Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003172)

(Analysis AN005206)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12	F13	F14	F15	F16
5-Aminovaleric acid	ME828775	2.31	NA	0.62	NA	0.65	NA	0.75	NA	0.82	NA	0.77	NA	1.03	NA	1.06	NA
4-Hydroxybenzaldehyde	ME828218	NA	3.26	NA	0.27	NA	0.67	NA	0.42	NA	0.74	NA	1.21	NA	0.27	NA	1.16
4-Hydroxycoumarin	ME828160	NA	1.78	NA	0.15	NA	0.14	NA	0.16	NA	0.15	NA	2.06	NA	2.60	NA	0.96
Adenosine	ME828019	0.12	6.02	0.01	0.52	0.01	0.52	0.00	0.17	0.00	0.31	0.05	3.06	0.04	2.92	0.04	2.20
2-Isopropylmalic acid	ME828731	2.71	NA	0.17	NA	0.55	NA	0.29	NA	0.37	NA	0.88	NA	1.70	NA	1.34	NA
4-Methoxyphlorizin	ME828762	0.27	NA	1.81	NA	0.24	NA	0.16	NA	0.16	NA	0.15	NA	4.67	NA	0.54	NA
5-Dihydrotestosterone	ME828288	NA	0.03	NA	1.14	NA	2.56	NA	1.48	NA	0.94	NA	0.60	NA	0.04	NA	1.22
Acuminatoside	ME828802	0.24	NA	6.30	NA	0.07	NA	0.04	NA	0.04	NA	0.04	NA	0.41	NA	0.85	NA
ASCORBIC ACID	ME828799	0.30	NA	0.57	NA	0.70	NA	1.20	NA	1.31	NA	2.67	NA	0.39	NA	0.87	NA
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylideneamin	ME828013	NA	0.08	NA	2.31	NA	2.47	NA	0.72	NA	0.41	NA	0.28	NA	0.96	NA	0.77
3-Hydroxybutyric acid	ME828754	0.33	NA	1.04	NA	1.62	NA	1.20	NA	1.45	NA	1.22	NA	0.29	NA	0.85	NA
4-Cyano-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide	ME828494	NA	0.47	NA	1.33	NA	1.15	NA	1.26	NA	1.10	NA	1.00	NA	1.15	NA	0.54
Apigenin	ME828599	NA	6.86	NA	0.02	NA	0.02	NA	0.02	NA	0.02	NA	0.01	NA	0.02	NA	1.02
Ala-Ile	ME828252	0.87	6.18	0.02	0.04	0.42	0.58	0.32	0.25	0.29	0.09	0.60	2.50	0.09	0.43	0.63	2.68
3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid	ME828304	NA	0.15	NA	1.86	NA	2.55	NA	0.78	NA	0.67	NA	0.74	NA	0.19	NA	1.07
7-Methylguanosine	ME828405	NA	2.90	NA	0.36	NA	0.63	NA	0.62	NA	0.50	NA	0.40	NA	1.64	NA	0.94
2-NP-AMOZ	ME828735	0.04	NA	2.23	NA	1.37	NA	1.10	NA	1.11	NA	0.94	NA	0.30	NA	0.90	NA
6-Hydroxyluteolin 3^-methyl ether 7- [ 6"- (3-hydroxy-3-methylglutaryl) glucoside ]	ME828784	1.52	NA	1.38	NA	1.15	NA	0.72	NA	0.46	NA	0.36	NA	1.45	NA	0.95	NA
3,4,5,2^,4^,6^-Hexahydroxychalcone 2^-glucoside	ME828118	4.03	0.76	1.31	0.33	2.96	0.66	0.54	0.10	0.51	0.09	0.51	0.10	1.39	0.30	2.02	0.41
6-Methylquinoline	ME828561	NA	6.09	NA	0.05	NA	0.02	NA	0.06	NA	0.18	NA	0.06	NA	0.13	NA	1.43
7- [ [ O-D-apio-beta-D-furanosyl- (1->2) -O- [ beta-D-glucopyranosyl- (1->4) ] -6-O- (carboxyacetyl) -beta-D-glucopyranosyl ] oxy ] -2- (3,4-dihydroxyphenyl) -5-hydroxy-4H-1-benzopyran-4-one	ME828442	0.60	0.28	3.95	1.77	3.11	1.56	0.29	0.14	0.27	0.12	0.28	0.25	1.00	0.41	1.31	0.67
20-beta-Dihydrocortisol	ME828467	NA	0.41	NA	2.40	NA	1.91	NA	1.15	NA	0.35	NA	0.35	NA	0.19	NA	1.24
(+/-)-Abscisic acid	ME828696	0.37	NA	0.57	NA	0.62	NA	0.46	NA	2.79	NA	1.89	NA	0.32	NA	0.99	NA
19(R)-Hydroxy prostaglandin F2	ME828712	4.46	NA	0.22	NA	0.20	NA	0.14	NA	0.14	NA	0.15	NA	1.91	NA	0.79	NA
3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one	ME828334	NA	0.23	NA	1.45	NA	1.66	NA	0.93	NA	1.03	NA	1.59	NA	0.14	NA	0.96
4-Methoxy PV8	ME828239	NA	0.01	NA	0.03	NA	0.94	NA	1.72	NA	2.08	NA	2.12	NA	0.02	NA	1.08
6,8-Dihydroxy-7,4^-dimethoxyflavone 6-rutinoside	ME828783	0.08	NA	5.47	NA	0.37	NA	0.07	NA	0.08	NA	0.08	NA	0.66	NA	1.18	NA
16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid	ME828710	4.71	NA	0.39	NA	0.18	NA	0.08	NA	0.07	NA	0.39	NA	1.16	NA	1.01	NA
5,7-Dihydroxy-6-C-methylflavone 7-xylosyl- (1->3) -xyloside	ME828772	0.66	NA	3.46	NA	0.46	NA	1.42	NA	0.60	NA	0.32	NA	0.38	NA	0.70	NA
1-Linoleoyl glycerol	ME828146	NA	2.42	NA	0.43	NA	0.19	NA	0.16	NA	0.16	NA	1.89	NA	1.69	NA	1.05
Ala-Phe	ME828506	2.18	8.25	0.00	0.02	0.01	0.02	0.00	0.02	0.01	0.03	0.41	1.68	0.09	0.28	0.62	2.37
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	ME828683	3.80	NA	0.21	NA	0.19	NA	0.15	NA	0.06	NA	1.06	NA	1.27	NA	1.26	NA
(+/-)12(13)-DiHOME	ME828677	4.22	NA	0.20	NA	0.21	NA	0.19	NA	0.14	NA	1.10	NA	0.84	NA	1.11	NA
Asiatic acid	ME828814	5.75	NA	0.05	NA	0.09	NA	0.08	NA	0.08	NA	0.09	NA	0.04	NA	1.82	NA
(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one	ME828689	6.84	NA	0.11	NA	0.08	NA	0.06	NA	0.07	NA	0.09	NA	0.15	NA	0.59	NA
3,3-Dimethyl-5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid	ME828745	0.59	NA	1.01	NA	1.24	NA	1.44	NA	1.13	NA	1.28	NA	0.28	NA	1.03	NA
2-(4-Hydroxyphenyl)ethyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	ME828723	0.34	NA	0.24	NA	1.63	NA	1.74	NA	1.17	NA	1.79	NA	0.20	NA	0.89	NA
5-Hydroxytryptophan	ME828778	3.88	NA	0.29	NA	0.95	NA	0.36	NA	0.38	NA	0.21	NA	0.76	NA	1.18	NA
2"-O-Galloylisovitexin	ME828714	1.47	NA	1.06	NA	0.76	NA	0.43	NA	0.46	NA	0.25	NA	2.41	NA	1.16	NA
Apocynin	ME828219	NA	0.70	NA	1.42	NA	1.27	NA	0.66	NA	0.92	NA	0.72	NA	1.15	NA	1.15
2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid	ME828171	NA	0.01	NA	0.53	NA	2.07	NA	1.13	NA	1.47	NA	1.65	NA	0.07	NA	1.08
4-Methoxycinnamic acid	ME828256	NA	0.14	NA	1.25	NA	0.99	NA	2.07	NA	1.62	NA	0.45	NA	0.43	NA	1.04
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)	ME828164	NA	0.12	NA	0.26	NA	1.48	NA	1.35	NA	1.32	NA	2.04	NA	0.34	NA	1.10
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid	ME828741	0.05	NA	0.06	NA	0.11	NA	1.33	NA	2.79	NA	2.58	NA	0.05	NA	1.03	NA
