Data for (Study ST002977)

(Analysis AN004887)

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-AMINO-DECANOIC ACID	1.8150	0.5581	NA	NA
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID	0.8525	1.5122	NA	NA
10-NITROOLEIC ACID	0.3117	2.0261	NA	NA
(10S,13S)-10-ISOPROPYL-9-METHYL-13-METHYLOL-3,9,12-TRIAZATRICYCLO[6.6.1.04,15]PENTADECA-1,4(15),5,7-TETRAEN-11-ONE	0.7858	1.5880	NA	NA
1-(11Z-EICOSENOYL)-2-(9Z,12Z-HEPTADECADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE	0.3269	2.0346	NA	NA
1-(1,3,11-TRIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)ETHANONE	0.9147	1.4597	NA	NA
1-(1,3-BENZODIOXOL-4-YL)-2-(METHYLAMINO)PROPAN-1-ONE	1.6487	0.7193	NA	NA
1-(1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)BUTAN-1-ONE	1.0287	1.3461	NA	NA
1-(1-ADAMANTYL)-3-(1-PROPYL-4-PIPERIDYL)UREA	0.3338	1.8865	NA	NA
[1,1^-BIPHENYL]-2,2^-DIOL	0.7649	1.6096	NA	NA
1,1-DIMETHYLPIPERIDINIUM	1.1335	1.2352	NA	NA
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE	2.0897	0.2850	NA	NA
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID	1.4719	0.8885	NA	NA
1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACID	0.5724	1.7783	NA	NA
1-(1H-INDOL-4-YLOXY)-3-[(PROPAN-2-YL)AMINO]PROPAN-2-OL	1.6614	0.7080	NA	NA
1-(1-HYDROXY-1-METHYL-ETHYL)-3A-METHYL-6,10-DIMETHYLENE-2,3,4,5,7,8,9,11,12,12A-DECAHYDRO-1H-CYCLOPENTACYCLOUNDECENE-5,9-DIOL	2.1234	0.2497	NA	NA
11-HYDROXY-UNDECANOIC ACID	1.3861	0.9753	NA	NA
1-(1-NAPHTHYL)-3-(2-PYRIDYL)UREA	0.0984	2.2230	NA	NA
12(13)-EPOME	1.4515	0.9225	NA	NA
1-[2-(1H-IMIDAZOL-5-YL)ETHYL]-3-PHENETHYL-THIOUREA	0.3558	2.0190	NA	NA
1-[2-[2-[2-[2-[2-(2-BUTOXY-1-METHYL-ETHOXY)-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]PROPAN-2-OL	0.5925	1.0878	NA	NA
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL	0.1445	2.2255	NA	NA
1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID	0.7505	1.6171	NA	NA
1,2,3,4-TETRAHYDROQUINOLINE-6-CARBOXYLIC ACID	0.4953	1.8784	NA	NA
1-(2,3-DIMETHYLPHENYL)-2-(ETHYLAMINO)PROPAN-1-ONE	1.1501	1.2154	NA	NA
1-[(2-{4-[BROMO(DIFLUORO)METHOXY]PHENYL}-2-METHYLPROPOXY)METHYL]-3-PHENOXYBENZENE	1.6199	0.7550	NA	NA
1-{[2-(4-ETHOXYPHENYL)-2-METHYLPROPOXY]METHYL}-3-PHENOXYBENZENE	2.1715	0.2034	NA	NA
[1-[2-(4-METHOXYPHENYL)ETHYL]-4-PIPERIDYL]AMINE	2.3019	0.0496	NA	NA
1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOL	1.8620	0.5065	NA	NA
1-(2,5-DIMETHOXYPHENYL)-3-PROPYL-THIOUREA	1.7167	0.6567	NA	NA
1-(2,6-DICHLORO-4-PYRIDINYL)-3-[(1,3-DIMETHYL-4-PROPAN-2-YL-6-PYRAZOLO[3,4-B]PYRIDINYL)AMINO]UREA	1.2999	1.0675	NA	NA
1-(2,6-DIMETHYLPHENYL)-2H-TETRAZOLE-5-THIONE	0.9817	1.3921	NA	NA
1-(2-BROMOPHENYL)-3,5-DIMETHYL-PYRAZOLE	0.7543	1.6184	NA	NA
1-(2-CHLOROACETYL)NIPECOTAMIDE	1.4487	0.8332	NA	NA
1-(2-CHLOROBENZYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID	0.2963	2.0769	NA	NA
1,2-DI-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	0.8874	1.4862	NA	NA
1,2-DI-(9Z,12Z-HEPTADECADIENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	0.6539	1.7181	NA	NA
1,2-DI-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE	1.3873	0.9806	NA	NA
1,2-DIHEPTADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	1.1682	1.2058	NA	NA
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	1.1219	1.2526	NA	NA
1,2-DIPENTADECANOYL-SN-GLYCERO-3-PHOSPHO-(1^-SN-GLYCEROL)	1.3563	1.0184	NA	NA
1-[2-(ETHOXYMETHYL)-4-IMINO-1H,4H,5H-IMIDAZO[4,5-C]QUINOLIN-1-YL]-2-METHYLPROPAN-2-OL	1.0489	1.3185	NA	NA
1-(2-ETHYL-2-METHYL-TETRAHYDROPYRAN-4-YL)HEXAN-1-ONE	0.3592	1.9213	NA	NA
1-(2-ETHYLBUTYL)-N-{2-[(2-METHYLPROPANOYL)SULFANYL]PHENYL}CYCLOHEXANE-1-CARBOXAMIDE	2.1693	0.2017	NA	NA
[1-(2H-1,3-BENZODIOXOL-5-YL)PROPAN-2-YL](ETHYL)AMINE	0.5225	1.8494	NA	NA
1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OL	1.7749	0.5796	NA	NA
1-(2-HYDROXYETHYL)-3-(2-METHOXYPHENYL)UREA	0.9533	1.4148	NA	NA
1-(2-HYDROXYETHYL)-3-METHYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE	1.6357	0.7390	NA	NA
12-HYDROXYJASMONIC ACID	1.5343	0.8337	NA	NA
12-HYDROXYSENECIONAN-11,16-DIONE 4-OXIDE	1.8482	0.5186	NA	NA
1-(2-ISOPROPOXYPHENYL)PIPERAZINE	2.1521	0.2090	NA	NA
12-KETODEOXYCHOLIC ACID	2.2886	0.0863	NA	NA
1-(2-METHYL-3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE	1.8088	0.5598	NA	NA
1-(2-NAPHTHYL)-2-PYRROLIDINO-PENTAN-1-ONE	0.8454	1.5284	NA	NA
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID	0.9545	1.4124	NA	NA
(12Z,15Z)-9,10,11-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID	1.3379	1.0301	NA	NA
13,14-DIHYDRO-15-KETO-PGD2	0.7162	1.6100	NA	NA
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN	0.0492	2.3244	NA	NA
1-(3,4-DICHLOROPHENYL)-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA	0.3557	2.0191	NA	NA
1-(3,4-DIHYDROXY-5-METHOXY-PHENYL)-7-(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE	1.8524	0.5201	NA	NA
1-(3,4-DIMETHOXYPHENYL)-2-(ETHYLAMINO)PENTAN-1-ONE	1.3046	1.0532	NA	NA
1-(3,4-DIMETHOXYPHENYL)-2-(METHYLAMINO)PROPAN-1-ONE	0.5801	1.7929	NA	NA
(1,3,5-TRIMETHYLPYRAZOL-4-YL)METHANOL	1.1615	1.2065	NA	NA
1,3,7,8-TETRAMETHYLXANTHINE	0.6579	1.0203	NA	NA
1-(3,7-DIHYDROXYPHENOXAZIN-10-YL)ETHANONE	1.5505	0.8047	NA	NA
1-[3-(ACETYLTHIO)PROPANOYL]-6-METHYL-PIPECOLINIC ACID	1.4829	0.8905	NA	NA
1-(3-AMINOPROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE	1.4734	0.9012	NA	NA
1-(3-BROMOPROPYL)PYRROLIDINE	1.5018	0.8727	NA	NA
1-(3-CHLOROPHENYL)-3-PHENETHYL-UREA	1.4875	0.8754	NA	NA
1-(3-CHLOROPHENYL)PIPERAZINE	1.4858	0.8878	NA	NA
1,3-DIHYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE	1.3280	1.0457	NA	NA
1-(3-ETHYLPYRAZIN-2-YL)ETHAN-1-ONE	1.4834	0.8792	NA	NA
1-(3-MERCAPTOPROPANOYL)-6-METHYL-PIPECOLINIC ACID	0.5662	0.5962	NA	NA
1-(3-METHYLPYRAZIN-2-YL)ETHAN-1-ONE	1.0308	1.3405	NA	NA
13Z-DOCOSENAMIDE	0.8237	1.5377	NA	NA
(13Z)-ICOS-13-ENOIC ACID	1.4255	0.9486	NA	NA
(13Z)-OCTADEC-13-ENOIC ACID	2.3488	0.0261	NA	NA
1-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-3-(NAPHTHALEN-1-YLOXY)PROPAN-2-OL	1.3164	1.0541	NA	NA
1-[4-(4-AMINO-2-METHYL-PHENYL)PIPERAZINO]ETHANONE	1.0246	1.3461	NA	NA
1,4,7-TRIAZONANE	1.5753	0.7414	NA	NA
1,4A,7-TRIMETHYL-7-VINYL-3,4,6,8,8A,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID	0.8367	1.5278	NA	NA
1-(4-ACETAMIDOPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID	1.7230	0.6494	NA	NA
1-(4-AMINOPHENYL)ETHANONE	1.2066	1.1564	NA	NA
1-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YL)ACETONE	2.1103	0.2452	NA	NA
1-(4-BROMOPHENYL)PIPERAZINE	0.7844	0.8601	NA	NA
1,4-DIHYDROXY-2,2-DIMETHYL-PIPERAZINE	1.2144	1.1557	NA	NA
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL	1.4463	0.9216	NA	NA
1-(4-ETHYLPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID	1.5144	0.8600	NA	NA
1-(4-FLUOROPHENYL)-1-[3-(METHYLAMINO)PROPYL]-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE	1.8086	0.5662	NA	NA
14-HYDROXY-5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID	1.5147	0.8586	NA	NA
1-(4-HYDROXYPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID	1.7572	0.6100	NA	NA
1-(4-IODOPHENYL)PIPERAZINE	1.1453	1.1149	NA	NA
1-(4-METHOXYPHENYL)PIPERAZINE	1.5642	0.7831	NA	NA
1-(4-NITROPHENYL)AZEPANE	2.1788	0.1959	NA	NA
1-(4-PIPERIDYL)ETHANOL	0.5904	1.7741	NA	NA
1-(4-PYRIDYL)PIPERAZINE	1.3981	0.9742	NA	NA
(14Z,17Z,20Z,23Z,26Z,29Z)-DOTRIACONTA-14,17,20,23,26,29-HEXAEN-1-OL	1.7128	0.6612	NA	NA
(1,5-DIMETHYLPYRAZOL-3-YL)METHYLAMINE	1.5151	0.8571	NA	NA
15-KETO-PGE1	0.8186	1.5563	NA	NA
[1-(5-METHYLHEXYL)INDOL-3-YL]-(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE	1.5808	0.6000	NA	NA
1-(5-METHYLPYRIDIN-2-YL)ETHAN-1-ONE	1.0867	1.2806	NA	NA
16-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5^-DIHYDROXY-3^,7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,6^-TETRAHYDROPYRAN]-2^-ONE	1.4928	0.8768	NA	NA
16A-HYDROXYDEHYDROISOANDROSTERONE	1.4848	0.8027	NA	NA
17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL	1.9654	0.4093	NA	NA
17ALPHA-HYDROXYPREGNENOLONE	1.2593	1.1137	NA	NA
1,7-BIS(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE	1.4712	0.9022	NA	NA
1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE	1.4386	0.9305	NA	NA
1,7-DIMETHYLURIC ACID	1.2672	1.1076	NA	NA
1,7-DIOXACYCLOHEPTADECAN-8-ONE	1.1538	1.2187	NA	NA
[1-(7H-PURIN-6-YL)-4-PIPERIDYL]AMINE	1.0576	1.2745	NA	NA
1-[(7-ISOAMYL-2,6-DIKETO-1,3-DIMETHYL-PURIN-8-YL)METHYL]ISONIPECOTAMIDE	2.0903	0.2805	NA	NA
1-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE	1.0459	1.3234	NA	NA
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	1.0305	1.3441	NA	NA
1,9S,11R,15S-TETRAHYDROXY-13E-PROSTAENE	1.3223	1.0524	NA	NA
1-(9Z,12Z,15Z-OCTADECATRIENOYL)-2-HEXADECANOYL-3-O-ALPHA-D-GLUCURONOSYL-SN-GLYCEROL	1.8884	0.4863	NA	NA
1-(9Z,12Z-HEPTADECADIENOYL)-2-(11Z,14Z-EICOSADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE	0.1503	2.2189	NA	NA
1-(9Z-HEPTADECENOYL)-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHO-(1^-SN-GLYCEROL)	1.3413	1.0325	NA	NA
1-(9Z-HEPTADECENOYL)-2-(9Z-OCTADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE	0.6705	1.7035	NA	NA
1-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE	0.4514	1.9231	NA	NA
1-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE	0.7825	1.5923	NA	NA
1-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE	1.6029	0.7721	NA	NA
1A,1B-DIHOMO-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOIC ACID	1.6287	0.7420	NA	NA
1-ACETYL-10A,12A-DIMETHYL-4,4A,4B,5,6,10B,11,12-OCTAHYDRO-1H-NAPHTH[2,1-F]ISOCHROMENE-3,8-QUINONE	0.9797	1.3769	NA	NA
1-ACETYL-D-PROLINE	1.4389	0.9197	NA	NA
1-ACETYLISONIPECOTIC ACID	2.0611	0.3062	NA	NA
1-(ALPHA-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE)-BETA-D-GLUCOPYRANURONIC ACID	0.9022	1.4725	NA	NA
1-AMINO-2-PHENYL-CYCLOPROPANECARBOXYLIC ACID	0.9318	1.4347	NA	NA
1-AMINO-3-(P-TOLYL)THIOUREA	0.7325	1.6341	NA	NA
(1-AMINOCYCLOBUTYL)METHYLAMINE	1.1344	1.2192	NA	NA
1-AMMONIOCYCLOBUTANECARBOXYLATE	1.9985	0.3436	NA	NA
1-AZANIUMYLCYCLOHEXANE-1-CARBOXYLATE	1.0298	1.2336	NA	NA
1-BENZHYDRYL-3,3-DIFLUORO-AZETIDINE	1.2161	1.1574	NA	NA
1-BENZYL-4-(3-ETHOXY-4-METHOXY-BENZYL)PIPERAZINE	1.7574	0.4807	NA	NA
1-BENZYL-4-PHENYL-PIPERIDIN-4-OL	1.0706	1.3032	NA	NA
1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDE	0.4525	0.2732	NA	NA
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL	1.0997	1.2082	NA	NA
1-BUTYL-N-(2,6-DIMETHYLPHENYL)PIPERIDINE-2-CARBOXAMIDE	0.6911	1.5842	NA	NA
1-CHLOROSULFONYLNIPECOTIC ACID ETHYL ESTER	1.2174	1.0894	NA	NA
1-(CYANOMETHYL)CYCLOHEXANECARBONITRILE	1.1101	0.5981	NA	NA
(1-CYCLOBUTYL-4-PIPERIDYL)AMINE	1.3039	1.0709	NA	NA
(1-CYCLOHEPTYL-4-PIPERIDYL)AMINE	0.0276	2.3473	NA	NA
1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA	0.5150	1.8404	NA	NA
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA	0.4036	1.9701	NA	NA
1-(CYCLOHEXYLMETHYL)PROLINE	1.0668	1.0102	NA	NA
1-CYCLOPROPYL-6-FLUORO-BENZOTRIAZOLE	0.4342	1.9404	NA	NA
1-DIBUTYLPHOSPHORYLBUTANE	0.8007	0.9695	NA	NA
1-(DIMETHYLAMINO)-3-(1-NAPHTHOXY)PROPAN-2-OL	0.3343	2.0177	NA	NA
1-(DIMETHYLPHOSPHORYL)DECANE	0.7994	0.9714	NA	NA
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE	0.5213	1.8535	NA	NA
1-[(E)-CINNAMYL]PIPERAZINE	0.0271	2.3468	NA	NA
1-EICOSANOYL-2-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE	1.9113	0.4613	NA	NA
1-EICOSYL-GLYCERO-3-PHOSPHOCHOLINE	1.0477	1.3240	NA	NA
1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUM	2.2886	0.0855	NA	NA
(1-ETHYL-3-PIPERIDYL)AMINE	0.2240	0.7617	NA	NA
(1-ETHYL-4-PIPERIDYL)AMINE	0.2478	0.5931	NA	NA
1H-BENZIMIDAZOL-2-YLMETHYL(PHENYL)AMINE	0.9696	1.4051	NA	NA
1-HENEICOSANOYL-2-(9Z-TETRADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE	1.8833	0.4895	NA	NA
1-HEXADECANOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	1.3561	1.0188	NA	NA
1-HEXADECANOYL-2-(9Z-HEPTADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE	0.5535	1.8206	NA	NA
1-HEXADECANOYL-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE	0.7257	1.6478	NA	NA
1-HEXADECANOYL-RAC-GLYCEROL	1.6120	0.7603	NA	NA
1H-INDOL-2-AMINE	1.3918	0.9791	NA	NA
1H-INDOL-2-OL	0.7111	1.6277	NA	NA
1-ISOBUTYL-5-METHYL-PYRIMIDINE-2,4-QUINONE	2.2194	0.1516	NA	NA
1-MESYLNIPECOTOHYDRAZIDE	0.4035	1.2108	NA	NA
1-METHOXY-3-METHYL-9H-CARBAZOLE	1.2076	1.1633	NA	NA
1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID	1.1041	1.2703	NA	NA
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID	1.4105	0.9642	NA	NA
1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONE	0.7395	1.6341	NA	NA
(1-METHYL-2-PIPERIDINO-ETHYL)AMINE	0.8768	1.3112	NA	NA
1-METHYL-3-(2-METHYLPROPYL)-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE	1.0175	1.3574	NA	NA
1-METHYL-3-[(2R)-1-METHYL-2-PYRROLIDINYL]PYRIDIN-1-IUM	0.9945	1.3661	NA	NA
1-METHYL-3-NICOTINOYL-2-PIPERIDONE	1.6028	0.7712	NA	NA
(1-METHYL-3-PIPERIDYL)AMINE	0.6140	1.7587	NA	NA
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE	0.8979	1.4758	NA	NA
1-METHYL-4-[2-(4-PIPERIDYL)ETHYL]PIPERAZINE	0.7678	1.5906	NA	NA
1-METHYLBENZOTRIAZOLE	0.8532	1.4899	NA	NA
1-METHYLHISTAMINE	0.4895	1.8833	NA	NA
1-METHYLINDAZOLE-4-CARBALDEHYDE	0.9931	1.3796	NA	NA
1-METHYLINDOLE-3-CARBOXAMIDE	0.4243	1.9447	NA	NA
1-METHYLISONIPECOTIC ACID	2.2796	0.0947	NA	NA
1-METHYL NICOTINAMIDE	1.8705	0.4970	NA	NA
1-METHYLNIPECOTIC ACID	2.1585	0.2163	NA	NA
1-METHYLPYRROLE-2-CARBOXYLIC ACID METHYL ESTER	1.5152	0.7740	NA	NA
(1-METHYLPYRROLIDIN-3-YL)-(3-PYRIDYL)METHANONE	0.4372	1.9369	NA	NA
1-METHYLXANTHINE	1.0175	1.3574	NA	NA
1-OCTADECANOYL-2-(9Z,12Z-HEPTADECADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE	0.9173	1.4565	NA	NA
1-OCTADECANOYL-RAC-GLYCEROL	1.8090	0.5583	NA	NA
1-OCTADECYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOCHOLINE	1.4974	0.8770	NA	NA
1-OXAZOLO[4,5-B]PYRIDIN-2-YLOCTADEC-9-YN-1-ONE	2.3316	0.0434	NA	NA
1-PENTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE	1.4499	0.9189	NA	NA
1-PHENYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE	0.5343	1.8392	NA	NA
(1-PHENYLETHYL)HYDRAZINE	1.1583	1.2152	NA	NA
1-PIPERIDIN-4-YLPIPERIDIN-3-OL	1.3810	0.9456	NA	NA
1-PIPERIDINO-3-(1,2,3,4-TETRAHYDROCARBAZOL-9-YL)PROPAN-2-OL	0.8759	1.4967	NA	NA
1-PIPERIDINOPROPAN-2-OL	1.3934	0.8804	NA	NA
(1-PROPYL-3-PIPERIDYL)AMINE	1.1723	0.9688	NA	NA
1-(P-TOLYL)BUTAN-1-ONE	0.6176	1.7534	NA	NA
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID	1.0186	1.3563	NA	NA
1-PYRIDIN-2-YLPIPERIDIN-4-AMINE	1.1735	1.2008	NA	NA
1-PYRIDIN-4-YLPIPERIDIN-4-AMINE	1.1837	1.1912	NA	NA
(1R,10S,13S)-9-OXA-4,13-DIAZATETRACYCLO[11.2.1.0^{1,10}.0^{3,8}]HEXADECA-3(8),4,6-TRIENE	0.7780	1.5961	NA	NA
(1R)-1-[(2S,4AR,4BS,6S,8R,8AS)-6-HYDROXY-2,4B,8-TRIMETHYL-8-METHYLOL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-2-YL]ETHANE-1,2-DIOL	0.8532	1.5192	NA	NA
(1R,15R,17S,18S)-17-ETHYL-7-METHOXY-3,13-DIAZAPENTACYCLO[13.3.1.02,10.04,9.013,18]NONADECA-2(10),4(9),5,7-TETRAENE	1.2426	1.1293	NA	NA
(1R,1^R,5R,5^R,9R)-6^,6^,10,10-TETRAMETHYLSPIRO[6-OXATRICYCLO[7.1.1.02,7]UNDEC-2(7)-ENE-5,2^-NORPINANE]-3^-ONE	2.0268	0.3479	NA	NA
(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-CYANO-8,16-DIHYDROXY-18-KETO-9,11,13,15-TETRAMETHYL-1-OXACYCLOOCTADECA-4,6-DIEN-2-YL]CYCLOPENTANECARBOXYLIC ACID	1.4247	0.9490	NA	NA
(1R,2R,3S,5R)-3-BENZOYLOXY-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID	1.7984	0.5389	NA	NA
(1R,2R,4AS,6AS,6BR,10R,11S,12R,12AR)-1,10,11,12-TETRAHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID	1.6830	0.6917	NA	NA
(1R,2R,9R,17S)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADECAN-6-ONE	0.5971	1.7764	NA	NA
(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL ESTER	0.3708	1.9875	NA	NA
(1R,2S,4S,5^S,6S,7S,8R,9S,12S,13S,16S,18S)-5^,7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-PIPERIDINE]-16-OL	2.2676	0.1054	NA	NA
(1R,3AR,5AR,5BR,8R,9R,11AR,13AR)-9-ACETOXY-1-ISOPROPENYL-3A,5A,5B,8,11A-PENTAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-8-CARBOXYLIC ACID	1.7922	0.5807	NA	NA
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL	1.3303	1.0421	NA	NA
(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-1-ACETYL-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID	1.7007	0.6741	NA	NA
(1R,3R,3AS,4S,6Z,7R,9AR,10AR)-1-(HYDROXYMETHYL)-4,9A-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,3A,4,5,7,8,9,9A,10,10A-DODECAHYDRODICYCLOPENTA[A,D]CYCLOOCTENE-3,4-DIOL	1.0189	1.3547	NA	NA
(1R,3^S,4S,6R,7R,11Z)-7-HYDROXY-3^,6,7,14-TETRAMETHYL-3H,8H,17H-SPIRO[2,9-DIOXA-14-AZABICYCLO[9.5.1]HEPTADEC-11-ENE-4,2^-OXIRANE]-3,8,17-TRIONE	1.2065	1.1680	NA	NA
(1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE	1.3570	1.0170	NA	NA
(1R,3S,5S,7R)-5-ISOPROPENYL-2,8-DIMETHYLENE-CYCLODECANE-1,3,7-TRIOL	1.3754	0.9932	NA	NA
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL	0.6871	1.6847	NA	NA
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,5R)-5-HYDROXY-6-METHYLHEPTAN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL	0.8258	1.5363	NA	NA
(1R,4AR,4BS,6AS,9R,10R,10AS)-1-(CARBOXYMETHYL)-2-(1-CARBOXY-1-METHYL-ETHYL)-10-HYDROXY-1,4A,4B,9,10-PENTAMETHYL-3,4,5,6,7,8,9,10A,12,12A-DECAHYDRO-2H-CHRYSENE-6A-CARBOXYLIC ACID	1.5532	0.8215	NA	NA
(1R,4AR,6AR,7S)-1-HYDROXY-2-KETO-7,8-DIMETHYL-1-METHYLOL-4,4A,6A,7-TETRAHYDROPENTALENO[1,6A-C]PYRAN-5-CARBOXYLIC ACID	0.7791	1.5836	NA	NA
(1R,4AR,7S)-1,4A,7-TRIMETHYL-7-VINYL-3,4,4B,5,6,8,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID	1.9730	0.3981	NA	NA
(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID	1.5015	0.8733	NA	NA
(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID	1.9802	0.3931	NA	NA
(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACID	1.1585	1.1963	NA	NA
(1R,4Z,7R)-4-ETHYLIDENE-7-HYDROXY-7-METHYL-6-METHYLENE-2,9-DIOXA-14-AZATRICYCLO[9.5.1.014,17]HEPTADEC-11-ENE-3,8-QUINONE	1.1781	1.1663	NA	NA
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE	1.3624	1.0045	NA	NA
(1R,5R,9R,13R)-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.04,13.08,13]HEXADECAN-10-ONE	1.6207	0.7543	NA	NA
[(1R,5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOL	1.9013	0.4721	NA	NA
(1R,5S)-1-(1-HYDROXY-2-METHYL-PROPYL)-4-METHYL-6-OXA-2-AZABICYCLO[3.2.0]HEPTANE-3,7-QUINONE	1.1343	1.1263	NA	NA
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE	0.6635	1.7071	NA	NA
(1R,6S)-4,4,7,7-TETRAMETHYL-3-OXABICYCLO[4.1.0]HEPTAN-2-ONE	1.6027	0.7523	NA	NA
(1S)-1,5-ANHYDRO-2-O-(ALPHA-L-RHAMNOPYRANOSYL)-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL]-D-GLUCITOL	0.1943	2.1803	NA	NA
(1S,2R,10R,13R,14S,18S)-9-HYDROXY-2,18-DIMETHYL-6,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4(8),5-DIEN-17-ONE	1.0079	1.3665	NA	NA
