Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001874)

(Analysis AN003036)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9
Thymine	ME431650	0.06	0.06	0.07	1.86	1.64	7.04	0.44	0.42	0.43
Phosphorylcholine; LC-tDDA; CE40	ME431791	0.04	0.02	0.06	1.80	1.02	4.31	0.06	0.12	0.13
Glutamic acid gamma methyl ester	ME431740	0.15	0.13	0.15	2.09	2.29	3.10	0.72	0.71	0.72
THIAMINE	ME431884	0.27	0.16	0.09	1.58	1.92	3.42	0.41	0.62	0.52
Methyl trans-styryl ketone	ME431710	0.01	0.00	0.01	3.54	2.71	1.35	0.00	0.00	0.01
Dihydrosphingosine	ME431941	0.04	0.05	0.04	3.99	3.16	2.12	0.07	0.04	0.05
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate	ME432080	0.07	0.21	0.33	3.39	3.13	1.54	0.00	0.00	0.00
2-PHENYLACETAMIDE	ME431677	0.11	0.18	0.19	3.35	3.14	1.55	0.17	0.20	0.12
Maltol	ME431647	0.00	0.01	0.02	3.43	3.55	1.51	0.16	0.20	0.19
MMV688990	ME432016	0.13	0.18	0.13	3.54	3.40	1.66	0.07	0.06	0.05
SPERMIDINE	ME431705	0.01	0.01	0.01	3.60	3.48	1.65	0.09	0.08	0.08
Tributylamine	ME431793	0.03	0.04	0.04	3.46	3.58	1.77	0.03	0.02	0.02
alpha-Hederin	ME432078	0.02	0.02	0.02	3.10	2.83	1.99	0.01	0.01	0.01
18:1(2S-OH) Ceramide	ME432066	0.16	0.14	0.13	3.08	3.19	1.99	0.10	0.07	0.14
Aspartate	ME431668	0.06	0.04	0.05	3.01	3.48	1.97	0.07	0.08	0.08
Ortophosphate	ME431614	0.02	0.01	0.01	3.13	3.45	2.20	0.00	0.01	0.01
Acetyl tributyl citrate	ME432013	0.19	0.18	0.19	4.45	3.12	0.73	0.05	0.05	0.04
D-sphingosine	ME431937	0.03	0.03	0.03	4.18	3.46	1.19	0.03	0.03	0.01
Myristoyl-carnitine; AIF; CE10; MS2Dec	ME431987	0.01	0.01	0.01	4.03	3.64	1.29	0.00	0.00	0.00
Palmitoyl-carnitine; AIF; CE30; CorrDec	ME432011	0.00	0.00	0.00	3.96	3.61	1.42	0.00	0.00	0.00
Stearoyl-L-Carnitine	ME432029	0.01	0.01	0.01	3.97	3.63	1.36	0.00	0.00	0.00
Glutathione oxidized	ME432074	0.01	0.00	0.01	2.51	2.64	2.93	0.01	0.03	0.01
N-ACETYL-ASPARTIC ACID	ME431773	0.04	0.00	0.03	1.82	2.49	2.83	0.25	0.26	0.23
Glutathione	ME431945	0.00	0.00	0.00	2.98	3.15	2.53	0.00	0.00	0.00
Phosphorylcholine; LC-tDDA; CE30	ME431792	0.01	0.00	0.01	2.97	2.97	2.65	0.02	0.02	0.01
D-ribo-Phytosphingosine	ME431952	0.08	0.06	0.05	3.24	2.89	2.44	0.14	0.07	0.14
Phytosphingosine	ME431953	0.13	0.17	0.12	3.25	3.17	2.58	0.10	0.08	0.04
LUMICHROME	ME431862	0.02	0.03	0.04	3.55	3.32	2.84	0.06	0.03	0.03
DodeDecanoyl-L-carnitine D3	ME431970	0.06	0.03	0.06	3.38	3.27	3.21	0.04	0.04	0.03
N,N-Dimethyldecylamine oxide	ME431817	0.07	0.07	0.05	3.30	3.32	2.95	0.08	0.07	0.06
N-Acetyl-5-hydroxytryptamine	ME431838	0.07	0.04	0.14	3.19	3.10	2.88	0.22	0.14	0.16