6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)hexopyranose	ME828788	2.19	NA	1.74	NA	1.60	NA	0.36	NA	0.24	NA	0.38	NA	0.54	NA	0.95	NA
Abietic acid	ME828056	NA	0.42	NA	2.64	NA	1.01	NA	0.51	NA	0.46	NA	0.42	NA	1.53	NA	1.00
3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid	ME828752	3.11	NA	0.46	NA	0.41	NA	0.32	NA	0.49	NA	1.11	NA	1.12	NA	0.98	NA
3-Hydroxy-3-methylglutaric acid	ME828753	0.37	NA	0.99	NA	1.52	NA	0.67	NA	1.10	NA	1.23	NA	0.89	NA	1.24	NA
3,4,4^,alpha-Tetrahydroxy-2^-methoxydihydrochalcone	ME828349	NA	0.17	NA	0.09	NA	0.92	NA	1.80	NA	2.62	NA	1.53	NA	0.12	NA	0.75
16-Hydroxyhexadecanoic acid	ME828711	5.41	NA	0.34	NA	0.12	NA	0.05	NA	0.07	NA	0.19	NA	0.88	NA	0.95	NA
13,14-dihydro Prostaglandin F1?	ME828707	5.87	NA	0.25	NA	0.15	NA	0.14	NA	0.15	NA	0.17	NA	0.71	NA	0.58	NA
Bisoprolol	ME828670	NA	6.07	NA	0.09	NA	0.12	NA	0.09	NA	0.10	NA	0.57	NA	0.12	NA	0.85
1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate (Sodium Salt) Sodium Salt	ME828703	0.65	NA	0.59	NA	0.43	NA	0.56	NA	0.58	NA	3.31	NA	0.87	NA	1.01	NA
1-Nitrosopiperidine (NPIP)	ME828530	NA	0.52	NA	2.38	NA	0.09	NA	0.02	NA	0.02	NA	0.03	NA	4.23	NA	0.72
2-Palmitoylglycerol	ME828303	NA	0.14	NA	1.70	NA	4.39	NA	0.20	NA	0.12	NA	0.16	NA	0.10	NA	1.19
5,7,2^,5^-Tetrahydroxy-6-methoxyflavanone	ME828770	6.94	NA	0.05	NA	0.05	NA	0.04	NA	0.04	NA	0.04	NA	0.06	NA	0.79	NA
3-[3-(beta-D-Glucopyranosyloxy)-2-hydroxyphenyl]propanoic acid	ME828756	0.94	NA	1.10	NA	0.91	NA	0.84	NA	0.68	NA	0.70	NA	1.77	NA	1.06	NA
3-Methoxy prostaglandin F1	ME828329	NA	0.15	NA	1.90	NA	3.16	NA	1.24	NA	0.22	NA	0.21	NA	0.17	NA	0.95
6-Methoxyquinoline	ME828331	NA	5.97	NA	0.07	NA	0.10	NA	0.06	NA	0.07	NA	0.09	NA	0.06	NA	1.57
Aminobutyl benzamide	ME828161	NA	0.26	NA	1.04	NA	1.88	NA	1.01	NA	1.15	NA	1.44	NA	0.24	NA	0.98
8-Hydroxyluteolin 4^-methyl ether 7- (6"^-acetylallosyl) (1->2) (6"-acetylglucoside)	ME828396	2.19	1.56	2.16	1.87	1.40	1.09	0.64	0.44	0.27	0.19	0.48	0.26	0.78	0.43	1.23	1.01
Astragalin	ME828817	0.27	NA	2.72	NA	2.02	NA	0.47	NA	0.43	NA	0.42	NA	0.55	NA	1.13	NA
Agmatine	ME828049	NA	1.15	NA	1.64	NA	0.40	NA	0.15	NA	0.11	NA	0.06	NA	3.40	NA	1.09
5,7,2^-Trihydroxyflavone 7-glucuronide	ME828771	4.06	NA	0.98	NA	0.48	NA	0.23	NA	0.47	NA	0.54	NA	0.45	NA	0.79	NA
6-Hydroxyluteolin 7-sulfate	ME828786	0.46	NA	0.22	NA	2.19	NA	2.28	NA	1.13	NA	0.97	NA	0.22	NA	0.53	NA
Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	ME828827	3.83	NA	0.32	NA	0.28	NA	0.23	NA	0.31	NA	0.44	NA	1.48	NA	1.11	NA
3^-Adenosine monophosphate (3^-AMP)	ME828742	2.20	NA	0.36	NA	0.36	NA	0.14	NA	0.17	NA	2.32	NA	1.42	NA	1.02	NA
11-Deoxy prostaglandin F2	ME828706	0.02	NA	0.13	NA	0.17	NA	1.95	NA	3.29	NA	1.47	NA	0.02	NA	0.95	NA
(+/-)19(20)-DiHDPA	ME828679	0.02	NA	0.01	NA	0.24	NA	2.29	NA	3.39	NA	1.11	NA	0.03	NA	0.91	NA
1-Cyclohexyl-3-[(1S,11aS)-5,11-dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]urea	ME828702	0.15	NA	0.07	NA	0.10	NA	2.07	NA	3.46	NA	1.23	NA	0.07	NA	0.85	NA
5,5-Dimethylhydantoin	ME828769	0.80	NA	0.64	NA	1.40	NA	1.22	NA	1.49	NA	0.73	NA	0.84	NA	0.88	NA
Alanyltyrosine	ME828410	2.31	7.85	0.01	0.03	0.01	0.04	0.01	0.03	0.02	0.07	0.61	2.01	0.08	0.20	0.64	2.10
Biliverdin	ME828481	0.29	1.72	0.16	1.08	0.22	1.29	0.36	1.70	0.40	1.68	0.58	3.21	0.12	1.00	0.30	1.88
Apigetrin	ME828568	NA	6.52	NA	0.04	NA	0.04	NA	0.03	NA	0.04	NA	0.04	NA	0.08	NA	1.21
1-(-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	ME828701	0.72	NA	0.72	NA	0.42	NA	0.29	NA	1.00	NA	3.49	NA	0.44	NA	0.93	NA
3^-C-Glucosylisoliquiritigenin	ME828743	0.57	NA	2.85	NA	1.91	NA	1.06	NA	0.86	NA	0.13	NA	0.07	NA	0.56	NA
Ala-Val	ME828475	NA	4.30	NA	0.02	NA	0.02	NA	0.01	NA	0.04	NA	1.92	NA	0.39	NA	1.31
4-methyl-2-oxopentanoic acid	ME828766	3.39	NA	0.24	NA	0.60	NA	0.27	NA	0.14	NA	0.49	NA	1.73	NA	1.15	NA
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one	ME828205	1.41	1.14	0.99	1.25	1.49	1.57	0.63	0.46	0.75	0.51	0.94	0.64	1.14	1.02	1.12	0.93
2^,4^,6^-Trihydroxy-3^-prenyldihydrochalcone	ME828546	NA	3.97	NA	0.97	NA	0.41	NA	0.32	NA	0.19	NA	0.17	NA	0.75	NA	1.23
9-Oxo-ODE	ME828513	NA	3.73	NA	0.59	NA	0.28	NA	0.15	NA	0.16	NA	0.63	NA	1.84	NA	0.62
Aliarin	ME828503	NA	5.08	NA	0.11	NA	0.24	NA	0.25	NA	0.16	NA	0.18	NA	0.73	NA	1.25
Bamifylline	ME828822	0.03	NA	0.16	NA	1.86	NA	1.28	NA	1.53	NA	1.89	NA	0.04	NA	1.20	NA
2^,4^,3,4,alpha-Pentahydroxydihydrochalcone 3^-C-xyloside	ME828715	0.74	NA	0.13	NA	1.09	NA	0.84	NA	1.80	NA	2.15	NA	0.12	NA	1.14	NA
4-OHE2-1-N3Ade	ME828602	NA	0.29	NA	1.12	NA	0.21	NA	0.17	NA	0.18	NA	0.18	NA	5.42	NA	0.44
Alpha-Zearalanol	ME828383	0.02	0.03	0.16	0.48	0.46	1.29	0.75	2.05	1.08	2.98	1.16	3.36	0.02	0.07	0.53	1.57
(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide	ME828296	NA	6.54	NA	0.01	NA	0.02	NA	0.00	NA	0.00	NA	0.00	NA	0.03	NA	1.40
2-Isopropyl-5-thieno[3,2-b]thiophen-2-yl-1,3,4-oxadiazole	ME828266	NA	0.80	NA	0.19	NA	0.56	NA	1.67	NA	1.85	NA	1.83	NA	0.18	NA	0.92
3-Butene-1,2,3-tricarboxylic acid	ME828750	0.99	NA	0.66	NA	1.01	NA	0.84	NA	1.16	NA	1.85	NA	0.38	NA	1.11	NA
Anisotropine methylbromide	ME828515	NA	0.11	NA	0.11	NA	1.00	NA	1.33	NA	2.11	NA	2.11	NA	0.17	NA	1.05