(1S,2R,4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID METHYL ESTER	1.5611	0.8135	NA	NA
(1S,2R)-5-METHOXY-1-METHYL-N-PROPYL-1,2,3,4-TETRAHYDRONAPHTHALEN-2-AMINE	0.4336	1.9388	NA	NA
(1S,2R,8R,8AR)-OCTAHYDROINDOLIZINE-1,2,8-TRIOL	1.2391	1.1346	NA	NA
(1S,2R,9S,10R,13R,14S,17S,18S)-2,17,18-TRIMETHYL-6,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4(8),5-DIENE-9,17-DIOL	1.5628	0.8115	NA	NA
(1S,2R,9S,10S,12S)-12-HYDROXY-7,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADECAN-6-ONE	1.0641	1.1640	NA	NA
(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-TRIMETHYL-6-OXA-5,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4,7-DIENE-16,17-DIOL	1.2198	1.1548	NA	NA
[(1S,2S,4R,5R)-9-METHYL-3-OXA-9-AZATRICYCLO[3.3.1.02,4]NONAN-7-YL] (2S)-2,3-BIS(OXIDANYL)-2-PHENYL-PROPANOATE	1.1116	1.2592	NA	NA
(1S,2S,4R,8S,9S,12S,13R)-8-ACETYL-6,9,13-TRIMETHYL-5-OXA-7-AZAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-6,14,17-TRIENE-11,16-QUINONE	2.2602	0.1140	NA	NA
(1S,2S,5R,6S)-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID	1.8703	0.5025	NA	NA
[(1S,2S,5S,7S,10R,11S,15S)-2,15-DIMETHYL-14-OXOTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADECAN-5-YL]OXIDANESULFONIC ACID	0.8073	1.5665	NA	NA
(1S,2S,8AR)-1-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL	2.2704	0.1044	NA	NA
(1S,2S,9R,10R)-3,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADEC-7-ENE	1.9925	0.3818	NA	NA
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID	1.5968	0.7388	NA	NA
(1S,3R,4R,5R)-3,4-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID	2.3436	0.0313	NA	NA
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID	0.0151	2.3589	NA	NA
(1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-TRIMETHYL-3-OXIDANYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE	0.2395	2.1284	NA	NA
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-TRIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	0.7165	1.6583	NA	NA
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL	1.1774	1.1975	NA	NA
(1S,5R,13R,17S)-17-HYDROXY-10-METHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]OCTADECA-7(18),8,10-TRIEN-14-ONE	2.1659	0.2087	NA	NA
[(1S,5R)-9-METHYL-9-AZABICYCLO[3.3.1]NONAN-3-YL]AMINE	1.1827	1.1773	NA	NA
(1S,5S)-6,8,9-TRIMETHYL-4-[(E)-PROP-1-ENYL]-3-OXABICYCLO[3.3.1]NON-6-ENE	1.5005	0.8563	NA	NA
(1S,6S,8R)-11,11-DIMETHYL-5-OXA-3LAMBDA6-THIA-4-AZATETRACYCLO[6.2.1.01,6.04,6]UNDECANE 3,3-DIOXIDE	1.1827	1.1773	NA	NA
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL	1.4410	0.8402	NA	NA
(1S,8R,10R,15S,22S,29R)-9,30-DIOXA-11,25-DIAZAPENTACYCLO[20.6.2.28,11.010,15.025,29]DOTRIACONTANE	1.8950	0.4793	NA	NA
(1S,8S,13R)-2-OXA-9-AZATETRACYCLO[6.5.1.01,5.09,13]TETRADECA-4,6-DIEN-3-ONE	1.4265	0.9456	NA	NA
1-(TERT-BUTYLAMINO)-3-[(2-METHYL-1H-INDOL-4-YL)OXY]PROPAN-2-YL BENZOATE	0.2722	2.1024	NA	NA
1-(TERT-BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL	0.9895	1.3646	NA	NA
1-TETRADECANOYL-2-HEPTADECANOYL-GLYCERO-3-PHOSPHOETHANOLAMINE	1.7790	0.5953	NA	NA
(1-TETRAHYDROFURAN-3-YL-4-PIPERIDYL)AMINE	0.6707	1.7020	NA	NA
(1-TETRAHYDROPYRAN-4-YL-4-PIPERIDYL)AMINE	1.4490	0.9018	NA	NA
1-TRIDECANOYL-2-(9Z-HEPTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE	0.6511	1.7229	NA	NA
1-TRIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE	2.0242	0.3499	NA	NA
(20S)-20-HYDROXYPREGN-4-EN-3-ONE	1.0749	1.2996	NA	NA
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID	1.6765	0.6984	NA	NA
2-[1-[[2-(METHYLAMINO)PYRIMIDIN-5-YL]METHYL]-3-PIPERIDYL]-6-(2-THIENYL)-1H-PYRIMIDIN-4-ONE	1.3968	0.9703	NA	NA
2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ETHANOL	1.1960	1.1783	NA	NA
2-(1,3-BENZOXAZOL-2-YLTHIO)ACETIC ACID	1.4451	0.9289	NA	NA
2-[1-[(3-OXO-2-AZASPIRO[4.5]DECAN-2-YL)METHYL]CYCLOHEXYL]ACETIC ACID	0.3711	2.0024	NA	NA
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID	0.8036	1.5713	NA	NA
2-[1-(AMINOMETHYL)CYCLOPENTYL]ACETIC ACID	1.6400	0.7204	NA	NA
2-[(1E)-(HYDROXYIMINO)METHYL]-1-METHYLPYRIDIN-1-IUM	1.2928	1.0561	NA	NA
2-(1H-BENZIMIDAZOL-2-YLTHIO)ETHYL-DIETHYL-AMINE	0.8585	0.9670	NA	NA
2-(1-HYDROXY-1-METHYL-ETHYL)-5-(3-HYDROXY-4,4,10,13,14-PENTAMETHYL-2,3,5,6,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)TETRAHYDROPYRAN-3-OL	1.7519	0.6230	NA	NA
2-[(1-HYDROXYETHYLIDENE)AMINO]OCTANOIC ACID	1.8838	0.4912	NA	NA
2-(1-ISOPROPYLINDOL-3-YL)ETHYLAMINE	1.4471	0.9278	NA	NA
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID	1.2036	1.1542	NA	NA
2-[(1-OXO-2-PHENOXYETHYL)AMINO]-3-PHENYLPROPANOIC ACID	1.7315	0.6431	NA	NA
2-[2-[13-ACETAMIDO-10,12-DIHYDROXY-3-METHYL-1-(2-METHYLHEXANOYL)TETRADECOXY]-2-KETO-ETHYL]SUCCINIC ACID	0.0436	2.3311	NA	NA
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL	1.3760	0.9723	NA	NA
2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL	0.7636	1.4785	NA	NA
2-[2-[2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL	0.7604	1.4812	NA	NA
2-[2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL	0.7172	1.5894	NA	NA
2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL	0.7604	1.4812	NA	NA
2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOL	1.0823	1.2736	NA	NA
2-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ACETALDEHYDE	0.1769	2.1303	NA	NA
2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACID	2.1147	0.2598	NA	NA
2-[[2-(2-HYDROXY-3-KETO-2-PENT-2-ENYL-CYCLOPENTYL)ACETYL]AMINO]-3-METHYL-VALERIC ACID	1.1130	1.2610	NA	NA
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHAN-1-OL	1.0726	1.1960	NA	NA
2,2,2-TRIFLUORO-N-(2-METHYL-5-NITRO-PHENYL)ACETAMIDE	0.5295	1.8382	NA	NA
(2-{[2,3-BIS(TETRADECANOYLOXY)PROPYL PHOSPHONO]OXY}ETHYL)TRIMETHYLAZANIUM	1.8151	0.5593	NA	NA
2-[2-[4-(11-KETOBENZO[B][1,4]BENZOTHIAZEPIN-6-YL)PIPERAZINO]ETHOXY]ETHANOL	0.8129	1.5621	NA	NA
2,2,4,7-TETRAMETHYL-1H-QUINOLINE	0.7659	1.6072	NA	NA
2-(2,4-DICHLORO-3-METHYL-PHENOXY)-N-PHENYL-PROPIONAMIDE	1.6379	0.7304	NA	NA
2-[(2,4-DIMETHYLTHIOPHEN-3-YL)(1-METHOXYPROPAN-2-YL)AMINO]-2-OXOETHANESULFONIC ACID	1.5760	0.7943	NA	NA
2-(2,4-DINITROANILINO)-4-(METHYLTHIO)BUTYRIC ACID	1.2781	1.0349	NA	NA
2-[2-(4-HYDROXYPHENYL)ACETAMIDO]ACETIC ACID	0.2597	0.3629	NA	NA
2-[2,6-DIHYDROXY-4-METHYL-3-(1-METHYLOLVINYL)-4-VINYL-CYCLOHEXYL]ACRYLIC ACID METHYL ESTER	0.0755	2.2977	NA	NA
2-(2,6-DIMETHYLPHENOXY)-N-O-CUMENYL-ACETAMIDE	1.4520	0.8823	NA	NA
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID	0.8200	1.5549	NA	NA
2-(2-AMINO-4-NITRO-ANILINO)ETHANOL	2.3264	0.0483	NA	NA
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE	1.9288	0.4459	NA	NA
[2-(2-AMINOBENZYL)PHENYL]AMINE	1.2764	0.9711	NA	NA
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE	1.5285	0.6282	NA	NA
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE	1.7157	0.4274	NA	NA
2-[2-[BIS(2-HYDROXYETHYL)AMINO]-N-(2-HYDROXYETHYL)ANILINO]ETHANOL	1.1005	1.2647	NA	NA
2,2-BIS(HYDROXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE	1.6937	0.6809	NA	NA
2-(2-CHLOROPHENYL)-2-(2-KETO-4,6,7,7A-TETRAHYDROTHIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER	1.1854	1.1854	NA	NA
2-(2-CHLOROPHENYL)-2-(6,7-DIHYDRO-4H-THIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER	1.5534	0.8216	NA	NA
2-(2-CHLOROPHENYL)-2-(METHYLAMINO)CYCLOHEXAN-1-ONE	0.1823	2.0769	NA	NA
2,2-DIMETHYLPIPERAZINE	1.2178	0.5821	NA	NA
2-{[(2E)-2-(CYANOMETHYLIDENE)-3-HYDROXY-4,5-DIMETHOXYCYCLOHEXYL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE	1.6405	0.7344	NA	NA
2-[(2E,5E)-3,7-DIMETHYLOCTA-2,5-DIENYL]-6-HYDROXY-5-METHYL-3-PROPYL-1H-PYRIDIN-4-ONE	2.1801	0.1918	NA	NA
2-[(2E,5E,7E,9R,10R,11E)-10-HYDROXY-3,7,9,11-TETRAMETHYLTRIDECA-2,5,7,11-TETRAEN-1-YL]-5,6-DIMETHOXY-3-METHYLPYRIDIN-4-OL	0.9343	1.1191	NA	NA
2-[(2-ETHYL-6-METHYLPHENYL)(1-METHOXYPROPAN-2-YL)AMINO]-2-OXOETHANESULFONIC ACID	1.1716	1.1948	NA	NA
[2-(2H-TETRAZOL-5-YL)PHENYL]AMINE	1.6532	0.7113	NA	NA
2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL	0.2995	2.0754	NA	NA
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID	1.9544	0.4169	NA	NA
2-[2-HYDROXYETHYL-(1-METHYLPYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO]ETHANOL	1.1820	1.1525	NA	NA
2-(2-ISOPROPYL-5-METHYL-PHENOXY)ACETIC ACID	1.2155	1.1489	NA	NA
2-(2-KETO-1,3-BENZOTHIAZOL-3-YL)-N-PHENYL-ACETAMIDE	1.4968	0.8771	NA	NA
2-(2-KETO-4-METHYL-1-QUINOLYL)ACETIC ACID	1.2731	1.0906	NA	NA
2-(2-KETOINDOLIN-3-YL)ACETIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER	1.5872	0.7873	NA	NA
2-(2-KETOPYRROLIDINO)ACETIC ACID	0.7896	1.4196	NA	NA
2-(2-METHOXYPHENYL)-2-(METHYLAMINO)CYCLOHEXANONE	1.0470	1.3268	NA	NA
2-(2-METHYLIMIDAZOL-1-YL)PROPAN-1-OL	1.2809	1.0925	NA	NA
2-[(2-NITROPHENYL)CARBAMOYL]BENZOIC ACID	0.3817	1.9932	NA	NA
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL	0.0932	2.2814	NA	NA
(2-{[(2R)-2-[(11Z,14Z)-ICOSA-11,14-DIENOYLOXY]-3-[(9Z)-TETRADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.1221	1.2526	NA	NA
(2-{[(2R)-2,3-BIS[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.7642	1.6070	NA	NA
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	2.1903	0.1813	NA	NA
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.6955	1.6778	NA	NA
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.4542	0.9175	NA	NA
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	2.3595	0.0154	NA	NA
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.0867	1.2867	NA	NA
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.2034	1.1702	NA	NA
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.6371	1.7377	NA	NA
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.4958	0.8791	NA	NA
(2-{[(2R)-2-HYDROXY-3-[(8Z,11Z,14Z,17Z)-ICOSA-8,11,14,17-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.4587	1.9124	NA	NA
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.6031	0.7698	NA	NA
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.0866	1.2869	NA	NA
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.4723	0.9025	NA	NA
(2-{[(2R)-2-HYDROXY-3-(TETRACOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.7487	0.6246	NA	NA
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.5396	0.8354	NA	NA
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-DOCOSA-7,10,13,16,19-PENTAENOYLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.7122	1.6570	NA	NA
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.9348	1.4402	NA	NA
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	0.5355	1.8359	NA	NA
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.2033	1.1704	NA	NA
(22S,25S)-5ALPHA-SPIROSOLAN-3BETA-YL BETA-D-GLUCOPYRANOSYL-(1-2)-[BETA-D-XYLOPYRANOSYL-(1-3)]-BETA-D-GLUCOPYRANOSYL-(1-4)-BETA-D-GALACTOPYRANOSIDE	0.8582	1.4944	NA	NA
2-(2-THIENYL)-1H-PHENANTHR[9,10-D]IMIDAZOLE	1.5183	0.8564	NA	NA
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,2,5,6-TETRAHYDROXY-1,4,5-TRIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE	1.0137	1.3613	NA	NA
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE	0.9388	1.4326	NA	NA
2-[3-(2-QUINOLINYLMETHOXY)ANILINO]BENZOIC ACID	1.0722	1.3021	NA	NA
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE	0.4036	1.9701	NA	NA
2,3,4,5-TETRAHYDRO-1H-PYRID[4,3-B]INDOLE	1.9876	0.3871	NA	NA
2,3,4,6,7,8-HEXAHYDROPYRROLO[1,2-A]PYRIMIDINE	1.2584	1.0948	NA	NA
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE	0.5104	1.8643	NA	NA
2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-5-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMONE	0.1378	2.2343	NA	NA
2-(3,4-DIMETHOXYPHENYL)-5,6,7-TRIMETHOXY-4H-CHROMEN-4-ONE	0.3070	2.0586	NA	NA
2-(3,4-DIMETHOXYPHENYL)-5-HYDROXY-3,6,7-TRIMETHOXY-4H-CHROMEN-4-ONE	0.2857	2.0892	NA	NA
2-(3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE)MALONONITRILE	1.1977	1.1768	NA	NA
2-(3,5-DIMETHYLPYRAZOL-1-YL)ACETOHYDRAZIDE	1.2408	1.1256	NA	NA
2,3,5-TRIMETHYLPYRAZINE	1.6110	0.7634	NA	NA
2,3,7,8,12,13,17,18-OCTAETHYLPORPHYRIN	2.2232	0.1509	NA	NA
2-[(3-AMMONIO-1-OXOPROPYL)AMINO]-4-METHYLPENTANOATE	1.8163	0.5541	NA	NA
2,3-BIS(2-FURYL)QUINOXALINE	1.8541	0.5207	NA	NA
2,3-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)BUTANE-1,4-DIOL	2.1645	0.2101	NA	NA
2,3-DIETHYLPYRAZINE	1.6096	0.7433	NA	NA
2,3-DIHYDROXY-3,4A,8,8-TETRAMETHYL-4-[(1E)-3-OXOBUT-1-EN-1-YL]-DECAHYDRONAPHTHALEN-1-YL ACETATE	1.9330	0.4409	NA	NA
[2,3-DIHYDROXY-3-(4H-IMIDAZOL-4-YL)PROPYL] DIHYDROGEN PHOSPHATE	0.1220	2.2345	NA	NA
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE	2.1628	0.2085	NA	NA
2,3-DIHYDROXYPROPYL (Z)-DOCOS-13-ENOATE	0.8295	1.5302	NA	NA
2-(3-FURYL)-7,8-DIHYDROXY-6A,7,10B-TRIMETHYL-2,4A,5,6,8,9,10,10A-OCTAHYDRO-1H-BENZ[F]ISOCHROMEN-4-ONE	1.2323	1.1340	NA	NA
23-HYDROXYBETULINIC ACID	1.0724	1.2984	NA	NA
2-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACID	1.4941	0.7974	NA	NA
2-(3-KETO-6-METHYL-1,4-BENZOXAZIN-4-YL)ACETIC ACID	1.5203	0.8534	NA	NA
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE	1.5910	0.7830	NA	NA
2-[(3-METHYLPHENYL)FORMAMIDO]ACETIC ACID	1.3725	0.7557	NA	NA
2-(3-OXIDANYLPROPYL)ISOINDOLE-1,3-DIONE	1.1521	1.2185	NA	NA
2-(3-PYRIDYL)-1-AZABICYCLO[3.2.2]NONANE	1.5398	0.8326	NA	NA
[2-(3-PYRIDYLMETHOXY)PHENYL]AMINE	0.0479	2.3259	NA	NA
2-(3-PYRIDYL)PYRROLIDINE-1-CARBALDEHYDE	0.9680	1.4061	NA	NA
2-(3-PYRIDYL)QUINUCLIDINE	1.2201	1.1547	NA	NA
2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL ESTER	1.7019	0.6609	NA	NA
2-(3-THIOXO-1,2,4-TRIAZASPIRO[4.7]DODECAN-2-YL)ACETIC ACID ETHYL ESTER	1.2073	1.1559	NA	NA
2-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]ACETIC ACID	1.1277	1.2449	NA	NA
{2-[4-(2-BUTYL-1-BENZOFURAN-3-CARBONYL)-2,6-DIIODOPHENOXY]ETHYL}(ETHYL)AMINE	1.0025	1.3725	NA	NA
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE	1.1526	1.2223	NA	NA
2-[4-[(2-PHENOXYACETYL)AMINO]PHENYL]ACETIC ACID	1.2918	1.0437	NA	NA
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID	0.0265	2.3484	NA	NA
2-[4-(3,6,7-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]ACETIC ACID	0.0218	2.3532	NA	NA
2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDE	0.9486	1.2996	NA	NA
2-[[4-(3-METHOXYPROPOXY)-3-METHYL-1-OXIDOPYRIDIN-1-IUM-2-YL]METHYLSULFONYL]-1H-BENZIMIDAZOLE	1.4127	0.9562	NA	NA
2-[[4-(3-METHOXYPROPOXY)-3-METHYL-2-PYRIDYL]METHYLSULFONYL]-1H-BENZIMIDAZOLE	1.9655	0.3761	NA	NA
2-[4-[4-(4-BENZHYDRYLOXYPIPERIDIN-1-IUM-1-YL)BUTANOYL]PHENYL]-2-METHYL-PROPIONATE	1.4386	0.9362	NA	NA
2-[[4-(5-ETHYLPYRIMIDIN-4-YL)PIPERAZINO]METHYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE	0.7898	1.5655	NA	NA
2,4,6-TRIALLYLOXY-S-TRIAZINE	0.4850	1.8557	NA	NA
2,4,6-TRIMETHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE	0.0382	2.3349	NA	NA
2-(4-AMINOPIPERIDINO)ACETAMIDE	1.8163	0.5553	NA	NA
2-(4-AMINOPIPERIDINO)-N-METHYL-ACETAMIDE	1.2768	1.0843	NA	NA
2-(4B,8,8,10A-TETRAMETHYL-2-METHYLENE-1,3,4,4A,5,6,7,8A,9,10-DECAHYDROPHENANTHREN-1-YL)ACETIC ACID	1.3967	0.9782	NA	NA
2-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)ETHANOL	1.2040	1.1710	NA	NA
2-[(4-CHLOROBENZOYL)AMINO]-3-(1H-INDOL-3-YL)PROPIONIC ACID	1.8782	0.4935	NA	NA
2-[(4-CHLOROPHENOXY)METHYL]-5,6-DIMETHYL-1H-BENZIMIDAZOLE	1.3091	0.9313	NA	NA
2-[(4-CHLOROPHENOXY)METHYL]-6-METHYL-1H-BENZIMIDAZOLE	1.4126	0.9442	NA	NA
2-(4-CUMYLPHENOXY)ACETOHYDRAZIDE	0.0385	2.3344	NA	NA
2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILE	0.5315	1.8255	NA	NA
2-[4-(DIFLUOROMETHOXY)ANILINO]BENZOIC ACID	2.3596	0.0143	NA	NA
2-[4-(DIMETHYLAMINO)BENZOYL]BENZOIC ACID	1.0692	1.2181	NA	NA
2,4-DIMETHYLNICOTINIC ACID	0.1782	2.1563	NA	NA
(24E)-STIGMASTA-5,24(28)-DIEN-3BETA-OL	0.9611	1.4042	NA	NA
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE	0.6915	1.6835	NA	NA
2-(4-HYDROXYPHENYL)-6-[(E)-2-(4-HYDROXYPHENYL)VINYL]-2,3-DIHYDROPYRAN-4-ONE	0.3993	1.9755	NA	NA
2-(4-HYDROXYPHENYL)ETHYL (1S,4AR,7AR)-1-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-7-METHYL-4A-OXIDANYL-5-OXIDANYLIDENE-1,6,7,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLATE	0.7705	1.5998	NA	NA
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL	0.9945	1.3800	NA	NA
2-[4-(METHYLAMINO)PHENYL]ACETIC ACID	1.9155	0.4496	NA	NA
2-[[4-OXIDANYL-1,1-BIS(OXIDANYLIDENE)THIOLAN-3-YL]AMINO]ETHANOIC ACID	1.2100	1.1650	NA	NA
2-(4-PHENYLPIPERAZINE-1-CARBONYL)BENZOIC ACID	1.2867	1.0825	NA	NA
2-(4-PYRIDYL)ACETIC ACID	1.6786	0.6948	NA	NA
2-[[(4R)-4-[(3R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACID	0.0573	2.3175	NA	NA
2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ACETIC ACID	0.0271	2.3478	NA	NA
2-[5-[2-[2-[5-(2-HYDROXYBUTYL)TETRAHYDROFURAN-2-YL]PROPANOYLOXY]PROPYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID	1.7726	0.5969	NA	NA
2-[5-[(3Z,6Z)-2,12-DIHYDROXYDODECA-3,6-DIENYL]TETRAHYDROFURAN-2-YL]ACETIC ACID	1.2239	1.1478	NA	NA
2,5,7,8-TETRAMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL	1.6564	0.7183	NA	NA
2,5,7-TRIMETHYL-4-QUINOLONE	1.1244	1.2502	NA	NA
2,5,8,11-TETRAOXATRIDECAN-13-OL	0.8857	1.2421	NA	NA
[2,5-BIS(OXIDANYLIDENE)PYRROLIDIN-1-YL] 5-[(3AS,4S,6AR)-2-OXIDANYLIDENE-1,3,3A,4,6,6A-HEXAHYDROTHIENO[3,4-D]IMIDAZOL-4-YL]PENTANOATE	1.1711	1.2038	NA	NA
2,5-DIAMINOPENTANOIC ACID	0.6132	1.7253	NA	NA
2,5-DIMETHYL-3-PYRAZOLIN-3-ONE	2.2467	0.1256	NA	NA
2,5-DIMETHYLPYRIMIDIN-4-AMINE	1.1969	0.5213	NA	NA
25-HYDROXY-CHOLESTEROL	0.9788	1.3948	NA	NA
25-HYDROXYVITAMIN D3	0.7988	1.5752	NA	NA
2-(5-KETO-1-PROPYL-PYRROLIDIN-2-YL)ACETIC ACID	1.1115	1.2464	NA	NA
[2-(5-KETOPHENOTHIAZIN-10-YL)-1-METHYL-ETHYL]-DIMETHYL-AMINE	1.0891	1.2853	NA	NA
2-(5-METHYLPYRAZOL-1-YL)PROPIONIC ACID	1.6258	0.7305	NA	NA
(25R)-CHOLEST-5-ENE-3BETA,7ALPHA,26-TRIOL	0.4293	1.9440	NA	NA
(25S)-3-OXOCHOLEST-7-EN-26-OIC ACID	1.6361	0.7387	NA	NA
[2-[(5Z,8Z,11Z,14Z,17Z)-EICOSA-5,8,11,14,17-PENTAENOYL]OXY-3-HEXADECANOYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.5320	0.8428	NA	NA
2-[6-[(4-HYDROXY-3-METHYL-BUT-2-ENYL)AMINO]PURIN-9-YL]-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL	1.4687	0.9054	NA	NA
2-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)ACETIC ACID	1.0870	1.2822	NA	NA
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE	1.1026	0.9463	NA	NA
2,6-DIAMINO-N-[2-[(2-AMINO-2-KETO-ETHYL)AMINO]-1-(1H-IMIDAZOL-5-YLMETHYL)-2-KETO-ETHYL]HEXANAMIDE	1.7162	0.6503	NA	NA
2,6-DIMETHYL-4-QUINOLONE	1.0368	1.3380	NA	NA
2,6-DIMETHYLISONICOTINIC ACID	1.0908	1.2831	NA	NA
2,6-DIMETHYLPYRAZINE	1.2436	1.1306	NA	NA
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE	0.3295	2.0450	NA	NA
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE	1.0853	1.1564	NA	NA
2,8-DIAZASPIRO[5.5]UNDECANE-1,7-QUINONE	1.7326	0.6304	NA	NA
