benzyloxycarbonylaminohexanoic acid	0.3493	1.1173	0.4528	2.0155
6beta-Hydroxytestosterone	0.1287	3.5469	0.1632	0.2450
6-Ethoxy-4-methylcoumarin	1.3398	0.6607	0.6519	1.1928
6-Ethyl-3-formylchromone	1.0000	NA	NA	NA
6-Fluorochromone-3-carboxaldehyde	NA	NA	NA	NA
[6]-Gingerol	0.3776	0.3794	0.7231	2.2433
6H-Purin-6-one, 2-(dimethylamino)-1,7-dihydro-	0.2530	2.2261	0.6853	0.8356
6-Hydroxy-2^-methoxyflavone	0.9890	NA	NA	1.0110
6-Hydroxydopamine	1.5585	0.2206	2.0205	0.2004
6-Hydroxymelatonin	0.7415	0.7456	1.7334	0.7796
6-Maleimidocaproic acid	1.4946	0.6409	0.9162	1.0981
6-Mercaptopurine	0.8670	NA	NA	1.1330
6-Methoxychromanone	0.7734	1.1130	0.5641	1.9217
6-Methyl-2-thiouracil	NA	NA	NA	NA
6-Methylchromanone	1.5200	0.7614	0.3677	0.7881
6-Methylmercaptopurine	NA	NA	NA	NA
6-Methylthiochromanone	NA	NA	0.2198	1.7802
6-(Methylthio)guanine	NA	1.0000	NA	NA
6-Methyluracil	1.3976	0.2755	2.0541	0.2729
6-Propyl-2-thiouracil	NA	NA	NA	NA
6-tert-Butyl-3-methylsulfanyl-2H-1,2,4-triazin-5-one	NA	0.8672	1.0415	1.1121
7,2^-Dimethoxy-3-hydroxyflavone	NA	NA	NA	1.0000
7,8,4^-Trihydroxyisoflavone	0.2090	1.1430	0.3116	2.5571
7,8-Diallyloxy-4-methylcoumarin	0.1940	3.1105	0.3814	0.4261
7,8-dihydro-L-Biopterin	0.4756	0.6203	0.4948	2.4093
7,8-Dihydroneopterin	1.1028	0.9128	1.1411	0.7990
7,8-DIHYDROXYFLAVONE	1.3913	0.6658	0.8893	0.4925
7-Aminonitrazepam	0.1297	2.4368	0.1117	0.1926
7-Benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid	NA	NA	NA	NA
7-Chloro-3-methylquinoline-8-carboxylic acid	1.0000	NA	NA	NA
7-chlorothieno[2,3-c]Pyridine	0.7934	0.9829	1.2237	NA
7-Diethylamino-3-(3,4-dimethoxyphenyl)coumarin	0.3160	2.1920	0.3901	1.5209
7-Diethylamino-3-(4-ethoxyphenyl)coumarin	1.0630	1.1749	0.7080	1.0895
7-Diethylamino-3-formylcoumarin	1.0137	0.6281	1.8741	0.4841
7-Diethylamino-3-phenylcoumarin	0.4368	1.2715	0.8701	0.8672
(+/-)7-epi Jasmonic Acid	1.5808	0.5904	1.2122	0.6166
7-Hydroxy-4-methylcoumarin-3-acetic acid	0.0528	1.9806	0.0535	2.1413
7-Hydroxychlorpromazine	NA	1.0000	NA	NA
7-Hydroxyflavanone	0.7274	1.2506	1.1916	0.5133
7-Hydroxyisoflavone	NA	1.1089	0.9974	0.8989
7-Keto-8-aminopelargonic acid	2.4888	0.0705	0.4972	0.0507
7-Methoxyflavanone	1.0483	0.9147	1.0074	0.9681
7-Methyladenine	0.9802	1.1389	1.0571	0.8238
7-Methylguanine	0.4786	1.1462	1.1349	1.2403
7-Nitroindazole	NA	1.0000	NA	NA
7-piperazin-1-yl-Isoquinoline (hydrochloride)	1.0630	NA	NA	0.8740
7-Piperazin-1-yl-thieno[2,3-c] Pyridine (hydrochloride)	NA	1.5020	NA	0.4980
7(S),17(S)-Dihydroxy-8(E),10(Z),13(Z),15(E),19(Z)-docosapentaenoic Acid	1.0568	0.7415	0.7603	1.4231
8,11-eicosadiynoic acid	0.5416	1.8007	0.4049	1.2275
8-Allyloxypsoralen	NA	0.6619	NA	1.1691
8-Chlorotheophylline	NA	NA	NA	NA
8-Methoxycoumarin	1.0985	0.9799	1.0397	0.8819
8-Methoxycoumarin-3-carboxylic acid	1.0000	NA	NA	NA
8-METHYLCAFFEINE	0.1088	1.5661	0.1686	2.1565
8-piperazin-1-yl-Isoquinoline (hydrochloride)	0.6939	1.0956	1.1895	1.0621
9,10-Dihydroxy-12Z-octadecenoic acid	1.4164	1.7264	0.4179	0.4393
9(10)-EpOME	1.4259	1.7402	0.4039	0.4300
9,12-Octadecadiynoic Acid	0.3456	NA	1.7700	0.1525
9-Aminoacridine	0.8984	1.4329	0.9177	0.9034
9-Ethyl-9H-carbazol-3-ylamine	0.7546	1.5584	0.9529	0.7267
9-Octadecenamide, (Z)-	3.2350	0.0425	0.6331	0.0527
9-Oxo-10E,12Z-octadecadienoic acid	0.6690	1.4174	0.5750	1.3387
9-OxoOTrE	2.2216	0.2947	1.1879	0.3426
9-Oxo-prosta-10,12Z,14E-trienoic acid	2.2754	0.4183	0.7438	0.5369
9S,11R,15S-Trihydroxy-13E-prostaenoic acid	0.7448	1.6320	0.8714	0.7389
9(S)-HODE	0.9054	1.4545	0.5663	1.0739
9(S)-HODE-d4	0.7693	2.1058	0.3318	1.1273
9(Z),11(E)-Conjugated Linoleic Acid	2.1051	0.1437	1.4772	0.4322
Abacavir	2.3468	0.1623	1.0223	0.1212
Abu-His-OH	1.1782	0.1111	1.2725	0.0733
Acebutolol	0.6025	1.1490	0.7081	1.5910
Acetamiprid	1.2944	0.7056	NA	NA
Acetic acid, ethoxy-, ethyl ester	1.1530	NA	0.7392	0.9009
ACETOCHLOR	1.0106	NA	0.8655	1.3614
Acetohexamide	0.7087	2.4929	0.3500	0.6277
Acetonitrile	1.0084	NA	1.0637	0.5757
acetophenone	0.5039	1.1014	0.3763	2.2076
Acetyl-DL-carnitine	0.1355	2.1275	0.1104	1.6266
Acetyl-DL-Leucine	0.8039	1.3077	1.0963	0.7920
Acetyl-DL-Valine	1.0223	0.8531	1.1687	0.9559
Acetyl-L-carnitine	0.1580	2.1120	0.1157	1.6143
Acetyl Podocarpic Acid Anhydride	0.9408	0.0834	1.7504	0.0734
Acetylvalerenolic acid	1.4058	0.5398	1.3033	0.7510
ACEXAMIC ACID	0.9886	0.7520	1.3956	0.8637
Achillin	1.0442	0.5932	1.3320	0.6906
Acipimox	0.6001	1.8195	0.5672	0.9258
Acridine Orange	0.0374	2.7235	0.1946	0.9595
ACRIFLAVINIUM	0.8759	0.9225	1.6139	0.6487
Ac-Tyr-OEt	2.2727	0.3345	0.8260	0.2860
Acyclovir	0.9300	0.8838	1.3119	0.5283
Adenine	0.4717	2.3322	0.4104	0.7857
Adenine, N6-methyl	0.4829	2.3980	0.5347	0.5328
Adenosine	0.3621	2.4306	0.4306	0.7766
Adenosine, 2^-deoxy-	0.4119	2.2372	0.3194	1.0315
Adiphenine	0.4448	0.4410	1.5896	1.4058
Adipic acid	1.0939	0.0418	1.6681	0.0276
Adrenochrome	0.6344	2.4160	0.6408	0.5921
Aflatoxin B1	NA	NA	NA	NA
Agomelatine	0.4609	1.3938	1.2376	0.8226
AICAR	0.6051	1.9911	0.7288	0.5489
Ajmalicine	1.3869	NA	0.9022	0.8131
Ala Ala Ala Arg Phe	0.0159	1.5769	0.0087	1.1130
Ala-Ala-Arg	NA	1.0663	0.9966	0.9370
Ala Ala His	0.6397	2.1544	0.2378	0.1740
Ala-Ala-Lys	0.6051	1.6662	0.6263	1.2112
Ala Arg Asp Pro Val	0.0532	0.1476	0.0684	2.5049
Ala Arg Glu Arg	0.3150	0.5457	0.5249	1.8566
Ala Arg Gly	1.3355	0.3621	1.3456	0.8728
Ala Asp His	0.7219	0.8656	1.2715	1.1410
Ala Gln Thr	0.8404	0.1913	2.6245	0.2629
Ala Glu Phe His Phe	0.0982	3.5920	0.2360	0.5935
Ala-Gly	1.1823	1.1046	0.9663	0.7468
Ala-Gly-Arg	0.5601	1.5607	0.8176	1.0616
Ala Gly Glu	0.8536	0.3025	2.4548	0.2365
Ala Gly Leu Val Ser	0.2074	0.3415	0.4363	3.0148
Ala-His	2.3917	0.2670	1.1401	0.2012
Ala His Ala	0.6397	2.1544	0.2378	0.1740
Ala-His-OH	1.6979	0.6622	0.6609	0.9766
Ala-Ile	0.8782	0.7303	1.2501	1.1414
Ala Leu Leu	0.8126	0.9760	1.1731	1.0384
Alanap	0.8612	1.3272	1.3132	0.4547
ALANYL-dl-LEUCINE	0.7399	0.8926	1.4441	0.9234
Ala Phe Ile Arg	0.6245	0.6262	0.8407	2.2714
Ala-Pro	0.9216	1.3538	0.8331	0.8914
Ala Pro Ala	0.6829	1.3744	0.4894	1.4533
Ala Pro Ala Pro Lys	0.1243	1.9617	0.1574	1.3386
Ala Ser Lys	1.4759	0.0644	2.0839	0.2822
Ala Ser Phe Glu	0.0015	1.1399	0.0015	2.7639
Ala-Thr	0.1034	0.8452	0.1125	2.9389
Ala Thr Ile Lys	0.1487	0.2953	0.4242	3.1318
Ala-Val	0.7156	1.1636	1.1090	1.0118
Ala-Val-Lys	0.7026	1.7827	0.5167	0.9980
albendazole	0.5065	NA	1.4670	1.0265
ALBIZZIINE	0.8530	0.9508	1.9911	0.2051
Alfuzosin	2.3837	0.2766	0.7919	0.2378
ALIZARIN	NA	1.0000	NA	NA
Allopurinol riboside	2.3148	0.5641	0.6607	0.4012
ALPHA,BETA-TREHALOSE	0.9879	0.6465	0.5007	1.8648
alpha-CMBHC	0.4233	1.0437	0.3728	2.1019
alpha-Cyano-4-hydroxycinnamic acid	0.4049	1.8972	0.6232	1.0747
(-)-(alpha)-Kainic acid	1.8162	0.4304	1.4502	0.3031
alpha-Methyl cinnamic acid	0.4657	1.9670	0.6086	0.8661
alpha-Methyl-L-tyrosine	2.9461	0.1063	0.7427	0.0173
alpha-Phenylcyclohexylglycolic acid	1.0338	0.7231	1.2704	0.8662
alpha-Pyrrolidinopentiophenone	0.6073	1.4767	0.6116	1.2657
Alprenolol	1.2010	NA	0.7488	NA
a-L-Rhamnose	0.1969	2.1988	0.0841	0.5137
AM1220	1.2229	2.0366	0.5234	0.6369
AM1235	1.1599	NA	NA	0.5202
Amiloride	0.8856	1.0828	1.1979	0.8491
Aminodiphenylmethane	0.8366	1.2452	1.4211	0.5653
Aminoglutethimide	1.0331	0.7362	1.4371	0.7153
Aminoguanidine	NA	1.1755	0.8245	NA
AMIPRILOSE	1.2246	0.1136	2.3124	0.2608
Ammelide	NA	NA	NA	NA
Ammeline	1.0805	1.3319	0.8176	0.4891
Amoxapine	NA	2.7557	NA	0.1222
Ampicillin	0.6959	1.4863	0.6934	0.4861
AMRINONE	1.2181	0.5773	1.4819	0.3044
ANABASAMINE	0.7534	1.0491	0.2778	2.1741
Anabasine	0.5288	1.3527	0.4566	1.5604
Anastrozole	0.3531	2.6724	0.1904	0.7031
Angelicin	1.5617	1.3846	0.4841	0.7668
Aniline	1.0954	1.7206	0.8416	0.5008
Anthranilic acid	0.1116	0.0457	3.8199	0.0228
antipyrine	0.5085	NA	0.9403	2.0427
Apocynin	0.5605	1.1717	1.1282	1.1569
Apomorphine	0.3093	1.3516	0.7634	1.1832
Apraclonidine	NA	NA	NA	NA
Arachidonic acid methyl ester	3.2607	0.3338	0.0777	0.0488
Arachidonoyl amide	0.9871	1.1575	0.9349	0.9181
Arbutin	NA	NA	1.0000	NA
Arctigenin	0.5509	0.6375	1.7871	1.6123
Arg-Ala	0.5914	1.1330	0.8722	1.4034
Arg Ala Leu Lys	1.2156	0.5312	1.4515	0.7797
Arg-Ala-Lys	0.4872	0.5226	1.0727	1.9122
Arg Ala Thr	0.5894	1.5469	0.5764	0.8225
Arg Asn Ile Val Ala	0.1320	2.3661	1.4175	0.1971
Arg Asp Val Glu	1.0214	NA	1.3518	0.2536
Arg Glu Ser	2.2934	0.0935	0.5389	0.0855
Arg Glu Ser Leu Glu	0.8611	1.0049	1.1030	NA
Arg Gly Asp	0.3063	3.6451	0.1679	0.1583
Arg Gly Leu	0.8682	0.7300	1.1084	1.2663
Arg His His	0.0825	1.7900	0.0699	1.1173
Arg Ile Gln	0.4359	0.1899	0.3364	2.8904
Arg Ile Glu Asp	0.7389	0.6593	1.1981	1.0235
Arg Ile Thr	0.7030	1.1167	0.9070	1.3036
Arg Met Ala	0.1033	3.4441	0.1938	0.4830
Arg Phe	1.7915	0.0578	1.4228	0.0729
Arg-Ser	0.4088	1.4508	0.7859	1.3546
Arg Thr Glu	0.9723	1.2348	0.8170	0.9758
Arg Thr Leu Ser Asp	0.5575	0.9600	0.2866	2.1960
Arg-Thr-Lys	1.1826	0.6377	1.2697	0.8651
Arg-Tyr-Arg	0.6194	0.2815	1.8266	0.4294
Arg Tyr Gln Lys	1.2542	0.4263	1.1100	1.1690
Arg Tyr Met	NA	1.0971	0.7385	1.0093
Arg Val Phe	0.1746	2.2814	1.4787	0.0653
Artemetin	0.6650	1.5720	0.6012	0.8297
Artemisinin	1.1331	0.8776	0.9511	1.0231
Ascochitin	0.2301	3.1882	0.2194	0.2059
Asn Asp Glu Arg	0.7863	0.1204	1.6763	0.0645
Asn Asp Gly Val Glu	0.4137	NA	1.6688	0.0837
Asn His Phe Asp	0.5322	NA	1.2395	0.0310
Asn Ile Lys Asp	0.0539	1.7868	0.0448	0.8546
Asn Leu Lys Asp	0.0660	3.4140	0.1022	0.3591
Asn Leu Pro Ala Lys	0.1102	2.3998	1.4484	0.0906
Asn Leu Pro Ile Asn	0.0404	2.8404	0.0482	0.7419
Asn Lys Phe	0.0704	1.6343	0.1403	0.8088
Asn-Nap-OH	0.0375	NA	0.0528	1.4774
Asn-Pro	0.0448	2.9838	0.0163	0.8441
Asn-Tyr-Arg	1.2207	NA	1.1310	0.0759