11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate	ME828705	0.45	NA	1.77	NA	1.00	NA	0.52	NA	0.50	NA	0.41	NA	2.55	NA	0.80	NA
(+/-)9-HpODE	ME828680	3.41	NA	0.16	NA	0.07	NA	0.03	NA	0.02	NA	0.19	NA	3.30	NA	0.83	NA
1"^-Hydroxy-2"^,3"^-Epoxylupinifolin	ME828697	0.54	NA	1.83	NA	1.40	NA	0.55	NA	0.34	NA	0.09	NA	2.18	NA	1.07	NA
Benoxinate	ME828240	NA	0.11	NA	0.93	NA	3.82	NA	0.60	NA	0.72	NA	0.82	NA	0.08	NA	0.92
2,3-Dihydro-1-benzofuran-2-carboxylic acid	ME828720	0.04	NA	0.75	NA	1.74	NA	1.98	NA	1.26	NA	1.26	NA	0.04	NA	0.94	NA
1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one	ME828700	0.97	NA	1.12	NA	0.94	NA	0.75	NA	0.52	NA	0.68	NA	2.23	NA	0.79	NA
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0a,a.0,a]hexadec-10-ene-5-carboxylic acid	ME828046	NA	3.26	NA	0.70	NA	0.54	NA	0.19	NA	0.20	NA	0.23	NA	1.73	NA	1.14
2-Methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid	ME828734	0.24	NA	1.16	NA	2.49	NA	0.68	NA	0.83	NA	0.79	NA	0.78	NA	1.04	NA
2-(2-thienyl)-4H-chromen-4-one	ME828490	NA	0.16	NA	0.28	NA	0.28	NA	1.36	NA	2.45	NA	2.35	NA	0.41	NA	0.71
Atrazine-Desethyl	ME828505	NA	3.89	NA	0.35	NA	0.43	NA	0.44	NA	0.42	NA	0.64	NA	1.24	NA	0.58
1,2,3-cyclopropanetricarboxylic acid	ME828698	1.45	NA	0.61	NA	0.87	NA	0.59	NA	0.69	NA	1.59	NA	1.15	NA	1.05	NA
4-Oxoproline	ME828763	1.63	NA	0.77	NA	1.35	NA	0.80	NA	0.84	NA	0.74	NA	0.92	NA	0.97	NA
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl}-2,5-dihydrofuran-2-one	ME828439	NA	0.17	NA	0.05	NA	0.41	NA	0.92	NA	2.56	NA	2.83	NA	0.07	NA	0.99
Anabasine	ME828634	NA	0.24	NA	0.76	NA	3.31	NA	1.17	NA	1.19	NA	0.27	NA	0.20	NA	0.87
Apigenin 7- (3"-acetyl-6"-E-p-coumaroylglucoside)	ME828598	NA	0.90	NA	0.83	NA	0.78	NA	0.55	NA	0.83	NA	0.79	NA	2.47	NA	0.84
Bis(4-ethylbenzylidene)sorbitol	ME828193	NA	0.58	NA	0.88	NA	0.75	NA	0.91	NA	0.98	NA	1.56	NA	1.39	NA	0.95
Apigenin 7- (2"-glucosyllactate)	ME828810	0.07	NA	0.92	NA	1.53	NA	1.75	NA	1.94	NA	0.61	NA	0.32	NA	0.85	NA
Betaxolol	ME828128	NA	0.99	NA	1.12	NA	1.09	NA	0.48	NA	0.49	NA	0.48	NA	2.49	NA	0.85
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-methyl-5-(propan-2-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	ME828516	NA	0.16	NA	2.47	NA	0.58	NA	0.08	NA	0.08	NA	0.11	NA	3.68	NA	0.83
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid	ME828499	NA	5.27	NA	0.10	NA	0.06	NA	0.03	NA	0.06	NA	0.83	NA	0.22	NA	1.42
Anastatin A	ME828806	0.31	NA	0.73	NA	0.23	NA	0.84	NA	1.32	NA	0.60	NA	3.15	NA	0.82	NA
Bakuchalcone	ME828104	NA	0.49	NA	0.63	NA	2.55	NA	1.28	NA	0.95	NA	0.96	NA	0.25	NA	0.90
1,4-Cyclohexanedicarboxylic acid	ME828699	0.79	NA	2.99	NA	1.28	NA	0.27	NA	0.17	NA	0.48	NA	1.06	NA	0.96	NA
9S,13R-12-Oxophytodienoic acid	ME828220	NA	4.58	NA	0.09	NA	0.11	NA	0.05	NA	0.07	NA	1.26	NA	0.73	NA	1.11
3,4,2^,3^,4^,6^,alpha-Heptahydroxychalcone 2^-glucoside	ME828746	0.56	NA	0.62	NA	3.78	NA	0.37	NA	0.58	NA	0.48	NA	0.16	NA	1.45	NA
5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	ME828575	NA	2.29	NA	0.15	NA	0.20	NA	2.50	NA	0.09	NA	0.39	NA	0.91	NA	1.45
2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	ME828740	2.27	NA	1.30	NA	0.68	NA	0.41	NA	0.35	NA	0.36	NA	1.51	NA	1.12	NA
2-Amino-1,3,4-octadecanetriol	ME828126	NA	3.33	NA	0.54	NA	0.16	NA	0.15	NA	0.58	NA	0.53	NA	1.74	NA	0.97
Benzoic acid + 1O, 1MeO, O-Hex	ME828824	0.07	NA	1.68	NA	3.25	NA	0.47	NA	0.49	NA	0.59	NA	0.44	NA	1.00	NA
2-Methylbenzoic acid	ME828732	1.45	NA	1.75	NA	0.93	NA	0.16	NA	0.15	NA	0.11	NA	1.44	NA	2.01	NA
3,14-dihydro-15-keto-tetranor Prostaglandin E2	ME828629	NA	0.27	NA	0.62	NA	0.25	NA	0.75	NA	0.14	NA	3.89	NA	1.27	NA	0.81
1-Stearoylglycerol	ME828526	NA	2.78	NA	0.29	NA	0.30	NA	0.20	NA	0.21	NA	2.13	NA	1.01	NA	1.07
Atropine	ME828065	0.00	0.01	0.03	0.40	0.25	4.35	0.21	2.02	0.22	2.25	0.27	3.77	0.00	0.03	0.16	2.04
6-Oxycodol N-oxide	ME828361	NA	0.47	NA	1.17	NA	2.90	NA	0.50	NA	0.36	NA	0.43	NA	1.31	NA	0.86
Antiarone A	ME828809	0.61	NA	0.34	NA	0.86	NA	1.66	NA	1.77	NA	1.23	NA	0.77	NA	0.75	NA
2-Methoxy-N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide	ME828112	NA	2.60	NA	0.66	NA	0.53	NA	0.25	NA	0.14	NA	1.19	NA	1.66	NA	0.97
9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester	ME828562	NA	6.15	NA	0.03	NA	0.02	NA	0.08	NA	0.02	NA	0.02	NA	0.32	NA	1.37
2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	ME828739	0.19	NA	0.34	NA	0.94	NA	1.95	NA	1.30	NA	0.15	NA	2.44	NA	0.70	NA
AB-PINACA carboxylic acid metabolite	ME828798	0.07	NA	2.86	NA	0.03	NA	0.03	NA	0.03	NA	0.04	NA	4.53	NA	0.41	NA
(1)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-D-galactitol	ME828686	1.14	NA	0.96	NA	2.08	NA	0.65	NA	0.61	NA	0.84	NA	0.71	NA	1.01	NA
Bis(2-Ethylhexyl) Phthalate	ME828600	0.14	0.23	0.17	0.34	0.53	0.63	2.49	2.93	1.87	2.79	0.79	1.12	0.12	0.19	0.57	1.08
Bispyribac	ME828830	2.02	NA	1.64	NA	0.83	NA	0.05	NA	0.05	NA	0.07	NA	2.34	NA	1.01	NA
2-Aminooctadec-4-yne-1,3-diol	ME828408	NA	5.99	NA	0.04	NA	0.03	NA	0.01	NA	0.01	NA	0.09	NA	0.76	NA	1.08
2-Hydroxymyristic acid	ME828730	4.81	NA	0.17	NA	0.15	NA	0.18	NA	0.20	NA	0.34	NA	1.18	NA	0.98	NA
2^-O-Methyluridine	ME828718	4.89	NA	0.14	NA	0.13	NA	0.04	NA	0.05	NA	0.32	NA	1.03	NA	1.39	NA