2,8-DIISOBUTYL-5-METHYL-1-OXA-4,7,10-TRIAZACYCLOTETRADECANE-3,6,9,14-DIQUINONE	0.9128	1.4448	NA	NA
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID	0.8238	1.5497	NA	NA
2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL-(1->3)-[ALPHA-L-FUCOPYRANOSYL-(1->2)]-D-GALACTOPYRANOSE	1.5222	0.8501	NA	NA
2-ACETAMIDO-3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID	0.8337	1.5281	NA	NA
2-ACETAMIDO-3-MERCAPTO-3-METHYL-BUTYRIC ACID	2.0762	0.2882	NA	NA
2-ACETAMIDO-3-METHYL-BUTYRIC ACID (3-KETO-6,6,9A-TRIMETHYL-5,5A,7,8,9,9B-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL) ESTER	0.6932	1.6817	NA	NA
2-ACETAMIDO-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-ALPHA-D-GLUCOPYRANOSE	1.9036	0.4699	NA	NA
2-(ACETYLAMMONIO)-4-METHYL-VALERATE	1.4107	0.9612	NA	NA
2-(ALLYLAMINO)-N-PHENYL-2-THIOXO-ACETAMIDE	1.0601	1.3128	NA	NA
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE	0.4943	1.8802	NA	NA
2-AMINO-1-(2,5-DIMETHOXYPHENYL)ETHAN-1-OL	1.4864	0.8727	NA	NA
2-AMINO-1-CYANO-5,6,7,8-TETRAHYDROINDOLIZINE-3-CARBOXYLIC ACID ETHYL ESTER	1.4390	0.9034	NA	NA
2-AMINO-2-(2-CHLOROPHENYL)ACETIC ACID	1.0529	1.3209	NA	NA
2-AMINO-2-CYCLOPENTYL-ACETIC ACID	2.2965	0.0776	NA	NA
2-AMINO-2-CYCLOPROPYL-ACETIC ACID	0.9133	1.3968	NA	NA
2-AMINO-2-DEOXY-D-MANNOSE	0.3559	2.0169	NA	NA
2-AMINO-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL	0.5367	1.4405	NA	NA
2-AMINO-2-METHYL-4-PHENYL-BUTYRIC ACID	0.9860	1.3677	NA	NA
2-AMINO-2-METHYL-GLUTARIC ACID	0.3764	1.9954	NA	NA
2-AMINO-2-METHYLPROPANE-1,3-DIOL	0.7209	0.9417	NA	NA
2-AMINO-3,1-BENZOTHIAZIN-4-ONE	2.2484	0.1262	NA	NA
2-AMINO-3-(1H-IMIDAZOL-5-YL)PROPAN-1-OL	2.0663	0.2910	NA	NA
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID	1.7744	0.6000	NA	NA
2-AMINO-3-(1H-INDOL-3-YL)PROPIONIC ACID METHYL ESTER	1.5417	0.8239	NA	NA
2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID	0.3062	1.9891	NA	NA
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID	1.1069	1.0114	NA	NA
2-AMINO-3-[4-(CARBOXYMETHYL)PHENYL]PROPIONIC ACID	1.2987	1.0743	NA	NA
2-AMINO-3-[4-HYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]PROPIONIC ACID	0.6628	1.6881	NA	NA
(2-AMINO-3,6-DIMETHYL-PHENYL)AMINE	0.2207	2.1512	NA	NA
2-AMINO-3-CYCLOBUTYL-PROPIONIC ACID	0.4209	1.9356	NA	NA
2-AMINO-3-CYCLOPENTYL-PROPIONIC ACID	0.3437	2.0193	NA	NA
2-AMINO-3-HYDROXY-3-(4-METHOXYPHENYL)PROPIONIC ACID	1.4149	0.9454	NA	NA
2-AMINO-3-METHYLBUTANOIC ACID	0.9530	1.4189	NA	NA
2-AMINO-3-PHENYL-PROPIONIC ACID METHYL ESTER	1.1283	0.8405	NA	NA
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID	1.4754	0.8632	NA	NA
2-AMINO-4-(3,4-DIMETHOXYPHENYL)-5-KETO-7,7-DIMETHYL-6,8-DIHYDRO-4H-CHROMENE-3-CARBONITRILE	1.3379	1.0361	NA	NA
(2-AMINO-4-NITRO-PHENYL)-METHYL-AMINE	1.6213	0.7467	NA	NA
2-AMINO-4-TERT-BUTYL-PHENOL	0.9580	1.4155	NA	NA
2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER	0.0682	2.3061	NA	NA
2-AMINO-5-METHYL-HEXANOIC ACID	2.3435	0.0310	NA	NA
2-AMINO-5-OXOHEXANOIC ACID	1.4923	0.7357	NA	NA
2-AMINO-6-(1-AMINOETHYLIDENEAMINO)HEXANOIC ACID	0.9807	1.3850	NA	NA
2-AMINO-6-UREIDO-HEXANOIC ACID	1.0459	1.3286	NA	NA
2-AMINO-9-[(1S,3R,4S)-4-HYDROXY-3-(HYDROXYMETHYL)-2-METHYLIDENECYCLOPENTYL]-6,9-DIHYDRO-3H-PURIN-6-ONE	1.2531	1.1193	NA	NA
2-AMINO-9-[(2R,3R,4S,5R)-3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-6,9-DIHYDRO-3H-PURIN-6-ONE	1.7787	0.5947	NA	NA
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE	0.1802	2.1946	NA	NA
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	1.6194	0.7435	NA	NA
(2-AMINOETHOXY)[(2R)-2,3-BIS(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.2153	1.1541	NA	NA
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.2921	1.0820	NA	NA
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.1564	1.2106	NA	NA
(2-AMINOETHOXY)[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.2414	1.1117	NA	NA
(2-AMINOETHOXY)[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.2656	1.0906	NA	NA
(2-AMINOETHOXY)[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	0.5948	1.7782	NA	NA
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(11Z)-ICOS-11-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	1.4248	0.9493	NA	NA
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	1.3903	0.9847	NA	NA
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.1276	1.2473	NA	NA
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.6925	0.6825	NA	NA
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	2.0769	0.2981	NA	NA
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	1.8807	0.4943	NA	NA
(2-AMINOETHOXY)[(2R)-3-[(9Z)-HEXADEC-9-ENOYLOXY]-2-HYDROXYPROPOXY]PHOSPHINIC ACID	1.3375	1.0368	NA	NA
(2-AMINOETHOXY)[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID	2.1942	0.1725	NA	NA
(2-AMINOETHOXY)[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID	1.5518	0.8231	NA	NA
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID	1.6517	0.7232	NA	NA
2-AMINOETHYL-[2-[2-[2-(2-AMINOETHYLAMINO)ETHYLAMINO]ETHYLAMINO]ETHYL]AMINE	1.8889	0.4856	NA	NA
2-AMINOETHYL [(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] PHOSPHATE	0.7982	1.5763	NA	NA
2-AMINOHEPTANEDIOIC ACID	0.4206	1.9540	NA	NA
2-AMINO-N-CYCLOHEXYL-ETHANESULFONAMIDE	1.8556	0.4887	NA	NA
2-AMINO-N-ETHYL-4-METHYL-VALERAMIDE	2.0241	0.3509	NA	NA
2-AMINONICOTINIC ACID	0.9057	1.3106	NA	NA
2-AMMONIOETHYL 2,3-DI(HEXADECANOYLOXY)PROPYL PHOSPHATE	0.9164	1.4372	NA	NA
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE	0.4138	1.9608	NA	NA
2-AZANYL-4-(2-METHYLBUTAN-2-YL)PHENOL	0.7771	1.5971	NA	NA
2-AZASPIRO[4.5]DECAN-3-ONE	0.3820	1.9925	NA	NA
2-BENZOYLOXYETHYL(TRIMETHYL)AMMONIUM	0.7861	1.5879	NA	NA
2-BENZYLMALONIC ACID DIETHYL ESTER	1.0862	1.1006	NA	NA
(2-BENZYLPHENYL)AMINE	1.1274	1.2448	NA	NA
2-[BIS(2-HYDROXYETHYL)AMINO]ACETIC ACID	1.0750	1.2901	NA	NA
2-BROMOETHYL(TRIPHENYL)PHOSPHONIUM	1.8355	0.5390	NA	NA
2-BROMO-N-(P-TOLYL)PROPIONAMIDE	1.1100	1.2584	NA	NA
[2-(BUTANOYLOXY)ETHYL]TRIMETHYLAZANIUM	0.2483	2.1197	NA	NA
2-CHLORO-1-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE	1.2483	1.1216	NA	NA
2-CHLOROBENZHYDROL	1.5059	0.8690	NA	NA
2-(CHLOROMETHYL)-3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDINE	1.2445	0.8952	NA	NA
2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDE	0.4168	1.9489	NA	NA
2-CHLORO-N-{[(6-IMINO-2-METHYL-1,6-DIHYDROPYRIMIDIN-5-YL)METHYL]-C-HYDROXYCARBONIMIDOYL}-N-NITROSOETHAN-1-AMINE	0.7753	1.5967	NA	NA
2-CHLORO-N,N-DIMETHYL-NICOTINAMIDE	1.6468	0.6687	NA	NA
2-CHLORO-N-P-PHENETYL-PROPIONAMIDE	2.2219	0.1514	NA	NA
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID	1.3192	1.0557	NA	NA
2-CYCLOHEXYL-N-PHENETHYL-ACETAMIDE	1.8924	0.4824	NA	NA
2-CYCLOPROPYLACETIC ACID	0.3820	1.9928	NA	NA
2-DEC-9-ENYLGLUTARIC ACID	1.3749	0.9936	NA	NA
2-(DIFLUOROMETHOXY)-4-PYRIDONE	1.0265	1.3209	NA	NA
2-(DIMETHYLAMINO)-7H-HYPOXANTHINE	0.2594	2.1155	NA	NA
2-(DIMETHYLAMINO)ETHANESULFONIC ACID	1.1503	1.2243	NA	NA
2-(DIMETHYLAMMONIO)-3-METHYL-BUTYRATE	2.0749	0.2958	NA	NA
(2E,10E)-11-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-UNDECA-2,10-DIEN-1-ONE	2.1884	0.1862	NA	NA
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE	1.0488	1.3262	NA	NA
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-METHOXYPHENYL)ETHYL]PROP-2-ENAMIDE	0.3418	2.0331	NA	NA
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(1H-INDOL-3-YL)ETHYL]PROP-2-ENAMIDE	0.0345	2.3377	NA	NA
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE	0.3557	2.0191	NA	NA
(2E)-3-(4-HYDROXYPHENYL)-N-(4-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}BUTYL)-N-(3-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}PROPYL)PROP-2-ENAMIDE	0.2961	2.0789	NA	NA
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID	0.0455	2.3224	NA	NA
(2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONE	2.2148	0.1598	NA	NA
(2E,4E,10Z)-N-ISOBUTYLHEXADECA-2,4,10-TRIENAMIDE	2.2071	0.1675	NA	NA
(2E,4E,14Z)-N-(2-METHYLPROPYL)ICOSA-2,4,14-TRIENAMIDE	2.0886	0.2780	NA	NA
(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDE	2.2315	0.1432	NA	NA
(2E,4E,6E,8E)-10-{[(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-YL]OXY}-10-OXODECA-2,4,6,8-TETRAENOIC ACID	1.0355	1.3394	NA	NA
(2~{E},4~{E},6~{R})-7-[4-(DIMETHYLAMINO)PHENYL]-7-KETO-4,6-DIMETHYL-HEPTA-2,4-DIENEHYDROXAMIC ACID	1.9741	0.2166	NA	NA
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE	2.1722	0.2026	NA	NA
(2E,4E,9Z,12Z)-1-PIPERIDINOOCTADECA-2,4,9,12-TETRAEN-1-ONE	2.1585	0.2138	NA	NA
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID	0.0861	2.2747	NA	NA
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACID	1.2240	1.1510	NA	NA
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID	2.0160	0.3578	NA	NA
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.6210	0.7538	NA	NA
(2E)-N-[2-(4-METHOXYPHENYL)ETHYL]-3-PHENYLPROP-2-ENAMIDE	0.8146	1.5603	NA	NA
2-ETHOXY-4-[({1-[2-(3-HYDROXYPIPERIDIN-1-YL)PHENYL]-3-METHYLBUTYL}-C-HYDROXYCARBONIMIDOYL)METHYL]BENZOIC ACID	0.9229	1.4346	NA	NA
2-[ETHYL-(3-METHYLPHENYL)AMINO]ETHANOL	1.3715	0.9969	NA	NA
2-ETHYL-3-METHYLPYRAZINE	1.1782	1.1960	NA	NA
2-FLUORO-4-PYRIDONE	2.0894	0.2853	NA	NA
2-FORMAMIDO-3-(1H-INDOL-3-YL)PROPIONIC ACID	1.5724	0.7940	NA	NA
2-(HEXADECANOYLOXY)-3-HYDROXYPROPYL (9Z)-OCTADEC-9-ENOATE	0.8525	1.5064	NA	NA
2-HYDROXY-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE	1.4040	0.9710	NA	NA
2-HYDROXY-2-ISOPROPYL-3-METHOXY-BUTYRIC ACID (7-HYDROXY-4-OXIDO-5,6,7,8-TETRAHYDRO-3H-PYRROLIZIN-4-IUM-1-YL)METHYL ESTER	1.3919	0.9746	NA	NA
2-HYDROXY-2-METHYL-BUTYRIC ACID	0.3049	2.0460	NA	NA
2-HYDROXY-3-(1H-INDOL-3-YL)BUTYRIC ACID	1.1078	1.2659	NA	NA
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.6453	0.7295	NA	NA
[2-HYDROXY-3-[(E)-OCTADEC-9-ENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.5057	0.8656	NA	NA
{2-[HYDROXY(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHOXY]ETHYL}TRIMETHYLAZANIUM	0.4427	1.9323	NA	NA
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID	1.4795	0.8953	NA	NA
2-HYDROXYADENINE	1.4159	0.8669	NA	NA
2-HYDROXYESTRADIOL	2.2606	0.1141	NA	NA
2-HYDROXYFLUORENE	1.6206	0.7543	NA	NA
2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE	1.7629	0.6086	NA	NA
2-IMIDAZO[1,2-A]PYRIDIN-2-YL-N-PHENYL-ACETAMIDE	0.9175	1.4551	NA	NA
2-INDOL-1-YLACETAMIDE	1.0468	1.3199	NA	NA
2-ISOBUTYLMALONIC ACID DIMETHYL ESTER	1.9230	0.4463	NA	NA
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID	1.1245	1.1912	NA	NA
2-METHOXY-3,5-DIMETHYLPYRAZINE	1.2118	0.7489	NA	NA
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATE	0.2952	1.9937	NA	NA
2-METHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-1-OL	1.1541	1.2182	NA	NA
2-METHYL-2-[[1-[3-[4-(4-PHENYLBENZOYL)-2-PROPYLPHENOXY]PROPYL]-3,4-DIHYDRO-2H-QUINOLIN-5-YL]OXY]PROPANOIC ACID	2.2903	0.0845	NA	NA
2-METHYL-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE	1.1071	1.2651	NA	NA
2-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PYRAN-4-ONE	0.6586	1.6819	NA	NA
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE	1.3079	0.9900	NA	NA
2-METHYL-3-PROPYLPYRAZINE	1.6890	0.6859	NA	NA
2-METHYL-4-(METHYLAMINO)PHENOL	1.2962	0.7302	NA	NA
2-METHYL-5-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE	1.5940	0.7792	NA	NA
2-(METHYLAMINO)BENZOIC ACID	0.3838	1.9696	NA	NA
(2-METHYLBENZIMIDAZOL-1-YL)AMINE	0.5863	1.7804	NA	NA
2-METHYLNICOTINIC ACID	0.8786	1.4374	NA	NA
2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4^,7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL	1.9466	0.4275	NA	NA
2-METHYLPROPIONIC ACID [(Z)-4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-3-[[(Z)-2-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-1-(2-ISOBUTYRYLOXYETHYL)PROP-1-ENYL]DISULFANYL]PENT-3-ENYL] ESTER	1.3301	1.0259	NA	NA
2-METHYLPYRIDIN-3-OL	0.6846	1.6678	NA	NA
2-METHYLPYRROLIDINE	1.4028	0.9235	NA	NA
2-MORPHOLINOBENZALDEHYDE	0.9128	1.4471	NA	NA
[2-(M-TOLYL)-1,3-BENZOXAZOL-5-YL]AMINE	0.8141	1.5581	NA	NA
2-[N-[2-(ACETYLOXYMETHOXY)-2-OXOETHYL]-2-[2-[2-[BIS[2-(ACETYLOXYMETHOXY)-2-OXOETHYL]AMINO]PHENOXY]ETHOXY]ANILINO]ACETIC ACID ACETYLOXYMETHYL ESTER	0.5889	1.7839	NA	NA
2-OCT-7-ENYLGLUTARIC ACID	1.6023	0.7036	NA	NA
2^-O-METHYLADENOSINE	1.8973	0.4766	NA	NA
2-PHENYLACETIC ACID [(1^R,2R,3^Z,5^R,7^S,11^S,12^R,13^S,14^S)-1^,11^-DIACETOXY-2^-KETO-3^,6^,6^,14^-TETRAMETHYL-SPIRO[OXIRANE-2,10^-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13^-YL] ESTER	1.5541	0.7892	NA	NA
(2-PHENYLPHENYL)METHANAMINE	1.5698	0.8051	NA	NA
2-PIPERAZINOETHYL(2-PYRIDYLMETHYL)AMINE	1.3738	0.9865	NA	NA
2-PIPERAZINONICOTINAMIDE	1.6275	0.7391	NA	NA
2-PIPERIDINOPROPAN-2-OL	1.4688	0.8941	NA	NA
(2-PYRAZOL-1-YLBENZYL)AMINE	1.9518	0.4167	NA	NA
2-PYRROL-1-YLBENZOHYDRAZIDE	1.9269	0.4477	NA	NA
2-PYRROLIDINO-1-(2-THIENYL)BUTAN-1-ONE	1.6582	0.6687	NA	NA
2-PYRROLIDINO-1-(2-THIENYL)PENTAN-1-ONE	1.2207	1.1479	NA	NA
2-(PYRROLIDINOMETHYL)-1H-BENZIMIDAZOLE	1.2795	0.9189	NA	NA
(2R)-1-(2-HYDROXYETHYL)-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL	0.9330	1.4305	NA	NA
(2R)-1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-OL	0.6947	1.6711	NA	NA
(2R)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE	1.4482	0.9101	NA	NA
(2R)-2-[(1S,2R)-1,2-DIHYDROXYPENTYL]-4-METHOXY-2,3-DIHYDROPYRAN-6-ONE	1.8237	0.5441	NA	NA
(2R)-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-METHYL-VALERIC ACID	1.8126	0.5616	NA	NA
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID	0.9062	1.4652	NA	NA
(2R)-2-[[(2S)-2-AMMONIOPROPANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPIONATE	0.8746	1.4868	NA	NA
(2R)-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]PENTANEDIOIC ACID	1.5737	0.8003	NA	NA
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID	0.5913	1.7799	NA	NA
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID	0.9815	1.3934	NA	NA
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID	0.8052	1.5694	NA	NA
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID	0.0755	2.2934	NA	NA
(2R)-2-ACETAMIDOHEXANOIC ACID	1.5600	0.8124	NA	NA
[(2R)-2-ACETYLSULFANYL-3-HEXADECOXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	1.8537	0.2579	NA	NA
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID	0.0656	2.3094	NA	NA
(2R)-2-AMINOBUTANEDIOIC ACID	1.0538	1.1615	NA	NA
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.0478	1.3263	NA	NA
(2R,2^S,3^R,4^AS,6^R,8^AS)-2^,3^,4-TRIHYDROXY-1^,1^,4^A,6^-TETRAMETHYL-SPIRO[7,8-DIHYDRO-3H-FUR[2,3-E]ISOINDOLE-2,5^-DECALIN]-6-ONE	0.7370	1.5969	NA	NA
[(2~{R})-3-CETYLOXY-2-ETHOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.1624	1.2125	NA	NA
[(2R)-3-HEXADECOXY-2-METHOXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	0.8461	1.5257	NA	NA
(2R)-3-HYDROXYPROPANE-1,2-DIYL (9Z,12Z,15Z,9^Z,12^Z,15^Z)BIS-OCTADECA-9,12,15-TRIENOATE	2.1508	0.2233	NA	NA
(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE	0.8779	1.4960	NA	NA
(2R)-3-MERCAPTO-2-[[(2S)-PROLYL]AMINO]PROPIONIC ACID	0.9585	1.4156	NA	NA
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL	0.8145	1.5603	NA	NA
[(2R,3R,4R,5R,6R)-3-AMMONIO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] HYDROGEN PHOSPHATE	0.3450	2.0278	NA	NA
(2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-7,9,13-TRIMETHYL-5^-METHYLENE-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2^-TETRAHYDROPYRAN]-16-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL	1.3784	0.9965	NA	NA
(2R,3R,4R,5S)-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL	1.0005	1.3333	NA	NA
(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL	0.0883	2.2865	NA	NA
(2R,3R,4S)-2-ADENIN-9-YL-5-METHYLENE-2-METHYLOL-TETRAHYDROFURAN-3,4-DIOL	2.1806	0.1781	NA	NA
(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL	1.0124	1.3624	NA	NA
(2R,3R,4S,5S,6R)-2-[(2R,3R)-4-(4-HYDROXY-3-METHOXY-PHENYL)-3-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-2-VANILLYL-BUTOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	1.1588	1.2109	NA	NA
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXAN-3-YL]OXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL	0.0268	2.3402	NA	NA
(2R,3R,4S,5S,6R)-2-[3-(2-HYDROXYETHYL)-4-METHYLOL-HEX-5-ENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	0.5620	1.8126	NA	NA
(2R,3R,4S,5S,6R)-2-[3-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	0.2149	2.0388	NA	NA
(2R,3R,4S,5S,6R)-2-[(3-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	0.6764	1.6979	NA	NA
(2R,3R)-5-[(1E,3E)-HEPTA-1,3-DIENYL]-2,3-DIHYDROXY-6-METHYLOL-CYCLOHEXANONE	1.4483	0.9074	NA	NA
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE	1.7527	0.6203	NA	NA
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL	2.2038	0.1711	NA	NA
(2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-{[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL	0.5104	1.8519	NA	NA
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	1.4859	0.8865	NA	NA
2R,5,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIEN-1-YL]-3,4-DIHYDRO-2H-CHROMEN-6-OL	1.2381	1.1363	NA	NA
(2R)-5-AZANYL-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-5-OXIDANYLIDENE-PENTANOIC ACID	1.6678	0.7057	NA	NA
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID	0.9868	1.3878	NA	NA
(2R)-[(6-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY](PHENYL)ACETONITRILE	1.2323	1.1412	NA	NA
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE	1.0771	1.2970	NA	NA
(2R,7R,8R,9R,10S,20S)-7,8,9,19-TETRAHYDROXY-2,6,10,17-TETRAMETHYL-6,17-DIMETHYLOL-HEXACYCLO[12.8.1.01,14.02,11.05,10.015,20]TRICOS-12-ENE-20-CARBOXYLIC ACID	0.6769	1.6977	NA	NA
(2S)-1-[(2S)-2-AMINO-3-CARBOXYPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID	0.8313	1.5431	NA	NA
(2S)-1-[(2S)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID	2.0605	0.3143	NA	NA
(2S)-1-[(2S)-2-AMINO-4-CARBAMOYLBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID	1.9271	0.4475	NA	NA
(2S)-1-[(2S)-2-AMINO-4-CARBOXYBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID	1.4122	0.9616	NA	NA
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID	0.5608	1.8142	NA	NA
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE	1.5129	0.8619	NA	NA
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE	1.4947	0.8800	NA	NA
(2S)-1-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE	2.1082	0.2666	NA	NA
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE	1.3240	1.0508	NA	NA
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE	1.4411	0.8401	NA	NA
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE	1.5317	0.8373	NA	NA
(2S)-2-[[(2R)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID	1.2246	1.1498	NA	NA