Asp-Abu-OH	NA	1.6474	NA	0.7842
Asp Ala His	0.7040	0.8582	1.3005	1.1372
Asp Arg Phe	0.5268	1.3689	0.7660	0.9693
Asp Arg Tyr	0.4657	2.4815	0.4834	0.3542
Asp Arg Val	0.5549	2.1453	0.6797	0.9058
Aspartame	0.9257	NA	0.3354	2.4035
Asp Asn Phe Lys Ala	4.9753	0.0037	NA	0.0070
Asp Gly His Ser Thr	0.1178	0.1415	NA	1.8664
Asp Gly Val	3.3443	0.0275	0.5817	0.0466
Asp His Ala	0.4094	1.4563	0.9287	1.2056
Asp-Pro	1.0252	1.4810	0.5740	0.9198
Asp Thr Gly Thr Ile	0.5943	1.7974	NA	0.7389
Asp Tyr Asn Leu Leu	1.2517	0.0890	1.3575	0.0644
Asp Val His	0.5909	0.3066	2.6862	0.2745
Atenolol	0.9151	0.3719	1.0616	1.6265
Atrazine	1.2494	0.7183	1.5673	0.4649
Aucubin	NA	2.0586	0.0544	0.2744
Avobenzone	0.8402	0.9169	1.1536	1.0402
Azamethiphos	NA	NA	NA	NA
Azatadine	1.4844	0.0848	1.3596	0.0658
Azelaic acid	2.3056	0.5063	0.6133	0.5254
Azithromycin	0.0229	0.0042	0.0073	1.9871
Baicalin	NA	NA	NA	NA
Barbituric acid, 2-thio-	NA	NA	NA	1.0000
Beclomethasone	0.7183	1.3891	1.4358	0.5983
Benoxinate	0.8284	0.4034	1.1729	1.2105
Benzaldehyde	0.9353	1.0598	1.0562	0.9267
Benzamide	1.9713	0.0117	NA	0.0456
Benzamidine	0.3439	1.1073	0.5881	2.4486
BENZANTHRONE	NA	NA	NA	1.0000
Benzeneacetic acid, 2-hydroxy-	NA	0.7254	1.3784	0.5178
Benzeneethanamine	0.0113	1.8634	0.0706	2.1718
Benzenemethanol, 4-hydroxy-	0.9353	1.0598	1.0562	0.9267
Benzenemethanol, alpha-methyl-	0.4524	1.3908	0.7221	1.4738
Benzenethiol, 2-amino-	0.4954	2.0062	0.4984	NA
Benzhydrol	0.8366	1.2452	1.4211	0.5653
Benzoic acid	0.9043	0.9566	1.0344	1.1750
Benzoic acid, 2,6-dihydroxy-	1.3343	0.5956	1.5445	0.6578
Benzoic acid, 2-fluoro-	0.7847	1.0107	1.2035	1.0238
Benzoic acid, 3-amino-	0.1129	0.0555	3.7994	0.0322
Benzoic acid, 3-amino-, methyl ester	0.6879	1.3718	1.0971	0.8431
Benzoic acid, 3-hydroxy-	0.9533	0.3386	0.9193	1.9291
Benzoic acid, 4-hydroxy-	0.9533	0.3386	0.9193	1.9291
Benztropine	1.8310	0.0067	1.1386	0.0216
Benzyl alcohol	0.0499	2.0767	0.1513	1.7221
Benzylamine	0.6969	1.4402	0.9165	0.6808
Benzyl butyl phthalate	2.5386	0.0955	0.7234	0.1016
Benzyloxyphenylisoserine Methylester	1.0000	NA	NA	NA
Benzylphosphonic acid	1.2131	0.7869	NA	NA
Berberine cation	0.8282	1.6230	0.5276	0.4682
Bergamotin	0.8774	0.1515	2.6942	0.1072
beta-Alanine	0.5359	1.2926	0.8076	1.3639
beta-Chloro-D-alanine	1.2332	0.7796	1.0900	0.9204
beta-Cyano-L-alanine	1.2951	0.1949	2.0349	0.3439
beta-D-Glucopyranose, 1,6-anhydro-	0.7393	2.0139	0.4401	0.6467
beta-D-Glucose	1.3144	0.6157	1.5101	0.5598
beta-Estradiol 3-(beta-D-glucuronide)	0.2243	2.6909	0.3899	NA
beta-Homoproline	0.9917	0.8307	1.5564	0.6212
beta-Hydroxyethyltheophylline	1.2482	0.6730	0.6395	1.2913
Betaine	0.5861	0.8338	1.3229	1.2571
Betaine aldehyde cation	1.3164	0.0295	2.5542	0.0999
beta-Lapachone	0.6961	1.5301	0.7366	1.0372
Betamethasone dipropionate	0.1165	0.6834	0.0954	2.0637
beta-Methylphenethylamine	1.0491	0.8660	1.4577	0.6272
beta-Nicotinamide mononucleotide	0.3090	1.6910	NA	NA
beta-PHENYL-gamma-Aminobutyric Acid	0.3303	0.1796	0.3596	3.1306
Bethanechol cation	1.0094	0.4589	1.4379	0.6152
Bezafibrate	0.0274	0.1061	0.0294	5.7016
Bifemelane	0.2614	0.1993	2.2436	0.1532
Bifenazate	1.7466	0.5298	1.0931	0.6304
Bilirubin	0.1936	1.5802	0.0787	2.2229
Biocytin	0.0580	4.2693	0.0435	0.6857
Biotin	1.8598	0.4190	1.3258	0.3372
Bisindolylmaleimide I	0.2107	2.7283	0.1734	0.7222
Bisindolylmaleimide IV	0.5849	1.5811	0.7012	0.9543
(-)-Blebbistatin	NA	NA	1.0000	NA
Boldione	0.0888	3.5726	0.1265	0.2276
BRETYLIUM	NA	1.0000	NA	NA
Bromopride	0.8002	1.1472	1.2840	0.4602
BRUCINE	1.1438	0.2831	1.8070	0.3987
Bufalin	0.9013	1.2226	0.9620	0.9325
Bupirimate	0.4912	1.9605	0.5014	1.2917
Buprenorphine	1.8110	0.5025	0.9038	0.7585
butabarbital	0.3019	3.2040	0.1005	0.3936
butalbital	0.2374	1.8861	0.7431	1.1334
butamben	0.7527	1.4803	0.6019	1.1652
Butamifos	1.1202	0.8798	NA	NA
Butanoic acid	1.4351	0.8831	0.8873	0.9118
Butanoic acid, 2-amino-, (R)-	0.8290	1.1019	1.2540	0.8152
Butanoic acid, 2-amino-, (S)-	0.8290	1.1019	1.2540	0.8152
Butanoic acid, 3-hydroxy-	1.1154	0.8385	1.2628	0.7348
Butanoic acid, 3-hydroxy-3-methyl-	NA	0.0727	5.1883	0.2221
Butocarboxim sulfoxide	NA	NA	0.7061	1.1469
Butoxyacetic acid	0.5603	0.1845	2.2362	0.0802
Butoxycarboxim	0.9773	0.8281	1.6081	0.8584
Buturon	0.3832	2.5801	0.6002	0.2080
Butylated hydroxytoluene	0.6765	1.7266	0.7727	0.8969
Butyl benzenesulfonate	NA	NA	NA	NA
Butylphosphonic acid	1.2232	0.7397	0.9622	1.0501
Butyryl-L-carnitine	0.8880	0.9280	0.5831	1.5937
CACODYLIC ACID	0.3667	1.6333	NA	NA
Caffeic Acid	0.9290	1.3686	0.9492	0.8985
Caffeine	0.0897	1.6797	0.1087	2.0657
Calpain Inhibitor I	0.5147	1.8954	0.4794	0.7514
Camptothecin	2.5650	NA	0.6324	0.1702
Camylofine	0.2520	0.2260	0.1647	2.9747
Capsazepine	NA	NA	NA	1.0000
capsidiol	0.4697	0.8022	2.0680	0.7676
CARAPIN-8 (9)-ENE	NA	0.9217	1.0501	1.3413
CARBACHOL	0.5056	1.2515	0.4869	1.7560
Carbendazim	0.1023	0.0229	2.8748	NA
Carbenoxolone	0.9048	0.1474	1.8971	0.2996
Carbidopa	0.0071	1.8410	0.0063	2.1457
carbinoxamine	1.1273	NA	0.8091	NA
Cardiogenol C	0.8410	1.3532	0.8984	1.1151
Carnosine	2.2339	0.3762	1.0157	0.3742
Cartap	NA	1.0000	NA	NA
Castanospermine	1.1229	1.4757	0.8236	0.5777
Casticin	NA	NA	0.6914	1.9259
CAY10397	1.5489	0.6013	0.9307	0.3368
CAY10449	0.8325	NA	0.7619	2.1330
CAY10498	2.0191	0.0179	1.7423	0.0250
CAY10554	0.3597	0.5412	0.2934	2.9351
CAY10567	2.9561	0.1721	0.1821	0.1724
CAY10571	NA	NA	NA	NA
CAY10572	1.0592	1.0163	0.8002	1.0577
CAY10574	0.8617	1.1067	0.9406	1.0909
CAY10591	2.1240	0.0122	0.0063	0.5364
CAY10622	0.7412	0.6277	1.0309	1.3086
CAY10654	0.2682	1.4764	0.2370	2.5342
celecoxib carboxylic	NA	1.0000	NA	NA
Ceranib-2	0.3128	2.8720	0.3811	0.4796
CGP 57380	0.3546	3.7288	0.2348	0.3756
Chalcone	0.7645	1.7931	0.8075	0.5060
Chelerythrine cation	0.5249	0.8532	1.6889	0.8468
CHELIDONINE (+)	0.2960	1.5092	0.4776	0.7254
Chicoric acid	NA	0.7254	1.3784	0.5178
Chloramphenicol palmitate	0.2276	1.4693	0.0770	1.4541
Chloridazon	0.1637	0.4469	0.1015	2.7612
Chloropyramine	0.5261	1.8651	0.6008	1.0079
Chloroquine	0.9059	0.9728	0.8518	1.1707
Chloroxuron	0.5095	1.1639	1.7677	0.9213
(+)-Chlorpheniramine	0.7468	1.3743	0.7825	1.0965
Chlorpropamide	NA	NA	NA	NA
CHLORPROTHIXENE	1.2394	NA	NA	0.5212
Cholic acid	0.6981	0.4032	NA	1.8973
Choline cation	0.3976	1.5739	0.4342	1.5943
Chromone-3-carboxylic acid	NA	NA	NA	NA
Chrysophanol	0.1826	2.6044	0.0384	2.6327
Cinchonine	0.5876	1.7377	0.5235	1.1296
cis-11,14-Eicosadienoic acid	0.7079	0.2885	0.7785	2.2029
cis-12-Octadecenoic Acid methyl ester	0.0519	0.1137	0.0321	3.8023
cis-3-Hydroxy-DL-proline	0.4917	1.3956	0.4286	1.6841
cis-4-Hydroxy-D-proline	0.6189	1.2011	0.5557	1.6244
cis-7-Hexadecenoic acid methyl ester	1.8879	0.7093	0.4279	1.0064
cis-9-Hexadecenoic acid	0.5324	NA	NA	1.4676
cis-9-palmitoleic acid	0.6184	1.2887	0.4512	1.6418
cis-Aconitic acid	1.0998	0.4406	NA	1.3598
Citalopram	1.2776	0.1210	2.3191	0.1029
CITROPTEN	0.5364	1.7713	0.7228	0.5501
Cladribine	NA	1.1466	NA	0.8534
Clasto-lactacystin beta-lactone	0.6676	2.7261	0.6807	0.3970
Clemastine	2.0045	0.4830	0.9382	0.5743
Clenbuterol	0.1004	1.4866	0.1083	2.3047
Clomazone	1.4180	1.1341	1.0863	0.7206
Clomiphene	2.1623	0.1688	0.6313	0.1613
Clonidine	NA	NA	NA	NA
(+)-Cloprostenol methyl amide	0.0457	1.8885	0.0714	0.6921
Clozapine	0.8361	1.4129	1.0954	0.6208
Codeine	0.7485	1.5017	0.5570	1.1928
Combrestatin A4	0.6953	0.9063	0.9631	1.5115
Confertifoline	1.5168	NA	0.4832	NA
Conjugated linoleic Acid (10E,12Z)	0.2638	1.6398	0.4452	1.5957
Conjugated linoleic acid (9E,11E)	0.2551	1.5402	0.4354	1.7128
Coproporphyrin III	0.4129	2.3488	0.4395	0.9337
CORALYNE	0.8240	2.1084	0.7157	0.2601
Cordycepin	0.1913	2.6319	0.3348	0.8419
CORYNANTHINE	0.2284	2.9667	0.2717	0.1038
Corynoline	0.6808	1.8913	0.7040	0.7239
COTARNINE	2.0426	0.5530	1.5534	0.3617
Coumarin-6-carboxaldehyde	NA	NA	NA	NA
Coumarin-suberoylanilide hydroxamic acid	2.1112	0.1844	1.1588	0.2651
Coumestrol	NA	NA	NA	NA
Coumestrol dimethyl ether	NA	NA	NA	NA
CPX	1.7117	0.3698	0.5703	0.6263
Creatine	0.5334	0.2519	0.4267	2.6733
Creatinine	1.1236	1.3053	0.0322	1.5389
Creatinol-O-Phosphate	NA	NA	NA	NA
Crimidine	0.5190	0.7321	0.5537	1.5053
CRINAMINE	1.2185	0.4059	1.7987	0.5769
Crotamiton	1.0249	1.0974	0.9551	0.9226
Cumylamine	0.8583	0.3756	1.8083	0.7613
Cuneatin methyl ether	0.5560	0.9725	1.1910	0.7995
Curlone	2.3286	0.5189	0.4999	0.6026
Cyanazine	NA	1.0497	NA	0.9503
Cyclizine	0.1859	0.3440	0.3502	2.0995
Cycloate	0.6534	0.6568	0.7154	2.1184
CYCLOCREATINE	1.2578	0.2257	2.0870	0.2801
Cyclocytidine	0.0605	0.9543	0.1893	2.0837
Cycloguanil	0.7539	0.6296	1.6430	0.7004
Cyclohexylamine	0.8928	1.1387	0.9516	1.0169
Cyclohexylaminopropanesulfonic acid	0.4978	1.9841	0.5429	0.9752
CYCLOLEUCINE	0.9782	0.8440	1.5791	0.5987
Cyclopropanecarboxylic acid, 1-amino-	1.2218	0.8282	1.4937	0.4563
Cyclotrisiloxane, hexamethyl-	0.8932	1.0852	NA	1.0432
Cycluron	0.6344	1.4580	0.9138	0.9938
Cymiazole	0.8794	1.2245	1.2125	0.6836
Cymoxanil	0.4097	0.5139	0.2709	1.6598
Cyprodinil	0.5421	1.0666	1.1656	1.4124
Cys-Glu-Lys	NA	0.6656	2.0507	0.5225
Cys-Gly-Arg	0.4689	1.5540	1.1571	1.0023
Cys-Pro-Arg	0.8525	0.5522	1.0599	1.9733
Cys-Ser-Arg	1.0000	NA	NA	NA
Cys-Ser-Lys	0.8138	0.5019	2.7074	0.1011
Cytarabine	1.2828	1.8835	0.3968	0.3742
CYTISINE	NA	0.2500	1.7500	NA
Cytochalasin B	2.0047	0.5829	0.7754	1.1448
Cytosine	1.2412	1.9335	0.1284	0.4027
D 4476	NA	0.9477	1.1075	0.8373
DAF-2	NA	1.0000	NA	NA
Daidzein	0.2305	2.6906	0.0294	2.4819
D-Ala-D-Ala	0.4843	1.7101	0.5354	1.2701
DAN-1 EE	0.5636	1.7864	0.9900	0.9144
Dapsone	0.9480	1.0412	1.3619	0.6597
D-(+)-Arabitol	0.8244	1.0094	0.2330	2.2856