2,4-difluorophenyl 4-{[(5-{[(dimethylamino)methylidene]amino}-1,3,4-thiadiazol-2-yl)thio]methyl}benzoate	ME828172	NA	0.26	NA	2.19	NA	4.12	NA	0.60	NA	0.25	NA	0.09	NA	0.25	NA	0.24
3,5-Dimethoxy-4-hydroxybenzaldehyde	ME828309	2.12	0.41	0.37	1.90	0.19	1.41	0.39	0.68	0.41	1.14	0.75	1.33	1.64	1.64	0.88	0.75
4-{5-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}-N,N-dimethylaniline	ME828477	NA	3.24	NA	0.30	NA	0.37	NA	0.68	NA	0.64	NA	0.79	NA	0.40	NA	1.60
2",6"-Di-O-Acetyl isovitexin	ME828713	3.70	NA	1.60	NA	0.19	NA	0.37	NA	0.51	NA	0.47	NA	0.26	NA	0.90	NA
5,2^-Dihydroxy-7,8,6^-trimethoxyflavone 2^-glucuronide	ME828767	0.11	NA	2.20	NA	2.40	NA	0.76	NA	0.65	NA	0.64	NA	0.30	NA	0.92	NA
5,3^,4^,5^-Tetrahydroxy-6,7-dimethoxyflavone	ME828768	2.73	NA	0.67	NA	1.84	NA	0.33	NA	0.26	NA	0.23	NA	0.79	NA	1.16	NA
Bifenazate	ME828604	NA	5.19	NA	0.19	NA	0.19	NA	0.16	NA	0.20	NA	0.88	NA	0.25	NA	0.92
Adenosine 5^-monophosphate	ME828071	NA	0.05	NA	1.77	NA	1.72	NA	1.30	NA	1.44	NA	0.49	NA	0.47	NA	0.76
3,4-EDMA	ME828132	NA	3.23	NA	0.74	NA	0.12	NA	0.10	NA	0.16	NA	0.23	NA	2.34	NA	1.08
4-(trifluoromethyl)nicotinic acid	ME828620	2.02	10.98	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.02	0.01	0.02	0.42	2.45
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one	ME828533	NA	4.05	NA	0.40	NA	0.18	NA	0.12	NA	0.11	NA	0.12	NA	2.02	NA	0.99
2,4-dihydroxyheptadec-16-en-1-yl acetate	ME828484	NA	0.29	NA	1.20	NA	2.53	NA	1.18	NA	0.90	NA	0.63	NA	0.19	NA	1.09
2,4,6-Trihydroxy-2-(4-hydroxybenzyl)-1-benzofuran-3(2H)-one	ME828721	6.96	NA	0.02	NA	0.02	NA	0.01	NA	0.01	NA	0.01	NA	0.02	NA	0.94	NA
Acamprosate	ME828800	0.41	NA	1.00	NA	0.81	NA	0.81	NA	1.00	NA	1.07	NA	1.94	NA	0.96	NA
Bezafibrate	ME828828	2.06	NA	0.26	NA	0.81	NA	0.70	NA	0.59	NA	1.73	NA	0.49	NA	1.35	NA
7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl -D-glucopyranoside	ME828792	0.67	NA	3.22	NA	2.22	NA	0.13	NA	0.19	NA	0.21	NA	0.25	NA	1.10	NA
15-Acetyldeoxynivalenol	ME828708	1.01	NA	0.23	NA	2.16	NA	1.92	NA	1.01	NA	0.59	NA	0.16	NA	0.91	NA
Apiin	ME828812	5.23	NA	0.22	NA	0.02	NA	0.01	NA	0.01	NA	0.07	NA	1.19	NA	1.26	NA
13(S)-HOTrE	ME828556	2.64	1.15	0.26	0.09	0.63	0.02	0.22	0.01	0.40	0.01	1.76	0.12	3.48	3.58	1.17	0.47
3^-Dephosphocoenzyme A	ME828744	0.35	NA	0.20	NA	1.99	NA	2.31	NA	1.87	NA	0.41	NA	0.14	NA	0.74	NA
AZT	ME828443	NA	0.54	NA	0.84	NA	1.72	NA	1.44	NA	1.65	NA	0.62	NA	0.36	NA	0.83
(2-aminoethoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid	ME828687	3.52	NA	0.56	NA	0.66	NA	0.42	NA	0.41	NA	0.54	NA	0.87	NA	1.01	NA
2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside	ME828729	0.17	NA	1.44	NA	1.86	NA	0.90	NA	1.05	NA	1.22	NA	0.55	NA	0.83	NA
4-(3-Hydroxybutyl)phenyl -D-glucopyranoside	ME828760	0.10	NA	2.32	NA	0.60	NA	0.04	NA	0.04	NA	0.05	NA	4.09	NA	0.77	NA
2,2^-Methylenebis(4-methyl-6-tert-butylphenol)	ME828719	0.51	NA	1.16	NA	0.83	NA	0.82	NA	1.06	NA	0.77	NA	2.03	NA	0.82	NA
4-Pyridineacetic acid	ME828381	NA	0.50	NA	1.71	NA	0.61	NA	0.48	NA	0.52	NA	0.84	NA	2.56	NA	0.79
16,17-Dihydroxykauran-18-oic acid	ME828709	1.92	NA	0.74	NA	0.15	NA	0.09	NA	0.08	NA	0.25	NA	4.03	NA	0.75	NA
ALK	ME828662	NA	5.72	NA	0.03	NA	0.03	NA	0.05	NA	0.11	NA	0.54	NA	0.30	NA	1.21
(+/-)13-HODE	ME828678	2.67	NA	0.12	NA	0.06	NA	0.02	NA	0.02	NA	0.36	NA	3.93	NA	0.82	NA
7-Hydroxycoumarine	ME828026	NA	1.25	NA	2.21	NA	1.03	NA	0.50	NA	0.42	NA	0.38	NA	1.09	NA	1.12
Asparagine	ME828816	0.43	NA	0.29	NA	0.87	NA	1.53	NA	1.86	NA	1.89	NA	0.26	NA	0.88	NA
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate	ME829102	2.95	NA	0.77	NA	0.34	NA	0.39	NA	0.30	NA	0.16	NA	1.94	NA	1.17	NA
6-Hydroxymyricetin 3,6,3^,5^-tetramethyl ether 7-glucoside	ME828787	3.42	NA	0.79	NA	0.21	NA	0.10	NA	0.09	NA	0.23	NA	2.07	NA	1.09	NA
12-Oxo phytodienoic acid	ME828165	0.06	2.66	0.01	0.56	0.04	1.11	0.00	0.11	0.00	0.16	0.07	1.42	0.38	7.87	0.05	1.49
10-Nitrolinoleate	ME828642	NA	1.80	NA	0.17	NA	0.21	NA	0.25	NA	0.16	NA	1.05	NA	3.89	NA	0.47
8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid	ME828486	NA	4.58	NA	0.16	NA	0.12	NA	0.03	NA	0.01	NA	0.50	NA	1.65	NA	0.96
{(1R,2R)-2-[(2Z)-5-(Hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetic acid	ME829109	4.11	NA	0.49	NA	0.36	NA	0.31	NA	0.37	NA	0.26	NA	0.85	NA	1.24	NA
4-Pyridoxic acid	ME828764	1.89	NA	0.36	NA	0.46	NA	0.78	NA	0.48	NA	0.46	NA	2.66	NA	0.91	NA
1-Methyladenine	ME828169	NA	2.74	NA	0.78	NA	1.03	NA	0.29	NA	0.11	NA	0.12	NA	1.66	NA	1.27
Amoritin	ME828641	2.68	0.28	0.59	0.06	0.20	0.03	0.06	0.03	0.11	0.03	0.03	0.03	9.65	1.04	1.08	0.11
2-(hydroxymethyl)-6-{5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol	ME828048	NA	0.01	NA	0.08	NA	2.24	NA	2.32	NA	1.47	NA	1.05	NA	0.01	NA	0.81
Aminocarb	ME828238	NA	0.14	NA	1.09	NA	1.81	NA	1.40	NA	1.38	NA	1.08	NA	0.43	NA	0.67
Ampelopsin 3^-methyl ether 4^-rhamnoside	ME828451	3.12	0.30	1.86	0.28	3.01	0.41	0.82	0.14	0.81	0.09	0.77	0.10	1.85	0.21	1.98	0.26
4-chloro-5-morpholino-2-quinoxalin-2-ylpyridazin-3(2H)-one	ME828243	NA	0.08	NA	0.43	NA	0.91	NA	1.85	NA	2.10	NA	1.41	NA	0.45	NA	0.77
5-O-Methyleriodictyol 7-glucosyl- (1->4) -galactoside	ME828779	0.85	NA	2.53	NA	1.42	NA	0.17	NA	0.20	NA	0.24	NA	1.70	NA	0.88	NA
Adenosine 3^5^-cyclic monophosphate	ME828520	NA	1.03	NA	0.02	NA	0.02	NA	0.01	NA	0.01	NA	5.01	NA	0.84	NA	1.07