L-beta-Homoleucine	ME431702	0.08	0.08	0.02	2.93	3.18	2.98	0.20	0.23	0.30
PANTOTHENIC ACID	ME431842	0.03	0.05	0.07	2.91	3.15	2.93	0.34	0.35	0.14
Diosgenin	ME432022	0.33	0.22	0.27	3.31	2.52	2.52	0.16	0.16	0.13
N,N-Dimethyldecylamine	ME431794	0.42	0.33	0.37	2.76	2.69	2.84	0.08	0.07	0.22
Amphetamine	ME431679	0.21	0.23	0.22	2.57	2.69	2.62	0.37	0.37	0.53
Pyridoxine	ME431758	0.28	0.29	0.30	2.51	2.63	2.63	0.22	0.39	0.57
(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432090	0.19	0.01	0.02	2.00	1.62	0.30	NA	NA	0.15
2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid	ME432095	0.05	0.61	NA	1.11	1.89	1.34	0.72	NA	0.38
(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432091	0.01	0.40	0.44	1.21	2.30	1.08	0.33	NA	NA
2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid	ME432096	0.13	0.00	0.20	1.35	2.03	1.11	NA	0.17	0.01
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid	ME432094	0.14	NA	0.55	1.21	1.84	0.97	0.34	0.02	0.19
Palmitoylcarnitine cation	ME432010	0.97	0.50	0.62	1.46	2.84	2.22	0.02	0.03	0.02
Butylisopropylamine	ME431628	0.00	0.01	0.01	1.35	1.75	2.37	0.02	0.02	0.00
Gamma-glutamylcysteine	ME431872	0.15	0.02	0.53	2.08	1.69	1.77	0.33	0.52	0.28
Adenosine monophosphate (AMP)	ME431971	NA	0.09	0.01	2.17	2.26	1.13	0.17	0.18	0.14
Flavin??adenine??dinucleotide	ME432082	NA	NA	NA	1.94	1.51	1.94	0.09	0.02	0.02
5,6-Benzoflavone	ME431896	0.20	0.14	0.11	2.34	2.33	1.77	0.15	0.11	0.05
Diphenylphosphine oxide	ME431818	0.07	0.08	0.09	2.12	2.10	1.86	NA	0.06	0.04
FAD	ME432081	0.02	NA	NA	2.10	2.15	1.85	0.15	0.17	0.17
Folic acid	ME432036	0.04	NA	NA	2.12	2.23	1.99	0.13	0.10	0.08
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID	ME431618	0.59	0.62	0.55	2.45	2.44	1.28	0.34	0.36	0.38
C18 Dihydroceramide (d18:0/18:0)	ME432069	0.67	0.63	0.54	2.86	2.65	1.34	0.12	0.12	0.07
7-Oxocholesterol	ME432012	0.56	0.58	0.54	2.66	2.70	1.52	0.14	0.15	0.14
CREATINE	ME431661	0.48	0.51	0.50	2.81	2.86	1.43	0.15	0.13	0.13
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ME432042	0.49	0.49	0.41	2.52	2.39	1.27	0.00	0.01	0.01
PC 17:0-20:3-d5_ISTD	ME432084	0.51	0.65	0.69	2.78	2.08	1.47	0.02	0.03	0.03
ACRYLAMIDE	ME431599	0.08	0.12	0.10	2.36	2.68	1.65	0.18	0.32	0.57
4-QUINOLINECARBOXYLIC ACID	ME431768	0.03	0.03	0.02	2.75	2.78	1.93	0.38	0.33	0.42
Ceramide (18:1/16:0)	ME432065	0.16	0.15	0.16	2.80	2.89	1.86	0.42	0.29	0.27
CYS-GLY	ME431781	0.05	0.05	0.05	2.64	2.42	1.79	0.32	0.30	0.23