D-Aspartic acid	1.2891	1.0866	1.1556	0.4687
D-(-)-Citramalic acid	0.6545	2.4686	0.6711	0.2057
d-Dethiobiotin	0.3195	1.1858	0.3883	2.2027
DEA	1.2019	0.9494	0.9431	0.9056
Decanoyl-L-carnitine	0.9030	0.7322	0.9232	1.3208
Decanoyl m-Nitroaniline	0.9119	1.0744	0.9917	1.0132
Dehydronifedipine	0.6512	NA	1.1744	NA
Delphinidin	1.0000	NA	NA	NA
Delphinidin 3-(6^^-p-coumarylglucoside)	NA	0.0670	NA	1.3110
Delphinidin cation	NA	1.0000	NA	NA
delta2-cis-Hexadecenoic Acid	1.2822	1.1011	1.0006	0.6725
delta2-trans-Hexadecenoic Acid	1.2709	0.9727	1.1092	0.7123
delta-Hexalactone	2.1241	0.1598	1.1765	0.3951
delta-Valerolactam	0.4608	1.5438	0.4330	1.5624
Demethylcitalopram	3.1707	0.0737	0.4420	0.0613
Demethylclomipramine	0.3184	2.8168	0.4132	0.2688
Deoxycholic acid	1.8984	0.2969	0.5620	1.4583
Deoxycytidine	0.3009	2.4303	0.2051	1.0637
Deoxygalactonojirimycin	1.2267	0.3765	1.7803	0.6165
Derrusnin	0.6773	1.1050	NA	1.1127
Descarboethoxyloratadine	0.6574	0.6255	1.6813	0.7967
DESMETHYL MIRTAZAPINE	NA	NA	1.0000	NA
Desmetryn	0.9179	0.7004	1.2314	0.8961
Desomorphine	1.5114	0.2232	1.7364	0.2178
DESOXYPEGANINE	NA	1.1628	1.1976	0.7482
Dexamethasone phosphate	1.0670	0.8661	NA	NA
Dexpanthenol	0.0047	5.7233	0.0033	0.4134
Dextromethorphan	0.5947	1.4479	0.6827	1.2430
Dextrorphan	NA	0.6621	NA	1.2253
D-Fructose	1.3162	0.9433	0.7535	1.0149
D-(+)-Galactose	1.1039	1.3897	0.5622	0.9441
D-Glucosamine	0.5272	0.6131	0.5376	2.3221
D-Glucosaminic acid	0.3679	1.5810	0.5741	1.4769
D-Glucuronic acid	NA	1.0000	NA	NA
DHEA ENANTHATE	0.5906	2.3588	0.1822	0.5107
Diacetyl	0.3881	1.7333	0.5584	1.3202
Diaminopimelic acid	0.9250	0.8170	1.7478	0.5102
DIAZINON	1.3355	NA	1.0707	0.5938
Diazoxide	NA	1.0000	NA	NA
Dibucaine	0.3941	1.2762	0.5547	1.7750
Dibutyl adipate	0.4712	2.5571	0.4840	0.5402
Dibutyl phthalate	0.5087	2.3556	0.7772	0.4132
DICTAMNINE	0.7689	1.4892	0.8551	1.3625
Dicumarol	NA	1.0000	NA	NA
Dicumyl peroxide	0.3211	0.2303	2.4023	0.1943
Dicyclomine	3.4055	0.1504	0.0795	0.0988
Didox	2.7104	0.1543	0.1358	0.4354
Diethylene glycol hexyl ether	0.0656	0.3448	1.8043	1.5210
Diethyl phthalate	0.6949	0.4867	1.1710	1.6645
Diethylpropion	0.1034	1.1918	0.1009	2.8926
Diethyl pyridine-2,4-dicarboxylate	0.7975	1.0513	1.0451	1.1525
Difenzoquat cation	1.3625	0.6800	0.9065	0.3376
Difloxacin	0.9318	1.8443	0.8580	0.7170
Dihydralazine	0.8177	0.4061	2.4277	0.3485
Dihydroartemisinin	1.0007	1.2311	0.6886	1.0404
Dihydro Isorescinnamine	1.1788	0.1150	1.4534	0.0747
Dihydrokavain	0.8711	0.6559	0.8566	1.5573
Dihydrouracil	1.2951	0.1949	2.0349	0.3439
Diisopropylethylamine	1.2541	1.0228	0.7873	0.9358
Diisopropyl methylphosphonate	1.0000	NA	NA	NA
Diltiazem	0.2815	0.9455	0.2748	2.5308
Dimepiperate	1.2398	0.8103	1.7355	0.2145
Dimethylformamide	0.8735	1.1257	1.3303	0.6705
Dimethyl methylphosphonate	0.9930	NA	1.0880	0.9225
dimethyl (R)-pyrrolidine-1,2-dicarboxylate	1.1954	0.4209	2.0879	0.2959
Dimethyl sulfone	NA	1.3632	0.6368	NA
Dimetridazole	1.5661	0.0480	1.8404	0.1099
Dinitramine	0.3442	0.8729	1.4249	1.1790
Dinor-12-oxophytodienoic Acid	0.9767	1.0537	0.9477	1.0115
Diphenhydramine	0.1736	0.1212	0.2326	3.6718
Diphenylamine	0.9272	0.9172	0.9677	1.1888
Diphenylmethylphosphine	0.7890	0.6142	2.3776	0.6096
Diphenylmethylphosphine oxide	1.0316	1.2579	0.3792	1.0598
Diphenylphosphine Acid	1.7393	0.5473	0.7802	0.6626
Diphenylphosphine isopropyl ester	0.7490	0.2673	2.6188	0.2917
Dipicolinic acid	0.8127	0.4395	1.2424	0.9501
Di-tert-butyl peroxide	0.9870	0.9371	1.4523	0.6235
Dithiothreitol, mono(carbamidomethyl), oxidized	NA	NA	NA	1.0000
DL-2,3-Diaminopropionic acid	1.1499	1.2135	1.1366	0.5000
DL-2,4-Diaminobutyric acid	1.2795	0.3655	0.2906	2.0645
DL-2-Aminocaprylic acid	1.1456	0.5067	1.6559	0.6715
DL-2-Methylglutamic acid	2.4356	0.3060	1.0448	0.2135
DL-3-amino-isobutanoic acid	0.6709	2.1202	0.4644	0.7446
DL-alpha-Lipoamide	0.5635	1.2818	1.0518	1.1080
DL-alpha-Phenylglycine	0.6481	0.3684	0.8692	2.1680
DL-Arginine	0.8754	1.3070	0.9026	0.9149
DL-beta-Homoleucine	0.9011	0.2194	2.4563	0.4231
DL-beta-Homophenylalanine	0.9861	0.4402	1.3305	1.2432
DL-beta-Leucine	1.6277	0.3661	1.5967	0.4095
DL-Dopa	0.3334	2.4694	0.3882	0.9559
DL-Homocysteine, S-ethyl-	0.8591	1.0894	1.0667	NA
DL-Homoserine	0.9186	1.1479	1.3559	0.5777
DL-Indole-3-lactic acid	0.7230	1.2547	0.8243	1.1980
dl-Isocitric acid lactone	1.1325	0.4132	0.8954	1.0537
DL-Lysine, 5-hydroxy-	0.3086	0.6709	2.1696	0.8509
DL-Malic acid	0.8888	0.3888	2.4722	0.2502
DL-Metanephrine	2.8612	0.0670	0.4623	0.0478
DL-Methionine	0.6374	0.9104	1.1259	1.3626
DL-Methionine sulfoxide	1.1977	0.5621	1.7679	0.4723
DL-Mevalonic acid lactone	0.6384	1.8988	0.7388	0.7241
DL-Norepinephrine	0.3519	0.4956	0.5088	2.6437
DL-Norleucine methyl ester	1.6078	0.5502	1.6587	0.1833
DL-Norvaline	0.7671	1.7254	0.9127	0.5948
DL-Octopamine	0.9798	0.8292	1.4459	0.7452
DL-Ornithine	1.0530	1.1205	1.1404	0.6861
DL-o-Tyrosine	1.2222	0.6338	1.5398	0.6042
DL-Phenylalanine	1.0030	1.0235	1.2401	0.7334
DL-Propargylglycine	0.8345	1.1164	1.1705	0.8786
DL-Pyroglutamic acid	0.5385	1.5616	1.0485	0.8973
DL-Sulforaphane	NA	NA	NA	1.0000
DL-threo-PDMP	0.5124	0.9650	1.3051	0.9561
DMABA-d4 NHS ester	0.3841	2.0045	0.3964	0.8517
DMABA-d6 NHS ester	1.1615	1.0869	1.0795	0.7572
DMABA NHS ester	1.0797	1.3016	0.9610	0.6577
D-(+)-Malic acid	1.0000	NA	NA	NA
D-Mannosamine	2.4356	0.3060	1.0448	0.2135
D-(+)-Mannose	1.6551	0.6765	0.5704	1.0979
DMPO	0.2580	1.7865	0.2627	1.6928
D-NMAPPD	NA	NA	NA	1.0000
DODECAHYDRO-8^^-HYDROXY-1^^,2^(5^H)-FURAN-5^,5^^-[5H-1,4A](METHANOXYMETHANO)NAPHTHALEN]-2,9^^-DIONE	0.7846	1.4772	0.8881	0.8583
Dodecyl sulfate	0.6806	1.0616	1.6060	0.6131
Dolasetron	0.2840	0.7985	0.1442	2.7733
Dopamine	0.2564	0.4174	0.3152	3.0110
D-Ornithine	0.3714	1.6461	0.5269	1.4556
Dothiepin	2.3999	0.1966	0.7045	0.0621
D-Pipecolinic acid	0.6828	0.8951	1.7024	0.7196
D-Proline	0.6548	1.6622	0.4043	1.2787
D-Pyroglutamic acid	0.4736	2.5579	0.3167	0.6518
D-(-)-Ribose	1.2314	1.3307	0.9203	0.2861
D-Ribulose	1.0802	1.4118	1.0633	0.3110
DROPROPIZINE	0.3541	2.9348	0.4534	0.2577
D-Sorbitol	0.4218	2.1848	0.0711	1.3224
D-(-)-Tagatose	1.6171	0.5571	0.3727	1.4532
D-Threitol	0.6068	1.0981	0.4293	1.2500
D-Tryptophan	0.7714	1.1655	0.9751	1.0880
D-Turanose	1.0624	0.6624	1.0437	1.2316
Dulcin	0.9382	0.9135	1.0715	1.0768
Duloxetine	1.5002	0.6181	1.4952	0.2331
D-Xylo-pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate	2.9669	0.0445	0.1383	0.1036
D-Xylose	1.0215	1.4285	1.0758	0.1575
Dyphylline	0.1859	0.9624	0.1453	2.8919
(E)-9-Octadecenoic acid methyl ester	0.0519	0.1139	0.0321	3.8021
EA4	NA	NA	NA	1.0000
EAM2201	0.1790	3.3044	0.1472	0.2288
Ebselen	NA	NA	NA	NA
(E)-C-HDMAPP	NA	NA	NA	NA
econazole	NA	NA	NA	NA
Ectoine	1.2017	0.4747	1.4807	0.8430
Eflornithine	0.2458	1.0935	0.8094	1.9310
Eicosapentaenoic Acid	2.1312	0.1346	1.4654	0.4286
Ellipticine	0.5171	1.0707	1.2981	0.4470
EMODIC ACID	NA	NA	NA	NA
Enrofloxacin	0.7409	1.0862	1.0440	1.3014
Enterodiol	0.4948	0.0427	2.4545	0.0547
Entinostat	0.6888	1.5633	0.9653	0.7585
Ephedrine	NA	1.0000	NA	NA
(-)-Epinephrine	1.9226	0.4115	1.3265	0.3394
Epoxiconazole	NA	0.8666	1.3362	0.4610
epsilon-Caprolactam	1.1315	0.8149	1.0849	0.9687
Equilin	2.5329	0.0285	0.8925	0.0684
Equol	0.6580	1.8189	1.0551	0.5566
Ergonovine	0.6978	NA	1.3022	NA
Ergothioneine	1.6321	0.8040	0.9705	0.6229
Eriodictyol	NA	NA	1.5924	0.4076
Eseroline	1.0209	0.8513	1.1278	NA
Estrone	0.4964	0.3350	2.7151	0.2630
Ethanol, 2-(2-butoxyethoxy)-	1.0061	1.0936	1.0786	0.7588
Ethanol, 2-(2-ethoxyethoxy)-	0.9799	1.1805	0.8896	0.9500
Ethenodeoxyadenosine	1.0504	1.0406	1.3312	0.5354
Ethionamide	1.0000	NA	NA	NA
ETHOPROPAZINE	0.2465	0.1525	3.3000	0.1263
Ethosuximide	1.3270	0.3606	1.8354	0.4771
ethyl-2,4-dimethyl-Thiazole-5-Carboxylate	1.7910	0.5684	1.5294	0.6198
ethyl-2-amino-4-methyl-Thiazole-5-Carboxylate	NA	NA	NA	1.0000
ethyl 6,7-dimethoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate	0.7094	1.8940	1.2285	0.1681
Ethyl beta-carboline-3-carboxylate	1.6008	0.6502	0.9719	1.3718
Ethyl hydrogen malonate	NA	NA	1.3038	0.6962
Ethyl imidazole-2-carboxylate	1.7395	0.0663	2.0771	0.1171
Ethylmethylmaleimide	0.5559	1.6553	0.8089	0.9799
Ethylmorphine	0.9987	0.7859	1.1714	1.0440
Ethylphosphonic acid	NA	NA	NA	NA
Ethyl vanillate	0.8432	0.6691	1.4205	0.5933
EUGENITOL	1.1849	1.4428	0.6462	0.5458
Evodiamine	0.9299	0.7826	0.8289	1.4369
EVOXINE	0.3256	3.6910	0.1811	0.0241
EXALAMIDE	1.9896	0.0318	0.2440	0.0272
Exemestane	1.3420	0.0358	0.8669	0.0263
F16 cation	0.7858	1.1952	1.2263	0.9047
Famciclovir	2.1383	0.2732	0.6767	0.3145
F-Amidine	0.4572	1.2382	0.2758	1.6002
FAPy-adenine	0.0455	0.1274	NA	1.7408
Fenazaquin	0.2512	0.7581	0.7021	1.7685
Fenbuconazole	NA	1.4579	0.0842	NA
Fenbufen	0.9375	0.2358	2.3159	0.2930
FENDILINE	1.0369	1.2089	0.9521	0.7926
(+/-)Fenfluramine	1.2331	0.6404	1.2357	0.6382
Fenofibrate	0.6243	NA	1.2505	NA
fenoldopam	1.0140	1.1969	0.4523	0.5350
Ferimzone	0.0087	0.1326	0.0021	4.1685
Fexofenadine	3.6404	0.0019	0.0178	0.0017
FK-866	0.2383	1.7068	0.3385	1.7027
Flamprop-isopropyl	NA	NA	1.0000	NA
FLAVANONE	1.7752	0.4778	0.5500	0.5060
Flavone	0.8076	1.0463	1.1082	1.0316
Fluconazole	0.0349	0.0256	2.2947	0.0285
Flucytosine	1.0047	NA	0.9953	NA
Flumazenil	0.2560	1.2958	NA	0.2651
Flumequine	0.7057	1.6310	1.2246	0.5649
Flumioxazin	0.8044	0.7051	1.2453	NA
Fluoranthene	0.5607	1.5560	1.4647	0.4532
Fluorescein	NA	1.2564	NA	0.4871
(+)-Fluprostenol methyl ester	0.8133	0.3027	2.4404	0.0739
Flurenol butyl ester	1.5714	1.4478	0.0406	0.9833
Fluroxypyr 1-methylheptyl ester	1.6488	NA	0.6602	0.7217