(9cis)-Retinal	ME828127	NA	1.17	NA	1.24	NA	1.15	NA	0.80	NA	0.74	NA	0.71	NA	1.02	NA	1.16
Benzocaine	ME828823	0.08	NA	0.45	NA	2.87	NA	1.55	NA	1.89	NA	0.27	NA	0.21	NA	0.67	NA
Bis(2-ethylhexyl) amine	ME828122	NA	0.01	NA	0.06	NA	1.39	NA	1.39	NA	2.04	NA	1.94	NA	0.04	NA	1.14
(1r,3R,4s,5S)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid	ME828015	NA	1.28	NA	2.27	NA	1.00	NA	0.47	NA	0.40	NA	0.37	NA	1.10	NA	1.10
4-Methyl PV8	ME828272	NA	0.02	NA	0.09	NA	1.69	NA	1.58	NA	1.57	NA	1.93	NA	0.03	NA	1.09
4-Methylumbelliferyl--D-glucopyranoside	ME828434	NA	0.33	NA	0.05	NA	0.21	NA	2.21	NA	2.29	NA	1.60	NA	0.11	NA	1.20
1-[(2R,4S,5R)-5-(3-Cyclohexyl-1-methyl-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]-N-(4-methoxybenzyl)methanamine	ME828644	NA	6.30	NA	0.09	NA	0.07	NA	0.08	NA	0.07	NA	0.32	NA	0.17	NA	0.91
Allyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate	ME828207	NA	0.19	NA	1.48	NA	2.40	NA	1.39	NA	1.43	NA	0.40	NA	0.40	NA	0.32
1-O-b-D-glucopyranosyl sinapate	ME828704	0.09	NA	0.51	NA	1.50	NA	1.50	NA	1.74	NA	1.32	NA	0.36	NA	0.98	NA
5-Hydroxy-7,4^-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside	ME828777	6.16	NA	0.18	NA	0.16	NA	0.16	NA	0.18	NA	0.19	NA	0.17	NA	0.79	NA
2-(Acetylamino)hexanoic acid	ME828725	2.37	NA	1.07	NA	0.40	NA	0.49	NA	0.48	NA	0.51	NA	1.77	NA	0.91	NA
5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one	ME828156	NA	0.10	NA	2.52	NA	2.55	NA	0.66	NA	0.48	NA	0.36	NA	0.32	NA	1.02
Afzelin	ME828528	1.21	0.91	5.45	2.09	1.26	0.47	0.34	0.07	0.13	0.08	0.10	0.09	1.39	0.56	1.31	0.52
5^-S-Methyl-5^-thioadenosine	ME828066	NA	0.57	NA	1.54	NA	0.92	NA	1.08	NA	0.44	NA	0.33	NA	2.30	NA	0.81
4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside	ME828765	1.31	NA	0.90	NA	1.49	NA	1.13	NA	0.80	NA	0.74	NA	0.70	NA	0.92	NA
4^-Methoxyacetophenone	ME828356	NA	1.30	NA	0.35	NA	0.56	NA	1.11	NA	1.34	NA	1.91	NA	0.55	NA	0.88
4-Coumaric acid	ME828142	NA	0.60	NA	1.87	NA	1.97	NA	0.45	NA	0.81	NA	1.09	NA	0.24	NA	0.98
3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O- (beta-D-xylopyranosyl- (1->6) -beta-D-glucopyranoside)	ME828748	0.83	NA	0.36	NA	0.07	NA	0.08	NA	0.06	NA	0.07	NA	5.93	NA	0.60	NA
3^,5,7-Trihydroxy-4^-methoxyflavanone	ME828436	0.40	1.48	0.20	0.38	0.63	1.85	1.24	1.20	1.07	1.30	2.03	1.85	0.29	0.42	0.38	1.28
5-Hydroxy-6,7,3^,4^,5^-pentamethoxyflavanone 5-O-rhamnoside	ME828776	0.32	NA	0.11	NA	0.10	NA	0.10	NA	0.12	NA	6.23	NA	0.13	NA	0.89	NA
4-Hydroxyindole	ME828522	NA	2.05	NA	1.67	NA	0.37	NA	0.13	NA	0.19	NA	0.16	NA	2.68	NA	0.75
6-Hydrocodol N-oxide	ME828322	NA	0.56	NA	0.88	NA	3.88	NA	0.65	NA	0.27	NA	0.83	NA	0.36	NA	0.57
4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-(-D-glucopyranosyloxy)phenyl -D-glucopyranoside	ME828608	NA	4.88	NA	0.12	NA	0.10	NA	0.59	NA	0.69	NA	0.40	NA	0.45	NA	0.76
Acetylvanillin p	ME828462	NA	0.90	NA	0.61	NA	1.39	NA	0.93	NA	1.32	NA	1.11	NA	0.87	NA	0.87
Aconitic Acid	ME828801	0.53	NA	0.50	NA	0.92	NA	1.20	NA	1.23	NA	1.91	NA	0.51	NA	1.22	NA
5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	ME828773	0.09	NA	2.27	NA	2.80	NA	0.74	NA	0.51	NA	0.30	NA	0.31	NA	0.97	NA
Adenine	ME828465	1.70	6.47	0.11	0.04	0.11	0.02	0.04	0.02	0.06	0.02	0.65	0.80	0.58	3.00	0.54	1.87
4-AMINOBUTANOATE	ME828039	NA	1.71	NA	0.43	NA	0.61	NA	0.57	NA	0.48	NA	1.95	NA	1.27	NA	0.98
(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one	ME828388	NA	2.81	NA	0.46	NA	1.11	NA	0.72	NA	0.45	NA	0.44	NA	0.98	NA	1.04
2-(acetylamino)-4-(methylthio)butanoic acid	ME828726	4.47	NA	0.02	NA	0.02	NA	0.03	NA	0.05	NA	1.65	NA	0.39	NA	1.37	NA
Alimemazine	ME828804	3.24	NA	0.06	NA	0.08	NA	0.06	NA	0.07	NA	1.62	NA	0.35	NA	2.51	NA
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid	ME828404	1.21	0.63	1.14	0.61	2.17	0.20	2.02	0.17	2.16	0.13	2.09	0.29	0.75	0.53	1.54	0.36
4-Acetamidobutanoic acid	ME827993	NA	2.33	NA	0.89	NA	0.94	NA	0.59	NA	0.61	NA	0.54	NA	1.04	NA	1.06
2-Aminooctanedioic acid	ME828727	0.85	NA	0.73	NA	0.96	NA	1.16	NA	1.02	NA	0.72	NA	1.43	NA	1.13	NA
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide	ME828569	NA	0.11	NA	0.24	NA	1.08	NA	1.64	NA	1.60	NA	2.01	NA	0.27	NA	1.04
6-Gingerol	ME828645	NA	5.13	NA	0.15	NA	0.16	NA	0.12	NA	0.11	NA	0.86	NA	0.38	NA	1.09
2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one	ME828025	NA	0.79	NA	1.22	NA	1.63	NA	0.68	NA	0.81	NA	0.95	NA	0.94	NA	0.99
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME828343	NA	4.29	NA	0.32	NA	0.55	NA	0.43	NA	0.38	NA	0.57	NA	0.42	NA	1.05
17-Methyl-androstan-3-hydroxyimine-17-ol	ME828545	NA	4.05	NA	0.12	NA	0.32	NA	0.24	NA	0.35	NA	0.72	NA	0.95	NA	1.25
Aldicarb-sulfoxide	ME828647	3.82	4.31	0.01	0.02	0.01	0.01	0.01	0.01	0.01	0.09	0.85	4.38	0.02	0.04	0.81	1.61
Ancymidol	ME828807	0.25	NA	0.71	NA	0.59	NA	0.23	NA	4.97	NA	0.23	NA	0.28	NA	0.74	NA
Anisotropine Methylbromide	ME828474	NA	0.23	NA	0.17	NA	1.71	NA	1.63	NA	1.47	NA	1.68	NA	0.12	NA	0.99
3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid	ME828757	1.23	NA	1.17	NA	0.40	NA	0.60	NA	0.72	NA	0.72	NA	2.14	NA	1.02	NA
5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	ME828781	0.14	NA	4.74	NA	0.18	NA	0.06	NA	0.04	NA	0.05	NA	1.84	NA	0.95	NA