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID	1.0871	1.2793	NA	NA
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID	2.3096	0.0654	NA	NA
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID	1.8749	0.4934	NA	NA
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACID	1.6741	0.6963	NA	NA
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID	0.7787	1.5956	NA	NA
(2S)-2-[[(2S)-2-AMINO-3-(1H-INDOL-3-YL)PROPANOYL]AMINO]-4-(METHYLTHIO)BUTYRIC ACID	1.7936	0.5787	NA	NA
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID	1.6190	0.7546	NA	NA
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLBUTANOIC ACID	1.8982	0.4765	NA	NA
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-5-CARBAMIMIDAMIDOPENTANOIC ACID	0.0876	2.2850	NA	NA
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID	1.6507	0.7152	NA	NA
(2S)-2-{[(2S)-2-AZANIUMYL-3-PHENYLPROPANOYL]AMINO}PROPANOATE	1.6055	0.7587	NA	NA
(2S)-2-[[(2S,3S)-2-AMINO-3-METHYL-PENTANOYL]AMINO]GLUTARIC ACID	1.6987	0.6737	NA	NA
(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE	0.5440	1.8309	NA	NA
(2S)-2-[(3S)-3-(4-AZANYLBUTYL)-1,4-BIS(OXIDANYLIDENE)-6,7,8,8A-TETRAHYDRO-3H-PYRROLO[1,2-A]PYRAZIN-2-YL]-4-PHENYL-BUTANOIC ACID	1.4775	0.8968	NA	NA
(2S)-2,6-DIAMINO-5-[(3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANOIC ACID	1.3992	0.9732	NA	NA
(2S)-2,6-DIAMINO-N-[(2S)-1-PHENYLPROPAN-2-YL]HEXANAMIDE	1.3844	0.9768	NA	NA
(2S)-2-ACETAMIDO-3-(1H-INDOL-3-YL)PROPANAMIDE	1.0125	1.3625	NA	NA
(2S)-2-AMINO-2-(1-NAPHTHYL)PROPIONIC ACID	1.1048	1.2659	NA	NA
(2S)-2-AMINO-2-ETHYL-GLUTARIC ACID	0.4042	1.9704	NA	NA
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER	0.2696	2.1052	NA	NA
(2S)-2-AMINO-4-{[(1S)-1-CARBOXY-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}BUTANOIC ACID	2.0673	0.3044	NA	NA
(2S)-2-AMINO-5-(1-AMINOBUT-3-ENYLIDENEAMINO)VALERIC ACID	0.4260	1.8676	NA	NA
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID	0.7503	1.6242	NA	NA
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE	0.1637	2.2092	NA	NA
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID	1.5254	0.8369	NA	NA
(2S)-2-HYDROXY-3-METHYL-N-[(1S)-1-{[(1S)-3-METHYL-2-OXO-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPIN-1-YL]CARBAMOYL}ETHYL]BUTANAMIDE	0.8893	1.4724	NA	NA
(2S)-2-(METHYLAMMONIO)HEXANOATE	0.9619	0.5695	NA	NA
(2S)-2-(N-(2-METHOXYACETYL)-2,6-DIMETHYL-ANILINO)PROPIONIC ACID	1.8476	0.5012	NA	NA
(2S)-2-(P-TOLYL)CHROMAN-4-ONE	0.4308	1.9440	NA	NA
(2S,3AR,7AS)-1-[(2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL]-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID	1.3136	0.9021	NA	NA
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE	2.0959	0.2710	NA	NA
(2S,3R)-2-AMINO-4-HYDROXY-3-METHYL-VALERIC ACID	2.2511	0.1232	NA	NA
(2S,3R)-2-AMMONIO-3-TERT-BUTOXY-BUTYRATE	1.8647	0.5083	NA	NA
(2S,3R)-3-HYDROXY-2-(METHYLAMINO)BUTYRIC ACID	1.7737	0.5999	NA	NA
(2S,3R,4E)-1,3-DIHYDROXYHEXADEC-4-EN-2-AMINIUM	1.1735	1.1840	NA	NA
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-METHYLOL-6-[(4S,6R,7S,8R,9S,13R,16S)-5^,7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2^-TETRAHYDROPYRAN]-16-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL	0.4511	1.9199	NA	NA
(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID	0.0538	2.3196	NA	NA
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-PHENETHOXY-TETRAHYDROPYRAN-3-YL]OXYTETRAHYDROPYRAN-3,4,5-TRIOL	0.1872	2.1868	NA	NA
(2S,3R,4S,5S)-4-AZANYL-2-[6-(DIMETHYLAMINO)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLAN-3-OL	1.2715	1.1009	NA	NA
(2S,3R,4S,5S,6R)-2-[2-METHOXY-4-[(2S,3R,4R)-3-METHYLOL-4-VANILLYL-TETRAHYDROFURAN-2-YL]PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	0.2116	2.1633	NA	NA
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4AR,6AR,6BS,8R,8AS,14AR,14BS)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4,8A-DIMETHYLOL-1,2,3,4A,5,6,7,8,9,10,12,14A-DODECAHYDROPICEN-3-YL]OXY]-3,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-4-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	1.5143	0.8576	NA	NA
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID	1.0154	1.3393	NA	NA
(2S,3S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLPENTANOIC ACID	2.3637	0.0099	NA	NA
(2S,3S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-3-METHYLPENTANOIC ACID	1.4472	0.9179	NA	NA
(2S,3S,4AS)-2,3,7-TRIHYDROXY-9-METHOXY-4A-METHYL-3,4-DIHYDRO-2H-BENZO[C]CHROMEN-6-ONE	2.2143	0.1597	NA	NA
(2S,3S,4R)-2-(HEXADECANOYLAMINO)-3,4-DIHYDROXYOCTADECYL 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	0.1437	2.2236	NA	NA
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-DIAMINO-2-{[(2R,3R,4R,5S,6R)-3-AMINO-6-(AMINOMETHYL)-4,5-DIHYDROXYOXAN-2-YL]OXY}-6-HYDROXYCYCLOHEXYL]OXY}-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]OXY}OXANE-3,4-DIOL	0.8220	1.3979	NA	NA
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[3-[(2S)-5-KETO-1-METHYL-PYRROLIDIN-2-YL]PYRIDIN-1-IUM-1-YL]TETRAHYDROPYRAN-2-CARBOXYLATE	1.7537	0.6153	NA	NA
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3R,5R,8R,9R,10S,13S,14S)-17-KETO-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID	0.6899	1.6850	NA	NA
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID	1.8938	0.4623	NA	NA
(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID	1.4803	0.8945	NA	NA
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID	1.7141	0.6608	NA	NA
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[4-(7-HYDROXY-4-OXO-4H-CHROMEN-3-YL)PHENOXY]OXANE-2-CARBOXYLIC ACID	0.6902	1.6844	NA	NA
(2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID	1.9975	0.3775	NA	NA
(2S,3S,4S,5R,6S)-6-[(2-CYCLOHEXYL-6-KETO-4-METHYL-1-PYRIDYL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID	1.4867	0.8725	NA	NA
(2S,3S,4S,5R,6S)-6-[2-ETHOXY-4-[2-KETO-2-[[(1S)-3-METHYL-1-(2-PIPERIDINOPHENYL)BUTYL]AMINO]ETHYL]BENZOYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID	0.2142	0.2235	NA	NA
(2S,3S,4S,5R,6S)-6-[[(4R,4AS,7AR,12BS)-4A-HYDROXY-7-KETO-3-METHYL-2,4,5,6,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID	0.8793	1.4928	NA	NA
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID	0.1751	2.1823	NA	NA
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-4-ONE	2.0379	0.3370	NA	NA
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE	2.1384	0.2326	NA	NA
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID	1.0476	1.3264	NA	NA
(2S,4R)-N-[(1S,2S)-2-CHLORO-1-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(METHYLTHIO)TETRAHYDROPYRAN-2-YL]PROPYL]-1-METHYL-4-PROPYL-PYRROLIDINE-2-CARBOXAMIDE	1.6005	0.7471	NA	NA
(2S,4S)-4-CYCLOHEXYLPROLINE	0.6404	1.6043	NA	NA
(2S,4S,5R,6R)-5-ACETAMIDO-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-ACETAMIDO-4,6-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY}-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID	0.3226	2.0321	NA	NA
(2S,4S,5R,6R)-5-ACETAMIDO-2-[(2S,3R,4S,5S,6R)-2-[(1S,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTOXY]-3,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]TETRAHYDROPYRAN-2-CARBOXYLIC ACID	0.2410	2.1065	NA	NA
(2S,4S,5S,6R)-6-METHYLTETRAHYDROPYRAN-2,4,5-TRIOL	1.3905	0.9781	NA	NA
(2S)-5-GUANIDINO-2-(METHYLAMINO)VALERIC ACID	1.1998	1.1632	NA	NA
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID	0.8516	1.5131	NA	NA
(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOL	2.2377	0.1370	NA	NA
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE	1.1205	1.2540	NA	NA
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-DIMETHYLPHENOXY)ACETAMIDO]-4-HYDROXY-1,6-DIPHENYLHEXAN-2-YL]-3-METHYL-2-(2-OXO-1,3-DIAZINAN-1-YL)BUTANAMIDE	1.6146	0.7592	NA	NA
2-SULFANYLBENZOIC ACID	1.6254	0.7493	NA	NA
(2-TERT-BUTYLPHENYL)AMINE	1.8089	0.5122	NA	NA
[3-(1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]AMINE	2.3117	0.0437	NA	NA
3-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-PROPAN-1-ONE	2.2149	0.1597	NA	NA
3-[18-(3-KETO-3-METHOXY-PROPYL)-3,7,12,17-TETRAMETHYL-8,13-DIVINYL-22,23-DIHYDROPORPHIN-2-YL]PROPIONIC ACID METHYL ESTER	1.6825	0.6853	NA	NA
3-[(1E,3E)-3,5-DIMETHYLHEPTA-1,3-DIENYL]-5,6-DIHYDROXY-7-KETO-6-METHYL-2-PYRINDAN-5-CARBOXYLIC ACID METHYL ESTER	1.9977	0.3760	NA	NA
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE	1.8467	0.5278	NA	NA
3-(1-HYDROXY-5-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE	1.2977	1.0467	NA	NA
3-(1-METHYL-2-PIPERIDYL)PYRIDINE	0.0233	2.3494	NA	NA
3-(1-NAPHTHYL)-2-THIOXO-4-IMIDAZOLIDINONE	1.6939	0.6806	NA	NA
3-(2,3-DIKETOINDOLIN-1-YL)PROPIONIC ACID	1.6880	0.6863	NA	NA
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID	0.5470	1.8279	NA	NA
3-(2,5-DIMETHYLPYRROL-1-YL)-2-METHYL-BENZOIC ACID	1.1273	1.2474	NA	NA
3-(2,5-DIMETHYLPYRROL-1-YL)-4-HYDROXY-BENZOIC ACID	1.1702	1.2032	NA	NA
3-(2,6-DIMETHYLMORPHOLINO)-N-PHENYL-PROPIONAMIDE	1.7770	0.5868	NA	NA
3-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL HEXADECANOATE	1.3126	1.0604	NA	NA
3-[2-(DIMETHYLAMINO)ETHYL]-1H-INDOL-4-OL	1.8770	0.4952	NA	NA
3-(2-METHYLPYRAZOL-3-YL)PROPIONIC ACID	2.0727	0.2995	NA	NA
[3-(2-PHENOXYETHOXY)PHENYL]AMINE	1.5265	0.8484	NA	NA
3-(2-PYRIDYL)PROPAN-1-OL	1.0311	1.3269	NA	NA
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID	1.1465	1.2273	NA	NA
3-[[(2S)-AZETIDIN-2-YL]METHOXY]PYRIDINE	1.3812	0.9754	NA	NA
3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACID	2.3581	0.0169	NA	NA
3-(3,5-DIMETHYLPYRAZOL-1-YL)PROPYLAMINE	1.1990	1.1583	NA	NA
3-(3-CARBOXYPROPANOYLAMINO)-4-METHYL-BENZOIC ACID	1.4130	0.9615	NA	NA
3,3-DIETHYL-1H-PYRIDINE-2,4-DIONE	1.0977	1.1843	NA	NA
3,3^-DISULFANEDIYLBIS(2-AMMONIOPROPANOATE)	0.8665	1.5062	NA	NA
3-(3-KETO-2-METHYL-2,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL)PROPIONIC ACID	1.9111	0.4625	NA	NA
3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLE	0.4036	1.9701	NA	NA
3-{3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-2-YL}PROPANOIC ACID	2.2977	0.0716	NA	NA
3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOL-5-OL	0.5895	1.7852	NA	NA
3,4,6,7,8,9-HEXAHYDRO-2H-PYRIMIDO[1,2-A]PYRIMIDINE	0.7148	1.6580	NA	NA
3-(4-AMINO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONE	1.7773	0.5976	NA	NA
3-(4-AMINOPHENYL)-4-METHYL-1H-1,2,4-TRIAZOLE-5-THIONE	0.2975	0.6552	NA	NA
3,4-DIMETHOXYPHENOL	1.6659	0.6984	NA	NA
3-(4-HYDROXY-3-METHOXY-PHENYL)-7-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CHROMONE	0.0666	2.3082	NA	NA
3-(4-HYDROXYANILINO)-5,5-DIMETHYL-CYCLOHEX-2-EN-1-ONE	1.5787	0.7905	NA	NA
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE	0.0178	2.3561	NA	NA
3-(4-NITROPHENYL)PROPANOIC ACID	1.0227	1.1723	NA	NA
3-(4-PHENYL-1-PIPERAZINYL)PROPANE-1,2-DIOL	0.8565	1.5097	NA	NA
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER	0.0483	2.3262	NA	NA
3-(5-{[(3Z)-2-HYDROXY-3H-INDOL-3-YLIDENE]METHYL}-2,4-DIMETHYL-1H-PYRROL-3-YL)PROPANOIC ACID	2.3351	0.0341	NA	NA
3,5,5-TRIMETHYL-4-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]CYCLOHEX-2-EN-1-ONE	0.3056	2.0396	NA	NA
3-(5,6-DIHYDROXYHEPTYL)-4-METHYL-2H-FURAN-5-ONE	1.5334	0.7797	NA	NA
3-(5-CARBETHOXY-2,4-DIMETHYL-1H-PYRROL-3-YL)PROPIONIC ACID	1.3170	0.9687	NA	NA
3,5-DIAMINO-4-METHYL-BENZOIC ACID	2.0920	0.2760	NA	NA
3^,5-DIHYDROXY-4^,6,7-TRIMETHOXYFLAVONE	1.2967	1.0768	NA	NA
3,5-DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE	1.4175	0.9571	NA	NA
3-(5-ISOBUTYL-3,6-DIKETO-PIPERAZIN-2-YL)PROPIONIC ACID	1.2937	1.0763	NA	NA
3,5-LUTIDINE	1.1333	1.2401	NA	NA
3-(5-METHOXY-1H-INDOL-3-YL)PROPANOIC ACID	1.4661	0.9023	NA	NA
3,6,9,12,15-PENTAOXATRICOSAN-1-OL	1.6218	0.7299	NA	NA
3,6-DIMETHYL-1-PROPYL-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLIC ACID	2.1128	0.2345	NA	NA
(3,6-DIMETHYLPYRIDAZIN-4-YL)AMINE	1.8960	0.4664	NA	NA
3,7,11,15-TETRAMETHYLPALMITIC ACID [(2R)-3-[2-AMINOETHOXY(HYDROXY)PHOSPHORYL]OXY-2-(3,7,11,15-TETRAMETHYLHEXADECANOYLOXY)PROPYL] ESTER	0.0307	2.3380	NA	NA
(3-{8,8-DIPROPYL-2-AZASPIRO[4.5]DECAN-2-YL}PROPYL)DIETHYLAMINE	0.0464	2.3280	NA	NA
3,8A-DIMETHYL-5-METHYLENE-4A,6,7,8-TETRAHYDRO-4H-BENZO[F]BENZOFURAN-2-ONE	1.2647	1.1095	NA	NA
3,9-DIMETHOXYPTEROCARPAN	0.3922	1.9677	NA	NA
3-(9H-PYRIDO[3,4-B]INDOL-1-YL)PROPANOIC ACID	1.3646	0.9963	NA	NA
3-ADENIN-9-YLPROPAN-1-OL	1.7329	0.6414	NA	NA
3-ADENIN-9-YLPROPANE-1,2-DIOL	1.3690	0.9989	NA	NA
3ALPHA,17ALPHA-DIHYDROXY-5BETA-PREGNAN-20-ONE	1.5013	0.8737	NA	NA
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID	0.8965	1.4775	NA	NA
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE	0.5035	1.8589	NA	NA
3-AMINO-3-(4-PYRIDYL)PROPIONIC ACID	0.4185	1.9383	NA	NA
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID	1.4181	0.9407	NA	NA
3-AMINO-4-HYDROXY-N-METHYL-BENZENESULFONAMIDE	0.5915	1.2907	NA	NA
3-AMINO-4-METHOXY-N,N-DIMETHYL-BENZENESULFONAMIDE	1.1864	1.1409	NA	NA
3-AMINO-4-METHYLPENTANOIC ACID	0.8076	1.5590	NA	NA
3-AMINO-5,6-DIMETHYL-PYRAZINOIC ACID	0.8744	1.4618	NA	NA
(3-AMINO-5-METHYL-PHENYL)AMINE	1.2220	1.1516	NA	NA
3-AMINOBENZOTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER	0.0618	2.3130	NA	NA
3-AMINO-N-(3-AMINOPHENYL)BENZAMIDE	1.1256	1.2397	NA	NA
3-AMINOPIPERIDINE-1-CARBOXYLIC ACID ALLYL ESTER	1.4604	0.9015	NA	NA
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE	0.5320	1.8214	NA	NA
(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONE	1.4671	0.9050	NA	NA
(3AS,4R,6AR)-2,3,3A,4,5,6A-HEXAHYDROFURO[2,3-B]FURAN-4-OL	1.3905	0.9781	NA	NA
(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL DIACETATE	1.0378	1.3371	NA	NA
(3AS,5AS,9BR)-5A,9-DIMETHYL-3-METHYLENE-3A,4,6,7,8,9B-HEXAHYDROBENZO[G]BENZOFURAN-2,5-QUINONE	1.6474	0.7204	NA	NA
(3AS,8AR)-1,3A,8-TRIMETHYL-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-OL	1.9396	0.4086	NA	NA
(3BETA,12BETA)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE	1.4221	0.9526	NA	NA
(3BETA,6ALPHA,12BETA)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(ALPHA-L-RHAMNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE	0.4669	1.9025	NA	NA
3B-HYDROXY-5-CHOLENOIC ACID	2.2818	0.0926	NA	NA
3-CARBETHOXY-4-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID	1.7533	0.6199	NA	NA
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM	0.4385	1.9270	NA	NA
3-CYCLOHEXYL-1-O-PHENETYL-ISOTHIOUREA	1.4375	0.9367	NA	NA
(3E,11Z,13E)-6-HYDROXY-16-METHYL-1-OXACYCLOHEXADECA-3,11,13-TRIEN-2-ONE	0.1680	2.2056	NA	NA
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE	1.2188	1.1473	NA	NA
3-[(E)-3,4-DIHYDROXY-3,5-DIMETHYL-HEPT-1-ENYL]-7,8-DIHYDROXY-7-METHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE	1.2770	1.0833	NA	NA
(3E,5R,6E,8S,9E,13S,14R)-5-HYDROXY-8-METHOXY-5,9,13,14-TETRAMETHYL-1-OXACYCLOTETRADECA-3,6,9-TRIEN-2-ONE	1.1037	1.2693	NA	NA
3-ETHYL-2,8-DIMETHYL-4-QUINOLONE	1.0961	1.2721	NA	NA
3-ETHYLPIPERAZIN-2-ONE	0.4364	1.9382	NA	NA
3-GUANIDINOPROPANOIC ACID	0.5790	1.7959	NA	NA
3-HEXADEC-15-EN-7-YNYL-4-HYDROXY-5-METHYL-TETRAHYDROFURAN-2-ONE	1.3645	1.0104	NA	NA
[3-HEXADECOXY-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	2.2632	0.1116	NA	NA
3-HYDROXY-1-METHYL-2,3,5,6-TETRAHYDRO-1H-INDOLE-5,6-DIONE	0.2773	2.0805	NA	NA
[3-HYDROXY-2-[(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOYL]OXYPROPYL] (6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOATE	1.6696	0.7050	NA	NA
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.9169	0.4570	NA	NA
3-HYDROXY-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTAN-1-YL}-3,7,12,16-TETRAMETHYL-17-OXOOCTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YLIDENE]-3,5,5-TRIMETHYLCYCLOHEXYL ACETATE	1.3596	1.0154	NA	NA
3-HYDROXY-5-KETO-5-METHOXY-3-METHYL-VALERIC ACID	1.7903	0.5725	NA	NA
3-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER	1.4477	0.9183	NA	NA
3-HYDROXY-L-PROLINE	1.8552	0.5059	NA	NA
3-HYDROXYPROPANE-1,2-DIYL (9Z)BIS-OCTADEC-9-ENOATE	1.7642	0.6106	NA	NA
3-HYDROXYPYRIDINE	1.7574	0.5637	NA	NA
3-IMIDAZOL-1-YLPROPIONIC ACID	1.9319	0.4372	NA	NA
3-IODO-4-PROPARGYLOXY-BENZALDEHYDE	1.1775	1.0407	NA	NA
3-KETO-3-(P-TOLYL)PROPIONIC ACID ETHYL ESTER	1.0923	1.2795	NA	NA
3-KETOCHOLESTEROL	1.9351	0.4396	NA	NA
(3-METHOXY-4-PYRROLIDINO-PHENYL)AMINE	1.0248	1.3310	NA	NA
3-METHOXYPROPYL(7H-PURIN-6-YL)AMINE	1.0051	1.3660	NA	NA
3-METHYL-4-(METHYLAMINO)PHENOL	1.0125	1.2028	NA	NA
3-METHYL-4-PHENYLBUTAN-2-ONE	1.7868	0.5790	NA	NA
(3-METHYL-4-PYRIDYL)AMINE	1.0614	1.2913	NA	NA
(3-METHYL-4-PYRROLIDINO-PHENYL)AMINE	1.1734	1.2014	NA	NA
3-METHYL-7-PROPYL-XANTHINE	1.1003	1.2664	NA	NA
3-METHYLCYCLOPENTADECAN-1-ONE	2.0363	0.3385	NA	NA
3-METHYLDIOXYINDOLE	2.0159	0.3544	NA	NA
3-METHYLHISTIDINE	0.6269	1.7479	NA	NA
3-METHYL-N-(6-METHYL-2-PYRIDYL)BENZAMIDE	1.1789	1.1897	NA	NA
3-METHYLOXOLAN-2-ONE	0.6612	0.7675	NA	NA
3-METHYLXANTHINE	1.0185	1.3563	NA	NA
3-(M-TOLUIDINO)PROPIONITRILE	0.7710	1.5955	NA	NA
3-(N-METHYLANILINO)-2H-FURAN-5-ONE	1.2504	1.1190	NA	NA
3-OXIDANYL-N-[(3S)-2-OXIDANYLIDENEOXOLAN-3-YL]OCTANAMIDE	1.1869	1.1847	NA	NA
3-OXOOCTADECANOIC ACID	1.3137	0.9341	NA	NA
(3-PHENETHOXYPHENYL)AMINE	0.6640	1.7053	NA	NA
3-PHENETHYL-1-(2-PYRIDYL)ISOTHIOUREA	0.7329	1.5577	NA	NA
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID	0.9030	1.4718	NA	NA
3-PHENYL-3-(2-PYRIDYL)PROPIONIC ACID	2.0813	0.2937	NA	NA
3-(PIPERIDIN-2-YL)PYRIDINE	1.1985	1.1757	NA	NA
3-PIPERIDYL(PYRROLIDINO)METHANONE	1.6451	0.7221	NA	NA
3-(PROPANOYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE	1.4910	0.8748	NA	NA
3-(PYRROLIDIN-2-YL)PYRIDINE	0.3969	1.9766	NA	NA
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	0.2861	2.0886	NA	NA
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	0.3463	2.0272	NA	NA
(3R)-3-(3-HYDROXY-3-METHYL-BUTANOYL)OXY-4-(TRIMETHYLAMMONIO)BUTYRATE	0.1822	2.1926	NA	NA
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	0.6819	1.6879	NA	NA
(3R)-3-(3-HYDROXYHEXADECANOYLOXY)-4-(TRIMETHYLAMMONIO)BUTYRATE	0.1782	2.1967	NA	NA
(3R)-3-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE	0.5165	1.8583	NA	NA
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	0.8391	1.5358	NA	NA
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE	1.5064	0.8667	NA	NA
(3R,3AS,6AR)-1,2,3,3A,4,5,6,6A-OCTAHYDROCYCLOPENTA[C]PYRROLE-3-CARBOXYLIC ACID	1.3297	0.8707	NA	NA
(3R)-3-[(Z)-3-HYDROXYOCTADEC-9-ENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE	0.6474	1.7275	NA	NA
(3R,4R)-3-HYDROXY-3,4-DIVANILLYL-TETRAHYDROFURAN-2-ONE	0.5861	1.7882	NA	NA
(3R,4R,4AR,6AR,6BS,8AR,12AR,14BR)-3-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4-CARBOXYLIC ACID	1.1314	1.2436	NA	NA
(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)OXANE-2,4,5-TRIOL	0.3646	2.0038	NA	NA