Flusilazole	1.1085	0.3008	4.5767	0.3623
Flutriafol	NA	1.0000	NA	NA
Fluvastatin	0.1037	1.3443	0.1774	1.0916
Formamide, N,N-dimethyl-	2.7230	0.1315	1.0722	0.0841
Formestane	0.0551	2.5734	0.0721	0.1706
Formetanate	NA	0.7326	1.1337	NA
FRAXIDIN METHYL ETHER	NA	1.1158	0.8842	NA
Fuberidazole	NA	1.2758	0.9906	0.7431
Fumitremorgin C	0.7162	0.7692	0.7191	1.6447
Furafylline	1.3004	0.6240	1.4751	0.5629
(+/-)-Furaneol	1.0321	0.8929	0.6845	1.4264
Furazolidone	NA	NA	NA	NA
Furegrelate	NA	0.7683	NA	1.0772
Furfural	1.4199	0.2630	1.7133	0.2235
Gabapentin	0.8062	1.0415	1.3562	1.0156
Gaboxadol	0.8394	1.0617	1.1331	0.9659
Galactosamine	0.1823	2.3392	0.6272	0.8514
Galacturonic acid	1.0000	NA	NA	NA
GALANTHAMINE	0.8101	0.0502	0.0903	3.1366
Galb1-3[Neu5Aca2,6]GalNAca-Thr	0.1591	2.3891	NA	0.1777
Gallacetophenone	0.6245	1.7978	0.9978	0.6271
gamma-Aminobutyric acid	0.3613	1.8144	0.5534	1.2709
gamma-D-Glutamylglycine	0.7146	1.2300	1.6195	0.4359
Gamma-Glu-Leu	0.3949	2.7646	0.6138	0.2268
gamma-L-Glu-epsilon-L-Lys	0.7975	1.6272	1.1065	0.4688
Gemcitabine	NA	NA	NA	NA
Gentian Violet	0.8631	0.3163	0.5855	2.1249
Gestrinone	2.1680	0.1920	0.6963	0.0935
Gibberellic acid	0.0691	0.0205	3.7936	0.0237
Gliclazide	1.1610	NA	1.3356	0.7808
Gln Ala Gln Ile Glu	0.1563	0.1680	0.0856	2.5488
Gln-Arg-Arg	0.8999	1.0355	1.1174	0.9326
Gln-Asn	0.1555	2.7343	0.1905	1.0932
Gln Asp	1.2629	0.4155	1.5891	0.5377
Gln-Asp-Arg	0.4912	1.4873	1.4810	0.9608
Gln Glu	0.3208	0.1375	3.2869	0.2548
Gln Ile Glu	2.3389	0.0370	0.2914	0.0316
Gln-Ile-Lys	0.1648	0.4233	0.3728	3.0392
Gln Ile Phe	0.5826	1.5944	0.7095	1.1135
Gln Lys Lys	0.8644	1.3959	1.0412	0.8058
Gln-Met-Lys	0.7792	0.4266	2.2635	0.1840
Gln Phe Glu	0.9997	NA	0.9912	1.0225
Gln Ser	0.7372	1.2089	1.1211	0.9420
Gln Thr Phe Asp	NA	2.3981	0.0669	0.0699
Gln Val Ile Asp	1.1680	1.5605	0.9345	0.3910
Glu-Cys	NA	NA	NA	1.0000
Glu Glu	1.2807	0.8964	1.3565	0.3329
Glu Ile Phe Lys	0.0416	1.8502	0.0839	1.5450
Glu Leu	0.6683	1.0715	1.3729	0.8873
Glu-Pro	1.1138	1.1261	1.0064	0.7536
Glu Pro Gly Tyr Ser	NA	0.9068	1.0932	NA
Glu Thr His	0.7796	NA	0.9473	1.2864
Glu Val Gln Glu	NA	1.1192	1.0261	0.7094
Gly Ala Asp Ile Lys	0.1181	1.5072	0.2436	0.6341
Gly Ala His	1.0668	0.7909	1.1627	0.9588
Gly Arg Ala	1.0755	0.2916	1.0836	1.5303
Gly Asp His	0.9380	1.5691	0.9910	0.5064
Gly-Asp-Lys	0.8363	1.0022	1.1999	1.0495
Glycerol	NA	0.6142	0.0711	1.9746
Glycerol 1-myristate	1.9663	0.6382	0.9449	0.4451
Glycerophosphocholine	0.2009	0.8261	0.0611	2.9119
Glycine	1.1585	0.7770	1.5573	0.5072
Glycine, N-(2-hydroxybenzoyl)-	0.7025	1.6256	0.8864	0.7855
Glycine, N-acetyl-	0.6309	1.5319	0.6261	1.1525
Glycitein	0.0455	0.1991	0.0383	2.8519
Glycolic acid	NA	NA	NA	NA
Glycyl-L-4-Hydroxyproline	1.1791	1.1256	0.9658	0.7295
Glycyl-L-norleucine	0.8130	0.8040	1.4921	0.8909
Gly-Glu	1.1888	0.7390	1.6859	0.3863
Gly Glu Tyr Ser Val	0.0158	2.0210	NA	0.4527
Gly Glu Val Leu Ala	0.4804	1.0343	0.1492	1.6423
Gly-Gly-Arg	0.5412	1.3613	0.7842	1.3134
Gly Gly Ile	2.2715	0.3836	0.7015	0.3094
Gly-Leu	0.7243	0.9709	1.1902	1.1146
Gly-Leu-Lys	2.2837	0.2755	1.1222	0.2462
Gly-Phe-Arg	1.1237	1.4763	0.8242	0.5758
Gly-Pro	0.6410	1.2551	1.2516	0.8523
Gly Pro His	NA	NA	1.0000	NA
Gly-Pro-Lys	0.4659	0.5920	1.7052	1.2368
Gly-Ser-Lys	NA	NA	NA	NA
Gly-Thr-Lys	1.4759	0.0644	2.0839	0.2822
Gly-Val	0.9378	0.9853	1.4179	0.6590
Gly Val Arg	0.9793	0.7769	1.0795	1.0369
GN25	NA	NA	NA	1.0000
Go-6983	0.0708	2.9716	0.0404	0.2599
Griseofulvin	NA	1.6650	0.3417	0.3217
guanabenz	1.3277	NA	NA	0.6723
guanfacine	NA	1.0802	0.4493	1.0886
Guanidineacetic acid	1.0831	0.7710	0.4868	1.6590
Guanidinosuccinic acid	1.6911	0.3626	1.0174	0.3621
Guanine	2.0225	1.2734	0.4674	0.2367
Guanosine	1.7669	1.0802	0.6508	0.5948
Guanosine, 2^-deoxy-	0.3997	2.3656	0.3054	0.8598
Guanosine 3^,5^-cyclic monophosphate	NA	NA	NA	NA
GUVACINE	0.3935	2.2190	0.5881	0.7994
HA-1077	1.0000	NA	NA	NA
Harmaline	0.9696	0.7586	1.4773	0.6195
Harmalol	1.2711	NA	0.9177	0.5279
Harmane	0.2918	1.6671	0.7857	1.6878
Harmine	0.7784	1.6055	0.6054	1.0107
HARMOL	NA	NA	1.0000	NA
HC Toxin	0.1597	2.3928	0.2268	1.0466
HEPC	0.4497	0.2316	0.5439	2.7291
HEPTAMINOL	1.4806	0.1372	2.2120	0.1702
HET0016	0.8703	NA	0.7246	2.1425
Hexaethylene glycol	0.9539	0.9933	0.6889	1.3639
Hexamethylphosphoramide	1.0666	NA	1.3276	0.0357
Hexanedioic acid, 2-amino-	1.6101	0.4968	1.4206	0.4724
Hexanedioic acid, bis(2-ethylhexyl) ester	2.0417	0.3364	1.0624	0.5595
Hexylglutathione	0.4001	3.2497	0.1723	0.2695
Hippuric acid	2.5070	0.0814	0.0169	0.1336
His Ala Gln	0.9001	1.2266	NA	0.8233
His Ala Val Asp	0.2281	0.0287	3.0488	0.2890
His Asp His	1.0331	0.0566	2.8569	0.0534
His Gln Gly	0.1877	1.0269	0.1597	2.7341
His Gly Val	0.4955	1.0729	1.3989	0.8170
His Leu	0.6792	0.9009	1.1925	1.2275
His Leu Thr Lys	0.2059	2.1298	1.6702	0.1071
His Lys Gln Lys	0.7840	0.7007	2.1819	0.2594
His Phe	0.7224	1.2790	0.8372	2.1472
His Phe Arg	1.5118	0.0608	0.7513	0.1114
His Phe Cys	NA	0.8006	NA	1.0997
His Phe Tyr Asp	NA	NA	NA	1.0000
His-Pro	0.0040	1.7877	0.0052	2.2031
His Pro Ser	0.8758	1.1329	0.9296	1.4949
His Ser	0.9736	1.0983	1.0553	0.6108
His Ser Lys Lys	1.2518	0.5113	1.2727	0.6029
His Ser Ser	0.5385	0.9789	1.9991	0.4835
Histamine	0.2710	3.3281	0.2824	0.1185
His Thr Tyr	1.7851	0.8875	0.4417	0.6587
His Tyr Ser	1.1388	1.1030	NA	0.6014
His Tyr Thr	1.7851	0.8875	0.4417	0.6587
His Val	0.7837	1.1191	1.1420	0.9552
His Val Phe Gly Glu	0.4523	0.6735	0.6439	1.8103
HoPhe-TyrMe-OH	1.1884	0.9311	0.0604	1.4859
HUPERZINE A	0.0731	2.3750	0.1234	1.7075
Hydralazine	0.7846	0.7750	1.1378	1.1822
Hydrocinnamic acid	0.1768	2.6937	0.3236	0.8058
HYDROCOTARNINE	0.3992	2.4465	0.4202	0.7340
Hydromorphone	0.4243	0.7006	0.4074	2.6834
Hydroquinone	0.5895	2.1050	0.9565	0.2767
Hydroxybupropion	1.1439	NA	0.9247	0.7257
HYMECROMONE METHYL ETHER	0.6384	1.3447	0.6188	0.7451
Hypotaurine	1.0000	NA	NA	NA
Hypoxanthine	1.2629	0.8672	1.2732	0.5967
Icariin	NA	NA	NA	1.0000
Ichthynone	NA	NA	NA	1.0000
Ifosfamide	NA	NA	NA	NA
Ile Ala	0.8901	0.8511	1.3861	0.8727
Ile-Ala	0.6269	1.3647	0.9643	1.0440
Ile-Arg	0.3450	1.7646	0.7629	1.1276
Ile-Asn	0.4941	2.1552	0.6309	0.5459
Ile-Asp	1.4307	0.7004	0.8361	0.8449
Ile-Asp-Lys	0.4256	2.7259	0.0665	0.7820
Ile Gln	0.5165	1.2051	0.9456	1.3328
Ile-Glu	0.7758	1.9045	0.9007	0.4190
Ile-Glu-Lys	1.2521	0.7735	1.4092	0.6016
Ile-Gly	0.2745	0.7771	1.0723	1.8762
Ile Gly Lys Ile Phe	0.1458	0.4561	0.9438	1.9927
Ile-His	0.6780	0.8998	1.1974	1.2248
Ile-Ile	0.6327	1.2826	0.9354	1.1494
Ile-Ile-Lys	0.3833	1.3655	0.6809	1.5704
Ile Ile Met	0.5637	2.1516	0.5534	0.7313
Ile Leu	0.6327	1.2826	0.9354	1.1494
Ile-Leu	0.6327	1.2826	0.9354	1.1494
Ile-Leu-Lys	0.3833	1.3655	0.6809	1.5704
Ile-Lys	0.5403	0.8337	1.3967	1.2293
Ile-Phe	0.5385	1.1901	1.0209	1.2504
Ile-Pro	0.6794	1.3139	0.7504	1.2564
Ile Ser	0.5624	1.5173	0.2686	1.6518
Ile-Ser	0.5624	1.5173	0.2686	1.6518
Ile-Ser-Lys	NA	NA	NA	1.0000
Ile-Thr	0.6561	0.9899	1.3986	0.9554
Ile-Thr-Lys	1.9184	NA	0.8644	0.4883
Ile-Tyr	0.7599	0.4025	2.3193	0.3321
Ile Tyr Val Arg	0.3598	1.0145	0.3418	2.0260
Ile-Val	0.6760	0.5115	1.3567	1.4558
IM-54	1.4596	0.5109	0.9959	0.6055
Inabenfide	0.3637	1.3541	NA	0.7165
Indirubin-3^-monoxime	0.2290	1.0639	0.1533	2.9646
Indole-3-acetamide	0.8667	1.1737	1.0087	1.0437
Indole-3-acetonitrile	0.9871	1.2336	0.8607	0.9186
Indole-3-butyric acid	0.9580	0.4369	2.3233	0.4507
Indoleacetaldehyde	0.5901	0.2281	2.5669	1.0248
Indoleacrylic acid	0.7256	1.2257	0.8988	1.1499
Inosine	2.3151	0.5634	0.6608	0.4013
Inosine, 2^-deoxy-	0.5789	2.4846	0.4315	0.6535
Ipecac (Emetine)	0.3825	1.3621	0.5474	1.4158
Ipratropium cation	1.7142	0.8889	0.4870	0.8586
IPRIFLAVONE	0.6246	1.7348	0.7564	0.9848
ISOBERGAPTENE	1.0000	NA	NA	NA
Isobutyryl carnitine	0.7963	1.5533	0.6155	1.0902
Isocarbamid	0.0615	2.4065	0.0883	1.5843
Isocytosine	0.4998	1.2566	0.3755	1.7556
ISOEUGENITOL	0.6270	1.6070	0.8332	0.5898
Isoliquiritigenin	1.3280	NA	0.6108	0.7332
Isomaltose	1.8316	0.3772	0.6784	1.1128
Isonicotinamide	1.0774	0.9595	1.2767	0.6864
Iso-Olomoucine	1.3900	0.5033	1.3416	0.5067
Isopentenyladenine	0.5040	2.2064	0.4895	0.8002
Isopropylidene Azastreptonigrin	0.0324	2.3728	0.0351	0.1571
Isoprothiolane	2.1766	0.5280	0.6037	0.6004
Isoquinoline N-oxide	2.4095	0.7815	0.6676	0.6614
Isoxsuprine	0.9605	0.7844	1.3464	0.9531
Itraconazole	0.5187	2.0360	0.0239	0.1381
IU1	1.1376	1.1280	0.6359	0.9173
Janex 1	0.5563	1.0777	0.6291	1.4785
Jasmine lactone	1.3660	0.6634	1.2549	0.6093
Jasmonic acid	1.2971	0.5869	1.4612	0.5722
JNJ-10198409	1.1844	0.8183	1.3354	0.5319
JWH031	1.2339	0.0908	2.3339	0.2505
JWH 073 2^-naphthyl-N-(1-methylpropyl) isomer	0.7438	0.9547	NA	1.2186
JWH 073 4-hydroxyindole metabolite	0.9558	0.7877	NA	1.2764
JWH 081 5-methoxynaphthyl isomer	1.1147	0.5716	1.2306	0.6396
JWH 081 N-(5-hydroxypentyl)	0.9713	0.9790	1.0113	1.0395
JWH 250 N-(5-carboxyxypentyl) metabolite	0.8600	0.7849	2.5985	0.7506
Karanjin	1.3563	0.7151	1.0232	0.8105
Kavain, DL-	0.5010	0.9867	0.6358	1.9724
Khellin	NA	1.0000	NA	NA
KOPARIN 2^-METHYL ETHER	NA	1.0799	1.4888	0.6757
Kynurenic acid	0.4509	0.0986	2.4638	0.0747
L-902,688	0.5289	1.2512	1.1780	1.0977
Labetalol	2.4310	0.0905	0.3675	0.1129
Lactitol	0.8691	0.4373	1.0408	1.1248
Lacto-N-fucopentaose III	0.3748	1.5061	NA	0.1665
Lactose	1.3075	1.0111	0.5459	1.1354
Lactulose	1.3313	0.3694	1.3412	0.9581
L-Alanine, N-acetyl-	0.6517	1.3299	0.5234	1.4950
L-Alanyl-beta-alanine	1.8959	0.3559	1.1979	0.5503
L-Alanyl-L-norleucine	0.5787	1.1363	0.8986	1.3865
L-Alloisoleucine	0.7501	1.2576	0.5596	1.4328
L-alpha-Amino-gamma-butyrolactone	0.2945	2.2091	0.2679	1.2284
L-Arginine	0.5320	1.4729	0.9071	1.0880