5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	ME828774	3.87	NA	0.15	NA	0.09	NA	0.03	NA	0.03	NA	0.16	NA	2.77	NA	0.91	NA
Benthiavalicarb-isopropyl	ME828580	2.74	5.53	0.02	0.14	0.04	0.09	0.03	0.06	0.03	0.08	1.22	2.62	0.36	0.62	0.81	1.60
1,4-dihydroxyheptadec-16-en-2-yl acetate	ME828175	NA	0.03	NA	5.19	NA	1.28	NA	0.05	NA	0.05	NA	0.22	NA	0.01	NA	1.17
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME828489	NA	3.22	NA	0.75	NA	0.76	NA	0.18	NA	0.26	NA	1.02	NA	0.76	NA	1.05
6-Hydroxyluteolin 7-sophoroside	ME828785	0.15	NA	4.41	NA	0.06	NA	0.05	NA	0.06	NA	0.07	NA	2.49	NA	0.70	NA
1-Methylguanine	ME828527	NA	3.07	NA	0.35	NA	0.51	NA	0.55	NA	0.43	NA	0.37	NA	1.71	NA	1.01
3,4-Dihydroxy-L-phenylalanine	ME828749	3.04	NA	0.26	NA	0.78	NA	0.60	NA	0.73	NA	1.05	NA	0.19	NA	1.36	NA
6-Prostaglandin I1	ME828790	4.47	NA	0.53	NA	0.09	NA	0.18	NA	0.05	NA	0.16	NA	1.38	NA	1.15	NA
1-Stearoyl-sn-glycero-3-phosphocholine	ME828096	NA	4.10	NA	0.31	NA	0.33	NA	0.26	NA	0.31	NA	0.93	NA	0.72	NA	1.03
Benzoic acid + 2O, O-Hex	ME828826	0.62	NA	3.83	NA	1.39	NA	0.09	NA	0.11	NA	0.20	NA	0.82	NA	0.94	NA
11-nor-9-Carboxy-Delta-9-THC-D9	ME828551	NA	0.71	NA	0.05	NA	0.07	NA	4.83	NA	0.15	NA	0.33	NA	0.75	NA	1.13
2-Oxindole	ME828456	NA	1.23	NA	0.72	NA	0.12	NA	0.06	NA	0.05	NA	0.07	NA	5.04	NA	0.71
5-Fluoro-3,5-AB-PFUPPYCA	ME828152	NA	0.61	NA	0.63	NA	2.17	NA	0.21	NA	0.89	NA	0.12	NA	2.38	NA	1.00
Ascorbic acid	ME828813	0.43	NA	0.55	NA	0.81	NA	0.89	NA	1.22	NA	2.97	NA	0.28	NA	0.84	NA
2-[3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl hexopyranoside	ME828738	2.42	NA	0.34	NA	1.17	NA	1.26	NA	0.84	NA	0.51	NA	0.42	NA	1.03	NA
(2R,3R,4S,5S,6R)-2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol	ME828487	NA	0.19	NA	3.85	NA	1.24	NA	0.58	NA	0.24	NA	0.76	NA	0.16	NA	0.99
2-{3-[(4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-methylpropanoic acid	ME828069	NA	1.83	NA	1.22	NA	0.77	NA	0.31	NA	0.32	NA	0.25	NA	2.06	NA	1.23
Ala-Leu	ME828277	NA	1.08	NA	0.08	NA	0.49	NA	0.68	NA	1.48	NA	2.75	NA	0.21	NA	1.22
Anhydroicaritin 3-rhamnosyl- (1->2) -rhamnoside	ME828181	NA	0.05	NA	2.51	NA	2.12	NA	0.56	NA	0.22	NA	0.03	NA	0.36	NA	2.15
(1R,2S,3R,4R)-3-[(Cyclopentylmethyl)amino]-4-phenyl-1,2-cyclopentanediol	ME828111	NA	0.50	NA	2.20	NA	1.81	NA	0.06	NA	0.27	NA	0.17	NA	2.04	NA	0.95
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0a,]undec-6-ene-6-carboxylic acid	ME828312	NA	0.22	NA	0.63	NA	0.49	NA	1.46	NA	2.75	NA	1.02	NA	0.54	NA	0.90
BMK methyl glycidate	ME828208	NA	0.26	NA	0.16	NA	1.70	NA	1.77	NA	1.50	NA	1.40	NA	0.18	NA	1.03
2^-Hydroxyfurano [ 2",3":4^,3^ ] chalcone	ME828653	1.71	8.19	0.01	0.02	0.01	0.02	0.01	0.02	0.01	0.02	0.46	2.75	0.03	0.21	0.36	2.18
(3R,4S)-4-[2-(Cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide	ME828656	NA	4.51	NA	0.26	NA	0.17	NA	0.15	NA	0.18	NA	1.71	NA	0.29	NA	0.73
(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1,3,6-Tetramethyl-9-methylene-4-oxo-1,1a,4,5,6,7,7a,8,9,10,11,11a-dodecahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulene-4a,7,8-triyl triacetate	ME828043	NA	0.04	NA	0.02	NA	1.30	NA	2.12	NA	2.10	NA	1.40	NA	0.01	NA	1.01
4,2^-Dihydroxy-4^,6^-dimethoxychalcone 4-glucoside	ME828759	0.02	NA	3.12	NA	1.43	NA	0.88	NA	1.28	NA	0.65	NA	0.08	NA	0.54	NA
11-Hydroxy-Delta-9-Thc	ME828496	NA	0.07	NA	0.13	NA	1.51	NA	2.05	NA	1.41	NA	1.73	NA	0.06	NA	1.03
1-Dodecyl-2-pyrrolidinone	ME828004	NA	0.03	NA	0.23	NA	1.41	NA	2.03	NA	1.64	NA	1.53	NA	0.04	NA	1.09
5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid	ME828780	0.49	NA	1.38	NA	3.03	NA	1.23	NA	0.37	NA	0.24	NA	0.35	NA	0.91	NA
[2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate	ME829101	5.75	NA	0.07	NA	0.06	NA	0.06	NA	0.10	NA	0.48	NA	0.37	NA	1.12	NA
1-Tetradecylamine	ME828552	NA	0.07	NA	0.07	NA	0.31	NA	1.06	NA	2.51	NA	3.03	NA	0.06	NA	0.88
2^-Deoxyguanosine 5^-monophosphate (dGMP)	ME828716	0.20	NA	2.38	NA	2.03	NA	0.65	NA	0.58	NA	0.66	NA	0.79	NA	0.72	NA
3,6,9,12-Tetraoxatetracosan-1-ol	ME828384	NA	0.45	NA	1.00	NA	2.06	NA	0.64	NA	1.07	NA	0.82	NA	1.00	NA	0.95
3-Geranyl-4,2^,4^,6^-tetrahydroxy-5-prenyldihydrochalcone	ME828751	3.18	NA	0.11	NA	0.08	NA	0.08	NA	0.09	NA	1.90	NA	1.68	NA	0.88	NA
6,7,3^,4^-Tetrahydroxyaurone 6- (4",6"-diacetylglucoside)	ME828782	5.16	NA	0.34	NA	0.19	NA	0.20	NA	0.16	NA	0.17	NA	0.12	NA	1.64	NA
8-Iso-15-keto-prostaglandin-F2	ME828794	4.62	NA	0.30	NA	0.47	NA	0.18	NA	0.18	NA	1.08	NA	0.35	NA	0.81	NA
9-(2,3-dihydroxypropoxy)-9-oxononanoic acid	ME828795	1.17	NA	0.58	NA	0.34	NA	0.18	NA	0.19	NA	0.88	NA	4.26	NA	0.40	NA
Arecoline	ME828498	NA	0.16	NA	1.39	NA	0.18	NA	0.14	NA	0.11	NA	0.07	NA	5.34	NA	0.59
2-Furoic acid	ME828150	1.38	0.01	0.71	0.06	0.96	0.05	2.44	0.07	3.41	0.07	3.32	0.07	1.16	0.04	2.21	0.04
2^-Hydroxyaurone 2^-gentiobioside	ME828373	0.82	0.47	1.02	1.93	0.22	2.17	0.08	2.66	0.10	2.68	0.10	1.31	0.71	0.71	0.32	0.70
1,3-Dimethylbutylamine	ME828037	NA	0.07	NA	0.11	NA	2.06	NA	1.63	NA	1.57	NA	1.54	NA	0.01	NA	1.01
All trans retinal	ME828314	NA	0.82	NA	1.78	NA	1.39	NA	0.98	NA	0.38	NA	0.83	NA	1.07	NA	0.76
4-Fluoro-N-{7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}benzamide	ME828761	2.16	NA	0.43	NA	0.30	NA	0.77	NA	1.00	NA	0.03	NA	2.31	NA	1.00	NA