(3R,4S,5R,6R)-2-[(E,2S,3R)-2-AMINO-3-HYDROXY-OCTADEC-4-ENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	1.2951	1.0423	NA	NA
(3R,4S,5S,6S)-6-CARBOXY-N-[2-(DIPHENYLMETHOXY)ETHYL]-3,4,5-TRIHYDROXY-N,N-DIMETHYLOXAN-2-AMINIUM	2.3132	0.0618	NA	NA
(3R,5R)-3,5-DIHYDROXY-7-[2-ISOPROPYL-4,5-DIPHENYL-3-(PHENYLCARBAMOYL)PYRROL-1-YL]ENANTHIC ACID	0.7689	1.6060	NA	NA
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE	1.2101	1.1594	NA	NA
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	2.2377	0.1367	NA	NA
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-DIHYDROXYETHYL]-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE	0.5410	1.7793	NA	NA
(3R,5R,8S,9S,10S,13S,14S,17S)-3-HYDROXY-17-(2-HYDROXYACETYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE	0.7287	1.6439	NA	NA
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID	2.3365	0.0384	NA	NA
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	0.5334	1.8204	NA	NA
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	1.5439	0.8311	NA	NA
(3S,10S,13R,14R,17R)-17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,7,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL	0.8724	1.4995	NA	NA
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-DIMETHYLHEX-4-ENYL]-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL	0.0358	2.3321	NA	NA
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID	1.2106	1.1609	NA	NA
(3S)-3,7-DIAMINOHEPTANOIC ACID	1.1634	1.2114	NA	NA
(3S)-3-AMINO-3-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID	0.9163	1.4531	NA	NA
(3S,4R)-3-(CARBOXYMETHYL)-4-(PROP-1-EN-2-YL)-L-PROLINE	1.8781	0.4963	NA	NA
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE	0.0577	2.3140	NA	NA
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE	0.5420	1.8328	NA	NA
(3S)-5-[(1S,8AR)-4-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID	1.9730	0.3981	NA	NA
(3S,5R)-3-OXIDANYL-5-PYRIDIN-3-YL-PYRROLIDIN-2-ONE	1.8663	0.4917	NA	NA
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-DIMETHYLHEXYL]-3,5-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE	0.0258	2.3409	NA	NA
(3S,5R,8S,9S,10S,13S,14S,17R)-17-GLYCOLOYL-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE	2.2645	0.1101	NA	NA
(3S,5R)-PIPERIDINE-3,4,5-TRIOL	0.2825	2.0901	NA	NA
(3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-HYDROXY-5,7,9,11-TETRAMETHYL-13-VINYL-2-OXA-18-AZAHEXACYCLO[19.2.2.13,10.116,19.04,9.014,27]HEPTACOSA-1(24),11,21(25),22-TETRAENE-15,17-QUINONE	1.1427	1.2323	NA	NA
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE	0.7865	1.5829	NA	NA
(3S,5Z)-5-[(2Z)-2-[(7AR)-7A-METHYL-1-(6-METHYL-6-OXIDANYL-HEPTAN-2-YL)-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXANE-1,3-DIOL	1.6627	0.7110	NA	NA
(3S,6S,9S,15S,18S)-3,9-DIISOBUTYL-6-ISOPROPYL-15-METHYLOL-1,4,7,10,13,16-HEXAZABICYCLO[16.3.0]HENEICOSANE-2,5,8,11,14,17-TRIQUINONE	1.4042	0.9597	NA	NA
(3S,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-17-[(1S)-1-OXIDANYLETHYL]-1,2,3,4,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	1.6905	0.6777	NA	NA
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-HYDROXY-1,5-DIMETHYL-HEXYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL	0.5302	1.8419	NA	NA
(3S,8S,9S,10R,13S,14S,17S)-10,13-DIMETHYL-17-[(2S)-2-OXIDANYLHEX-5-YN-2-YL]-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL	1.2663	1.1086	NA	NA
3-SUCCINIMIDOBENZOIC ACID	1.6883	0.6862	NA	NA
3-SUCCINOYLPYRIDINE	0.4841	1.8773	NA	NA
3-[(Z)-2-(1-METHYLPYRIDIN-1-IUM-4-YL)VINYL]-1H-INDOLE	2.2472	0.1150	NA	NA
(3Z)-3-[[5-(1,1-DIMETHYLALLYL)-1H-IMIDAZOL-4-YL]METHYLENE]-6-ISOPROPYL-PIPERAZINE-2,5-QUINONE	0.6594	1.7150	NA	NA
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE	0.3784	1.9965	NA	NA
4-[1-CYCLOHEXYL-2-(PIPERIDIN-2-YL)ETHYL]CYCLOHEXAN-1-OL	0.2264	2.1486	NA	NA
4-[(1E)-3-HYDROXYPROP-1-EN-1-YL]-2,6-DIMETHOXYPHENOL	0.3932	1.9667	NA	NA
4-(1H-INDOL-3-YL)-1-MORPHOLINO-BUTAN-1-ONE	1.9940	0.3406	NA	NA
4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-2-METHOXYPHENOL	2.1152	0.2386	NA	NA
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL	0.3577	0.3731	NA	NA
4-[(1R,2S)-2-AMINO-1-HYDROXYPROPYL]BENZENE-1,2-DIOL	1.7335	0.6404	NA	NA
4-[2-[[1-[2-(4-CARBOXYBUTYLAMINO)PHENYL]-3-METHYLBUTYL]AMINO]-2-OXOETHYL]-2-ETHOXYBENZOIC ACID	0.7006	1.6666	NA	NA
4-[2-[(1R,4AS,5R,8AS)-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL]-2H-FURAN-5-ONE	0.5897	1.7136	NA	NA
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE	1.1037	1.2693	NA	NA
4-[2-[(1R,5R,8AS)-5,8A-DIMETHYL-2-METHYLENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE	1.1733	1.1993	NA	NA
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID	1.1530	1.2182	NA	NA
4-(2,5-DIMETHYLPHENYL)-4-KETO-BUTYRIC ACID	1.8449	0.5295	NA	NA
4-(2-AMINO-1-HYDROXYETHYL)PHENOL	1.3726	1.0000	NA	NA
4-[(2-CARBOXYETHYL)AMINO]BUTANOIC ACID	1.0297	1.3442	NA	NA
[4-(2-CYCLOHEXYLETHOXY)PHENYL]AMINE	0.3636	1.9917	NA	NA
4-[[2-[(E)-3-HYDROXYBUT-1-ENYL]-5-KETO-TETRAHYDROFURAN-3-YL]AMINO]BENZALDEHYDE	1.1382	1.2216	NA	NA
4-(2-FURYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER	0.6389	1.7347	NA	NA
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE	0.7919	1.5830	NA	NA
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID	2.3094	0.0655	NA	NA
4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL	1.4757	0.8589	NA	NA
4-(2-KETOOXAZOLIDIN-3-YL)BENZAMIDE	2.1837	0.1905	NA	NA
4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDE	1.5024	0.8725	NA	NA
4-(2-PHENOXYETHOXY)ANILINE	1.2406	1.1321	NA	NA
4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZALDEHYDE	1.1161	1.2581	NA	NA
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL	0.8881	1.4810	NA	NA
4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE	1.0722	1.2910	NA	NA
4-[3-[2-(DIMETHYLAMINO)-2-OXOETHYL]-6-METHYL-2-IMIDAZO[1,2-A]PYRIDINYL]BENZOIC ACID	1.2976	1.0773	NA	NA
[4-(3,5-DIMETHYLPYRAZOL-1-YL)PHENYL]AMINE	0.1184	2.2558	NA	NA
4-(3-BROMO-4-HYDROXY-5-METHOXY-PHENYL)-5-KETO-2-METHYL-4,6,7,8-TETRAHYDRO-1H-QUINOLINE-3-CARBOXYLIC ACID 2-METHOXYETHYL ESTER	0.9472	1.4257	NA	NA
4-(3-CHLORO-4-FLUORO-ANILINO)-6-(3-MORPHOLINOPROPOXY)QUINAZOLIN-7-OL	1.7285	0.6463	NA	NA
4-[3-HEXYL-2,5-DIKETO-4-(2-KETO-2-METHOXY-ETHYL)-3-PYRROLIN-1-YL]BUTYRIC ACID	1.4667	0.8982	NA	NA
4-(3-HEXYL-2,5-DIKETO-4-METHYL-3-PYRROLIN-1-YL)BUTYRAMIDE	1.0254	1.2670	NA	NA
4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID	2.2942	0.0773	NA	NA
4-(3-METHOXY-4-NITRO-PHENYL)MORPHOLINE	1.0172	1.3224	NA	NA
[4-[4-(4-METHYLPIPERAZINO)PIPERIDINO]PHENYL]AMINE	1.6607	0.7107	NA	NA
4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL ACETATE	2.2512	0.1238	NA	NA
[4-(4-AMINO-3,5-DIMETHYL-PHENYL)-2,6-DIMETHYL-PHENYL]AMINE	1.1865	1.1885	NA	NA
4-(4-AMINOPHENYL)MORPHOLIN-3-ONE	1.5281	0.8455	NA	NA
4-[(4-BUTYL-3,5-DIOXO-1,2-DIPHENYLPYRAZOLIDIN-4-YL)METHOXY]-4-OXOBUTANOIC ACID	2.0215	0.3268	NA	NA
4-[[4-(DIETHYLAMINO)BENZYLIDENE]AMINO]BENZOIC ACID	1.1321	1.2410	NA	NA
4-(4-METHYLPIPERAZINO)BUTYRIC ACID	0.3458	2.0174	NA	NA
4-(4-METHYLPIPERAZINO)BUTYRIC ACID ETHYL ESTER	1.3504	0.9906	NA	NA
4-(4-PIPERIDYL)-1-PYRROLIDINOSULFONYL-PIPERIDINE	1.1745	1.1922	NA	NA
4-(4-PROPAN-2-YL-1-PIPERAZINYL)PHENOL	1.4861	0.8834	NA	NA
4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER	1.7935	0.5309	NA	NA
4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLIC ACID ETHYL ESTER	1.0587	1.2518	NA	NA
4,5,6-TRIMETHYL-2-SULFANYL-PYRIDINE-3-CARBONITRILE	2.1489	0.2254	NA	NA
4,5,7-TRIMETHYL-1,4,6,7-TETRAHYDROPYRROLO[3,2-C]PYRIDINE	1.2287	1.1433	NA	NA
4-[6-(4-HYDROXYPHENYL)-1,2,4,5-TETRAZIN-3-YL]PHENOL	0.0470	2.3241	NA	NA
4,6-CHOLESTADIENONE	0.9052	1.4648	NA	NA
4,9A-DIMETHYL-6,7-DIMETHYLOL-2,7,8,9-TETRAHYDRO-1H-BENZOCYCLOHEPTEN-3-ONE	1.4934	0.8704	NA	NA
4-(9H-BETA-CARBOLIN-1-YLMETHYL)-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLIC ACID METHYL ESTER	1.1579	1.2137	NA	NA
4-ACETAMIDOBUTANOIC ACID	1.2107	1.1172	NA	NA
4-ACETAMIDO-N-(4-NITROPHENYL)BUTYRAMIDE	0.7953	1.4866	NA	NA
4-ACETAMIDOPHENYL 2-(DIETHYLAMINO)ACETATE	1.9763	0.3857	NA	NA
4-(ACETOACETYLAMINO)BENZOIC ACID ETHYL ESTER	0.8108	1.5567	NA	NA
4-ACETOXY-8-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTEN-1-YL]CAPRYLIC ACID	1.3955	0.9698	NA	NA
4-(ALLYLAMINO)BENZOIC ACID	1.3532	0.9852	NA	NA
4-AMINO-1-[(2R,3R,4R,5R)-3-FLUORO-4-HYDROXY-3-METHYL-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE	1.5215	0.8478	NA	NA
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE	1.0930	1.2777	NA	NA
4-AMINO-1-METHYL-1,2-DIHYDROPYRIMIDIN-2-ONE	0.8065	1.5638	NA	NA
4-AMINO-1-METHYL-3-N-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE	1.2606	1.1112	NA	NA
4-AMINO-1-METHYL-CHROMENO[3,4-C]PYRIDIN-5-ONE	1.1606	1.1979	NA	NA
4-AMINO-2-ISOPROPYL-5-METHYL-PHENOL	2.0648	0.3047	NA	NA
4-AMINO-2-METHYL-BENZAMIDE	0.5747	1.7747	NA	NA
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE	0.1053	2.2581	NA	NA
[4-AMINO-6-[(3,5-DIMETHYLPIPERIDINO)METHYL]-S-TRIAZIN-2-YL]-DIMETHYL-AMINE	1.2259	1.1425	NA	NA
[4-AMINO-6-(CHLOROMETHYL)-S-TRIAZIN-2-YL]-(2,4-DIMETHYLPHENYL)AMINE	2.3571	0.0179	NA	NA
4-AMINOBUTYL-(2-NITROPHENYL)AMINE	1.1916	1.1771	NA	NA
4-AMINOBUTYRIC ACID ETHYL ESTER	2.3508	0.0241	NA	NA
[4-(AMINOMETHYL)PHENYL]METHANOL	0.4021	1.9726	NA	NA
4-AMINO-N-(2,4-DIFLUOROPHENYL)BENZENESULFONAMIDE	0.6135	1.7614	NA	NA
4-AMINO-N-METHYL-N-PHENYL-BENZENESULFONAMIDE	2.2486	0.1261	NA	NA
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ALLYL ESTER	1.4832	0.8890	NA	NA
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ETHYL ESTER	1.0109	1.2299	NA	NA
4-AMINOPYRIMIDINE-5-CARBONITRILE	0.0239	2.3486	NA	NA
(4AR,5R,6AS,6BR,10S,12AR)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-6-[[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-5-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID	0.8217	1.5531	NA	NA
(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID	1.3090	1.0534	NA	NA
(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID	2.1943	0.1799	NA	NA
(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID	1.1208	1.2541	NA	NA
(4AS,7AS)-6-METHYL-1,2,3,4,4A,5,7,7A-OCTAHYDROPYRROLO[3,4-B]PYRIDINE	1.4781	0.8893	NA	NA
(4AS,7R)-7-ISOPROPENYL-1,4A-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-ONE	1.1249	1.2499	NA	NA
(4-AZANYLPIPERIDIN-1-YL)-CYCLOPROPYL-METHANONE	1.3884	0.9654	NA	NA
[4-(AZEPAN-1-YL)PHENYL]AMINE	0.5927	1.7299	NA	NA
4-BROMOPIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER	0.8102	1.5618	NA	NA
(4BS,6S)-6-METHOXY-1,4,6,7,9,10,12,13-OCTAHYDRO-3H,5H-PYRANO[4^,3^:3,4]PYRIDO[2,1-I]INDOL-3-ONE	1.8492	0.5256	NA	NA
4-BUTYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER	1.0767	1.2976	NA	NA
[4-(CARBAMIMIDOYLSULFANYL)BUTYL]DIMETHYLAMINE	1.3149	0.9597	NA	NA
(4-CHLORO-5,6-DIMETHYL-PYRIMIDIN-2-YL)AMINE	2.3121	0.0628	NA	NA
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID	1.3566	1.0024	NA	NA
4-(CYCLOPENTOXY)-3-METHOXY-BENZALDEHYDE	0.9231	1.4518	NA	NA
4-DECYLPYRIDINE	1.5640	0.7942	NA	NA
(4E,6E)-3-(4-FORMYLANILINO)-8-HYDROXY-OCTA-4,6-DIENOIC ACID	1.5126	0.8617	NA	NA
(4E)-9-(1,1-DIMETHYLALLYL)-4-[[5-(1,1-DIMETHYLALLYL)-1H-IMIDAZOL-4-YL]METHYLENE]-2,5,16-TRIAZATETRACYCLO[7.7.0.02,7.010,15]HEXADECA-10,12,14-TRIENE-3,6-QUINONE	0.6594	1.7150	NA	NA
4-ETHOXYANILINE	1.3439	1.0230	NA	NA
(4-ETHYLBENZYL)-METHYL-AMINE	0.0133	2.3521	NA	NA
(4-FLUORO-4-PIPERIDYL)METHANOL	1.0089	1.3490	NA	NA
4-FLUORO-N-P-PHENETYL-BENZENESULFONAMIDE	1.8024	0.5479	NA	NA
(4-FLUOROTETRAHYDROPYRAN-4-YL)METHYLAMINE	1.1163	1.2550	NA	NA
4-GUANIDINOBUTANOIC ACID	1.3924	0.9801	NA	NA
4-HYDROXY-2,6-DIMETHYL-BENZALDEHYDE	0.4242	1.9125	NA	NA
4-HYDROXY-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-4,5,5-TRIMETHYL-OXAZOLIDIN-2-ONE	0.4470	1.9263	NA	NA
4-HYDROXY-3-METHOXY-BENZOIC ACID [(Z)-2-CYANO-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-2-ENYL] ESTER	0.2654	2.1080	NA	NA
4-HYDROXY-5-[2-[(E)-3-HYDROXYPROP-1-ENYL]-4-METHYL-PHENYL]-3-METHYL-HEXAN-2-ONE	0.6902	1.6808	NA	NA
4-HYDROXYBENZOIC ACID 2-MORPHOLINOETHYL ESTER	0.3149	2.0601	NA	NA
4-HYDROXYQUINOLIN-2(1H)-ONE	0.8520	1.5167	NA	NA
4-ISOPROPYL-N-(4-MORPHOLINOPHENYL)BENZAMIDE	1.4393	0.9164	NA	NA
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID	1.7563	0.6167	NA	NA
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER	1.5032	0.8716	NA	NA
4-KETO-4-[3-METHYL-5-(5,6,7-TRIHYDROXY-1,2,4A,5-TETRAMETHYL-DECALIN-1-YL)PENTOXY]BUTYRIC ACID	1.5749	0.7939	NA	NA
4-KETO-5,8-DIMETHYL-1H-QUINOLINE-3-CARBOXYLIC ACID	1.3293	1.0308	NA	NA
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID	1.0556	1.3191	NA	NA
4-KETOPIMELIC ACID	1.4356	0.9054	NA	NA
4-METHOXY-2,6-DIMETHYL-PHENOL	0.3153	1.9542	NA	NA
4-METHOXY-2-[(E)-STYRYL]-2,3-DIHYDROPYRAN-6-ONE	2.0896	0.2852	NA	NA
4-METHOXY-3,5-DIMETHYL-BENZOIC ACID	0.7271	1.4381	NA	NA
4-METHOXYISOCARBOSTYRIL	1.5968	0.7700	NA	NA
4-METHYL-1H-BENZIMIDAZOLE	1.5489	0.7388	NA	NA
4-METHYL-1H-BENZIMIDAZOLE-2-THIOL	0.9382	1.4357	NA	NA
4-METHYL-1-PHENYL-PENTAN-3-ONE	0.9761	1.3855	NA	NA
4-METHYL-4-OXIDO-PIPERAZIN-4-IUM-1-CARBOXYLIC ACID [(7S)-6-(5-CHLORO-2-PYRIDYL)-5-KETO-7H-PYRROLO[3,4-B]PYRAZIN-7-YL] ESTER	0.3703	1.9988	NA	NA
[4-METHYL-5-(1-METHYLIMIDAZOL-2-YL)THIAZOL-2-YL]AMINE	0.9635	1.4095	NA	NA
4-METHYL-5,6,7,8-TETRAHYDROQUINOLINE-8-CARBOXIMIDOTHIOIC ACID	0.5610	1.8103	NA	NA
4-METHYL-6,7,8,9-TETRAHYDROPYRANO[3,2-G]QUINOLIN-2-ONE	1.4241	0.9328	NA	NA
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL	1.9577	0.4159	NA	NA
4-(METHYLAMMONIO)-4-(3-PYRIDYL)BUTYRATE	1.9651	0.3851	NA	NA
4-METHYLPIPECOLINIC ACID	0.3901	1.9689	NA	NA
4-METHYLPIPERIDINE-1-CARBOXAMIDINE	2.0155	0.2951	NA	NA
4-METHYLPYRIDINE	1.1763	1.1987	NA	NA
4-NITRO-N-(1-PHENYLETHYL)BENZAMIDE	1.4332	0.9399	NA	NA
4-PHENOXYBUTYLAMINE	0.2476	2.1237	NA	NA
4-(PHENYLAMINO)PHENOL	1.2325	1.1233	NA	NA
4-PHENYLMORPHOLINE	0.9113	1.4520	NA	NA
4-PIPERIDINOBUTYLAMINE	0.6102	1.7640	NA	NA
4-PIPERIDYL(PYRROLIDINO)METHANONE	0.6379	1.7299	NA	NA
4-PYRIDOXIC ACID	0.8563	1.5187	NA	NA
4-QUINOXALIN-2-YLBUTANE-1,2,3-TRIOL	1.3942	0.9764	NA	NA
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER	1.4520	0.9229	NA	NA
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-HYDROXY-6,7-DIKETO-10,13-DIMETHYL-2,3,4,5,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID	1.2367	1.1313	NA	NA
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER	1.1815	1.1935	NA	NA
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID	0.3231	2.0506	NA	NA
(4R,4AR,7AR,12BS)-9-METHOXY-2,3,4,4A,5,6,7A,13-OCTAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-ONE	1.3055	1.0478	NA	NA
(4R,4AS,7AR,12BS)-3-METHYL-1,2,4,5,6,7,7A,13-OCTAHYDRO-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-4A,7,9-TRIOL	2.0155	0.3593	NA	NA
(4S)-4-AMINO-2,2-DIMETHYL-GLUTARIC ACID	0.3166	2.0572	NA	NA
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}BUTANOIC ACID	1.2236	1.1468	NA	NA
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}BUTANOIC ACID	0.9436	0.7340	NA	NA
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}BUTANOIC ACID	0.8640	1.5097	NA	NA
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID	0.8924	1.4820	NA	NA
(4S)-4-AMINO-5-[[(1S)-1-[[(1S)-1-CARBOXY-2-PHENYL-ETHYL]CARBAMOYL]-2-METHYL-PROPYL]AMINO]-5-KETO-VALERIC ACID	0.7805	1.5931	NA	NA
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID	0.4656	1.9066	NA	NA
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID	1.6936	0.6811	NA	NA
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE	0.3204	2.0533	NA	NA
5-[[1-(2-AMINOCARBONYLPYRROLIDIN-1-YL)-3-(1H-IMIDAZOL-5-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]AMINO]-4-AZANYL-5-OXIDANYLIDENE-PENTANOIC ACID	1.5087	0.8639	NA	NA
5-(1-ADAMANTYLMETHYLAMINO)PENTYL-TRIMETHYL-AMMONIUM	1.0133	1.3617	NA	NA
5-[(2,4-DIFLUOROPHENOXY)METHYL]FURFURAL	1.4081	0.9499	NA	NA
5-(2,5-DIKETOTETRAHYDROFURAN-3-YL)-7-METHYL-3A,4,5,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONE	1.1225	1.2463	NA	NA
5-(2-CARBAMOYLPYRROLIDINO)-5-KETO-4-(PYROGLUTAMOYLAMINO)VALERIC ACID	0.2994	2.0726	NA	NA
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE	1.7961	0.5775	NA	NA
5-(2-KETO-1,3,3A,4,6,6A-HEXAHYDROTHIEN[3,4-D]IMIDAZOL-4-YL)VALEROHYDRAZIDE	1.1962	1.1788	NA	NA
5-[(2S,4R)-4-HYDROXY-5-KETO-1-METHYL-PYRROLIDIN-2-YL]NICOTINIC ACID	1.4447	0.9268	NA	NA
5-[(3S,5R,10S,13R,14S,17R)-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]PYRAN-2-ONE	1.7591	0.6153	NA	NA
5-(4-ACETOXY-3-HYDROXY-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID	1.5420	0.8290	NA	NA
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE	1.4262	0.9488	NA	NA
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE	1.3715	1.0035	NA	NA
5-[(5-CARBETHOXY-3-ETHYL-4-METHYL-1H-PYRROL-2-YL)METHYL]-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER	0.9724	1.4022	NA	NA
5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACID	1.9806	0.3927	NA	NA
5-(5-HYDROXY-3-METHYLOL-PENTYL)-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID	1.4348	0.9398	NA	NA
5-[({[5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYLPYRIDIN-3-YL]METHYL}DISULFANYL)METHYL]-4-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL	0.1433	2.2200	NA	NA
[5-(6-AMINOPURIN-9-YL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]METHYL [5-(4-AZANYL-2-OXIDANYLIDENE-PYRIMIDIN-1-YL)-2-(HYDROXYMETHYL)-4-OXIDANYL-OXOLAN-3-YL] HYDROGEN PHOSPHATE	0.8813	1.4930	NA	NA
5-(6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL)-2-METHYL-VALERIC ACID	1.4041	0.9709	NA	NA
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE	0.0356	2.3363	NA	NA
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)CHROMONE	0.6222	1.7380	NA	NA
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-6-(3,4,5-TRIHYDROXYOXAN-2-YL)-4H-CHROMEN-4-ONE	0.1823	2.1923	NA	NA
(5,7-DIMETHYL-4H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINE	1.1902	1.1811	NA	NA
5,7-DIMETHYLQUINOLIN-8-OL	1.1232	1.2231	NA	NA
5-(7-KETO-1,2,4A,5-TETRAMETHYL-3,4,8,8A-TETRAHYDRO-2H-NAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID	1.0467	1.3271	NA	NA
5,8,14-TRIAZATETRACYCLO[10.3.1.02,11.04,9]HEXADECA-2,4,6,8,10-PENTAENE	0.7061	1.6678	NA	NA
5-[(8AS)-3-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-4H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID	0.8734	1.4997	NA	NA
5A-(ACETOXYMETHYL)-9-HYDROXY-1-ISOPROPENYL-5B,8,8,11A-TETRAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID	1.7537	0.6175	NA	NA
5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONE	2.3159	0.0582	NA	NA
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL	1.2121	1.1627	NA	NA