Lariciresinol	0.2150	0.4409	5.2001	0.2441
L-Asparagine	2.1519	0.4261	0.6418	0.7802
L-Aspartic acid	1.2891	1.0866	1.1556	0.4687
Latrunculin A	0.8109	0.2336	2.5598	0.1174
Lavendustin C	NA	1.4468	NA	0.5532
L-beta-Homoserine	1.1924	0.9582	1.4592	0.3902
L-Canavanine	1.2923	0.5813	1.1648	0.8779
L-Carnitine	1.3041	0.8026	1.6965	0.1967
L-Carvone	1.2504	0.8091	1.3747	0.5658
L-Citrulline	1.2449	0.6203	1.2115	0.9233
L-Cysteine	NA	0.5303	NA	1.0783
L-Cysteinesulfinic acid	1.0109	1.0447	NA	0.9336
Lenacil	2.5866	0.4067	0.6676	0.6429
Lenalidomide	1.1510	0.8490	NA	NA
Leu Ala Thr Lys	0.1487	0.2953	0.4242	3.1318
Leu Arg Val Glu	0.4313	1.5276	1.1273	0.4953
Leucine Enkephalin	0.0189	0.6845	NA	1.6425
Leu-Gly	0.7199	1.1715	1.1167	0.9920
Leu Gly Asn Val Thr	0.1181	1.5072	0.2436	0.6341
Leu Ile	0.6327	1.2826	0.9354	1.1494
Leukotriene D4 methyl ester	0.0956	2.5048	0.1430	0.7976
Leu-Leu	0.6327	1.2826	0.9354	1.1494
Leu Leu Asp Leu Leu	NA	0.0053	4.3988	0.0328
Leu Leu Met	0.5637	2.1516	0.5534	0.7313
Leu Leu Ser Pro Tyr	0.6660	1.0898	0.9679	1.2795
Leu Lys Tyr Lys	1.7521	0.4594	1.8667	0.2668
Leu Ser Glu Lys Tyr	1.0530	0.0844	1.5684	0.0712
Leu Ser Leu Glu Glu	0.1613	0.1579	0.0788	3.4997
Leu-Trp-OH	0.1546	2.6274	0.2476	0.6261
Leu Tyr Phe Lys	0.3034	0.1280	0.1747	2.6893
Leu Tyr Val Lys	0.5648	0.7434	0.8941	1.6043
Leu-Val	0.6782	1.1727	1.0907	1.0585
Leu Val Leu Gly Phe	0.4710	0.4244	0.6761	2.3756
Levallorphan	0.3075	0.2506	2.9468	0.1204
Levoglucosan	0.4282	1.3443	1.1740	1.5897
Levulinic acid	0.9323	1.3347	1.0057	0.7608
L-Fucitol	0.4971	1.7307	0.1882	1.5555
L-(-)-Fucose	1.9581	1.0845	0.6693	0.2882
L-gamma-Glutamyl-L-glutamic Acid	0.5311	2.6546	0.5024	0.3120
L-Glutamic acid	1.1828	1.0413	1.4403	0.3356
L-Glutamine	1.1210	0.8106	0.9824	1.0860
L-(+)-Gulose	2.0175	0.7181	0.6829	0.4899
L-Histidine	0.9553	NA	1.2668	0.5559
L-Histidine, 1-methyl-	0.8236	0.5535	1.2417	1.3812
L-Histidine, 3-methyl-	1.1489	0.3343	2.0235	0.4932
L-Histidinol	1.8519	0.0158	1.6094	0.0346
L-Homocitrulline	1.4354	0.6546	1.8304	0.0796
L-Homoserine	0.8429	2.0243	0.1847	0.4514
Licochalcone A	0.9566	0.3968	2.3275	0.2588
Licofelone	1.0307	1.3590	0.9041	0.6728
Lignocaine	1.5782	0.8141	0.7260	0.8816
Limaprost	0.3690	1.5087	0.5568	1.3477
LIMONIN	0.1879	4.0997	0.1071	0.0518
Linoelaidic Acid	0.2437	1.7959	0.3955	1.5044
Linoleic acid	0.2439	1.7962	0.3934	1.5058
Linoleic acid ethyl ester	0.7690	0.3215	0.7631	2.1227
Linoleoyl ethanolamide	1.4815	0.2053	0.3088	1.9353
Linustatin	1.0420	NA	0.9371	NA
L-Isoleucine	0.7501	1.2576	0.5596	1.4328
L-Leucine	1.7775	0.5973	1.1575	0.4678
L-Leucyl-L- Alanine	0.8846	0.5905	2.0570	0.4679
L-Lysine	1.1709	0.1433	2.3375	0.3483
L-Lysine, N-[(1,1-dimethylethoxy)carbonyl]-	0.6652	0.8530	2.0923	0.3894
L-Methionine	0.9650	0.8992	1.2934	0.8424
L-Methionine, N-acetyl-	0.6427	0.7598	1.5317	1.0658
L-Methionine S-oxide	1.1962	0.5626	1.7696	0.4715
L-N5-(1-Imino-3-pentenyl) ornithine	0.3608	2.3727	0.3669	0.8364
L-NAME	0.1358	1.7075	0.1069	2.1577
L-Ngamma-Monomethylarginine	1.1377	0.5811	1.2686	1.0126
L-Norleucine	1.0049	0.8760	1.4067	0.7124
L-Ornithine	0.9727	0.9075	1.1964	0.9234
Loxistatin	2.1338	0.2071	0.5495	0.1886
Loxistatin acid	0.6085	3.1770	0.0402	0.1743
L-Phenylalanine	1.0253	0.9438	1.4269	0.6040
L-Phenylalanine, N-acetyl-	0.6896	1.6621	0.8393	0.8090
L-phenylalanyl-L-proline	0.7879	1.5176	0.3584	1.3361
L-Pipecolic acid	1.0002	0.8218	1.5963	0.5817
L-Proline	1.0426	1.0844	1.1878	0.6852
L-Proline, N-[(1,1-dimethylethoxy)carbonyl]-	0.3721	0.1554	0.6000	2.6353
L-Saccharopine	1.1524	0.7170	1.2227	0.7067
L-Serine	0.9868	1.1801	1.1356	0.6974
L-Serine, O-(phenylmethyl)-	0.1806	0.2078	0.1753	3.4363
L-Sorbose	0.6465	0.9781	1.5881	0.7265
L-Theanine	0.4535	0.1793	2.3175	0.7816
L-Threonine	0.9320	1.0761	1.2968	0.6951
L-(+)-Threose	1.2598	0.6989	1.4751	0.4800
L-Thyronine	0.8164	0.5866	1.7737	0.5416
L-Tryptophan	0.7611	1.1784	0.8638	1.1967
L-Tyrosinamide	0.4919	0.5107	0.3461	2.6084
L-Tyrosine	1.0488	0.8197	1.4234	0.7081
Luminol	NA	NA	1.0000	NA
L-Valine	1.0004	0.9489	1.3499	0.7008
LY294002	NA	1.3645	NA	0.8178
LY364947	1.2840	0.5151	1.6693	0.5521
Lycorine	0.5918	1.3486	0.4466	1.6130
Lys-Ala-Arg	0.5028	0.6884	0.4274	2.1696
Lys-Asn	0.6350	1.0177	1.5808	0.7666
Lys Asn Gly Ser Leu	2.2029	0.1586	0.3008	0.2373
Lys-Cys	1.0069	0.8929	1.2790	0.7724
Lys-Gly-OH	1.0577	1.0344	1.1113	0.6353
Lys Ile Asp	0.3539	3.0956	0.0454	0.6193
Lys-Ile-OH	1.0880	1.2721	0.5036	0.9210
Lys-Leu	1.1231	0.6565	1.0641	1.1563
Lys Leu Arg Val Asp	0.1159	1.4044	1.8512	0.2883
Lys Leu Gly Gln Ser	0.6396	0.8784	0.9758	1.3830
Lys Leu His Val Asp	1.1120	0.0870	1.7873	0.1144
Lys Lys Gly	1.5021	0.7339	0.5131	1.3011
Lys-Lys-Lys	NA	NA	1.0000	NA
Lys Lys Lys Gln Tyr	0.3887	1.2166	2.2912	0.1251
Lys Lys Thr	0.5520	NA	1.5599	NA
Lyso-PC(16:0)	0.7078	1.3572	1.0031	0.9641
LysoPE(15:0/0:0)	0.7614	1.0105	1.1503	1.0875
LysoPE(16:1(9Z)/0:0)	1.1078	0.4885	1.4764	0.8865
Lys-Ser	1.0966	1.1751	NA	0.8380
Lys-Ser-OH	0.6837	1.1138	1.0235	1.3737
Lys-Thr	0.4189	1.2032	1.2234	1.1545
Lys-Trp	0.6293	1.8554	0.4669	1.0113
Lys Tyr Phe	0.1061	1.0036	0.2564	2.1270
Lys-Val	0.8172	0.5443	1.4018	1.2367
Lys-Val-Lys	1.1337	0.2597	1.6764	0.6022
Mafenide	0.8453	0.3352	1.5663	0.4811
Maleic acid	NA	NA	1.0000	NA
Maleic anhydride	NA	1.0000	NA	NA
Maltitol	0.1311	0.5441	0.1408	2.8374
Maltol	1.2574	NA	0.8330	0.7152
Maltotriose	0.5740	0.9234	0.3769	2.1257
Malvidin	1.0000	NA	NA	NA
Mangostine	0.7444	0.8532	0.8209	1.3347
MCI-186	0.8395	1.3540	1.2084	0.5335
m-Coumaric acid	0.8687	0.9541	0.6753	1.8058
MDAI	0.9157	0.8377	0.6178	1.6713
Mebendazole	0.4652	2.5738	0.3372	0.6832
Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole)	0.8348	NA	1.1927	NA
Mechlorethamine	NA	NA	NA	NA
Meconine	1.2410	0.6830	1.2690	0.3613
Mefenamic acid	1.8388	0.3948	1.1909	0.3938
Melatonin	0.4119	1.3549	1.0664	1.1668
Melphalan	NA	0.0449	NA	1.4776
Mepanipyrim	1.0011	1.1420	1.0110	0.2397
Meperidine	0.9271	1.1033	0.8890	1.0027
Mesoporphyrin IX	1.1346	0.9354	1.0865	0.8554
Met Ala Lys Lys Asp	0.1563	0.8694	0.1345	2.7402
Metalaxyl	2.7147	0.0644	0.0937	0.0775
Metamitron	1.2477	0.2647	1.7976	0.2190
Metaproterenol	0.7527	1.4803	0.6019	1.1652
Metformin	0.6383	NA	2.0672	0.4150
Met-Glu-Arg	0.7180	1.7488	0.5984	1.4468
Methabenzthiazuron	0.8171	0.9802	1.3227	0.9804
Methapyrilene	2.1148	0.1679	1.0849	0.2042
Methaqualone	0.0573	2.3739	0.0455	1.8798
Methcathinone	NA	0.5562	1.4438	NA
Methimazole	NA	NA	NA	NA
Methiocarb sulfoxide	0.0321	2.1798	0.0347	0.0903
Methotrimeprazine	1.2630	0.9898	NA	0.7523
Methoxamine	1.2343	1.6269	0.9726	0.2289
Methyl 1-aminocyclopropanecarboxylate	0.4357	1.7748	0.4422	1.3473
Methyl acetoacetate	0.6604	1.9320	0.9259	0.7016
Methyldopa	0.7753	1.5486	1.1204	0.4217
Methyldopamine	1.0366	0.3924	1.8022	0.3019
Methylergonovine	NA	0.6390	NA	1.3610
Methyl-L-NIO	0.3834	1.4020	0.6433	1.8178
Methylmalonic acid	NA	NA	NA	NA
Methyl myristoleate	0.9218	0.8991	0.7856	1.3349
Methylphenidate	0.9315	0.9376	1.5883	1.0174
Methylprednisolone succinate	0.7285	0.0757	2.7231	0.3450
Methyl reserpate	0.2907	2.1143	0.3300	0.3755
Methysticin	0.6279	0.4019	1.4851	NA
Met-Lys-OH	NA	1.0000	NA	NA
Metobromuron	NA	NA	NA	NA
Metoclopramide	1.9262	0.0948	0.4599	0.0907
METOLACHLOR	0.0508	15.2111	0.0563	0.0507
Met Phe His	0.2956	1.2071	0.4674	2.0300
Met-Pro-Arg	1.3574	0.4129	1.7925	0.3785
Metronidazole	1.0056	0.9356	1.0795	0.9586
Met-Ser-Arg	2.6337	0.1424	0.4314	0.0824
Met-Ser-Lys	0.4035	2.3285	0.7374	0.6301
Met Trp His	0.1013	0.1274	0.0812	1.7125
Met-Val-Arg	0.0448	1.9069	0.0727	0.6349
Met-Val-OH	1.3375	NA	NA	0.6625
Metyrapone	NA	1.0000	NA	NA
m-Fluoro-DL-phenylalanine	0.0506	2.4411	0.0386	0.0285
MG(18:1(9Z)/0:0/0:0)[rac]	3.2403	0.2172	0.2350	0.3075
MG(18:2(9Z,12Z)/0:0/0:0)[rac]	3.1841	0.4360	0.1473	0.1474
MIDODRINE	1.5428	0.1934	1.6314	0.6324
MIGLITOL	1.0846	0.2933	1.7677	0.8544
Milldurone	1.0000	NA	NA	NA
Milrinone	1.0000	NA	NA	NA
Minoxidil	1.0307	0.2527	2.4287	0.2879
Mitoxantrone	0.7223	1.7756	0.5869	0.9152
Mitragynine	2.0306	0.0408	1.3298	0.0785
Moclobemide	NA	1.0000	NA	NA
Molsidomine	0.8685	0.7862	1.1844	0.6063
Monoacetyldapsone(MADDS)	0.7997	NA	NA	1.4005
MONOCROTALINE	1.1358	0.7833	1.4244	0.3418
Montelukast (sodium salt)	0.7490	NA	2.5642	0.2082
Morantel	0.7009	NA	2.0006	0.7988
MRE-269	0.3489	3.1882	0.2378	0.5530
Mundulone	0.5504	1.3605	0.7975	1.4152
Muramic acid	0.2333	2.6247	0.4103	0.7318
(+)-Muscarine cation	0.7710	0.1924	2.2820	0.1879
Myriocin	0.2810	0.3051	0.1983	3.1461
Myristic acid ethyl ester	NA	NA	NA	1.0000
(+/-)-Myristoylcarnitine	2.4930	0.8092	0.2310	0.2373
N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid	1.1556	0.1737	2.1425	0.2037
N1-(3-Aminopropyl)-N1-methylpropane-1,3-diamine	0.6015	0.7110	1.3576	1.2927
N-(1,3-Dihydroxypropan-2-yl)-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoyl amine	1.2324	1.5691	0.3631	0.9155
N17-Dimethylindole-3-carboxaldehyde	0.4912	0.9905	0.8915	1.1909
N1-Acetylspermidine	1.0364	1.2188	0.8744	0.8705
N-1-Desalkylflurazepam	0.1309	0.6741	0.1503	1.9878
(N-(-2-Acetamido))-2-aminoethanesulfonic acid	NA	1.0000	NA	NA
N2-Acetyl-L-ornithine	0.6224	1.0633	1.1306	1.1837
N- (2-AMINOETHYL)-4-CHLOROBENZAMIDE (RO-16-6491)	1.1003	1.0827	0.4505	1.8911
N-(2-Aminoethyl)-5-isoquinolinesulfonamide	NA	NA	NA	1.0000
N-(2-Furoyl)glycine	2.9058	0.1123	0.0631	0.5036
N-2-Hydroxyethylpiperazine-N-3-propanesulfonic acid	1.0049	0.8440	1.4682	0.6673
N-(3-Hydroxypropyl)phthalimide	0.4962	1.5567	0.5989	1.4547
N-(3-Indolylacetyl)-L-isoleucine	0.0868	3.6884	0.1026	0.1221
N-(3-Oxooctanoyl)-L-homoserine lactone	0.9958	0.8990	1.1862	0.8696