5-[(2R,5S,10R,11S,14S,15R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0?,.0aa,a]heptadec-6-en-14-yl]-2H-pyran-2-one	ME828512	NA	0.30	NA	0.27	NA	1.26	NA	1.47	NA	1.16	NA	2.34	NA	0.29	NA	0.90
Benzoic acid + 1O, O-Hex	ME828825	2.44	NA	1.34	NA	0.56	NA	0.19	NA	0.17	NA	0.17	NA	2.10	NA	1.04	NA
3-Isopropylmalic acid	ME828755	3.93	NA	0.54	NA	0.41	NA	0.29	NA	0.29	NA	0.39	NA	1.04	NA	1.11	NA
1-(4-benzhydrylpiperazino)-3-[4-(1,2,3-thiadiazol-4-yl)phenoxy]-2-propanol	ME828295	NA	0.66	NA	0.49	NA	1.01	NA	1.32	NA	1.59	NA	1.48	NA	0.56	NA	0.90
Alloxydim	ME828805	0.28	NA	0.32	NA	2.26	NA	1.48	NA	0.99	NA	1.57	NA	0.14	NA	0.96	NA
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one	ME828016	NA	0.19	NA	2.91	NA	2.06	NA	0.46	NA	0.44	NA	0.42	NA	0.40	NA	1.11
Adunctin E	ME828222	0.04	0.24	0.02	0.17	0.03	2.00	0.03	3.65	0.03	3.89	0.96	2.58	0.03	0.19	0.09	2.05
Anguvetin	ME828808	5.94	NA	0.16	NA	0.16	NA	0.16	NA	0.16	NA	0.21	NA	0.16	NA	1.04	NA
Acetophenone	ME828183	NA	3.55	NA	1.02	NA	0.46	NA	0.50	NA	0.39	NA	0.21	NA	0.64	NA	1.23
Anthocyanidin base+3O, O-MalonylHex	ME828269	NA	0.19	NA	1.55	NA	3.76	NA	0.52	NA	0.49	NA	0.33	NA	0.25	NA	0.91
2-Methylbutyl beta-D-glucopyranoside	ME828733	0.10	NA	0.10	NA	1.94	NA	2.17	NA	1.90	NA	0.74	NA	0.10	NA	0.94	NA
Azithromycin	ME828632	NA	4.66	NA	0.50	NA	0.31	NA	0.30	NA	0.25	NA	0.26	NA	1.00	NA	0.72
(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid	ME828584	NA	1.79	NA	1.14	NA	0.10	NA	0.11	NA	0.07	NA	0.07	NA	3.98	NA	0.74
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one	ME828450	NA	0.58	NA	1.30	NA	2.49	NA	0.49	NA	0.59	NA	0.78	NA	0.81	NA	0.95
Acetylarginine	ME828321	NA	3.60	NA	0.26	NA	0.15	NA	0.55	NA	1.03	NA	0.75	NA	0.44	NA	1.22
(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid	ME828688	5.17	NA	0.34	NA	0.16	NA	0.10	NA	0.10	NA	0.55	NA	0.68	NA	0.91	NA
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one	ME828229	NA	1.50	NA	2.04	NA	1.95	NA	0.35	NA	0.29	NA	0.37	NA	0.33	NA	1.17
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid	ME828411	NA	0.85	NA	0.07	NA	0.51	NA	0.90	NA	1.54	NA	2.93	NA	0.08	NA	1.12
Aspalathin	ME828815	0.19	NA	0.07	NA	1.10	NA	1.62	NA	2.11	NA	1.78	NA	0.08	NA	1.04	NA
Azelaic acid	ME828821	4.17	NA	0.30	NA	0.24	NA	0.19	NA	0.18	NA	0.27	NA	1.57	NA	1.07	NA
(2E,2^E)-N,N^-1,4-Butanediylbis[3-(4-hydroxyphenyl)acrylamide]	ME828375	NA	6.47	NA	0.01	NA	0.02	NA	0.01	NA	0.01	NA	0.01	NA	0.02	NA	1.46
Betanechol	ME828514	NA	1.05	NA	1.04	NA	0.51	NA	0.62	NA	0.50	NA	1.25	NA	1.70	NA	1.32
2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside	ME828728	0.30	NA	1.61	NA	1.93	NA	0.26	NA	0.31	NA	0.54	NA	2.03	NA	1.02	NA
7-{[(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one	ME828471	NA	3.04	NA	0.90	NA	0.26	NA	0.07	NA	0.07	NA	0.86	NA	1.75	NA	1.05
ADENOSINE 2^,3^-CYCLIC PHOSPHATE	ME828676	1.97	NA	0.07	NA	0.06	NA	0.13	NA	0.17	NA	2.87	NA	1.77	NA	0.97	NA
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one	ME828057	NA	3.25	NA	0.93	NA	0.24	NA	0.08	NA	0.07	NA	0.54	NA	1.43	NA	1.47
1,2-dihydroxyheptadec-16-yn-4-yl acetate	ME828130	NA	0.01	NA	1.22	NA	2.22	NA	1.57	NA	1.15	NA	0.68	NA	0.01	NA	1.14
3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one	ME828154	NA	2.45	NA	0.81	NA	0.87	NA	0.44	NA	0.67	NA	0.79	NA	0.92	NA	1.06
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 6-O-(6-deoxy--L-mannopyranosyl)--D-glucopyranoside	ME828724	3.22	NA	0.30	NA	0.26	NA	0.38	NA	0.43	NA	0.54	NA	1.49	NA	1.39	NA
Aspartame	ME828534	NA	4.35	NA	0.01	NA	0.01	NA	0.01	NA	0.02	NA	2.19	NA	0.10	NA	1.32
(1S,4R,6S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl hexopyranoside	ME828685	3.53	NA	0.62	NA	0.13	NA	0.03	NA	0.05	NA	0.26	NA	2.58	NA	0.80	NA
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid	ME828593	NA	0.24	NA	0.08	NA	0.10	NA	0.96	NA	4.22	NA	1.35	NA	0.10	NA	0.94
Bisacodyl	ME828829	4.66	NA	0.14	NA	0.27	NA	0.20	NA	0.24	NA	1.44	NA	0.15	NA	0.90	NA
2-[(3R,4S)-3-({5-[(Phenylsulfanyl)methyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]-N-(1,3-thiazol-2-yl)acetamide	ME828736	0.22	NA	0.23	NA	0.60	NA	1.05	NA	2.30	NA	2.27	NA	0.49	NA	0.85	NA
(2R,3R,4S,5S,6R)-2-{[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol	ME828068	NA	0.49	NA	1.36	NA	1.35	NA	0.51	NA	0.70	NA	0.83	NA	1.77	NA	0.99
Anthranilic acid	ME828537	NA	1.51	NA	0.90	NA	0.12	NA	0.25	NA	0.24	NA	0.17	NA	4.18	NA	0.62
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O--D-xylopyranosyl--D-glucopyranoside	ME828722	3.78	NA	0.57	NA	0.15	NA	0.13	NA	0.10	NA	0.45	NA	1.09	NA	1.73	NA
Atenolol	ME828424	NA	4.52	NA	1.18	NA	0.38	NA	0.03	NA	0.03	NA	0.05	NA	0.53	NA	1.28
2^-Deoxyinosine	ME828717	5.35	NA	0.20	NA	0.20	NA	0.14	NA	0.13	NA	0.12	NA	0.11	NA	1.75	NA
(1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0a,a.0,a.0,a.0,al]tetracos-15-en-23-one	ME828510	NA	0.07	NA	0.06	NA	0.38	NA	2.04	NA	1.26	NA	3.07	NA	0.07	NA	1.04
9-Oxo-10(E),12(E)-octadecadienoic acid	ME828260	NA	4.45	NA	0.14	NA	0.07	NA	0.07	NA	0.04	NA	1.04	NA	1.09	NA	1.09
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one	ME828468	NA	6.61	NA	0.01	NA	0.03	NA	0.01	NA	0.02	NA	0.02	NA	0.02	NA	1.28
2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid	ME828737	3.60	NA	0.89	NA	0.60	NA	0.27	NA	0.14	NA	0.23	NA	1.33	NA	0.94	NA