Cysteinylglycine	ME431780	0.02	0.02	0.05	2.81	2.63	1.96	0.20	0.25	0.24
Choline	ME431620	0.26	0.28	0.27	2.80	2.50	1.84	0.47	0.36	0.22
3-HYDROXY-2-METHYL-4-PYRONE	ME431649	0.29	0.13	0.25	2.79	2.83	1.78	0.31	0.52	0.49
N,N-Dimethyldodecylamine	ME431835	0.24	0.30	0.23	2.87	2.77	1.57	0.36	0.36	0.30
PANTOTHENATE	ME431860	0.02	0.03	0.03	2.96	3.56	1.62	0.50	0.27	0.34
SPERMINE	ME431823	0.02	0.01	0.01	2.27	3.36	1.72	0.52	0.54	0.55
Adenosine	ME431889	0.03	0.02	0.02	2.33	2.36	1.29	1.02	0.98	0.99
Methyltyrosinate	ME431811	0.04	0.05	0.06	2.54	2.50	1.76	0.73	0.80	0.78
N-ACETYLGALACTOSAMINE	ME431863	0.08	0.15	0.19	2.30	2.23	1.81	0.94	0.64	0.80
CINNAMIC ACID	ME431715	0.64	0.64	0.65	2.03	2.17	2.12	0.42	0.46	0.43
Ethyl 3-(N-butylacetamido)propionate	ME431836	0.77	0.74	0.88	1.67	1.82	1.91	0.39	0.43	0.39
Butyryl-carnitine; AIF; CE30; CorrDec	ME431854	0.43	0.36	0.46	2.29	2.24	2.11	0.86	0.41	0.38
Isobutyryl-carnitine; LC-tDDA; CE10	ME431853	0.48	0.51	0.52	1.88	1.84	1.73	1.33	0.55	0.51
TAG(50:1)	ME432092	2.76	2.68	0.23	1.55	1.12	0.59	0.02	0.02	0.02
Crystal violet	ME431985	3.39	1.18	1.63	0.07	0.14	0.57	0.23	0.95	0.62
3-Ketocholanic Acid	ME431991	1.68	1.06	1.62	0.04	NA	0.20	0.16	0.25	0.60
Diazepam	ME431912	1.54	1.55	1.56	NA	NA	NA	0.01	0.01	0.02
(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432085	1.28	1.68	1.73	0.25	0.09	0.55	0.12	0.13	0.08
Taurodeoxycholate	ME432053	1.02	2.12	2.07	NA	0.14	0.12	0.33	0.31	0.11
deoxycommendamide (putative) or in source fragment -H2O observed in AGP sample	ME431948	1.64	1.79	1.73	0.30	0.21	NA	0.75	0.66	0.23
Prolinamide	ME431626	1.42	1.71	1.61	NA	NA	NA	0.42	0.37	0.37
1,3-Diphenylguanidine	ME431834	1.74	1.80	1.79	0.01	0.02	0.01	0.46	0.45	0.58
9-OH-Risperidone	ME432027	1.65	1.85	1.82	0.00	NA	NA	0.36	0.31	0.34
Diethyl-phthalate	ME431844	1.53	1.77	1.87	NA	NA	0.00	0.43	0.37	0.37
N-[3-(Dimethylamino)propyl]dodecanamide	ME431915	1.70	1.83	1.65	0.00	0.02	0.00	1.07	1.02	1.04
N-Methyldodecylamine	ME431816	1.85	1.91	1.68	0.00	0.00	0.00	0.90	0.84	0.82
3?-Hydroxy-12 Ketolithocholic Acid	ME432006	1.69	2.25	2.27	0.15	0.17	0.15	0.71	0.71	0.90
Butyrylglycine	ME431699	1.80	2.30	2.47	0.08	0.12	0.09	0.68	0.55	0.61
Lauryldiethanolamine	ME431897	2.09	2.05	1.96	0.12	0.28	0.21	1.08	0.72	0.48
N,N-Dimethyldodecylamine N-oxide	ME431850	2.09	2.06	2.02	0.08	0.20	0.15	1.07	0.73	0.58
(R)-(-)-Phenylephrine	ME431753	1.93	2.04	1.90	0.09	0.09	0.11	0.80	0.77	0.67
1-Methyladenosine	ME431907	1.98	2.02	2.07	0.06	0.04	0.06	0.65	0.83	0.82