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL	0.3492	2.0254	NA	NA
5-ALPHA-DIHYDROTESTOSTERONE GLUCURONIDE	0.4653	1.9096	NA	NA
5ALPHA-PREGN-2-EN-20-ONE	1.5538	0.8212	NA	NA
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE	1.3645	1.0104	NA	NA
5ALPHA-PREGNANE-3,20-DIONE	0.5839	1.7903	NA	NA
5ALPHA-TETRAHYDROCORTICOSTERONE	0.5567	1.8172	NA	NA
5-AMINO-1,3,6-TRIMETHYL-BENZIMIDAZOL-2-ONE	1.1982	1.1518	NA	NA
5-AMINO-LEVULINIC ACID	1.8235	0.5355	NA	NA
5-AMINOOXINDOLE	1.5043	0.8247	NA	NA
5-AMINOPENTAN-1-OL	1.6300	0.6089	NA	NA
5-AMINOPENTANOIC ACID	0.4346	1.9380	NA	NA
5-AMMONIOCYCLOHEXA-1,3-DIENE-1-CARBOXYLATE	1.4282	0.9047	NA	NA
5-ANDROSTENETRIOL	2.0517	0.3192	NA	NA
(5BETA,11BETA)-11,21-DIHYDROXYPREGNANE-3,20-DIONE	1.5665	0.8084	NA	NA
5BETA-DIHYDROTESTOSTERONE	2.2329	0.1419	NA	NA
5-BUTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID	1.1990	1.0414	NA	NA
5-BUTYL-2-(ETHYLAMINO)-6-METHYLPYRIMIDIN-4(1H)-ONE	2.0141	0.3406	NA	NA
5-BUTYL-2-(ETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIMETHYLSULFAMATE	0.5460	1.8146	NA	NA
[5-CHLORO-2-(4-CHLOROPHENOXY)PHENYL]AMINE	0.2055	2.1475	NA	NA
5-(CHLOROMETHYL)-2-METHYL-4-METHYLOL-PYRIDIN-3-OL	1.0561	1.3111	NA	NA
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE	1.1219	1.2530	NA	NA
(5E)-3-ALLYL-5-(1-METHYL-2-PYRIDYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE	1.9422	0.4129	NA	NA
(5E)-4,7,8-TRIHYDROXY-2-(2-HYDROXYPENTYL)-9,9-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-OXECIN-10-ONE	0.4040	1.9709	NA	NA
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE	2.0799	0.2929	NA	NA
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE	0.6564	1.7065	NA	NA
[5-(ETHOXYMETHYL)-2-METHYL-PYRIMIDIN-4-YL]AMINE	0.5794	1.7909	NA	NA
5-ETHYL-5-ISOPROPYL-HYDANTOIN	0.8522	0.8359	NA	NA
5-GLUTAMYL-ALANINE	0.4278	1.9270	NA	NA
5-HYDROXY-2,2,6,6-TETRAMETHYL-4-[3-METHYL-1-(2,4,6-TRIHYDROXY-3-ISOBUTYRYL-PHENYL)BUTYL]CYCLOHEX-4-ENE-1,3-QUINONE	2.2081	0.1656	NA	NA
5-HYDROXY-2,3,3A,4,5,7A-HEXAHYDRO-1H-ISOINDOLE-1,3-DIONE	1.7369	0.6287	NA	NA
5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONE	0.2984	2.0763	NA	NA
5-HYDROXY-2-METHYL-1H-INDOLE-3-CARBOXYLIC ACID ISOPROPYL ESTER	1.9380	0.4254	NA	NA
5-HYDROXY-3^,4^,5^,6,7,8-HEXAMETHOXYFLAVONE	0.5575	1.8172	NA	NA
5-HYDROXY-3-(4-HYDROXYPHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CHROMONE	1.0389	1.3360	NA	NA
5-HYDROXY-5,9-DIMETHYL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-14-CARBOXYLIC ACID	1.6926	0.6756	NA	NA
5-HYDROXYLYSINE	1.6973	0.6735	NA	NA
5-(HYDROXYMETHYL)-2,4-DIMETHYLPYRIDIN-3-OL	1.3073	1.0635	NA	NA
5-(HYDROXYMETHYL)-4-(METHOXYMETHYL)-2-METHYLPYRIDIN-3-OL	0.6393	1.7176	NA	NA
5-HYDROXYNICOTINIC ACID	1.2597	1.1087	NA	NA
5-HYDROXYPIPERIDINE-1,3-DICARBOXYLIC ACID O1-TERT-BUTYL ESTER O3-METHYL ESTER	1.9504	0.4226	NA	NA
5-KETO-1-MESITYL-PYRROLIDINE-3-CARBOXYLIC ACID	0.9235	1.4495	NA	NA
5-METHOXY-2-METHYL-1H-INDOLE	1.5742	0.6921	NA	NA
5-METHYL-1-PROPYL-PYRAZOLE-4-CARBALDEHYDE	2.0629	0.2734	NA	NA
5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID	0.4261	1.9281	NA	NA
(5-METHYL-2-PYRROL-1-YL-PHENYL)AMINE	0.3103	2.0631	NA	NA
5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONE	0.6616	1.7128	NA	NA
5-METHYLCYTOSINE	1.0932	1.2772	NA	NA
5-METHYLNICOTINIC ACID METHYL ESTER	0.4336	1.9220	NA	NA
5-METHYLPICOLINIC ACID	1.1713	1.1672	NA	NA
[5-(M-TOLYL)-1,3,4-OXADIAZOL-2-YL]AMINE	0.8306	1.5413	NA	NA
5-PHENYL-1,2-OXAZOL-3-OL	1.6438	0.7185	NA	NA
5-PROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID	2.0797	0.2924	NA	NA
5-(P-TOLYL)-1H-PYRAZOLE-4-CARBALDEHYDE	1.1652	1.2043	NA	NA
(5S)-5-(1-HYDROXY-1-METHYL-ETHYL)-2-METHYL-CYCLOHEX-2-EN-1-ONE	1.0736	1.3014	NA	NA
(5~{S})-6-[6-[(1~{E},3~{R},5~{Z})-3-HYDROXYUNDECA-1,5-DIENYL]-2-PYRIDYL]HEXANE-1,5-DIOL	1.0880	1.2863	NA	NA
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-17-[(1R)-4-HYDROXY-1-METHYL-BUTYL]-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE	1.9487	0.4257	NA	NA
(5S,7S)-10,10-DIMETHYL-3LAMBDA6-THIA-4-AZATRICYCLO[5.2.1.01,5]DECANE 3,3-DIOXIDE	0.9564	1.2820	NA	NA
(5S,8AR)-5,8A-DIMETHYL-3-METHYLENE-5,6,7,8,9,9A-HEXAHYDRO-3AH-BENZO[F]BENZOFURAN-2-ONE	1.5297	0.8434	NA	NA
(5S,8S,9S,10S,11S,13S,14S,17R)-17-GLYCOLOYL-11,17-DIHYDROXY-10,13-DIMETHYL-2,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-ONE	1.5759	0.7921	NA	NA
5-(TRIMETHYLAMMONIO)VALERATE	1.5586	0.8071	NA	NA
5-UREIDOVALERIC ACID	0.3678	2.0017	NA	NA
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID	1.0498	1.3251	NA	NA
(5Z,8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-5,8,11-TRIENOIC ACID METHYL ESTER	1.6785	0.6958	NA	NA
(5Z,8Z,11Z,14Z,16S)-16-HYDROXYICOSA-5,8,11,14-TETRAENOIC ACID	1.6681	0.7006	NA	NA
(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOIC ACID METHYL ESTER	1.3951	0.9798	NA	NA
5Z,8Z,11Z,14Z-EICOSATETRAENEDIOIC ACID	1.4157	0.9539	NA	NA
(5Z,8Z,11Z,14Z)-N-(2-KETO-4-METHYL-CHROMEN-7-YL)EICOSA-5,8,11,14-TETRAENAMIDE	2.1550	0.2191	NA	NA
(5Z,8Z,11Z,14Z)-N-(4-HYDROXYPHENYL)EICOSA-5,8,11,14-TETRAENAMIDE	0.5470	1.8280	NA	NA
(5Z,8Z,11Z)-EICOSA-5,8,11-TRIENOIC ACID METHYL ESTER	1.3730	1.0019	NA	NA
6-(1,2-DIHYDROXY-2-METHYL-PROPYL)-9,10-DIHYDROXY-1,2,8,14,18,18-HEXAMETHYL-5-OXAPENTACYCLO[11.8.0.02,10.04,9.014,19]HENEICOSAN-17-ONE	1.9561	0.4187	NA	NA
6-[(1R,2R,3S,5S)-2-[(Z)-4-CARBOXYBUT-2-ENYL]-3,5-DIHYDROXY-CYCLOPENTYL]-4-KETO-HEXANOIC ACID	1.7916	0.5833	NA	NA
6-{(1S,5S)-4-OXO-5-[(2Z)-PENT-2-EN-1-YL]CYCLOPENT-2-EN-1-YL}HEXANOIC ACID	1.5315	0.8256	NA	NA
6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-ISOINDOLIN-1-ONE	0.0462	2.3286	NA	NA
6-[2-(3-HYDROXY-2,2,5A-TRIMETHYL-7-METHYLENE-4,5,6,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-6-YL)ETHYL]-2,2,5A,7-TETRAMETHYL-4,5,7,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-3,4,6-TRIOL	1.4445	0.9261	NA	NA
[6-(2-FURYL)-3-PYRIDYL]METHYLAMINE	1.4434	0.9290	NA	NA
6-[4-[1-(4-OXIDANYLCYCLOHEXYL)-1,2,3,4-TETRAZOL-5-YL]BUTOXY]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE	1.0548	1.3171	NA	NA
6-[4-(1-CYCLOHEXYLTETRAZOL-5-YL)-4-[(2-KETO-3,4-DIHYDRO-1H-QUINOLIN-6-YL)OXY]BUTOXY]-3,4-DIHYDROCARBOSTYRIL	1.5345	0.8377	NA	NA
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL	1.2864	1.0886	NA	NA
6-[4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)ETHYLIDENE]-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-1-YL]-2-METHYL-HEPTANE-2,3-DIOL	1.1585	1.2152	NA	NA
6-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)BENZO[B][1,4]BENZOTHIAZEPINE	1.6280	0.7465	NA	NA
6-(5-HYDROXY-4-METHYLENE-CYCLOHEX-2-EN-1-YL)-2-METHYL-HEPT-2-EN-4-ONE	1.0927	1.2725	NA	NA
6,7,8,3^,4^-PENTAMETHOXYISOFLAVANQUINONE	0.1264	2.1763	NA	NA
6,7-DIHYDRO-5H-ISOQUINOLIN-8-ONE	1.9960	0.3712	NA	NA
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE	1.7490	0.6250	NA	NA
6-AMINO-7H-PURIN-8-OL	1.6639	0.7102	NA	NA
6-AMYL-4-HYDROXY-TETRAHYDROPYRAN-2-ONE	0.3748	1.9752	NA	NA
(6AR,11AS,11BR)-10-ACETYL-11-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-9H-PYRROLO[1^,2^:2,3]ISOINDOLO[4,5,6-CD]INDOL-9-ONE	1.1261	1.2483	NA	NA
(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE	1.2254	1.1449	NA	NA
(6AS,11BR)-7,11B-DIHYDROINDENO[2,1-C]CHROMENE-3,6A,9,10(6H)-TETROL	1.8584	0.5110	NA	NA
(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL	1.8614	0.5135	NA	NA
(6AS)-2,10-DIMETHOXY-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLINE-1,9-DIOL	1.9008	0.4740	NA	NA
6-C-GLUCOSYLNARINGENIN	2.0778	0.2947	NA	NA
6-CHLOROTETRALIN-1-ONE	0.1095	2.2167	NA	NA
6-[(CYCLOHEXYLCARBAMOYL)AMINO]HEXANOIC ACID	1.1515	1.2233	NA	NA
[6-(DIFLUOROMETHOXY)-3-PYRIDYL]METHYLAMINE	0.6737	1.6311	NA	NA
(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONE	2.2514	0.1234	NA	NA
(6E)-HEPTADECA-6,16-DIENE-1,2,4-TRIOL	1.2822	1.0918	NA	NA
6-ETHOXY-2,2,4-TRIMETHYL-1,2-DIHYDROQUINOLINE	0.8216	1.4494	NA	NA
6-ETHOXY-2-(ETHYLTHIO)-1H-BENZIMIDAZOLE	0.5713	1.8033	NA	NA
6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID	1.4043	0.9707	NA	NA
6-HYDROXY-8-[(1R)-1-HYDROXY-2-{[1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL]AMINO}ETHYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE	1.7790	0.5497	NA	NA
6-HYDROXYLUTEOLIN 5,6,7,4^-TETRAMETHYL ETHER	0.1927	2.1783	NA	NA
6-HYDROXYMELATONIN	0.8706	1.5021	NA	NA
6-ISOPROPYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTER	1.0735	1.3015	NA	NA
6-MALEIMIDOHEXANOIC ACID	0.7518	1.6196	NA	NA
(6-METHOXY-1,3-BENZOTHIAZOL-2-YL)AMINE	0.1478	2.2251	NA	NA
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-1H-BENZIMIDAZOLE	0.2362	2.1385	NA	NA
(6-METHOXY-3-PYRIDYL)AMINE	1.2923	0.9410	NA	NA
6-METHOXY-7H-PURIN-2-AMINE	1.9458	0.4254	NA	NA
6-METHYL-1H-QUINAZOLIN-4-ONE	0.6192	1.7140	NA	NA
6-METHYLNICOTINIC ACID	0.1037	2.2702	NA	NA
6-METHYLPYRIDIN-3-OL	1.1759	1.1983	NA	NA
6-METHYLTHIOGUANINE	0.4917	1.8831	NA	NA
6-OCTADECYLENIC ACID	1.7846	0.5884	NA	NA
6-O-FERULOYLCATALPOL	0.0831	2.2833	NA	NA
6-OXO-OCTADECANOIC ACID	2.2167	0.1581	NA	NA
6-PHENYLTHIOMORPHOLIN-3-ONE	0.8219	1.2860	NA	NA
6-PIPERAZINO-7H-PURINE	0.1753	2.1995	NA	NA
6-PIPERAZINOBENZO[B][1,4]BENZOTHIAZEPINE	2.1008	0.2718	NA	NA
(6R,8S,9R,10S,11S,13S,14S,17S)-9-FLUORO-6,11,17-TRIHYDROXY-10,13,17-TRIMETHYL-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE	1.0345	1.3405	NA	NA
(6S)-2^-KETO-1-METHYL-SPIRO[1,4A,5,5A,7,8,10,10A-OCTAHYDROPYRAN[3,4-F]INDOLIZINE-6,3^-INDOLINE]-4-CARBOXYLIC ACID METHYL ESTER	1.0121	1.3627	NA	NA
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE	1.7756	0.5949	NA	NA
(6S)-2-METHYL-6-PYRIDIN-3-YLOXAZINANE	1.3228	1.0426	NA	NA
6Z,9Z,12Z,15Z,18Z-HENEICOSAPENTAENOIC ACID	1.3645	1.0104	NA	NA
7,12-BIS(1-HYDROXYETHYL)-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIPROPANOIC ACID	1.1732	1.2001	NA	NA
7,15-BIS(3,4-DIMETHOXYPHENYL)-19-OXA-4,18-DIAZAHEXACYCLO[10.6.1.01,9.03,7.010,15.014,18]NONADEC-8-EN-12-OL	1.2587	1.1127	NA	NA
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,4S)-4-HYDROXY-4-(1-PROPYLCYCLOBUTYL)BUT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID	1.2213	1.1522	NA	NA
7-[2,6-DIMETHYL-8-(2-METHYL-1-OXOBUTOXY)-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID	0.7024	1.6718	NA	NA
7-[2-OXIDANYLIDENE-5-(3-OXIDANYLOCTYL)PYRROLIDIN-1-YL]HEPTANOIC ACID	2.0501	0.3242	NA	NA
7-[(2R)-2-[(E,3S,4S)-3-HYDROXY-4-METHYLNON-1-EN-6-YNYL]-5-OXOPYRROLIDIN-1-YL]HEPTANOIC ACID	0.1806	2.1941	NA	NA
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3-(4-METHOXYPHENYL)CHROMONE	1.3904	0.9842	NA	NA
7,8-DIAMINONONANOIC ACID	0.4014	1.9709	NA	NA
7,8-DIMETHOXY-1,3-DIHYDRO-3-BENZAZEPIN-2-ONE	1.4245	0.9235	NA	NA
7A-HYDROXY-CHOLESTENE-3-ONE	0.9052	1.4648	NA	NA
7ALPHA,12ALPHA-DIHYDROXY-5BETA-CHOLESTAN-3-ONE	1.2336	1.1380	NA	NA
7ALPHA,24S-DIHYDROXY-4-CHOLESTEN-3-ONE	1.6212	0.7516	NA	NA
7ALPHA,24S-DIHYDROXYCHOLESTEROL	1.0942	1.2784	NA	NA
7ALPHA,25-DIHYDROXYCHOLESTEROL	1.1230	1.2410	NA	NA
7-AMINOCLONAZEPAM	0.4763	1.8983	NA	NA
7-AMINOENANTHIC ACID	1.4950	0.8799	NA	NA
7-CHLORO-5-(CYCLOHEX-1-EN-1-YL)-1-METHYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-2-ONE	0.6113	1.7619	NA	NA
7-ETHOXY-4H-1,4-BENZOTHIAZIN-3-ONE	1.1197	1.2528	NA	NA
7-HYDROXY-2,3,4,5-TETRAHYDROBENZOFURO[2,3-C]AZEPIN-1-ONE	0.3882	1.9868	NA	NA
7-METHOXY-1-METHYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE	2.0405	0.3295	NA	NA
7-METHOXY-2-METHYL-4-QUINOLONE	2.1358	0.2363	NA	NA
7-METHYL-2-PROPYL-3H-BENZIMIDAZOLE-5-CARBOXYLIC ACID	1.4733	0.8995	NA	NA
7-METHYL-7H-PURIN-6-AMINE	1.1994	1.1742	NA	NA
7-METHYLGUANINE	1.2759	1.0990	NA	NA
7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTER	0.1380	2.2211	NA	NA
7-METHYLURIC ACID	1.2823	1.0927	NA	NA
7-(N^-CYCLOPENTYLIDENEHYDRAZINO)-7-KETO-ENANTHIC ACID	1.6055	0.7690	NA	NA
(7R,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-7-(METHYLTHIO)SPIRO[2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-17,5^-TETRAHYDROFURAN]-2^,3-QUINONE	1.0265	1.3469	NA	NA
(7S,9R)-9-METHYL-14-METHYLENE-5,5-DIMETHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECAN-7-OL	1.5425	0.8154	NA	NA
8-[(1S,5R)-5-(3-HYDROXY-3-OXOPROPYL)-4-OXIDANYLIDENE-CYCLOPENT-2-EN-1-YL]-6-OXIDANYLIDENE-OCTANOIC ACID	0.7151	1.6404	NA	NA
8-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-1-METHYL-2-QUINOLINONE	0.4538	1.9161	NA	NA
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE	0.0285	2.3464	NA	NA
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID	1.4497	0.9229	NA	NA
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID	1.7957	0.5777	NA	NA
8-(5-KETO-3-METHYL-2H-FURAN-4-YL)-7-METHOXY-COUMARIN	0.7314	1.6420	NA	NA
8-ACETAMIDO-7-KETO-2-METHYL-PELARGONIC ACID	0.3894	1.9103	NA	NA
8-ACETYL-6,7-DIMETHOXY-COUMARIN	0.8468	1.5256	NA	NA
(8BETA,9BETA)-6,8-DIMETHYL-2-(2-METHYLBUT-3-EN-2-YL)ERGOLIN-9-YL ACETATE	1.3926	0.9793	NA	NA
(8-BUTYL-12,12-DIMETHYL-11-THIA-4,5,7-TRIAZATRICYCLO[7.4.0.02,6]TRIDECA-1(9),2,5,7-TETRAEN-3-YL)AMINE	0.2881	2.0834	NA	NA
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID	1.5822	0.7910	NA	NA
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID	1.4058	0.9675	NA	NA
8-METHYL-3-OXIDANYL-8-AZONIABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE	1.3307	1.0414	NA	NA
8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLIC ACID METHYL ESTER	1.1348	1.2396	NA	NA
8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-OL	1.6668	0.7078	NA	NA
8-OXO-NONANOIC ACID	0.0424	2.3323	NA	NA
(8S,10R,13R,17R)-17-[(E,1R)-4-ETHYL-1,5-DIMETHYL-HEX-2-ENYL]-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE	1.0645	1.3091	NA	NA
(8S)-8-AMINO-7-OXONONANOIC ACID	0.5733	1.7962	NA	NA
8S-HETRE	0.9535	1.4211	NA	NA
(8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-8,11-DIENOIC ACID	1.2480	1.1252	NA	NA
9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUM	1.3918	0.9155	NA	NA
9-[(2R,3R,5S)-3-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-2-IMINO-3,9-DIHYDRO-2H-PURIN-6-OL	1.3702	0.9986	NA	NA
9-[(2R,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]HYPOXANTHINE	2.3122	0.0628	NA	NA
9-[3,4-DIHYDROXY-5-(METHOXYMETHYL)TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE	2.0208	0.3542	NA	NA
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE	1.7425	0.6320	NA	NA
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID	1.3158	1.0558	NA	NA
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID ETHYL ESTER	1.9426	0.4287	NA	NA
9-METHOXY-2,2-DIMETHYL-6H-PYRANO[3,2-C]QUINOLIN-5-ONE	1.4277	0.9471	NA	NA
9-OXO-11R,15S-DIHYDROXY-16,16-DIMETHYL-13E-PROSTAENOIC ACID	1.1230	1.2494	NA	NA
9-OXOODE	1.2273	1.1404	NA	NA
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID	0.1406	2.2344	NA	NA
9S,15S-DIHYDROXY-11-OXO-16,16-DIMETHYL-5Z,13E-PROSTADIENOIC ACID	1.1656	1.2093	NA	NA
9-(TETRAHYDROFURAN-2-YL)-9H-PURIN-6-AMINE	0.6264	1.6490	NA	NA
9Z,11E,13E-OCTADECATRIENOIC ACID	0.8479	1.3045	NA	NA
(9Z,12E)-15,16-DIHYDROXYOCTADECA-9,12-DIENOIC ACID	1.1219	1.2496	NA	NA
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [2-HYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-PROPYL] ESTER	1.8042	0.5706	NA	NA
(9Z,12Z)-8-HYDROXYOCTADECA-9,12-DIENOIC ACID	1.2960	1.0756	NA	NA
(9Z,12Z)-N-[2-(4-HYDROXYPHENYL)ETHYL]OCTADECA-9,12-DIENAMIDE	0.3501	2.0246	NA	NA
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] ESTER	2.0864	0.2885	NA	NA
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID ISOPROPYL ESTER	2.3285	0.0464	NA	NA
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER	1.5042	0.8590	NA	NA
ABRINE	1.7856	0.5844	NA	NA
ACETIC ACID (10-ACETOXY-9-HYDROXY-5,13,16-TRIKETO-2,7,7,11,15,17-HEXAMETHYL-18-METHYLENE-6,14-DIOXATETRACYCLO[9.8.0.02,8.012,17]NONADECAN-3-YL) ESTER	2.1944	0.1788	NA	NA
ACETIC ACID [(1R,2S,5S,6R,9S,10S,13S)-2,6-DIHYDROXY-5,9-DIMETHYL-14-METHYLENE-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANYL]METHYL ESTER	1.3798	0.9949	NA	NA
ACETIC ACID [(1S,4S,4AR,8AS)-4-[(3S)-3-HYDROXY-3-METHYLPENT-4-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-2,4,5,6,7,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL] ESTER	1.1886	1.1700	NA	NA
ACETIC ACID [(1S,5Z,9R,10R)-7-KETO-10-METHYL-2-METHYLENE-6-METHYLOL-10-BICYCLO[7.2.0]UNDEC-5-ENYL]METHYL ESTER	1.2630	1.0869	NA	NA
ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER	0.5982	1.7752	NA	NA
ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER	1.1294	1.2442	NA	NA
ACETIC ACID [(2S,3S)-4-KETO-2-(4-METHOXYPHENYL)-5-[2-(METHYLAMINO)ETHYL]-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-3-YL] ESTER	0.0038	2.3712	NA	NA
ACETIC ACID [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-HYDROXY-10,13-DIMETHYL-2,16-BIS(1-PIPERIDINYL)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER	1.9628	0.4122	NA	NA
ACETIC ACID [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-ACETOXY-10,13-DIMETHYL-16-(1-METHYLPIPERIDIN-1-IUM-1-YL)-2-PIPERIDINO-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER	0.7055	1.6692	NA	NA
ACETIC ACID [4-(7-HYDROXY-4-KETO-6-METHOXY-CHROMEN-3-YL)PHENYL] ESTER	0.0660	2.3088	NA	NA
ACETIC ACID [(4R,4AR,7S,7AR,12BS)-3-ACETYL-9-METHOXY-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-YL] ESTER	2.1687	0.2053	NA	NA
ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTER	0.0688	2.3045	NA	NA
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(3,4-DIHYDROXYPHENYL)ETHYL]PENTYL] ESTER	2.2809	0.0931	NA	NA
ACETIC ACID (5^,7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2^-TETRAHYDROPYRAN]-16-YL) ESTER	2.3704	0.0045	NA	NA
ACETIC ACID [5-(7-KETO-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTYL] ESTER	1.0734	1.3016	NA	NA
ACETOPHENONE	0.8776	0.5441	NA	NA
ACETYL-N-FORMYL-5-METHOXYKYNURENAMINE	0.9464	1.4285	NA	NA
ACEXAMIC ACID	0.5301	1.7730	NA	NA
ADENOSINE	2.2273	0.1467	NA	NA
ADRENOYL-EA	1.2280	1.0810	NA	NA
AGMATINE	2.1562	0.2184	NA	NA
AJMALINE	0.3151	2.0544	NA	NA
ALA-ALA	1.6856	0.6226	NA	NA
ALA PRO	1.7505	0.6237	NA	NA
ALFAXALONE	1.4314	0.9433	NA	NA
ALLOXANTHIN/ TETRADEHYDROZEAXANTHIN / (CYNTHIAXANTHIN)/ (PECTENOXANTHIN)	1.2147	1.1602	NA	NA
ALLYL(1-PHENYLETHYL)AMINE	0.3919	1.9637	NA	NA
ALPHA-CHACONINE	1.8023	0.5676	NA	NA
ALPHA-D-MANNOPYRANOSYL-(1->2)-D-MANNOPYRANOSE	0.7915	1.5778	NA	NA
ALPHA-L-FUCOPYRANOSYL-(1->3)-[ALPHA-L-FUCOPYRANOSYL-(1->2)-BETA-D-GALACTOPYRANOSYL-(1->4)]-2-ACETAMIDO-2-DEOXY-D-GLUCOPYRANOSE	1.1733	1.2012	NA	NA
ALPHA-LINOLENOYL-EA	0.5659	1.8089	NA	NA
ALPHA-N-PHENYLACETYLGLUTAMINE	1.0307	1.3422	NA	NA
ALPHA-TOCOPHEROL	1.3617	1.0133	NA	NA
AMMOTHAMNINE	1.2293	1.1418	NA	NA
ANATABINE	1.1612	1.2025	NA	NA
ANDROSTENEDIOL	0.6664	1.7075	NA	NA
ANDROSTERONE	0.8073	1.5665	NA	NA