4-Methoxybenzaldehyde	ME828000	NA	0.00	NA	0.17	NA	1.71	NA	1.49	NA	1.45	NA	1.97	NA	0.01	NA	1.19
Apigenin 7- (6"^-acetylallosyl- (1->2) glucoside)	ME828811	1.04	NA	1.49	NA	1.01	NA	0.68	NA	0.43	NA	0.40	NA	2.17	NA	0.79	NA
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one	ME828558	NA	5.64	NA	0.11	NA	0.31	NA	0.11	NA	0.12	NA	0.17	NA	0.13	NA	1.41
1,5-Isoquinolinediol	ME828596	NA	2.05	NA	2.14	NA	0.05	NA	0.02	NA	0.04	NA	0.06	NA	2.85	NA	0.79
(2E)-5-{(1R,4aS,5S,6R,8aS)-5-[(-D-Glucopyranosyloxy)methyl]-6-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl}-3-methyl-2-penten-1-yl -D-glucopyranoside	ME828431	NA	4.12	NA	1.08	NA	0.42	NA	0.06	NA	0.07	NA	0.11	NA	1.00	NA	1.14
3-{2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one	ME828344	NA	3.53	NA	0.11	NA	0.35	NA	0.35	NA	0.63	NA	1.58	NA	0.33	NA	1.12
19-Norandrostenedione	ME828387	NA	0.24	NA	1.03	NA	0.72	NA	0.54	NA	1.08	NA	1.51	NA	1.88	NA	0.99
3,4-Methylenedioxy--pyrrolidinopropiophenone	ME828275	NA	2.51	NA	2.09	NA	0.23	NA	0.07	NA	0.02	NA	0.02	NA	1.99	NA	1.08
2-Isobutyl-3-methoxypyrazine	ME828535	NA	0.25	NA	2.07	NA	1.68	NA	0.56	NA	0.58	NA	0.82	NA	1.28	NA	0.74
3,4,2^-Trihydroxy-6",6"-dimethylpyrano [ 2",3":4^,3^ ] chalcone	ME828247	0.07	0.36	0.16	0.33	1.52	4.72	2.68	0.74	1.30	0.26	1.44	0.42	0.17	0.37	0.63	0.85
9-HOTrE	ME828796	5.23	NA	0.09	NA	0.19	NA	0.09	NA	0.09	NA	0.37	NA	0.82	NA	1.12	NA
3^,4^-Methylenedioxy-2,4,6,beta-tetramethoxychalcone	ME828354	NA	0.66	NA	0.93	NA	1.48	NA	1.60	NA	1.16	NA	1.14	NA	0.21	NA	0.82
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ME828064	NA	2.09	NA	1.35	NA	1.02	NA	0.52	NA	0.39	NA	0.51	NA	1.10	NA	1.02
Avocadyne Acetate	ME828819	0.35	NA	0.16	NA	0.19	NA	0.69	NA	1.16	NA	1.56	NA	3.28	NA	0.61	NA
2^-Deoxyadenosine	ME828470	NA	4.87	NA	0.19	NA	0.08	NA	0.03	NA	0.02	NA	0.09	NA	1.53	NA	1.19
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide	ME828054	NA	0.02	NA	0.30	NA	2.15	NA	1.73	NA	1.51	NA	1.19	NA	0.03	NA	1.07
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one	ME828690	6.91	NA	0.01	NA	0.03	NA	0.01	NA	0.01	NA	0.01	NA	0.02	NA	1.02	NA
Atazanavir	ME828818	0.07	NA	2.14	NA	1.19	NA	0.83	NA	0.44	NA	0.27	NA	2.17	NA	0.89	NA
6-beta-Hydrocortisol	ME828789	1.86	NA	0.06	NA	0.07	NA	0.04	NA	0.04	NA	0.17	NA	4.90	NA	0.87	NA
7,7-dimethyl-3-spiro(4,4,-dimethyl-2,6-dioxocyclohexyl)-1,2,3,4,5,6,7,8-octahydro-5-quinolinone	ME828791	0.02	NA	0.16	NA	1.99	NA	1.44	NA	1.44	NA	1.87	NA	0.02	NA	1.06	NA
1,5-Naphthalenediamine	ME828211	NA	1.90	NA	0.69	NA	0.90	NA	0.53	NA	1.19	NA	1.46	NA	0.17	NA	1.16
5-Hydroxy-6",6"-dimethylpyrano [ 2",3":7,8 ] flavone	ME828622	7.82	1.13	0.06	0.02	0.06	0.01	0.10	0.05	0.28	0.08	2.80	0.68	0.43	0.10	1.99	0.40
7-O-Methyllicoricidin	ME828793	0.12	NA	0.13	NA	0.12	NA	0.11	NA	0.12	NA	6.60	NA	0.12	NA	0.68	NA
3-methyl-2-oxovaleric acid	ME828758	0.82	NA	1.59	NA	1.95	NA	1.03	NA	0.66	NA	0.49	NA	0.23	NA	1.23	NA
alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside	ME829103	0.05	NA	2.91	NA	1.40	NA	0.68	NA	1.02	NA	0.83	NA	0.15	NA	0.96	NA
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one	ME828385	NA	6.59	NA	0.02	NA	0.05	NA	0.01	NA	0.01	NA	0.01	NA	0.03	NA	1.28
Aliarin 4^-methyl ether	ME828803	0.34	NA	0.67	NA	1.17	NA	1.01	NA	0.88	NA	1.19	NA	2.21	NA	0.54	NA
3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid	ME828747	0.42	NA	1.81	NA	1.42	NA	0.79	NA	0.71	NA	0.44	NA	1.54	NA	0.87	NA
8- (3"-Hydroxy-3"-methylbutyl) kaempferol 4^-methyl ether 7-glucoside	ME828346	NA	1.50	NA	1.01	NA	0.86	NA	0.44	NA	0.60	NA	0.52	NA	2.14	NA	0.93
(3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid	ME828572	NA	5.11	NA	0.62	NA	0.08	NA	0.07	NA	0.03	NA	0.05	NA	0.90	NA	1.15
(1R,9R)-N-(3-Fluorophenyl)-5-(2-naphthyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide	ME828684	0.74	NA	0.06	NA	0.06	NA	0.05	NA	0.07	NA	5.72	NA	0.09	NA	1.22	NA
2-(benzylamino)-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)nicotinonitrile	ME828148	NA	0.77	NA	0.97	NA	1.63	NA	1.09	NA	1.36	NA	0.56	NA	0.63	NA	0.98
Aspartylphenylalanine	ME828342	1.07	9.16	0.01	0.17	0.00	0.15	0.01	0.08	0.02	0.13	0.34	1.87	0.04	0.34	0.31	2.32
Bis(2-ethylhexyl) phthalate	ME828095	NA	0.65	NA	1.28	NA	0.36	NA	0.76	NA	0.55	NA	1.42	NA	2.01	NA	0.96
1,5-Anhydro-1-[5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol	ME828376	NA	2.00	NA	1.08	NA	1.41	NA	0.31	NA	0.30	NA	0.47	NA	1.40	NA	1.03
Azadirachtin	ME828820	0.14	NA	3.74	NA	1.65	NA	0.19	NA	0.10	NA	0.10	NA	0.84	NA	1.23	NA

Factors:

F1	day post-anthesis:0 \| POS/NEG:NEG
F2	day post-anthesis:0 \| POS/NEG:POS
F3	day post-anthesis:16 \| POS/NEG:NEG
F4	day post-anthesis:16 \| POS/NEG:POS
F5	day post-anthesis:30 \| POS/NEG:NEG
F6	day post-anthesis:30 \| POS/NEG:POS
F7	day post-anthesis:50 \| POS/NEG:NEG
F8	day post-anthesis:50 \| POS/NEG:POS
F9	day post-anthesis:55 \| POS/NEG:NEG
F10	day post-anthesis:55 \| POS/NEG:POS
F11	day post-anthesis:60 \| POS/NEG:NEG
F12	day post-anthesis:60 \| POS/NEG:POS
F13	day post-anthesis:7 \| POS/NEG:NEG
F14	day post-anthesis:7 \| POS/NEG:POS
F15	day post-anthesis:QC \| POS/NEG:NEG
F16	day post-anthesis:QC \| POS/NEG:POS

Data matrix