N- (3-TRIFLUOROMETHYLPHENYL)PIPERAZINE (TFMPP)	0.7566	1.4858	0.7917	1.2635
N-((4-chlorophenyl)carbamothioyl)benzamide	NA	NA	NA	NA
N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide	NA	NA	NA	1.0000
N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide	1.0000	NA	NA	NA
N-(4-sec-Butylphenyl)-2-(2-pyrimidinylthio)acetamide	1.1744	0.8916	1.2945	0.6300
N5-(1-Imino-3-butenyl)-L-ornithine	0.2868	2.2478	0.2128	1.7938
N5-(1-Iminoethyl)-L-ornithine	0.8583	1.2169	0.7374	1.2250
N6-(1-Iminoethyl)-L-lysine	0.3831	1.4022	0.6434	1.8180
(-)-N6-(2-Phenylisopropyl)adenosine	0.8970	0.6658	1.0816	1.0654
N6-Carbamoyl-DL-Lysine	0.6121	1.0807	0.8932	1.4140
N8-Acetylspermidine	0.8658	1.3010	0.6861	1.1471
N-(9S,11R,15S-Trihydroxy-5Z,13E-prostadienoyl)ethanolamine	1.0070	1.1577	0.7314	1.0777
N-Acetylaspartylglutamic acid	0.0993	3.4629	0.3270	0.1192
N-Acetylcadaverine	0.2301	1.1238	1.0734	1.5727
N-Acetyl-D-galactosaminitol	0.2080	1.5857	1.2672	0.9392
N-Acetyl-D-glucosamine	1.3699	1.2506	0.2993	1.0802
N-Acetyl-DL-serine	0.1422	2.8210	0.0880	0.9489
N-Acetyl-DL-tryptophan	0.3812	1.5809	0.3326	1.7053
N-Acetyl-D-mannosamine	1.5004	1.1149	0.2869	1.0978
N-Acetyl-D-norleucine	0.8162	1.2770	1.1336	0.7732
N-Acetyl-L-alanine	0.5134	1.4664	0.6521	1.3549
N-Acetyl-L-aspartic acid	1.4525	1.3239	0.9142	0.3094
N-Acetyl-L-glutamic acid	0.8663	1.5761	0.9808	0.5768
N-Acetyl-L-Histidine	0.4152	1.3925	0.4354	1.7569
N-Acetyl-L-tyrosine	1.3032	0.9352	1.0095	0.7521
(-)-N-Acetylneuraminic acid	0.1831	3.6178	0.0252	0.1739
N-Acetylneuraminic Acid, 2,3-Dehydro-2-deoxy-	0.0796	3.8167	0.0615	0.0423
N-Acetylputrescine	0.0262	3.4297	0.0288	0.5153
N-Acetylpyrrolidine	0.2757	1.7443	0.2623	1.7177
N-Acetyltyramine	0.9861	0.4402	1.3305	1.2432
Nadolol	0.0966	0.2746	0.0268	3.7148
Nalidixic acid	1.0640	0.6871	1.3892	0.6655
Naloxone	0.4937	1.5105	0.7312	1.3174
Nalpha-Acetyl-L-arginine	0.3498	4.7963	0.1866	0.4968
Nalpha-Acetyl-L-glutamine	0.3492	1.4876	0.3681	1.7950
Nalpha-Acetyl-L-lysine	0.8402	0.8457	1.4414	0.8726
N-alpha-Acetyl-L-ornithine	0.6224	1.0633	1.1306	1.1837
N-alpha-(tert-Butoxycarbonyl)-L-Glutamic acid	1.3594	0.2900	1.3804	0.9702
Naltrexone	0.3925	0.4297	0.7065	2.4142
Nandrolone	1.6776	0.2736	1.3270	0.3827
Naphazoline	1.0841	1.0405	1.4988	0.3900
Nap-Lys-OH	0.1959	0.1275	1.6820	0.0707
Naringenin-4^-O-beta-D-Glucuronide	NA	NA	NA	NA
NBD-FTY720 phenoxy	0.1993	1.2658	0.1799	1.9930
N-Benzooxazol-2-yl-guanidine	NA	NA	NA	NA
N-Benzoylaminopurine	1.2604	0.6313	1.6621	0.4461
N-benzyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	1.2433	0.8807	1.1650	0.6656
N-Benzylacetamidine	NA	NA	NA	NA
N-Benzylaniline	0.8589	0.8189	1.4321	0.6751
N-benzylideneaniline n-oxide	0.2785	2.8094	0.3338	0.5512
N-Butyryl-L-homoserine lactone	1.2299	0.5580	1.8103	0.4018
N-butyryl-L-Homoserine lactone-d5	2.4400	0.1430	1.0048	0.3359
N-Carboxyethyl-gamma-aminobutyric acid	0.7791	1.3424	0.6863	1.1922
N-Desmethylclozapine	0.9196	0.9557	1.1239	1.0411
Nefopam	0.0385	2.2507	0.0476	2.1261
Neostigmine	0.0931	3.2695	0.7500	0.2682
(-)-Neplanocin A	0.3218	1.2467	0.3788	2.0527
Nepsilon-Acetyl-L-lysine	0.6557	1.1209	0.8147	1.4087
Nepsilon-Methyl-L-lysine	0.7038	0.9784	1.4817	0.8361
NERYL ACETATE	1.3117	0.6080	1.2386	0.7806
N-Fluorenylacetamide	1.0748	0.1765	1.3405	0.5525
N-Formylglycine	NA	1.0000	NA	NA
N-(furan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	2.3560	0.1318	1.3919	0.1204
NG-Amino-L-arginine	NA	0.5008	1.0950	1.2143
NG,NG-Dimethyl-L-arginine	1.0491	NA	0.8282	NA
N-Heptanoyl-L-homoserine lactone	2.2732	0.1590	1.2574	0.1688
N-Hexanoyl-L-homoserine lactone	0.9993	1.1322	1.1232	0.7170
N-hexanoyl-L-Homoserine lactone-d3	NA	NA	1.0000	NA
N-Hydroxymethylphthalimide	1.0082	0.2447	0.4768	1.4235
Niacinamide	1.0000	0.1093	2.7884	0.1023
Nialamide	0.7799	1.8701	0.6059	0.6954
Nicotinamide N-oxide	1.2071	0.6720	1.7874	0.5315
Nicotinic acid mononucleotide	NA	NA	NA	NA
Nicotinuric acid	2.4282	0.6040	0.2958	0.5020
Nifedipine	1.5196	0.5899	0.9642	0.3304
Niflumic acid	NA	0.7400	NA	1.2600
Nigerose	1.0024	1.2754	0.5089	1.2132
NIPECOTIC ACID	0.9897	1.0835	1.2197	0.7071
N-Isovaleroylglycine	0.7015	1.6485	0.7592	0.8907
Nitrazepam	NA	1.0000	NA	NA
Nitromide	NA	1.0000	NA	NA
Nitrotyrosine	2.0083	0.1492	1.6655	0.0856
Nivalenol	NA	1.0000	NA	NA
Nizatidine	1.2565	NA	0.6923	NA
N-lactoyl-phenylalanine	3.3997	0.0211	0.1510	0.0384
N-Methyl-1-deoxynojirimycin	2.0420	0.2375	1.3738	0.2705
N-Methyl-alpha-aminoisobutyric acid	0.1533	1.3373	0.6904	1.8190
N-Methylbenzamide	0.8385	1.0271	0.9975	1.1369
N-Methyl-D-aspartic acid	0.7446	0.7705	0.6045	1.8803
N-Methyl-D-glucamine	2.0225	0.2576	1.4636	0.2563
N-Methylephedrine	0.8329	0.9578	1.4206	0.7887
N-Methylnicotinic acid cation	0.5310	0.4210	0.5122	2.5358
N-Methylphthalimide	NA	NA	NA	NA
N-Methylpropionamide	0.7639	1.2548	0.8163	1.1650
N-Methyltryptamine	0.7044	0.8595	1.6510	1.0264
N-Methyltyramine	1.2213	0.1835	1.7513	0.2161
N-Monodesmethyldiltiazem	0.3037	0.2629	0.4990	3.8813
N-(naphthalen-1-yl)benzamide	0.7860	1.2324	1.0604	1.0178
N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid	0.9563	1.0257	1.1427	0.8694
N,N-Bis(2-hydroxyethyl)glycine	1.2247	0.3921	2.1378	0.2454
N-n-Butylpropionamide	0.7835	NA	1.9838	0.5802
N,N-Diethylisonicotinamide	0.7825	0.8420	1.9026	0.4729
N,N-diisopropyl-3-nitrobenzamide	0.2135	0.4965	0.1604	3.2544
N,N-DIMETHYLAMILORIDE	0.5642	0.8296	0.9292	2.1048
N,N-Dimethylbenzylamine	0.9637	1.1647	NA	0.9144
N,N-Dimethyl-L-valine	2.0504	0.0333	1.7132	0.2031
N,N-HEXAMETHYLENEAMILORIDE	0.3286	2.8637	0.3390	0.7736
N-Nitrosodi-n-butylamine	0.1590	1.1231	0.8316	1.8862
N-Nitrosonornicotine	0.6770	1.0540	1.2682	0.9734
N-Nitrosopiperidine	0.2618	1.8426	0.4556	1.4400
N-Nitrosopyrrolidine	0.9362	1.2642	0.6200	1.3533
N-Octanoyl-L-homoserine lactone	0.3910	2.7089	0.2319	0.6854
Nodinitib-1	NA	0.3104	NA	1.3448
N-Oleoyl Glycine	1.5776	0.5186	1.0680	0.8426
N-Oleoyltaurine	0.4373	1.3765	0.2931	1.3048
Nomega-Acetylhistamine	0.2813	3.0531	0.2873	0.3783
NOMIFENSIN	NA	1.1507	NA	0.3973
Nordihydroguaiaretic acid	0.2507	0.4930	0.2644	3.3962
Norephedrine	1.1051	NA	NA	0.8949
Norepinephrine (noradrenaline)	1.4893	0.1350	2.0227	0.2810
Norethindrone	1.0998	0.8169	0.9000	1.0982
Norfenfluramine	1.1875	0.7586	0.5316	1.5222
Norfloxacin	1.1208	1.2095	1.0595	0.6102
Norharmane	NA	1.2796	NA	0.8602
Normorphine	1.4460	0.7964	0.9330	0.7802
Norquetiapine	NA	1.0000	NA	NA
N-Palmitoylglycine	0.0609	4.5489	0.0458	0.3223
N-Phenylacetylphenylalanine	0.3806	0.1705	3.1423	0.2447
n-Propyl gallate	1.3306	0.9483	0.8448	0.6700
N-(tert-Butyl)benzenesulfonamide	0.7728	0.2311	2.6787	0.2405
N-Tigloylglycine	0.6149	1.2155	0.8876	1.2821
N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid	1.2584	1.1610	0.8789	0.4998
N-[Tris(hydroxymethyl)methyl]-3-amino-2-hydroxypropanesulfonic acid	0.8514	NA	1.0743	NA
N-[Tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid	1.0048	0.7792	1.9236	0.2924
N-Tris(hydroxymethyl)methyl-4-aminobutanesulfonic acid	1.0289	0.9639	1.2533	0.6473
NVP-AEW541	0.1266	2.2696	0.1856	0.5188
Nylidrin	0.5781	1.3069	0.9071	1.1842
O-11	0.7183	0.8381	0.9974	1.3896
O-2545 (hydrochloride)	0.8460	1.2769	0.4393	1.0978
O-Acetyl-L-serine	0.4414	2.4004	0.2951	0.8632
O-Acetylsalicylhydroxamic Acid	0.7025	1.6256	0.8864	0.7855
O-Arachidonoyl Glycidol	3.7726	0.1852	0.0435	0.0846
O-Benzyl-D-serine	0.2021	0.2366	0.1915	3.3698
O-BENZYL-l-SERINE	1.1024	1.1389	1.3622	0.3965
Octopine	0.1437	3.3714	0.2321	0.1760
O-Desmethylcarvedilol	0.0273	2.1981	0.0522	0.7001
Olanzapine	0.8655	0.4876	1.5272	0.5912
Oleic Acid	0.9121	0.4420	1.8417	0.8041
Oleic acid ethyl ester	0.4051	0.3703	0.7314	2.0412
Oleoyl 3-carbacyclic phosphatidic acid	0.0164	3.2900	0.0273	0.0680
Oleoyl Ethanolamide	1.3213	0.3218	1.7266	0.7029
Oleoyl ethylamide	1.8543	0.2961	1.4632	0.4327
Olomoucine	2.5802	0.0482	0.6389	0.0742
o-Methylbenzhydrol	0.5939	1.1354	NA	NA
O-Methyl-DL-serine	0.9186	1.1479	1.3559	0.5777
O-Methyltyramine	1.1598	0.2045	1.7973	0.2239
Orphenadrine	0.2710	0.2708	2.2445	0.1150
O-Succinyl-L-homoserine	0.4806	1.3500	0.4557	1.5159
OU749	NA	NA	NA	1.0000
Oxalic acid	NA	NA	1.0000	NA
Oxaliplatin	NA	NA	NA	1.0000
Oxaprozin	0.3680	1.7801	0.5048	1.3857
OXIBENDAZOLE	1.0059	0.8375	1.3426	0.7384
Oxindole	2.2402	0.0395	1.3565	0.0846
OXOLINIC ACID	0.7582	1.0113	1.0844	1.8876
Oxprenolol	1.0403	0.8320	0.9251	1.1549
Oxycodone	1.6401	0.1986	1.7855	0.3065
Oxymatrine	1.1151	0.9294	1.0950	0.8370
Ozagrel	0.5758	0.5643	2.4375	0.4224
p-Acetaminobenzoic acid	0.5411	0.1300	2.5356	0.0755
Palmatine	1.5798	0.9457	0.6371	0.8012
Palmitelaidic acid	NA	NA	1.0000	NA
Palmitic acid ethyl ester	0.3820	1.2816	NA	1.0548
Palmitoleic Acid ethyl ester	0.9121	0.4420	1.8417	0.8041
Palmitoyl 3-carbacyclic Phosphatidic Acid	0.2160	1.7657	0.2833	0.8631
Palmitoyl ethanolamide	1.1777	0.3849	1.8052	0.6322
Pantothenic acid	0.6925	1.4115	1.0210	0.8750
Papaverine	0.6987	0.7964	1.6950	0.2954
Paraoxon	NA	NA	NA	NA
Paraxanthine	0.8844	1.0893	0.6551	1.2718
PARGYLINE	1.0908	0.4467	1.3696	0.5218
Paroxetine	2.3968	0.1943	0.7636	0.1102
p-Chloroaniline	1.3095	0.1968	0.8031	0.9405
p-Coumaric acid	1.7344	0.3779	1.2840	0.3631
PD-160725 2-hydroxyethanesulfonate	1.5738	0.0208	0.7209	0.0161
PD 169316	NA	1.0000	NA	NA
PDM 11	NA	0.7657	1.4724	0.9975
PE(17:1(9Z)/0:0)	0.6500	0.9327	0.7325	1.9187
Penicillamine disulfide	0.1330	0.6383	NA	1.8818
Pentamidine	1.4264	0.5238	1.1935	0.8563
Pentanedioic acid, monomethyl ester	1.4013	1.7574	0.4168	0.4246
Pentanol, 5-amino-	1.7931	0.7078	0.9622	0.5370
Pentazocine	NA	1.0924	1.6081	0.8018