ANSERINE	1.6633	0.7110	NA	NA
APHIDICOLIN	1.5682	0.7985	NA	NA
APIIN	0.6223	1.7527	NA	NA
ARACHIDONIC ACID	0.9320	1.4427	NA	NA
ARACHIDONOYL-EA	1.2121	1.1614	NA	NA
ARGININE	1.6515	0.7034	NA	NA
ATORVASTATIN	1.5317	0.8433	NA	NA
ATP	0.4952	1.5100	NA	NA
AZELAIC ACID	0.9513	1.3800	NA	NA
AZITHROMYCIN	1.0279	1.3378	NA	NA
BEHENOYL-EA	0.9883	1.3845	NA	NA
BENZAMIDE	1.4976	0.8738	NA	NA
BENZENESULFONIC ACID [(E)-(5-CYCLOHEXYL-4-KETO-2-METHYL-CYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO] ESTER	0.7131	1.6401	NA	NA
BENZHYDRYLAMINE	1.5697	0.8052	NA	NA
BENZOIC ACID (1-LAMBDA1-OXIDANYL-2,2,6,6-TETRAMETHYL-4-PIPERIDYL) ESTER	1.4490	0.9125	NA	NA
BENZOXY(METHYL)AMINE	0.8213	1.5518	NA	NA
BENZYL-DIMETHYL-MYRISTYL-AMMONIUM	1.7868	0.5790	NA	NA
BENZYL-DIMETHYL-STEARYL-AMMONIUM	1.7756	0.5950	NA	NA
BETA,BETA-DIMETHYL ACRYLIC ACID	0.6678	0.7644	NA	NA
BETA-CARBOLINE	1.1643	1.2039	NA	NA
BETA-GENTIOBIOSE	0.1559	2.2178	NA	NA
BETA-MURICHOLIC ACID	0.7767	1.5968	NA	NA
BETONICINE	1.0413	1.3331	NA	NA
BILIRUBIN	2.3722	0.0028	NA	NA
BILIVERDIN	0.6624	1.7126	NA	NA
BIOTIN	1.1691	1.2058	NA	NA
BIOTIN SULFONE	1.2375	1.1365	NA	NA
BIS(4-PYRIDYLMETHYL)AMINE	1.5634	0.7950	NA	NA
BISABOLOL OXIDE A	1.0998	1.2751	NA	NA
BOC-HIS-OH	0.8023	1.5682	NA	NA
BUCHARAINE	1.6457	0.7178	NA	NA
BUTAN-2-YL 2-(2-HYDROXYETHYL)PIPERIDINE-1-CARBOXYLATE	1.8908	0.4568	NA	NA
C17 SPHINGANINE	2.2551	0.1140	NA	NA
CADAVERINE	1.3635	1.0109	NA	NA
CALUSTERONE	0.4620	1.9087	NA	NA
CAPSAICIN	0.9944	1.2525	NA	NA
CAR(10:0)	0.2979	2.0770	NA	NA
CAR 13:1	0.1779	2.1967	NA	NA
CAR(14:0)	0.0892	2.2816	NA	NA
CAR(16:0)	0.0489	2.3255	NA	NA
CAR(4:0(3ME))	0.2834	2.0913	NA	NA
CAR(6:0)	0.3452	2.0284	NA	NA
CAR(7:0)	0.4174	1.9514	NA	NA
CAR(8:0)	0.5551	1.8195	NA	NA
CAR 8:1	0.0721	2.3018	NA	NA
CARNITINE	0.9880	1.3819	NA	NA
CARNOSINE	1.9130	0.4615	NA	NA
CER 18:1;2O/18:2	0.3503	2.0247	NA	NA
CER 18:1;3O/16:0;(2OH)	0.9839	1.3884	NA	NA
CER 18:2;2O/16:1	1.3242	1.0506	NA	NA
CER(D18:0/18:1)	1.0802	1.2947	NA	NA
CER(D18:1/18:0)	1.0659	1.3091	NA	NA
CER(D18:1/18:1)	0.7035	1.6715	NA	NA
CER(D18:1/2:0)	0.4706	1.9044	NA	NA
CHAPS	2.3583	0.0165	NA	NA
CHOLESTENONE	1.9375	0.4371	NA	NA
CHOLIC ACID	0.6959	1.6791	NA	NA
CHOLINE PHOSPHATE	0.5906	1.7831	NA	NA
CICLOPIROX	1.1499	1.1531	NA	NA
CIS-ERUCIC ACID	0.8237	1.5377	NA	NA
CIS-VACCENIC ACID	2.1142	0.2607	NA	NA
CITRULLINE	0.7374	1.6361	NA	NA
COPROCHOLIC ACID	1.9810	0.3935	NA	NA
COPROPORPHYRIN III	0.6954	1.6791	NA	NA
CORYNANTHINE	1.3752	0.9975	NA	NA
COTININE	1.2146	1.1593	NA	NA
CREATINE	0.6105	1.7641	NA	NA
CREATININE	0.6996	1.6736	NA	NA
CROTETAMIDE	1.6587	0.6523	NA	NA
CROTONIC ACID	1.2451	1.1269	NA	NA
CURCUMIN	0.6914	1.6835	NA	NA
CYCLOPROPYL(3-PYRIDYL)METHANOL	0.5436	1.8266	NA	NA
CYPRODINIL	0.2872	2.0875	NA	NA
CYTIDINE	2.1703	0.2043	NA	NA
CYTISINE	0.9610	1.4114	NA	NA
CYTOSINE	2.1700	0.2043	NA	NA
DAIDZEIN	0.1045	2.2704	NA	NA
DAIMURON	1.8121	0.5554	NA	NA
DAMASCENINE	2.3296	0.0446	NA	NA
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE	0.4297	1.0386	NA	NA
DEMISSIDINE	2.3337	0.0412	NA	NA
DEOXYADENOSINE	2.2036	0.1712	NA	NA
DEOXYCHOLIC ACID	2.2159	0.1591	NA	NA
DEOXYGUANOSINE	1.4070	0.9654	NA	NA
DETHIOBIOTIN	2.2445	0.1301	NA	NA
DG 16:3_18:3	2.2116	0.1633	NA	NA
DG 18:1_24:6	1.7469	0.6270	NA	NA
DGDG O-22:6_2:0	1.4092	0.9657	NA	NA
D-GLUTAMINE	1.2887	1.0784	NA	NA
DIALLYLCYANAMIDE	1.5675	0.7995	NA	NA
DIAZEPAM	0.6107	1.7642	NA	NA
DIBENZO[B,D]IODOLIUM	1.5075	0.8672	NA	NA
DIETHYL 2,4,6-TRIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE	2.2932	0.0817	NA	NA
DIETHYL 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLATE	0.9382	1.4365	NA	NA
DIHOMO-GAMMA-LINOLENOYL-EA	1.0714	1.3033	NA	NA
DIHYDROTHYMINE	0.6348	1.7375	NA	NA
DILTIAZEM	2.2158	0.1592	NA	NA
DIMETHYL[1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-YL]AMINE	2.2753	0.0996	NA	NA
DIMETHYL-[2-[METHYL(4-PIPERIDYL)AMINO]ETHYL]AMINE	1.2015	0.9661	NA	NA
DIMETHYLARGININE	1.9821	0.3335	NA	NA
DIMETHYLBENZIMIDAZOLE	2.3356	0.0331	NA	NA
DIOSGENIN	1.6913	0.6782	NA	NA
DIOSMIN	0.3327	2.0409	NA	NA
DIPHENHYDRAMINE	1.5683	0.8063	NA	NA
DIPHENYL(4-PIPERIDINYL)METHANOL	1.5452	0.8253	NA	NA
DIPHENYLMETHANOL	1.5694	0.8054	NA	NA
DL-THREONINE	1.8661	0.4918	NA	NA
(E)-1-(3,4-DIHYDROXYPHENYL)-7-(4-HYDROXYPHENYL)HEPT-4-EN-3-ONE	2.3679	0.0069	NA	NA
(E)-2-[2-[(1R,2R,8AR)-1-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]ETHYL]BUT-2-ENE-1,4-DIOL	0.1658	2.2076	NA	NA
(E)-2-[(2S,3S,7AS,12BS)-3-ETHYL-7A-HYDROXY-8-METHOXY-2,3,4,6,7,12B-HEXAHYDRO-1H-PYRIDO[2,1-A]BETA-CARBOLIN-2-YL]-3-METHOXY-ACRYLIC ACID METHYL ESTER	1.3149	1.0561	NA	NA
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE	0.4462	1.9260	NA	NA
(E,2S)-2-AMINOHEPTADEC-4-ENE-1,3-DIOL	1.6503	0.7209	NA	NA
(E,2S,3R)-2-(OCTYLAMINO)OCTADEC-4-ENE-1,3-DIOL	1.9118	0.4619	NA	NA
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER	0.0078	2.3668	NA	NA
(E)-3-[5-(2,3-DIHYDROXY-3-METHYL-BUTYL)-1-METHYL-IMIDAZOL-4-YL]ACRYLIC ACID METHYL ESTER	1.7552	0.6126	NA	NA
(E)-3-(O-TOLYL)ACRYLIC ACID	1.1075	1.2670	NA	NA
(E)-3-PHENYL-1-PIPERIDINO-PROP-2-EN-1-ONE	1.6768	0.6935	NA	NA
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER	1.2679	1.0395	NA	NA
(E,3S,5R)-7-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]-3,5-BIS(OXIDANYL)HEPT-6-ENOIC ACID	1.0853	1.2897	NA	NA
(E)-4-(2,4,6-TRIMETHYLCYCLOHEX-3-EN-1-YL)BUT-3-EN-2-ONE	1.4393	0.9164	NA	NA
(E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE	0.7559	1.6189	NA	NA
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID	2.0599	0.3139	NA	NA
(E)-4-KETO-4-(N^-NICOTINOYLHYDRAZINO)BUT-2-ENOIC ACID	1.2835	0.7341	NA	NA
(E)-5-(2,3-DIMETHYL-3-TRICYCLO[2.2.1.02,6]HEPTANYL)-2-METHYL-PENT-2-ENOIC ACID	1.5318	0.7651	NA	NA
(E)-5-PHENYLPENT-4-EN-1-OL	0.7411	1.6292	NA	NA
(E)-6-(1,3-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-2-METHYL-HEPT-2-ENOIC ACID	0.7965	1.5771	NA	NA
(E)-6-HYDROXYOCTADEC-4-ENOIC ACID	1.3185	1.0552	NA	NA
(E,6S)-7-HYDROXY-6-[(10S,13S,14S,17S)-3-KETO-4,4,10,13,14-PENTAMETHYL-1,2,5,6,7,11,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-HEPT-2-ENOIC ACID	1.3595	1.0154	NA	NA
ECHINOCYSTIC ACID	1.7229	0.6521	NA	NA
ECHINULIN	1.0907	1.2816	NA	NA
ECTOINE	1.9562	0.4180	NA	NA
EICOSANOYL-EA	1.1589	1.1811	NA	NA
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE	0.0342	2.3407	NA	NA
ENANTHIC ACID [(8R,9S,10R,13S,14S,17S)-3,6-DIKETO-10,13-DIMETHYL-2,7,8,9,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTER	1.0710	1.3035	NA	NA
(E)-N-PHENETHYL-3-PHENYL-ACRYLAMIDE	1.0252	1.3493	NA	NA
(E)-OCTADEC-11-ENOIC ACID METHYL ESTER	2.3399	0.0350	NA	NA
EPICATECHIN	0.1291	2.2438	NA	NA
ERUCICOYL-EA	1.2770	1.0947	NA	NA
ESCITALOPRAM	1.8113	0.5635	NA	NA
ETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE	1.4128	0.9622	NA	NA
ETHYL (9Z)-OCTADEC-9-ENOATE	1.5942	0.7800	NA	NA
ETHYL ARGINATE	1.9332	0.4390	NA	NA
ETHYL-ISOPROPYL-PHENYL-AMINE	1.1868	1.1849	NA	NA
ETHYL N-ACETYL-L-TYROSINATE	1.0980	1.2765	NA	NA
ETIOCHOLANEDIOL	1.5075	0.8672	NA	NA
FAMOTIDINE	2.1784	0.1964	NA	NA
FAPY-ADENINE	0.0531	2.3094	NA	NA
FASCICULOL C	0.0578	2.3162	NA	NA
FEXOFENADINE	1.7446	0.6304	NA	NA
FOSINOPRIL	1.2929	1.0808	NA	NA
FRANGULIN A	0.6356	1.7389	NA	NA
FRUCTOSE	0.1177	2.2566	NA	NA
GABAPENTIN	0.0530	2.3220	NA	NA
GAMMA-AMINOBUTYRIC ACID	1.6245	0.7372	NA	NA
GAMMA-GLUTAMYLLEUCINE	0.2668	2.0769	NA	NA
GAMMA-LINOLENOYL-EA	0.6285	1.7462	NA	NA
GAMMA-TOCOPHEROL	1.2046	1.1698	NA	NA
GENIPIN	0.7672	1.6068	NA	NA
GLABRIDIN	1.8842	0.4895	NA	NA
GLIOTOXIN	1.2018	1.1707	NA	NA
GLN GLN	2.0347	0.3371	NA	NA
GLYCOCHOLIC ACID	0.0111	2.3639	NA	NA
GLYCYLGLYCYL-L-ALANINE	1.4074	0.9128	NA	NA
GLYCYLGLYCYL-L-LEUCINE	1.8621	0.5125	NA	NA
GLYCYLGLYCYL-L-PHENYLALANINE	1.1246	0.9713	NA	NA
GLYCYL-L-LYSINE	1.1237	1.2416	NA	NA
GLYCYL-L-PHENYLALANINE 2-NAPHTHYLAMIDE	1.3230	1.0380	NA	NA
GLY-LEU	0.9273	1.4467	NA	NA
GLY PHE LYS	1.9750	0.3980	NA	NA
GLY-PRO	1.6499	0.7201	NA	NA
GLY PRO ALA	1.6148	0.7586	NA	NA
GLY-TYR	1.8082	0.5603	NA	NA
GLY-VAL	1.3517	1.0175	NA	NA
GUANIDOACETIC ACID	0.4854	1.8893	NA	NA
GUANINE	1.7090	0.6652	NA	NA
GUANOSINE	1.9945	0.3797	NA	NA
GUINEENSINE	2.2321	0.1428	NA	NA
HECOGENIN	0.8758	1.4983	NA	NA
HELIOTRINE	1.3450	1.0219	NA	NA
HESPERETIN	0.2894	2.0847	NA	NA
HEXADEC-15-YNOIC ACID	1.4533	0.9215	NA	NA
HEXADECYL 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	1.8543	0.2570	NA	NA
HEXAETHYLENE GLYCOL	1.3853	0.9896	NA	NA
HEXCER 17:2;2O/23:0;O	0.9789	1.3949	NA	NA
HEXCER 18:0;3O/16:0;(2OH)	1.4501	0.9213	NA	NA
HISTAMINE	0.9266	1.0840	NA	NA
HISTIDINE	0.8023	1.5682	NA	NA
HOMOARGININE	1.3629	0.8678	NA	NA
HOMOSERINE	1.4897	0.8708	NA	NA
HUPERZINE A	0.4989	1.8750	NA	NA
HYPOXANTHINE	2.0203	0.3544	NA	NA
ILE GLY ILE	1.3119	1.0535	NA	NA
IMIDAZO[1,2-A]PYRIDINE	1.7054	0.6593	NA	NA
IMIDAZO[1,2-A]PYRIDINE-3-CARBALDEHYDE	1.0735	1.2846	NA	NA
IMIDAZOLEACETIC ACID	0.7917	1.5797	NA	NA
INDOLEPYRUVATE	1.7949	0.5454	NA	NA
INOSINE	2.3328	0.0329	NA	NA
IRBESARTAN	1.8811	0.4937	NA	NA
ISOHYODEOXYCHOLIC ACID	2.2391	0.1353	NA	NA
ISONICOTINIC ACID	0.6169	1.7490	NA	NA
ISOPROPALIN	1.1475	1.2240	NA	NA
ISOQUINOLINE-3-CARBOXYLIC ACID	1.8900	0.4826	NA	NA
JERVINE	1.2382	1.1345	NA	NA
JUNIPERIC ACID	2.1686	0.2056	NA	NA
KYNURENIC ACID	1.4262	0.9484	NA	NA
L-ALANYL-L-HISTIDINE	1.9159	0.4586	NA	NA
L-ALANYL-L-ISOLEUCINE	0.9211	1.4524	NA	NA
L-ALANYL-L-LEUCINE	0.9861	1.3881	NA	NA
L-ALANYL-L-LYSINE	1.4824	0.8913	NA	NA
L-ALANYL-L-METHIONINE	1.5256	0.8232	NA	NA
L-ALANYL-L-TRYPTOPHAN	1.5093	0.8577	NA	NA
L-ALPHA-ASPARTYL-L-ISOLEUCINE	1.2711	1.1029	NA	NA
L-ALPHA-ASPARTYL-L-LEUCINE	0.8889	1.4840	NA	NA
L-ALPHA-ASPARTYL-L-VALINE	1.0947	1.2442	NA	NA
LANOSTEROL	1.3860	0.9889	NA	NA
L-ARGINYL-L-VALINE	2.0008	0.3734	NA	NA
L-ASPARAGINYL-L-VALINE	1.3389	1.0348	NA	NA
LATHOSTEROL	0.9568	1.4170	NA	NA
LEUCROSE	0.6697	1.7051	NA	NA
LEU-LEU-TYR	0.7042	1.6697	NA	NA
LEU-PHE	1.2070	1.1665	NA	NA
L-HISTIDYLGLYCINE	0.5640	1.8095	NA	NA
L-HISTIDYL-L-ISOLEUCINE	1.4408	0.9338	NA	NA
L-HISTIDYL-L-LEUCINE	1.2174	1.1575	NA	NA
L-HISTIDYL-L-PHENYLALANINE	1.5683	0.8061	NA	NA
L-HISTIDYL-L-PROLINE	1.5956	0.7790	NA	NA
L-HISTIDYL-L-SERINE	1.1641	1.1981	NA	NA
L-HISTIDYL-L-TYROSINE	0.4727	1.9006	NA	NA
L-HISTIDYL-L-VALINE	1.2117	1.1632	NA	NA
LINOLEIC ACID	1.0661	1.3056	NA	NA
LINOLEOYL-EA	0.4904	1.8845	NA	NA
L-ISOLEUCYL-L-ARGININE	2.2371	0.1370	NA	NA
L-ISOLEUCYL-L-ASPARTIC ACID	1.7410	0.6327	NA	NA
L-ISOLEUCYL-L-GLUTAMINE	1.6231	0.7517	NA	NA
L-ISOLEUCYL-L-HISTIDINE	2.2843	0.0894	NA	NA
L-ISOLEUCYL-L-ISOLEUCINE	1.2797	1.0903	NA	NA
L-ISOLEUCYL-L-LYSINE	2.2850	0.0889	NA	NA
L-ISOLEUCYL-L-PROLINE	1.0887	1.2862	NA	NA
L-ISOLEUCYL-L-SERINE	1.5334	0.8409	NA	NA
L-ISOLEUCYL-L-THREONINE	1.8076	0.5668	NA	NA
LITHOCHOLIC ACID	2.1943	0.1803	NA	NA
L-LEUCYL-L-ALANINE	0.9210	1.4525	NA	NA
L-LEUCYL-L-HISTIDINE	2.2334	0.1383	NA	NA
L-LEUCYL-L-ISOLEUCINE	0.2660	2.1067	NA	NA
L-LEUCYL-L-LYSINE	1.1315	1.2305	NA	NA
L-LEUCYL-L-METHIONINE	0.4158	1.9580	NA	NA
L-LEUCYL-L-PROLINE	1.5607	0.8141	NA	NA
L-LEUCYL-L-THREONINE	1.9079	0.4664	NA	NA
L-LEUCYL-L-TRYPTOPHAN	2.3494	0.0255	NA	NA
L-LEUCYL-L-VALINE	1.9208	0.4541	NA	NA
L-LYSYL-L-ARGININE	0.1362	2.2385	NA	NA
L-LYSYL-L-ISOLEUCINE	1.5391	0.8349	NA	NA
L-LYSYL-L-LEUCINE	1.1417	1.2323	NA	NA
L-METHIONINE S-OXIDE	1.7247	0.6501	NA	NA
L-METHIONYL-L-METHIONINE	1.8065	0.5666	NA	NA
L-METHIONYL-L-PROLINE	1.1770	1.1963	NA	NA
L-NORLEUCINE	2.2849	0.0900	NA	NA
LOPERAMIDE	1.2449	1.1300	NA	NA
LOSARTAN	1.5743	0.8007	NA	NA
LPC(14:0)	1.6863	0.6885	NA	NA
LPC(16:0)	0.6367	1.7359	NA	NA
LPC 22:4-SN1	1.0565	1.3182	NA	NA
LPC(O-16:0)	1.4765	0.8984	NA	NA
LPC O-20:1	1.1821	1.1921	NA	NA
LPC O-20:2	1.2300	1.1367	NA	NA
LPC O-22:0	0.6125	1.7601	NA	NA
LPC O-22:1	1.0377	1.3367	NA	NA
LPC O-22:2	0.9925	1.3814	NA	NA
LPC O-24:1	1.0191	1.3555	NA	NA
LPC O-24:2	0.9688	1.4054	NA	NA
L-PHENYLALANYLGLYCINE	1.0319	1.3348	NA	NA
L-PHENYLALANYL-L-ARGININE	1.9020	0.4708	NA	NA
L-PHENYLALANYL-L-ISOLEUCINE	1.3682	1.0061	NA	NA
L-PHENYLALANYL-L-LEUCINE	1.0031	1.3706	NA	NA
L-PHENYLALANYL-L-LYSINE	1.8616	0.5129	NA	NA
L-PHENYLALANYL-L-METHIONINE	1.3122	1.0627	NA	NA
L-PHENYLALANYL-L-SERINE	1.4359	0.9287	NA	NA
L-PHENYLALANYL-L-THREONINE	1.1806	1.1829	NA	NA
L-PHENYLALANYL-L-TYROSINE	2.0526	0.3195	NA	NA
L-PHENYLALANYL-L-VALINE	2.0728	0.2901	NA	NA
L-PROLYL-L-ASPARTIC ACID	0.6330	1.7323	NA	NA
L-PROLYL-L-GLUTAMINE	1.5607	0.8045	NA	NA
L-PROLYL-L-ISOLEUCINE	1.4966	0.8783	NA	NA
L-PROLYL-L-LEUCINE	1.0811	1.2926	NA	NA
L-PROLYL-L-METHIONINE	1.0840	1.2881	NA	NA
L-PROLYL-L-PHENYLALANINE	1.5833	0.7904	NA	NA
L-PROLYL-L-PROLINE	0.1442	2.2307	NA	NA
L-PROLYL-L-THREONINE	1.5401	0.8338	NA	NA
L-PROLYL-L-TYROSINE	1.6496	0.7223	NA	NA
L-PROLYL-L-VALINE	1.6123	0.7617	NA	NA
L-SERYL-L-ISOLEUCINE	1.0325	1.3394	NA	NA
L-SERYL-L-LEUCINE	1.5133	0.8615	NA	NA
L-SERYL-L-PROLINE	1.5599	0.8138	NA	NA
L-SERYL-L-TYROSINE	1.5051	0.8510	NA	NA
L-SERYL-L-VALINE	1.6296	0.7448	NA	NA
L-SORBOSONIC ACID	0.5423	1.7964	NA	NA
L-THREONYL-L-ALANINE	1.5949	0.7787	NA	NA
L-THREONYL-L-LEUCINE	1.8859	0.4883	NA	NA
L-THREONYL-L-PROLINE	1.5419	0.8329	NA	NA
L-THREONYL-L-THREONINE	1.5665	0.8083	NA	NA
L-THREONYL-L-VALINE	1.8105	0.5620	NA	NA
L-TRYPTOPHYL-L-ALANINE	1.3745	0.9933	NA	NA
L-TRYPTOPHYL-L-ARGININE	1.5033	0.8705	NA	NA
L-TRYPTOPHYL-L-ASPARAGINE	1.9529	0.4127	NA	NA
L-TRYPTOPHYL-L-ASPARTIC ACID	1.6160	0.7531	NA	NA
L-TRYPTOPHYL-L-GLUTAMIC ACID	1.6948	0.6794	NA	NA
L-TRYPTOPHYL-L-LEUCINE	2.3038	0.0711	NA	NA
L-TRYPTOPHYL-L-LYSINE	2.3235	0.0505	NA	NA
L-TRYPTOPHYL-L-PHENYLALANINE	2.0974	0.2766	NA	NA
L-TRYPTOPHYL-L-PROLINE	1.4698	0.9051	NA	NA
L-TRYPTOPHYL-L-VALINE	1.4790	0.8958	NA	NA
L-TYROSYLGLYCYLGLYCINE	1.0982	1.2763	NA	NA
L-TYROSYL-L-GLUTAMIC ACID	1.2929	0.7771	NA	NA
L-TYROSYL-L-GLUTAMINE	1.8451	0.5279	NA	NA
L-TYROSYL-L-HISTIDINE	0.5384	1.8276	NA	NA
L-TYROSYL-L-ISOLEUCINE	1.5011	0.8714	NA	NA
L-TYROSYL-L-LYSINE	1.4656	0.9077	NA	NA
L-TYROSYL-L-PHENYLALANINE	1.9353	0.4357	NA	NA
L-TYROSYL-L-PROLINE	1.7794	0.5943	NA	NA
L-TYROSYL-L-TRYPTOPHAN	0.5832	1.7902	NA	NA
L-TYROSYL-L-VALINE	0.9535	1.4202	NA	NA
LUMICHROME	2.3580	0.0170	NA	NA
LUP-20(29)-ENE-3BETA,28-DIOL	0.7204	1.5989	NA	NA
LUPENONE	1.8396	0.5346	NA	NA
LUPININE	0.8301	1.5186	NA	NA
LURASIDONE	1.2485	1.1263	NA	NA
L-VALYL-L-ARGININE	1.9978	0.3757	NA	NA
L-VALYL-L-HISTIDINE	1.9564	0.4182	NA	NA
L-VALYL-L-ISOLEUCINE	1.9209	0.4540	NA	NA
L-VALYL-L-METHIONINE	1.9323	0.4351	NA	NA
L-VALYL-L-PROLINE	1.2231	1.0747	NA	NA
L-VALYL-L-THREONINE	1.1344	1.2402	NA	NA
L-VALYL-L-VALINE	1.6844	0.6901	NA	NA
LYSINAMIDE	1.2262	1.1433	NA	NA
LYSINE	1.2415	1.1288	NA	NA
LYS-PRO	1.0365	1.3380	NA	NA
MALVIN	0.5903	1.7844	NA	NA
MANNITOL	0.5747	1.7928	NA	NA
MARGAROYL-EA	0.6354	1.7382	NA	NA
MELEZITOSE	0.0675	2.2991	NA	NA
METALAXYL-M	1.3184	1.0536	NA	NA
METHACHOLINE	1.7501	0.6161	NA	NA
METHIONINE	1.3519	1.0228	NA	NA
METHYL 2,3,6,7-TETRADEHYDRO-5ALPHA,12BETA,19ALPHA-ASPIDOSPERMIDINE-3-CARBOXYLATE	0.6776	1.6971	NA	NA
METHYL (2E)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-ENOATE	0.2774	2.0727	NA	NA
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE	0.6684	1.7066	NA	NA
METHYL (2S)-2-[[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO]-3-PHENYLPROPANOATE	1.3138	1.0602	NA	NA
METHYL-[4-(3-PYRIDYL)BUTYL]AMINE	1.3510	1.0230	NA	NA
METHYL-(4-PIPERIDYL)-(TETRAHYDROFURFURYL)AMINE	1.9138	0.4248	NA	NA
METHYL (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE	1.7417	0.6328	NA	NA
METHYL (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE	0.5702	1.7643	NA	NA
METHYL (4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOATE	1.2357	1.1389	NA	NA
METHYL (5S,6R)-5,6,7-TRIS(OXIDANYL)HEPTANOATE	0.7189	1.6357	NA	NA
METHYL 7-[(1R,2R,3R)-3-HYDROXY-2-[(1E)-4-HYDROXY-4-METHYLOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPTANOATE	0.9427	1.4319	NA	NA
METHYL-[(7R,8S)-2-OXA-6-AZATRICYCLO[4.2.1.03,7]NONAN-8-YL]AMINE	1.1037	1.2707	NA	NA
METHYL (8Z,11Z)-13-[(2S,3R)-3-PENTYLOXIRAN-2-YL]TRIDECA-8,11-DIENOATE	1.3389	1.0341	NA	NA
METHYL (8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOATE	1.3730	1.0019	NA	NA
METHYL 9H-PURINE-6-CARBOXYLATE	1.9834	0.3693	NA	NA
METHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE	2.1581	0.2168	NA	NA
METHYLIMIDAZOLEACETIC ACID	0.8334	1.5348	NA	NA
METHYL L-LEUCINATE	1.9555	0.4150	NA	NA
METHYL N-(3,3-DIMETHYLBUTYL)-L-ALPHA-ASPARTYL-L-PHENYLALANINATE	1.0165	1.3581	NA	NA
METHYL OLEATE	2.3341	0.0406	NA	NA
METHYL(TETRAHYDROFURFURYL)AMINE	0.5404	1.8021	NA	NA
METHYL (Z)-OCTADEC-12-ENOATE	2.3039	0.0710	NA	NA
MEXACARBATE	1.3757	0.9973	NA	NA
MG(18:2)	1.3453	1.0249	NA	NA
MG(20:4)	1.4414	0.9335	NA	NA
MGDG 16:1_18:1	2.0319	0.3429	NA	NA
MONOCROTALINE	1.2086	1.1632	NA	NA
MORPHINE-3-GLUCURONIDE	0.6727	1.6939	NA	NA
MORPHOLINE	1.3444	0.6584	NA	NA
MUSCARINE	0.7947	1.5715	NA	NA
N-[[1-(2-METHOXYPHENYL)INDAZOL-5-YL]METHYL]-2-PROPYL-VALERAMIDE	1.8851	0.4517	NA	NA
N-(1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXADECANAMIDE	0.8762	1.4988	NA	NA
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOYL AMINE	0.0953	2.2796	NA	NA
N-(1,3-DIHYDROXYPROPAN-2-YL)HEXADECANAMIDE	2.0169	0.3526	NA	NA
N-[1-(3-PIPERIDYL)AZETIDIN-3-YL]CARBAMIC ACID TERT-BUTYL ESTER	1.2731	1.1002	NA	NA
N1-(4-METHYL-2-NITROPHENYL)PROPANE-1,3-DIAMINE	2.1441	0.2084	NA	NA
N-[1-(6-KETO-4-METHOXY-PYRAN-2-YL)-2-METHYL-PROPYL]ACETAMIDE	1.0484	1.3107	NA	NA
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE	1.2629	1.0174	NA	NA
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE	1.8278	0.5454	NA	NA
N(1),N(1),N(2),N(2)-TETRAKIS[(PYRIDIN-2-YL)METHYL]ETHANE-1,2-DIAMINE	1.0321	1.3367	NA	NA
N-[2-(1,3-BENZODIOXOL-5-YL)-2-KETO-1-METHYL-ETHYL]-N-METHYL-ACETAMIDE	1.2368	1.1351	NA	NA
N-[2-(1H-INDOL-3-YL)ETHYL]-4-PHENYL-BENZAMIDE	1.8060	0.5685	NA	NA
N-[2-(1H-INDOL-3-YL)ETHYL]-N-(PROPAN-2-YL)PROPAN-2-AMINE	1.4519	0.9230	NA	NA
N-[2-(1H-INDOL-3-YL)ETHYL]PROPIONAMIDE	1.3514	1.0228	NA	NA
N-[2-(2-CARBAMOYLPYRROLIDINO)-1-(1H-IMIDAZOL-5-YLMETHYL)-2-KETO-ETHYL]-5-KETO-PYRROLIDINE-2-CARBOXAMIDE	1.5393	0.8328	NA	NA
N-[2-(2-CARBAMOYLPYRROLIDINO)-2-KETO-1-[(3-METHYLIMIDAZOL-4-YL)METHYL]ETHYL]-5-KETO-PYRROLIDINE-2-CARBOXAMIDE	1.6751	0.6777	NA	NA
N-[2-[3-ACETAMIDO-1-(1,2-DIHYDROXYETHYL)-2-HYDROXY-4-KETO-BUTOXY]-5-[3,5-DIHYDROXY-4-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-6-[(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]ACETAMIDE	2.2145	0.1466	NA	NA
N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-(2-PYRIDINYL)CYCLOHEXANECARBOXAMIDE	1.6122	0.6512	NA	NA
N-(2,4,6-TRIMETHYLPHENYL)-3-BICYCLO[2.2.1]HEPTANECARBOXAMIDE	0.7668	1.6072	NA	NA
N-(2,4-DIMETHYL-3-NITRO-PHENYL)ACETAMIDE	2.2076	0.1594	NA	NA
N-(2,4-DIMETHYLPHENYL)FORMAMIDE	1.2172	1.1380	NA	NA
N-[2-(4-HYDROXYPHENYL)ETHYL]ACETAMIDE	0.9929	1.3418	NA	NA
N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]CYCLOPROPANECARBOXAMIDE	1.2066	1.1664	NA	NA
N-(2,6-DIISOPROPYLPHENYL)METHANESULFONAMIDE	2.2474	0.1227	NA	NA
N-(2,6-DIMETHYLPHENYL)-2-(2-OXOPYRROLIDIN-1-YL)ETHANIMIDIC ACID	0.5828	1.7898	NA	NA
N-(2,6-DIMETHYLPHENYL)-2-HYDROXY-ACETAMIDE	2.1158	0.2544	NA	NA
N(2)-ACETYLLYSINE	1.7778	0.5968	NA	NA
N(2)-ACETYL-N-METHYLGLYCINAMIDE	1.9266	0.4420	NA	NA
N,2-DIMETHYL-N-PHENYL-BUTYRAMIDE	1.8277	0.4431	NA	NA
N-(2-FLUOROPHENYL)-3-MORPHOLINO-PROPIONAMIDE	0.3780	1.9917	NA	NA
N-(2-FLURO-ETHYL)-2-METHYL-5Z,8Z,11Z,14Z-EICOSATETRAENOYL AMINE	1.4348	0.9400	NA	NA
N-(2-HYDROXYEICOSANOYL)-4R-HYDROXYSPHINGANINE	1.9214	0.4528	NA	NA
N-(2-HYDROXYETHYL)ISONICOTINAMIDE	1.5321	0.8325	NA	NA
~{N}-(2-HYDROXYETHYL)NICOTINAMIDE	0.6863	1.6828	NA	NA
N-(2-HYDROXYHEXADECANOYL)-4R-HYDROXYSPHINGANINE	1.3548	1.0199	NA	NA
N-(2-KETO-1-METHYL-3,4-DIHYDROQUINOLIN-6-YL)-2,4-DIMETHOXY-BENZENESULFONAMIDE	1.0021	1.3722	NA	NA
N-(2-KETO-2-PIPERIDINO-ETHYL)BENZENESULFONAMIDE	1.0008	1.1165	NA	NA
N-(2-KETOTETRAHYDROFURAN-3-YL)CAPRYLAMIDE	0.3332	1.9540	NA	NA
N-(2-KETOTETRAHYDROFURAN-3-YL)LAURAMIDE	1.8750	0.4909	NA	NA
N(2)-METHYL-L-LYSINE	0.4071	1.9667	NA	NA
N-(2-NITROPHENYL)-2-PHENYL-ACETAMIDE	0.9059	1.3105	NA	NA
N-[2-[[OXO(PYRIDIN-4-YL)METHYL]AMINO]ETHYL]-4-PYRIDINECARBOXAMIDE	1.5036	0.7091	NA	NA
N-(2-PYRIDYL)-2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ACETAMIDE	1.1172	1.2566	NA	NA
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-3-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE	0.9337	1.4343	NA	NA
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE	1.7069	0.6673	NA	NA
N-[(2R,3R,4S,5R)-3,5,6-TRIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE	0.8999	1.4144	NA	NA
N-[(2S,3R)-1,3-DIHYDROXYOCTADECAN-2-YL]ACETAMIDE	2.0588	0.3124	NA	NA
N-[(2S,3R,4E)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]OCTANAMIDE	1.2070	1.1561	NA	NA
N-[(2S,3R,4R,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ETHANIMIDIC ACID	1.5123	0.8256	NA	NA
N-[(2S,3R,4R,5S,6R)-5-HYDROXY-6-METHYLOL-2-[(2S,3R,4S,5S,6R)-2,3,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE	0.1893	2.1854	NA	NA
N^-(3,3-DIMETHYL-4H-ISOQUINOLIN-1-YL)-4-METHOXY-BENZOHYDRAZIDE	0.8731	1.4993	NA	NA
N-(3,4-DIHYDROXYPHENYL)ACETAMIDE	0.4323	1.4595	NA	NA
N-(3-AMINOPROPYL)ACETAMIDE	0.0957	2.2780	NA	NA
N-[3-(DIMETHYLAMINO)-2,2-DIMETHYL-PROPYL]ISONIPECOTAMIDE	1.7218	0.6488	NA	NA
N-[3-(DIMETHYLAMINO)PROPYL]MYRISTAMIDE	1.3478	1.0229	NA	NA
N-[3-(DIMETHYLAMINO)PROPYL]PROPIONAMIDE	0.2466	2.1273	NA	NA
N-(3-ETHOXYPROPYL)-2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRAMIDE	0.5133	1.8610	NA	NA
N-(3-FLUOROPHENYL)-4-METHYL-PIPERAZINE-1-CARBOXAMIDE	0.9002	1.4332	NA	NA
N-(3-PIPERIDYL)PROPIONAMIDE	1.9818	0.3897	NA	NA
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE	1.1733	1.2011	NA	NA
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4-HYDROXY-6-METHYLOL-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-2,4-DIHYDROXY-6-[[(2R,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3-YL]ACETAMIDE	1.0765	1.2926	NA	NA
N4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,4-DIAMINE	1.8708	0.4993	NA	NA
N-[4-[2-[2-(4-ACETAMIDOPHENOXY)ETHOXY]ETHOXY]PHENYL]ACETAMIDE	1.5481	0.8059	NA	NA
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID	0.0017	2.3733	NA	NA
N-(4-ACETAMIDOPHENYL)-2-ETHOXY-ACETAMIDE	1.9725	0.3974	NA	NA
N-(4-ACETAMIDOPHENYL)CYCLOPROPANECARBOXAMIDE	1.1022	1.2376	NA	NA
N-(4-ACETYLPHENYL)-2-CYANO-ACETAMIDE	0.2886	2.0862	NA	NA
N-(4-BROMO-2,5-DIMETHYL-PHENYL)ACETAMIDE	0.4778	1.8836	NA	NA
N-(4-BROMOPHENYL)ISONIPECOTAMIDE	2.0320	0.3425	NA	NA
N-(4-CHLOROPHENYL)PYRROLIDINE-1-CARBOXAMIDE	0.8789	1.4939	NA	NA
N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYLNONANAMIDE	1.1699	1.1699	NA	NA
N-(4-HYDROXY-3-METHYL-PHENYL)ACETAMIDE	1.1401	1.2332	NA	NA
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE	0.6423	1.7282	NA	NA
N-(4-HYDROXYPHENYL)GLYCINE	1.2476	1.1176	NA	NA
N-[4-KETO-4-(PHENETHYLAMINO)BUTYL]CARBAMIC ACID ETHYL ESTER	0.4625	1.8953	NA	NA
N-(4-METHOXYPHENYL)UNDEC-10-ENAMIDE	1.9082	0.4660	NA	NA
N-(4-PIPERIDYL)ACETAMIDE	0.8877	1.4847	NA	NA
N-(4-PIPERIDYL)BENZAMIDE	1.4029	0.8628	NA	NA
N-(4-PIPERIDYL)METHANESULFONAMIDE	2.3253	0.0471	NA	NA
N-(4-PROPOXYPHENYL)ACETAMIDE	0.3522	2.0029	NA	NA
N-(5-ACETAMIDOPENTYL)ACETAMIDE	2.0559	0.3188	NA	NA
N-(5-AMINO-2-METHYL-PHENYL)-4-METHYL-BENZAMIDE	0.3518	2.0034	NA	NA
N-(5-CHLORO-2H-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(OXAN-4-YLOXY)QUINAZOLIN-4-AMINE	0.6225	1.7455	NA	NA
N(5)-ETHYL-L-GLUTAMINE	0.4856	1.8765	NA	NA
N-[6,6-DIMETHYL-5-(1-METHYLPIPERIDINE-4-CARBONYL)-1H,4H,5H,6H-PYRROLO[3,4-C]PYRAZOL-3-YL]-3-METHYLBUTANIMIDIC ACID	1.4280	0.9458	NA	NA
N-6-TRIMETHYLLYSINE	0.9197	1.4550	NA	NA
N8-ACETYLSPERMIDINE	1.4497	0.9253	NA	NA
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE	1.5207	0.8522	NA	NA
N-ACETYLARGININE	1.9947	0.3800	NA	NA
N-ACETYL-BETA-ALANINE	0.8681	1.4966	NA	NA
N-ACETYLHISTAMINE	0.9846	1.3904	NA	NA
N-ACETYLHISTIDINE	0.4816	1.8921	NA	NA
N-ACETYLNEURAMINATE	1.5516	0.8216	NA	NA
N-ACETYLORNITHINE	0.3015	2.0721	NA	NA
N-ACETYLPHENYLALANINE	1.1521	1.1931	NA	NA
N-ACETYLPUTRESCINE	1.0677	1.2459	NA	NA
N-ACETYLSEROTONIN	0.1508	2.2207	NA	NA
N-ACETYLTHREONINE	0.5509	1.8026	NA	NA
N-ACETYLTRYPTOPHAN	2.3484	0.0264	NA	NA
N-ACETYLVALINE	0.9939	1.3807	NA	NA
NAGLY 13:1/24:4	1.3810	0.9938	NA	NA
NAGLY 14:1/18:0	1.0734	1.3007	NA	NA
NAGLY 14:1/24:4	1.9020	0.4728	NA	NA
NAGLYSER 15:0/17:0	2.1099	0.2649	NA	NA
NALORPHINE	1.9082	0.4666	NA	NA
N-AMIDINO-L-GLUTAMATE	1.6683	0.7046	NA	NA
N-[ANILINO(MERCAPTO)METHYLENE]-4-METHYL-BENZAMIDE	1.7542	0.6127	NA	NA
NAPHTHORESORCINOL	1.3077	1.0660	NA	NA
NAPROXEN	0.8714	1.5018	NA	NA
N-BENZHYDRYLMETHANESULFONAMIDE	0.6053	1.7686	NA	NA
N-BENZYL-1H-INDOLE-2-CARBOXAMIDE	0.4728	1.9003	NA	NA
N-BENZYL-2,4,6-TRIMETHYL-BENZENESULFONAMIDE	1.3832	0.9910	NA	NA
N-BUTANOYL-LHOMOSERINE LACTONE	1.3113	1.0458	NA	NA
N-BUTYL OLEATE	2.3489	0.0261	NA	NA
N-CARBAMOYLPUTRESCINE	0.9973	1.3043	NA	NA
N-CYCLOHEXYL-4-(DIMETHYLAMINO)THIOBENZAMIDE	1.0378	1.3359	NA	NA
N-CYCLOHEXYLPYRROLIDINE-1-CARBOXAMIDE	0.7538	1.6178	NA	NA
N-CYCLOOCTYL-2-PHENOXY-PROPIONAMIDE	0.4709	1.9040	NA	NA
N-[(E)-[(2E,4E,7E)-UNDECA-2,4,7-TRIENYLIDENE]AMINO]NITROUS AMIDE	2.3264	0.0483	NA	NA
NICOFIBRATE	1.0466	1.2262	NA	NA
NICOTINAMIDE RIBOSIDE	2.0148	0.3548	NA	NA
NICOTINE	0.3806	1.9932	NA	NA
NICOTINIC ACID	1.0617	1.2911	NA	NA
NIPECOTIC ACID ETHYL ESTER	1.0301	1.1492	NA	NA
N-METHYL-7H-PURIN-6-AMINE	1.8753	0.4968	NA	NA
N-METHYL-D-ASPARTIC ACID	1.8697	0.5027	NA	NA
N-METHYLHISTIDINE	1.1685	1.1674	NA	NA
N-METHYL-L-GLUTAMIC ACID	1.9171	0.4006	NA	NA
N-METHYL-L-ISOLEUCINE	1.2041	1.1561	NA	NA
N-METHYL-N-(O-TOLYL)ACETAMIDE	1.0786	0.6948	NA	NA
N-METHYLPYRROLIDIN-2-ONE	1.9082	0.4654	NA	NA
N-METHYLTRYPTAMINE	1.1594	1.1977	NA	NA
N-METHYLTYRAMINE	1.4018	0.9706	NA	NA
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE	0.8069	0.7638	NA	NA
N,N^-BIS[3-(ETHYLAMINO)PROPYL]BUTANE-1,4-DIAMINE	0.2061	0.5570	NA	NA
N,N^-BIS(P-TOLYL)MALONAMIDE	0.1840	2.0220	NA	NA
N,N-DIISOBUTYLTHIOCARBAMIC ACID S-ETHYL ESTER	2.2453	0.1284	NA	NA
N,N-DIMETHYLHISTIDINE	1.9716	0.3890	NA	NA
N,N-DIMETHYLSPHINGOSINE	1.9517	0.4166	NA	NA
N,N-DIPROPYLTHIOCARBAMIC ACID S-PROPYL ESTER	1.6875	0.6873	NA	NA
N-OLEOYL GLYCINE	0.6073	1.7660	NA	NA
N-OLEOYL PHENYLALANINE	1.5988	0.7761	NA	NA
NORBOLETHONE	0.7773	1.5964	NA	NA
NORBORNAN-2-OL	0.0446	2.3263	NA	NA
NORDAZEPAM	0.4378	1.9371	NA	NA
NORFENEFRINE	1.2759	1.0778	NA	NA
NOROXYCODONE	2.3308	0.0440	NA	NA
NOROXYMORPHONE	1.7910	0.5839	NA	NA
NOTOGINSENOSIDE R2	1.1385	1.2359	NA	NA
N-PHENETHYL-1H-INDOLE-2-CARBOXAMIDE	0.6274	1.7360	NA	NA
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER	0.7140	1.6531	NA	NA
O-(3-TERT-BUTYLPHENYL) (6-METHOXYPYRIDIN-2-YL)METHYLCARBAMOTHIOATE	1.3215	1.0087	NA	NA
O-ANISYL-[(2S,3S)-2-PHENYL-3-PIPERIDYL]AMINE	0.8450	1.5296	NA	NA
OLEIC ACID	1.6987	0.6756	NA	NA
OLEOYL-EA	0.7170	1.6577	NA	NA
OMEPRAZOLE SULFONE	0.4227	1.9519	NA	NA
OXAZEPAM	0.1260	2.2489	NA	NA
OXIRAN-2-YLMETHANOL	1.1026	1.2721	NA	NA
OXIRAN-2-YLMETHYL (5~{Z},8~{Z},11~{Z},14~{Z})-ICOSA-5,8,11,14-TETRAENOATE	1.4706	0.9042	NA	NA
OXYMETHOLONE	1.2931	1.0813	NA	NA
OXYMORPHONE	2.3310	0.0438	NA	NA
PALMITELAIDIC ACID	2.1610	0.2091	NA	NA
PALMITOLEOYL-EA	1.2006	1.1614	NA	NA
PALMITOYL-EA	0.8408	1.5337	NA	NA
PANCRACINE	1.0142	1.3533	NA	NA
PARAXANTHINE	1.0779	1.2958	NA	NA
PC 12:0_22:3	1.0629	1.3118	NA	NA
PC 12:0_24:3	1.0209	1.3536	NA	NA
PC 13:0_22:4	1.1559	1.2163	NA	NA
PC 14:1_21:2	0.8712	1.4952	NA	NA
PC 15:0_20:3	0.6487	1.7227	NA	NA
PC 15:0_21:1	1.7545	0.6194	NA	NA
PC 15:0_22:4	1.0087	1.3616	NA	NA
PC(16:0/16:0)	1.1744	1.1975	NA	NA
PC 17:0_16:2	1.2874	1.0863	NA	NA
PC 18:1_16:2	1.1311	1.2436	NA	NA
PC 19:1_16:3	1.1574	1.2147	NA	NA
PC 20:1_16:2	1.1964	1.1782	NA	NA
PC 21:1_16:2	1.1657	1.1960	NA	NA
PC 8:0_23:0	1.0828	1.2884	NA	NA
PC 8:0_25:0	1.2894	1.0813	NA	NA
PC 8:0_28:3	1.1947	1.1796	NA	NA
PC 9:0_22:1	1.3659	1.0074	NA	NA
PC 9:0_24:1	0.8968	1.4754	NA	NA
PC 9:0_26:1	1.8833	0.4895	NA	NA
PC O-15:0	1.7241	0.6507	NA	NA
PC O-16:0	0.6535	1.7190	NA	NA
PC O-17:0	1.1434	1.2314	NA	NA
PC O-18:1	1.4268	0.9476	NA	NA
PC O-20:1	1.4607	0.9141	NA	NA
PC O-20:3	0.5226	1.8505	NA	NA
PC O-30:0	1.8860	0.4673	NA	NA
PC O-32:0	1.5089	0.8632	NA	NA
PC O-32:1	1.5722	0.8008	NA	NA
PC O-33:1	2.1582	0.1881	NA	NA
PC O-34:1	1.9326	0.4423	NA	NA
PC O-34:2	2.1978	0.1771	NA	NA
PC O-34:3	2.1457	0.2287	NA	NA
PC O-36:3	2.2277	0.1465	NA	NA
PC O-36:4	2.2037	0.1711	NA	NA
PC O-36:5	2.2743	0.1005	NA	NA
PC O-38:4	2.2899	0.0847	NA	NA
PC O-38:6	2.0448	0.3207	NA	NA
PE 10:0_19:0	1.4764	0.8972	NA	NA
PE 10:0_22:1	1.2487	1.0875	NA	NA
PE 19:0_13:1	1.3305	1.0177	NA	NA
PE 20:0_13:1	0.6514	1.7223	NA	NA
PE 8:0_22:0	1.3803	0.9945	NA	NA
PEIMININE	2.3433	0.0315	NA	NA
PELLITORINE	2.3662	0.0085	NA	NA
PENTADECANOYL-EA	1.1584	1.2159	NA	NA
PENTYLENETETRAZOLE	1.3270	1.0390	NA	NA
PE O-15:1_15:0	0.1541	2.2161	NA	NA
PE O-16:1_15:0	0.0970	2.2725	NA	NA
PE O-16:1_18:1	2.3004	0.0654	NA	NA
PE O-16:1_18:2	2.2618	0.1099	NA	NA
PE O-16:1_2:0	1.3954	0.9796	NA	NA
PE O-16:1_20:3	2.3675	0.0060	NA	NA
PE O-16:1_20:4	2.3544	0.0135	NA	NA
PE O-16:2_16:1	1.9060	0.4637	NA	NA
PE O-18:1_20:4	2.3115	0.0613	NA	NA
PE O-18:1_22:6	2.3072	0.0585	NA	NA
PETROMYZONOL	1.7117	0.6619	NA	NA
PGE1-EA	1.3241	1.0501	NA	NA
PHE GLY GLY	1.7494	0.6209	NA	NA
PHENIBUT	2.0900	0.2802	NA	NA
PHENPROMETHAMINE	0.1993	2.0750	NA	NA
PHENYLEPHRINE	0.7667	1.5969	NA	NA
PHENYLETHYLAMINE	0.4599	1.8983	NA	NA
PHEOPHORBIDE A	0.4922	1.8827	NA	NA
PHE PHE	0.3667	2.0065	NA	NA
PHE VAL LYS	2.1969	0.1777	NA	NA
PHYTOSPHINGOSINE	1.0708	1.3016	NA	NA
PIBERALINE	1.2081	0.9767	NA	NA
PI-CER 34:0;3O	0.5960	1.7750	NA	NA
PI-CER 35:0;3O	1.0529	1.3182	NA	NA
PI-CER 36:0;3O	1.6781	0.6922	NA	NA
PILOCARPINE	1.2518	1.1219	NA	NA
PIPECOLIC ACID	1.9500	0.4181	NA	NA
PIPENZOLATE	0.5015	1.8721	NA	NA
PIPERIDINE-2,6-DICARBONITRILE	0.7314	1.6062	NA	NA
PIPERIDINE-3-CARBOXAMIDE	1.7861	0.5742	NA	NA
PIPERIDINE-3-CARBOXYLIC ACID	1.1105	1.1867	NA	NA
PIPERINE	2.2276	0.1474	NA	NA
POLYGODIAL	0.8188	1.5553	NA	NA
PRAZEPAM	0.5681	1.8068	NA	NA
PREGABALIN	1.8443	0.5307	NA	NA
PREGNENOLONE	1.0177	1.3481	NA	NA
PRETILACHLOR	0.9021	1.4597	NA	NA
PRO ALA	0.9281	1.4463	NA	NA
PROGESTERONE	1.0651	1.3086	NA	NA
PRO GLY PRO	1.2975	1.0769	NA	NA
PRO-HYDROXYPRO	0.0161	2.3586	NA	NA
PROPAN-2-YL (Z)-7-[(1R,2R,3R)-3-OXIDANYL-5-OXIDANYLIDENE-2-[(E,3S)-3-OXIDANYLOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOATE	1.4197	0.9553	NA	NA
PROPANE-1,3-DIOL	0.4587	1.8896	NA	NA
PSYCHOTRINE	0.9253	1.4479	NA	NA
PYRIDINE-2,4-DICARBOXYLIC ACID DIETHYL ESTER	0.4955	1.8775	NA	NA
PYRIDINE-3,4-DICARBOXYLIC ACID	1.8562	0.5173	NA	NA
PYRIDINE-4-CARBOXAMIDE	1.3851	0.9016	NA	NA
PYRIDOXAL 5^-PHOSPHATE	1.8870	0.4848	NA	NA
PYRIDOXAMINE	1.5480	0.8134	NA	NA
PYRIDOXINE	1.2819	1.0923	NA	NA
PYRROLIDIN-1-IUM-2-CARBOXYLATE	0.9264	1.4476	NA	NA
QUETIAPINE	1.2042	1.1708	NA	NA
QUINOLIN-4-OL	1.6036	0.7673	NA	NA
QUINOLINE-2,8-DIOL	1.4737	0.8938	NA	NA
QUINOLINIC ACID	1.8223	0.5518	NA	NA
RAC-2,3-DIHYDROXYPROPYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE	1.3464	1.0280	NA	NA
RANITIDINE	0.6962	1.6741	NA	NA
REBOXETINE	1.6071	0.7438	NA	NA
RETRORSINE	1.1957	1.1266	NA	NA
RIBOFLAVIN	0.1025	2.2725	NA	NA
SACCHAROPINE	1.1779	1.1828	NA	NA
S-ALLYLCYSTEINE	0.7085	1.6640	NA	NA
SALSOLINOL	0.0113	2.3636	NA	NA
SARSASAPOGENIN	2.3722	0.0027	NA	NA
SCHAFTOSIDE	0.3009	2.0735	NA	NA
SENKIRKINE	1.6927	0.6820	NA	NA
SERINE	0.5928	1.7813	NA	NA
SINAPINE	0.0428	2.3322	NA	NA
SINAPOYL ALDEHYDE	1.3386	1.0016	NA	NA
SL 23:2;O/21:2	0.0178	2.3571	NA	NA
SL 26:3;O/24:3	0.5245	1.8500	NA	NA
SM 13:0;2O/20:1	1.0465	1.3267	NA	NA
SM 14:1;2O/20:1	0.6866	1.6869	NA	NA
SM 18:2;2O/22:1	1.2244	1.1480	NA	NA
SM 24:0;2O/8:0	0.3999	1.9586	NA	NA
SM 28:2;2O/10:0	0.3048	2.0661	NA	NA
SM 28:2;2O/6:0	0.6602	1.7138	NA	NA
SM 29:1;2O/3:0	0.8908	1.4838	NA	NA
SM 36:1;2O(FA 26:1)	0.6989	1.6758	NA	NA
SM 9:0;2O/25:0	1.1311	1.2388	NA	NA
SM(D18:1/18:1)	0.2075	2.1648	NA	NA
SN-GLYCERO-3-PHOSPHOCHOLINE	1.0393	1.2310	NA	NA
SOLANIDINE	2.1780	0.1969	NA	NA
SOLASODINE	2.1746	0.1993	NA	NA
SOYASAPONIN II	0.1619	2.2130	NA	NA
SPERMIDINE	1.8096	0.5462	NA	NA
SPHINGANINE	1.5249	0.8496	NA	NA
SPHINGOSINE	0.8728	1.5006	NA	NA
SPHINGOSINE-1-PHOSPHOCHOLINE	1.1983	1.1763	NA	NA
SPINACETIN 3-GENTIOBIOSIDE	0.4519	1.9197	NA	NA
SPIRO[INDOLINE-3,3^-PYRROLIDINE]-2-ONE	2.0498	0.3228	NA	NA
ST 24:1;O4;G/18:2	0.9230	1.4519	NA	NA
STEAROYL-EA	1.1583	1.2160	NA	NA
SUCCINIC ACID O1-METHYL ESTER O4-[[(5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHYL] ESTER	0.5727	1.7809	NA	NA
SULFAMETHOXAZOLE	0.0777	2.2972	NA	NA
SULFAMIC ACID [(1R,2S,6S,9R,11S)-4,4,11-TRIMETHYL-11-METHYLOL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER	0.8108	1.5594	NA	NA
SULFAMIC ACID [(2S,6S,9R)-4,4,11,11-TETRAMETHYL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER	0.7467	1.6272	NA	NA
SYMMETRIC DIMETHYL-L-ARGININE	0.8696	1.5038	NA	NA
TANGERETIN	0.9503	1.4240	NA	NA
TAURINE	0.1231	2.2511	NA	NA
TAUROCHOLIC ACID	0.0416	2.3331	NA	NA
TERFENADINE	1.4069	0.9672	NA	NA
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE	1.9387	0.4344	NA	NA
TERT-BUTYL(3-PYRIDYLMETHYL)AMINE	0.9771	1.3925	NA	NA
TETRABUTYLAZANIUM	1.3651	0.8517	NA	NA
TETRADECANEDIOIC ACID	2.0986	0.2741	NA	NA
TETRAHYDROCORTISOL	0.7818	1.5919	NA	NA
TG O-20:4_20:2_20:2	1.6718	0.7013	NA	NA
THIAMINE	0.7550	1.6187	NA	NA
THIAMINE MONOPHOSPHATE	1.2399	1.1351	NA	NA
THIOBENZOIC ACID S-[(Z)-2-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-1-(2-PHOSPHONOOXYETHYL)PROP-1-ENYL] ESTER	1.4518	0.9214	NA	NA
THIOPERAMIDE	1.4854	0.8878	NA	NA
THR VAL LEU	2.0444	0.3193	NA	NA
THYMIDINE	2.1836	0.1827	NA	NA
TIOTROPIUM	1.2719	0.9675	NA	NA
TRANS-3-HYDROXYCOTININE	1.0390	1.3331	NA	NA
TRANS-ZEATIN	1.5259	0.8490	NA	NA
TRAUMATIC ACID	0.8402	1.5251	NA	NA
TRAZODONE	1.6622	0.7128	NA	NA
TREHALOSE	0.6730	1.7018	NA	NA
TRIETHYL(HEXYL)AMMONIUM	1.0562	1.3019	NA	NA
TRIGONELLINE	1.5621	0.8122	NA	NA
TRIMETHOPRIM	0.0368	2.3382	NA	NA
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	1.5291	0.8439	NA	NA
TRIMETHYL(2-{[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	0.8968	1.4754	NA	NA
TRIMETHYL(2-{[(2R)-2-(OCTADECANOYLOXY)-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	1.3202	1.0487	NA	NA
TRIMETHYL(2-{[(2R)-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	2.0817	0.2915	NA	NA
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	0.6214	1.7526	NA	NA
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	1.2221	1.1500	NA	NA
TRIPELENNAMINE	2.0833	0.2487	NA	NA
TRIPHENYLPHOSPHANE OXIDE	0.4961	1.8694	NA	NA
TRIPHENYL PHOSPHATE	1.0874	1.2808	NA	NA
TRIS(2-BUTOXYETHYL) PHOSPHATE	1.5567	0.7551	NA	NA
TRIS[2-(DIMETHYLAMINO)ETHYL]AMINE	1.7657	0.6092	NA	NA
TRYPTAMINE	1.6256	0.7368	NA	NA
TUBERONIC ACID GLUCOSIDE	0.2025	2.1387	NA	NA
TYRAMINE	0.3864	1.9818	NA	NA
TYROSINE	1.2056	1.1658	NA	NA
UREIDOPROPIONIC ACID	0.5855	1.7870	NA	NA
UROCANIC ACID	1.2660	1.1089	NA	NA
VAL GLY VAL	1.6387	0.6570	NA	NA
VALIDAMYCIN	1.3473	1.0269	NA	NA
VAL PRO LEU	1.9417	0.4314	NA	NA
VALSARTAN	0.5755	1.7991	NA	NA
VAL VAL LYS	2.2106	0.1641	NA	NA
VANCOMYCIN	1.1176	1.2512	NA	NA
VERATRIDINE	2.0104	0.3620	NA	NA
VERBENALIN	0.3316	2.0431	NA	NA
VINCOSAMIDE	0.7545	1.6183	NA	NA
VINYLPYRAZINE	1.1588	0.3358	NA	NA
VITEXIN	0.0097	2.3652	NA	NA
XANTHINE	2.1729	0.2020	NA	NA
XANTHOSINE	2.2812	0.0936	NA	NA
(~{Z},12~{R})-12-HYDROXYOCTADEC-9-ENOIC ACID METHYL ESTER	1.7617	0.5796	NA	NA
(Z)-16-(ETHYLCARBAMOYLAMINO)HEXADEC-11-ENOIC ACID	1.7436	0.6295	NA	NA
(Z)-2-DEC-9-ENYLPENT-2-ENEDIOIC ACID	1.3074	1.0345	NA	NA
(Z,2E,4E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENTA-2,4-DIENIMIDIC ACID	2.2810	0.0939	NA	NA
(Z)-2-METHYL-2-BUTENOIC ACID [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-HEXAHYDROXY-6,10,19-TRIMETHYL-24-OXA-4-AZAHEPTACYCLO[12.12.0.02,11.04,9.015,25.018,23.019,25]HEXACOSAN-22-YL] ESTER	2.0266	0.3459	NA	NA
(Z)-2-METHYLBUT-2-ENOIC ACID [(1AR,2S,2AS,5R,5AS,6S,7AS)-2-ACETOXY-5-HYDROXY-5-ISOPROPYL-2A,7A-DIMETHYL-2,3,4,5A,6,7-HEXAHYDRO-1AH-AZULENO[6,7-B]OXIREN-6-YL] ESTER	1.6912	0.6122	NA	NA
(Z)-3-(3,4-DIMETHOXYPHENYL)-2-(3-PYRIDYL)ACRYLONITRILE	1.1447	1.2301	NA	NA
(Z)-3-(4-HYDROXYPHENYL)-N-[4-[[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]BUTYL]ACRYLAMIDE	1.0000	1.3474	NA	NA
(Z)-4-ACETOXY-2-METHYLOL-BUT-2-ENOIC ACID [2-(1-CARBOMETHOXYVINYL)-3-HYDROXY-5-METHYL-4-(1-METHYLOLVINYL)-5-VINYL-CYCLOHEXYL] ESTER	1.2362	1.0993	NA	NA
(Z)-5,8,11-TRIHYDROXYOCTADEC-9-ENOIC ACID	1.6759	0.6947	NA	NA
(Z)-7-[(1R,2R,3R)-2-[(E,3S,7S)-3,7-DIHYDROXYOCT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID	1.1058	1.2690	NA	NA
(Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-KETODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID ISOPROPYL ESTER	1.3138	1.0605	NA	NA
(Z)-7-[(1R,3R,5S)-3,5-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOIC ACID GLYCERYL ESTER	1.0774	1.2966	NA	NA
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID	1.7801	0.5590	NA	NA
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID	2.0153	0.3532	NA	NA
(Z)-OCTADEC-9-ENOIC ACID [(2S)-2-ACETOXY-3-HYDROXY-PROPYL] ESTER	2.1993	0.1740	NA	NA

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

Factors:

F1	Concentration:0.5x | FMT:Post | Sample type:Fecal matter
F2	Concentration:0.5x | FMT:Pre | Sample type:Fecal matter
F3	Concentration:2x | FMT:Post | Sample type:Fecal matter
F4	Concentration:2x | FMT:Pre | Sample type:Fecal matter