PENTETRAZOLE	0.7787	1.6416	0.8438	0.7360
Pentosidine	0.9250	0.8808	1.0509	1.2014
Pentoxifylline	0.6873	0.9993	1.9392	0.9991
Pentylone	0.8967	1.3828	1.1732	0.6051
Perillaldehyde	1.1660	0.9005	1.0291	0.6696
Perindopril	0.0292	3.3481	0.0397	0.6958
PF-750	0.7522	1.2978	1.2031	0.7767
p-Fluoro-L-phenylalanine	NA	NA	1.0000	NA
p-FLUOROPHENYLALANINE	0.4469	0.3926	1.6658	0.6459
Phe4Cl-Tyr-OH	NA	NA	NA	NA
Phe Ala	0.2763	1.4895	0.3402	1.8940
Phe Ala Asn Lys	1.3714	NA	0.7349	0.8582
Phe Arg Thr Glu	0.7990	1.2434	1.0175	0.6791
Phe Asn Ile Glu	0.1548	2.0579	0.2279	0.7446
Phe Asp Ala Glu	0.9108	0.2293	1.5788	0.0747
Phe Gln His	1.1117	0.9958	NA	0.9119
Phe-Glu-Lys	1.4461	0.1703	3.0198	0.1076
Phe Gly	0.8335	1.2131	1.1865	0.7670
Phe Ile	0.5424	1.1893	1.0197	1.2486
Phe Leu	0.5424	1.1893	1.0197	1.2486
Phenacetin	1.5231	0.0982	2.2809	0.0978
Phenazopyridine	1.4219	0.2948	1.9695	0.2376
Phencyclidine	0.9890	1.5626	0.7300	0.6439
Phenol, 2-chloro-	NA	NA	NA	NA
Phenol, 2-methoxy-5-nitro-	0.1654	3.4113	0.2229	0.5992
Phenol, 4-(2-aminoethyl)-	0.0475	2.0230	0.2058	1.7237
Phenol, 4-amino-	0.5633	0.7219	0.5606	2.1543
Phenol, o-amino-	0.5633	0.7219	0.5606	2.1543
Phenylacetaldehyde	0.8543	1.1882	1.2302	0.7272
Phenylbutazone	0.5116	1.6519	0.7042	1.2376
Phenylephrine	1.0635	1.2976	1.0662	0.3852
Phenyl glucuronide	1.7037	0.2201	0.9986	0.1810
Phenylpiperazine	NA	NA	1.2696	0.7304
Phenylpropiolic acid	1.1593	0.8887	0.9089	1.0432
Phenyl-p-tolyl-amine	1.3013	NA	0.5313	0.2635
Phenyltoloxamine	0.1642	0.1117	0.1976	3.7940
Phenyltrimethylammonium cation	NA	1.0000	NA	NA
Phenytoin	1.6255	0.6830	1.0221	0.5461
Phe Phe	NA	0.8402	1.3195	NA
Phe-Pro	0.8056	0.9321	0.8458	1.3822
Phe-Ser-Lys	NA	0.7735	NA	1.2265
Phe-Thr-Lys	0.2315	1.7685	NA	NA
Phe Thr Pro Thr Glu	7.9039	0.0118	NA	0.0185
Phe Tyr Leu Glu	0.0224	3.4200	NA	0.7676
Phe-Tyr-OH	0.0993	0.1658	0.0927	2.9930
Phe Val	0.5090	1.3130	1.2846	0.8934
Phe-Val-Lys	0.3553	2.6293	0.6056	0.3442
Phe Val Lys Lys	0.2548	0.6697	0.9686	2.1069
Phe Val Ser Glu Ala	0.4161	1.1830	NA	0.8519
Phlorizin	1.0000	NA	NA	NA
Phosphocholine	1.3315	0.6210	1.5047	0.6374
Phosphoric acid, trimethyl ester	0.5519	NA	0.6452	2.6057
Phthalazinone pyrazole	0.4772	2.3464	0.4231	0.7533
Phthalic anhydride	0.9096	1.1449	0.9647	1.0254
p-Hydroxyphenyllactic acid	0.8611	1.5839	0.9736	0.6323
p-Hydroxytriamterene	0.7333	1.6459	0.8248	0.7969
Picrotin	1.0443	0.7308	1.3384	0.5753
Picrotoxinin	0.8578	NA	1.1422	NA
Pifithrin-alpha	0.5914	0.5324	0.5765	2.0734
Pilocarpine	0.0977	2.0218	0.0907	1.9039
Pimelic acid	0.1747	2.2346	0.4313	1.7454
Pimonidazole	0.2352	2.1753	0.2550	1.5894
Pinacidil	0.9255	0.8714	1.1359	1.0367
Pindolol	0.5424	0.8735	0.8764	1.7077
Pinocembrin	0.6279	0.4019	1.4851	NA
Pinolenic acid	0.9054	1.4545	0.5663	1.0739
PIOGLITAZONE	0.2110	0.4890	0.3827	3.0735
PIPENZOLATE	0.1556	1.6577	0.1657	2.3394
Piperazine-N,N^-bis(2-hydroxypropanesulfonic acid)	0.0052	0.0035	0.0043	1.9959
Piracetam	1.4483	1.0789	0.6339	0.8390
PIROMIDIC ACID	0.7938	NA	1.6585	0.4789
Pizotyline	2.3360	0.1463	0.8002	0.1488
Podophyllotoxin	0.3612	0.4116	1.9983	0.3049
PP2	0.4497	2.7798	0.3279	0.2569
p,p^-Ditolylamine	1.1999	0.6722	1.1279	NA
p-Phenetidine	1.1227	0.7351	0.6359	1.3644
PPHP	0.7613	0.2461	1.6905	0.2110
PPOH	0.1221	1.6594	0.2552	1.9632
Pralidoxime cation	1.1036	0.3122	1.5171	0.7396
Pramoxine	0.9973	1.1713	0.8161	1.0140
Pregabalin	0.7290	0.3006	2.6670	0.3034
Prilocaine	0.0154	5.3253	0.0509	0.1556
Primaquine	2.3779	0.4847	0.6793	0.5123
Pro Ala	1.0298	1.3128	0.7193	0.9381
Pro-Ala-Arg	1.2080	1.0126	1.1034	0.2673
Pro Ala Leu	0.7857	1.1868	0.8443	1.1832
Pro Asn	0.7581	1.3574	0.5741	1.3104
Pro Asp	0.7062	1.6841	0.4427	1.1670
Procainamide	0.9044	1.1749	0.9811	0.8350
Procarbazine	0.6670	1.6380	1.1217	0.4283
Procaterol	0.7137	1.9554	0.6827	0.7437
Procyclidine	NA	1.0000	NA	NA
Proflavine	1.1098	0.4614	1.2424	1.0651
Pro Gln	0.6874	1.0699	0.4159	1.8269
Pro Gln Val	1.7623	0.0265	0.4246	0.0998
Pro Glu Arg Val Lys	0.5280	0.9815	2.2729	0.1286
Pro Gly Phe	0.3935	1.0859	1.7150	0.8056
Pro Ile	0.0626	2.2596	0.0439	1.6339
Pro Ile His Asp Arg	0.0168	2.4037	0.0095	0.5832
Pro Leu	0.7705	1.3562	0.6309	1.2424
Promazine	0.6303	0.0589	2.6322	0.0815
PROMETRYN	0.4846	3.5096	0.6263	1.0160
Propamocarb	0.4938	1.3407	0.6968	1.4687
(+/-)-Propionylcarnitine	0.8006	1.7317	0.5032	0.9053
PROPOXUR	2.7908	0.0077	0.6913	0.0141
Propranolol	0.1292	1.5795	0.0821	1.5806
Pro Pro Val	0.4722	1.5693	0.6417	1.7247
Propylphosphonic acid	0.9930	NA	1.0880	0.9225
Propylpyrazole Triol	1.1467	1.1507	0.7448	1.1747
Pro Ser Asn	1.0199	0.6735	0.9157	1.3910
Prostaglandin A2 methyl ester	0.4952	1.3966	0.5202	1.5101
Prostaglandin D2 ethanolamide	0.1772	0.5074	0.1695	1.9351
Prostaglandin E2 p-benzamidophenyl ester	NA	1.5945	0.6607	0.7238
Prostaglandin F2alpha diethylamide	1.6487	0.6258	0.1777	1.5406
Protopine	0.8470	1.2261	0.7504	1.2098
Pro-Tyr	1.0384	0.7641	1.3179	0.6092
Pro Tyr Gly	0.8404	1.1596	NA	NA
Pro Tyr Phe	0.4652	1.3188	0.5899	1.1317
Pro-Val	0.3523	1.3530	0.3528	1.9420
Pro Val Ala	0.7738	1.0005	0.9330	1.3859
Pro Val Ala Glu Val	0.4946	1.0682	1.0757	1.0573
PSN375963	NA	NA	NA	1.0000
Psoralen	NA	NA	NA	1.0000
PTAEROXYLIN	1.0564	0.5596	0.1734	2.1190
Pterine	1.2903	1.3814	0.3116	0.5633
Pterostilbene	1.4494	0.2675	2.0725	0.1374
Purine	2.5011	0.0972	1.2369	0.5502
Putrescine	0.9355	0.9136	0.8970	1.2538
Pymetrozin	1.3342	0.3528	2.1207	0.1924
Pyocyanin	NA	0.6235	NA	1.7530
Pyracarbolid	0.8005	0.8400	1.3975	0.9818
Pyrantel	0.9660	0.9070	0.9547	1.2848
Pyrazinamide	0.5101	NA	1.6832	0.4202
Pyrazine-2-carboxylic acid	1.6704	0.5809	1.3227	0.5042
Pyrazophos	NA	1.9693	0.0307	NA
Pyridaben	0.7546	2.0121	0.8621	NA
Pyridine-2-azo-p-dimethylaniline	1.4311	0.8006	0.6259	1.1424
Pyridine-3,4-dicarboxylic acid	0.8017	NA	NA	1.0991
Pyridine, 4-methyl-	0.9739	1.5297	0.7482	NA
Pyridoxal	0.9469	0.4163	2.2023	0.4345
Pyridoxamine	1.0675	0.9251	1.2276	0.7798
Pyridoxine	1.0465	1.1091	1.3282	0.5163
Pyrimethamine	0.4268	2.8746	0.4825	0.4819
Pyriproxyfen	1.7361	0.4356	1.1400	0.3988
Pyrocatechol	NA	1.0000	NA	NA
PyroGlu-Ala	0.3290	3.3326	0.3157	0.2559
PyroGlu-Asn-Lys	0.2568	0.8289	0.3578	2.7294
PyroGlu-Glu-Lys	1.6843	0.5424	0.6550	0.9839
pyro-Glu-His-Pro-NH2	0.5788	0.8431	3.1216	0.9440
PyroGlu-Pro	0.0218	1.8258	0.0140	2.1384
Pyroquilon	0.4521	0.9116	1.2494	1.2174
Pyrovalerone	0.7622	1.0313	0.8438	1.3502
Pyrrolidine	1.2819	0.6379	1.5317	0.5485
Pyruvaldehyde	0.5967	1.5830	0.6043	1.1536
Pyruvic acid	NA	1.5354	0.4646	NA
Quinaldic acid	1.2848	0.4807	1.2252	0.9574
QUINAMIDE ISOPROPYLIDENE	1.1978	0.2679	2.2858	0.2484
Quinine	NA	1.0000	NA	NA
Quinone	0.9310	NA	1.1045	0.8917
Rabenzazole	0.5973	1.2418	0.4476	1.4525
raclopride	0.8004	0.7417	1.7623	0.6697
Raltitrexed	NA	NA	NA	NA
(R)-ar-Turmerone	2.3160	0.4627	0.5082	0.4525
(R)-Butaprost	1.1565	0.0407	2.5085	0.2943
RCS-4 3-methoxy isomer	1.9810	0.1237	1.5170	0.2230
RCS-4-C4 homolog	0.7785	2.8574	0.4999	0.7608
Resorufin	1.2301	0.2446	2.4053	0.1201
RETUSIN DIMETHYL ETHER	1.0729	0.9925	NA	0.9346
RG-14620	NA	NA	NA	NA
(-)-Riboflavin	0.7488	0.8772	1.2395	1.1345
Ricinoleic acid methyl ester	0.3378	0.1062	0.0394	3.5166
Ritalinic acid	1.3087	0.3836	1.8639	0.3479
Ritodrine	0.5845	2.1273	0.8730	0.4755
(R)-Lisofylline	0.7383	1.2898	0.9588	0.9873
RONIDAZOLE	NA	NA	1.0000	NA
ROSOLIC ACID	0.2308	1.8279	0.1509	1.9368
(R)-Roscovitine	0.2227	2.0662	1.0183	0.1952
S107	0.6290	1.8518	0.6825	0.8366
S-(2-Aminoethyl)isothiourea	0.9055	0.9337	1.6235	0.6727
S-(2-Boronoethyl)-L-cysteine	0.8507	2.0465	0.8125	0.2903
S-(5^-Adenosyl)-L-methionine cation	0.8037	1.9043	0.4998	0.7921
Salicin	1.0000	NA	NA	NA
Salicylaldehyde	1.4391	0.5997	0.9795	0.7265
Salicylic acid	0.9533	0.3386	0.9193	1.9291
Salidroside	0.0203	0.0124	0.0179	4.4352
(S)-(-)-alpha-Methylbenzylamine	0.0084	1.7158	0.0482	2.2276
Sarcosine	0.4840	2.5162	0.4265	0.5734
SB 431542	0.9491	1.1994	0.8983	1.2622
SC-58125	1.0000	NA	NA	NA
SC-66	0.7650	1.2659	1.1207	0.8170
S(-)-Cathinone	0.9289	1.3405	0.7468	1.0198
Scopolamine	2.1312	0.1083	1.5836	0.0878
Scytalone	0.7526	0.6435	0.8629	1.6313
(S)-Desoxy-D2PM	2.2152	NA	0.4825	0.3023
Secbumeton	NA	1.0000	NA	NA
sec-Butyltriphenylphosphonium cation	0.9158	1.4663	0.9240	0.6938
Secobarbital	0.0679	1.8652	0.0827	1.9842
Sedoheptulose	1.9925	0.3970	1.0737	0.4853
Senecionine	0.5780	2.3165	0.7105	0.6904
Sequiterpene Lactone 326	0.6178	0.7244	2.0070	0.1884
Ser Arg Ile Lys	1.7347	0.5047	0.9431	0.6947
Ser Asn Val	0.2748	1.4640	1.4812	0.7800
Ser Gln	0.3825	2.1751	0.4545	1.9756
Ser-Glu-Lys	NA	NA	1.0000	NA
Ser His	0.7127	1.8878	0.4913	0.9820
Ser His Val Lys	1.3494	0.1167	1.7062	0.1231
Ser-Ile-Lys	0.9358	NA	0.9201	1.1441
Ser-Ile-OH	0.0153	0.0252	0.0215	9.8261
Ser-Leu	0.5311	1.4913	1.1051	0.8725
Ser-Lys-OH	0.8573	0.6649	1.0606	1.2300
Serotonin	1.3831	0.5295	1.2119	0.8755
Ser-Pro	1.4129	0.6663	1.3671	0.5536
Ser Pro Asn	1.0199	0.6735	0.9157	1.3910
Ser-Pro-Lys	1.2024	0.9996	1.3488	0.5698
Ser-Thr	0.4916	2.0803	0.6102	0.8179
Ser-Thr-Lys	2.7076	0.2647	0.6167	0.1718
Ser-Val	0.5167	1.4749	0.9661	1.0424
S-ethyl N-[4-(trifluoromethyl)phenyl] Isothiourea	NA	1.2239	0.8881	NA
(S)-HDAC-42	NA	0.7539	1.2461	NA
SIMAZINE	0.5204	0.8116	2.3766	0.1709
SINOMENINE	1.2601	0.2012	1.9877	0.1946
S-isopropyl Isothiourea	1.7204	0.4332	0.4649	1.3003
S-Methyl-L-cysteine	0.4718	0.3931	0.7054	2.4297
S-Methyl-L-thiocitrulline	0.7018	0.5060	1.2499	1.4173
Sodium lauryl sulfate	0.4652	0.5295	1.8508	1.1194
Sophoraflavanone B	0.4078	0.8938	1.7485	1.0247
Sotalol	0.5775	0.1912	0.9404	2.5125
Spectinomycin	0.7817	0.3814	2.5114	0.3255
Sphingosine Kinase Inhibitor 2	NA	NA	NA	NA
Spirotetramat	0.4166	0.6621	0.5914	2.3123
Splitomicin	1.1656	0.9895	NA	0.7726
S,S^-1,4-Phenylenebis(1,2-ethanediyl)bisisothiourea	1.1675	0.6950	1.2001	0.8906
Stavudine	0.0855	NA	0.1237	8.2012
Stearamide	1.4528	0.2607	2.0737	0.3201
Stearidonic acid ethyl ester	2.6476	0.0892	1.3279	0.1329
Stearoylethanolamide	0.8882	0.3224	2.3755	0.4139
Strychnine	0.9370	1.2805	0.7264	1.1122
strychnine N-oxide	0.1952	3.2781	0.1687	1.0347
SU 5416	0.1264	2.8615	0.2086	1.4301
Suberoylanilide hydroxamic acid	3.1865	0.0216	0.2514	0.0087
Succinamide	0.4029	1.7460	0.9943	0.8569
Succinic acid-2,2,3,3-d4	1.0774	0.9595	1.2767	0.6864
Succinic acid semialdehyde	NA	1.3465	NA	0.6535
Sucrose	1.3502	0.9427	0.5455	1.1616
Sulconazole	NA	NA	NA	NA
Sulfabenzamide	NA	NA	NA	NA
Sulfadimethoxine	1.6665	0.8040	0.5199	0.3525
Sulfadimidine	NA	0.5512	0.6222	1.5747
Sulfamethizole	NA	NA	NA	NA
Sulfamethoxazole	0.8747	0.8198	1.1925	0.8197
Sulfapyridine	NA	NA	NA	1.0000
Sulfisoxazole	1.0526	1.4417	0.3344	1.1714
Sulfolane	1.1381	1.1935	0.6574	0.8656
Sumaresinolic acid	1.2371	0.7810	1.3303	0.6847
Sumatriptan	0.9556	1.3070	0.8524	1.2054
Swainsonine	1.1046	0.6906	1.4186	0.7862
Synephrine	0.3205	0.2894	0.5293	2.9707
Syringaldehyde	0.8648	0.8318	0.6725	2.4174
Syringic acid	1.1101	0.7465	0.9308	1.0796
Tacrine	0.6514	0.5527	1.9155	1.1113
Tamsulosin	0.3757	2.0913	0.7679	0.4971
Taurine	0.1452	1.2979	0.2374	2.3195
Tauroursodeoxycholic acid	0.4229	3.8115	0.4345	0.8782
TCEP	2.0135	0.8514	0.8036	0.7520
Tebuconazole	0.4504	2.2237	0.4229	0.7711
TEBUTHIURON	1.3118	0.9595	0.6532	1.2111
TEGASEROD	1.0117	1.2766	1.0299	0.3103
temazepam	NA	NA	1.0000	NA
Tenovin-6	1.0477	0.7274	1.4086	0.3606
Terbutaline	0.8745	1.0134	1.1132	1.0210
Tetraethylene glycol	0.5991	0.9823	1.1363	1.2823
Tetraethylene glycol monomethyl ether	0.6531	2.9278	0.0703	0.4907
Tetramethylammonium cation	0.7975	1.1327	1.0369	1.0329
Tetramethylpyrazine	NA	NA	NA	NA
Tetramethylthiourea	1.0819	0.2660	0.0101	2.6420
Tetramisole	0.9925	NA	NA	1.0150
TG003	1.0273	0.7113	1.3621	0.7136
Theobromine	1.0967	0.1351	1.7754	0.3351
Theophylline	0.5699	1.1009	0.5102	1.5404
Thiabendazole	NA	NA	NA	NA
Thiamet G	1.0269	0.9941	1.0083	0.9623
Thiamine cation	0.9763	0.6434	1.6873	0.6930
Thiobenzoic acid S-n-butyl ester	NA	1.3044	0.7267	0.3289
Thiocarlide	0.9991	0.9272	0.8556	1.1617
Thiofanox sulfoxide	1.4990	1.0827	NA	0.6916
Thioguanine	1.0110	0.6578	0.9803	1.2470
Thiolanilide	1.2194	0.2018	2.1023	0.2732
thio-Miltefosine	0.2182	2.2187	0.0136	1.5495
thio-m-Toluthioamide	0.5661	0.6974	0.7913	2.0496
Thioperamide	NA	NA	0.5669	2.2994
Thiophanate	NA	NA	NA	1.0000
Thiotepa	0.6307	2.8416	0.8166	NA
Thr-Ala-Arg	0.8840	0.8492	2.6226	0.8746
Thr-Ala-Lys	0.8953	0.5218	1.3102	0.4695
Thr Asn	0.7527	1.2193	1.1767	0.8591
Thr Asn Leu Arg	5.4473	0.0076	0.0217	0.0061
Thr Glu Leu Lys	0.5794	1.2101	0.2263	1.9841
Thr Gly	0.4515	1.3893	0.6526	1.5066
Thr-Gly-Lys	1.4008	0.0727	2.0045	0.1049
Thr His Ile	0.6762	1.0183	1.7009	0.5080
Thr Ile Asp Phe Glu	0.5193	0.3380	1.9120	0.2143
Thr Ile His	0.7306	0.9518	1.8027	0.4609
Thr-Ile-OH	1.2410	0.5602	1.2414	0.6939
Thr-Leu	0.4182	1.4236	1.1600	0.9982
Thr Lys Gln Lys	0.2964	0.2436	0.5940	2.7551
Thr Lys Gly	1.4793	0.0646	2.0798	0.2828
Thr-Met-Lys	0.6024	1.4819	1.0562	0.6521
Thr Pro Gly	0.7570	0.9375	1.0016	1.3376
Thr Thr Gly Leu Ile	3.9806	0.0856	0.0951	0.0986
Thr-Trp-Lys	0.0696	1.6829	0.0941	1.2064
Thr Tyr Phe	0.1789	2.3578	NA	0.1869
Thr-Val-Arg	NA	NA	NA	NA
Thymidine	0.7562	1.5312	0.9042	0.8084
Thymine	1.3990	0.2717	2.0562	0.2732
Thymophthalein	0.0977	1.7015	0.1581	0.7708
Tiapride	0.1003	2.2081	0.1590	1.5327
Tinidazole	0.9322	0.9690	NA	1.2286
TODRALAZINE	0.7575	2.1988	0.7337	0.6139
Tolazamide	2.0716	0.2348	0.8019	0.3467
Tolazoline	NA	NA	NA	NA
Tolmetin	0.8446	1.3732	1.2342	0.4834
Tolnaftate	2.9193	0.1967	0.2455	0.1402
Tramadol	0.3901	1.4987	0.8441	0.7846
trans-2-Hydroxycinnamic acid	1.1959	NA	0.3824	1.1129
trans-2-Phenylcyclopropylamine	0.8456	0.9329	1.3343	0.8872
trans-4-(Aminomethyl)cyclohexanecarboxylic acid	0.0690	0.5052	0.0589	3.3669
trans-4-Hydroxy-L-proline	0.6189	1.2011	0.5557	1.6244
trans-Aconitic acid	NA	NA	NA	NA
trans-Cinnamic acid	1.2524	0.9319	1.3823	0.4334
trans-DELTA2-11-Methyldodecenoic Acid	0.7183	0.8381	0.9974	1.3896
trans-EKODE-(E)-Ib	0.6816	0.4549	0.3993	2.4041
trans-Resveratrol-d4	0.0632	7.5454	0.0643	0.5360
trans,trans-Muconic acid	0.1431	0.4534	NA	1.3509
trans-trismethoxy Resveratrol-d4	NA	NA	1.4582	0.7709
trans-Zeatin	2.7972	0.2099	0.8183	0.1746
Triamcinolone	0.8085	1.5224	0.7743	1.0857
Triamifos	0.7378	1.6404	0.4834	0.8425
Triamterene	NA	NA	NA	1.0000
Tribenzylamine N-oxide	0.0275	NA	0.0369	4.3850
Trietazine	1.2602	0.8813	0.9541	0.9045
Triethanolamine	1.7680	0.3608	1.5027	0.3684
Triethylene glycol	0.4658	0.5928	1.7048	1.2365
Triethylenetetramine	1.1708	0.4753	0.7894	1.5060
Triethyl phosphate	0.8225	1.1818	1.0707	0.9560
Triflumizole	NA	1.4830	0.0340	NA
Trifluoroacetic acid	NA	NA	NA	NA
Trigonelline	0.5334	0.4496	0.5087	2.5083
Trihexyphenidyl	2.0107	0.6833	0.6848	0.5449
TRIM	1.3321	0.8115	1.3575	0.2572
Trimeprazine	0.7370	1.5660	0.9984	0.6504
Trimethoprim	1.0763	0.6041	1.0129	0.9364
Trimethylamine N-oxide	8.8155	0.0235	0.0228	0.0229
Trimidox	NA	NA	NA	1.0000
Trinexapac-ethyl	0.4743	1.8806	0.6269	0.9789
Trioxsalen	1.4689	0.7201	1.0781	0.6741
Triphenylamine	1.3586	0.9396	0.9869	0.8834
Triphenylmethyl cation	0.6832	1.5549	0.5774	0.6298
Triphenyl phosphate	NA	1.0577	NA	0.9808
Triphenylphosphine	0.8583	NA	1.0740	1.1524
Triphenylphosphine oxide	1.4599	0.8898	0.9595	0.6659
Triphenylpropargylphosphonium	1.5904	1.1787	0.4670	0.6357
Tripropylene glycol	0.8482	1.5524	0.5398	1.1148
Tri(propylene glycol) methyl ether	0.8162	1.3106	0.3024	1.5707
Tripropyl phosphate	2.0882	0.3750	1.1166	0.4202
Tris(hydroxymethyl)aminomethane	1.0193	1.0260	0.9964	0.9583
Tropicamide	NA	NA	NA	NA
Tropine	0.2257	1.1315	1.3202	1.3226
Tropinone	2.2682	0.2892	1.1327	0.1542
Trp Ala Glu	1.3519	0.7509	0.7172	0.3733
Trp Arg Asp	1.0682	0.1412	1.9177	0.1251
Trp(Dioxidation)-Asn	0.2360	3.0452	0.2700	0.6356
Trp(Dioxidation)-Cys	NA	NA	NA	1.0000
Trp-Gln-Arg	0.0295	0.8210	0.0252	2.5967
Trp-Glu	0.3118	0.8113	NA	1.2192
Trp Glu Ile	0.1134	1.0843	0.0488	1.5118
Trp-Met(O)	0.2689	0.7937	1.6647	0.9959
Trp Phe Tyr	NA	0.5025	1.9950	NA
Trp Ser His	NA	0.7478	1.6104	1.6509
Trp Thr Tyr	1.3770	1.5473	0.7163	0.9735
Trp Trp	2.2223	0.3806	1.0172	0.3111
Tryptamine	0.0220	1.0398	0.1447	2.7935
Tulobuterol	1.4055	0.5945	NA	NA
Tyr Ala Phe Arg	0.1509	0.0986	0.0362	1.9054
Tyr-Glu-Lys	0.3145	0.2316	2.0207	0.4125
Tyr-Ile-Lys	0.6576	1.7897	0.9959	0.6755
Tyr Ile Tyr	0.1347	0.4095	0.0751	3.3330
Tyr Leu	0.6999	0.9902	0.6755	1.6314
Tyr Leu Ala Lys	1.4903	0.1194	1.4506	0.1034
Tyr-Lys-OH	0.4923	1.7374	0.8495	0.9120
Tyr-Pro	0.6499	1.8492	0.4169	1.0840
Tyr-Pro-Lys	0.1001	1.3438	0.1072	1.2666
Tyr-Ser-Lys	0.1678	3.7279	0.0538	0.0303
Tyr-Ser-OH	NA	1.0650	0.4172	1.2585
Tyr Thr Ala Glu	1.0654	0.1235	1.5062	0.2136
Tyr Thr Arg	1.1878	0.7377	1.3297	0.8050
Tyr Thr Arg Arg	0.3437	0.7672	0.0849	1.5335
Tyr-Thr-Lys	0.6915	0.2272	2.3487	0.3760
Tyr-Trp-OH	NA	0.1029	NA	1.8971
Tyr Val	0.5945	1.8034	1.2824	0.4003
Tyr-Val-Lys	1.0188	1.0206	0.9808	NA
U-51605	3.3640	0.3483	NA	0.1438
U-73122	0.7837	0.6341	0.6100	1.6078
U-83836E	1.2085	0.7685	0.7803	1.1975
UNDEC-2-ENE-8,10-DIYNOIC ACID ISOBUTYLAMIDE	0.6073	1.4767	0.6116	1.2657
Uniconazole P	1.2754	0.4799	0.8165	0.6020
Uracil	1.2080	0.4175	1.7753	0.5992
Urea	0.0005	NA	NA	1.9995
Urea, N,N^-dimethyl-	1.0279	1.1976	0.8158	0.9586
Ureidosuccinic acid	1.5693	0.0313	1.9197	0.1074
Uridine, 5-methyl-	1.0739	0.4001	0.1765	2.3495
Vaccenic acid	0.9121	0.4420	1.8417	0.8041
Val-Arg	0.3149	1.8845	0.8157	0.9849
Val-Arg-Arg	0.7674	1.2772	0.7426	1.2739
Val-Asn-OH	0.7511	0.8201	1.0576	1.2686
Val-Asp	0.4900	1.9838	1.0968	0.4294
Val Glu	0.8764	0.8559	1.4552	0.8125
Val Glu Val	0.3638	2.5013	0.6135	0.6715
Val Gly	0.4499	1.3175	1.1219	1.1107
Val-Gly	0.4415	1.2532	1.1663	1.1390
Val His Phe Glu	0.0410	0.6835	0.0616	2.5782
Val Ile Ile	0.7475	1.0393	1.1834	1.0298
Val Ile Val	0.7271	1.1284	1.0518	1.1056
Val-Leu	0.6782	1.1727	1.0907	1.0585
Val Lys Glu	0.3538	3.0953	0.0458	0.6192
Val Phe	0.5090	1.3130	1.2846	0.8934
Val Phe Pro Phe Gln	0.0765	2.4795	0.0666	1.3774
Val Pro Val	0.3725	0.4574	0.7150	2.5475
Val-Ser-Lys	0.7498	0.9433	1.1712	1.0883
Val Thr Val	0.2812	0.7256	0.6088	2.5382
Val Tyr	0.5500	1.4636	0.9839	1.0025
Val Tyr Lys Val Leu	0.1739	0.2319	0.9664	1.8032
Val Val	0.8300	0.5898	1.7509	0.8293
Val-Val	0.6419	1.1792	1.2254	0.9535
Val-Val-Arg	0.5055	1.6813	0.3643	1.3899
Val Val Gly Asp Val	0.6640	1.6888	0.2997	0.9584
Val Val Leu	0.7271	1.1284	1.0518	1.1056
Vanillic acid diethyl amide	2.3936	0.0728	0.6521	0.0406
Venlafaxine	0.8087	1.4362	0.6939	0.9915
VER-50589	1.0000	NA	NA	NA
(-)-Verbenone	1.2370	0.8067	1.3832	0.5732
Vidarabine	1.2256	0.7358	1.4579	0.5806
Viloxazine	2.8169	0.0445	0.1236	0.0743
W146	0.4157	0.8380	0.1623	2.3149
Wortmannin	1.7582	0.8903	2.6482	0.3186
Xanthine	0.0788	2.0491	0.1962	0.2344
Xanthone	0.8516	0.3017	1.5249	0.9672
Xanthopterin	NA	0.0697	NA	1.4651
Xanthurenic acid	1.4121	0.6949	1.4321	0.6016
Xylometazoline	0.9231	1.1879	0.5976	1.2449
Y-27632	0.9763	0.8250	1.4622	0.9006
YC-1	1.3039	0.6393	1.6458	0.3055
YM-53601	1.1548	NA	0.7958	1.0920
Zaprinast	1.4510	0.2586	2.0404	0.1017
Zidovudine	0.6505	NA	2.2103	0.2018

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

Factors:

F1	Allergic infant:Allergic 8 yrs
F2	Allergic infant:Allergic infant
F3	Allergic infant:Tolerant 8 yrs
F4	Allergic infant:Tolerant infant