Phenylethylamine	ME431640	2.13	2.12	2.04	0.08	0.08	0.08	0.78	0.96	0.72
Glycohyocholic acid	ME432046	2.10	2.08	2.10	0.14	0.16	0.21	0.63	0.59	0.58
Lauryldimethylamine Oxide	ME431851	1.95	2.16	2.01	0.00	0.00	0.01	0.57	0.46	0.50
Phytosphingosine (not validated, isomer of 1696)	ME431954	1.74	1.78	1.72	0.21	0.49	0.41	1.20	0.63	0.52
5-VALEROLACTONE	ME431617	1.83	1.75	1.39	0.52	0.27	0.31	0.78	0.71	0.96
Purine; CE30; DDA; KDCGOANMDULRCW-UHFFFAOYSA-N	ME431637	1.96	1.13	1.67	0.36	0.44	0.47	0.97	0.84	1.17
N-(n-octyl)-2-pyrrolidinone	ME431814	1.46	1.54	1.63	0.39	0.50	0.40	1.06	0.99	1.02
PURINE	ME431638	1.62	1.41	1.89	0.33	0.38	0.42	1.33	0.65	0.98
Guanine	ME431721	2.22	1.31	1.31	0.64	1.15	0.26	1.03	0.61	0.33
DIBUTYL SEBACATE	ME431949	1.55	1.81	2.00	0.17	0.45	0.51	0.40	0.86	0.19
Pyridine	ME431605	1.70	1.95	1.89	0.30	0.34	1.00	0.62	0.71	0.49
4-aminobutyric acid betaine	ME431703	1.62	1.51	1.68	0.76	0.85	0.61	0.66	0.63	0.68
Dibutyl phthalate	ME431903	1.56	1.62	1.67	1.01	0.92	0.41	0.60	0.50	0.72
4-Cholesten-3-one	ME432000	1.63	1.82	1.85	0.65	0.70	0.73	0.46	0.66	0.49
4-(Dimethylamino)phenylthiocyanate	ME431782	1.52	1.92	1.70	0.78	0.71	0.68	0.69	0.26	0.57
IS_PHENYLALANINE-2,3,4,5,6-D5	ME431762	1.35	1.38	1.40	0.65	0.75	0.80	0.85	0.86	0.86
IS_TRYPTOPHAN-2,4,5,6,7-D5	ME431832	1.29	1.37	1.39	0.96	1.05	0.90	0.60	0.71	0.71
Valine	ME431631	1.32	1.79	1.37	0.88	0.94	0.85	0.75	0.55	0.54
LysoPC(0:0/18:0)	ME432062	3.20	2.41	1.92	0.14	0.11	0.10	0.00	0.00	0.01
3-Aminophenol; LC-tDDA; CE10	ME431621	2.30	2.85	3.13	0.02	0.01	0.03	0.18	0.17	0.15
Indole-3-carbinol	ME431655	2.37	2.85	3.06	0.03	0.03	0.03	0.21	0.23	0.20
Acetaminophen	ME431722	2.55	3.01	3.08	0.00	0.00	0.00	0.00	0.01	0.01
Caffeine	ME431808	2.37	2.95	3.16	0.00	0.00	0.00	0.00	0.00	0.00
LPC 18:3	ME432059	2.47	2.63	2.67	0.03	0.02	0.01	0.00	0.00	0.00
Myristoyl-carnitine; LC-tDDA; CE30	ME431986	2.49	2.70	2.73	0.08	0.10	0.08	0.01	0.01	0.01
Stearoyl-carnitine; LC-tDDA; CE20	ME432028	2.58	2.70	2.81	0.01	0.03	0.03	0.01	0.01	0.01
Cotinine	ME431777	2.69	2.76	2.77	0.00	0.00	0.00	0.04	0.04	0.03
LPC 18:2	ME432060	2.64	2.83	2.79	0.04	0.03	0.02	0.00	0.00	0.00
Cholesterol	ME431982	2.53	2.75	3.01	0.00	0.00	0.00	0.01	0.01	0.01
Palmitoylcarnitine	ME432009	2.49	2.80	2.90	0.03	0.05	0.06	0.01	0.00	0.00
Biliverdin	ME432070	2.95	2.76	2.56	0.08	0.08	0.07	0.02	0.01	0.01
Sphingosine	ME431938	2.77	2.69	2.61	0.11	0.10	0.08	0.13	0.10	0.10
Tri-N-butyl phosphate	ME431888	2.83	2.70	2.48	0.20	0.17	0.09	0.18	0.19	0.16
Adipoyl-carnitine; LC-tDDA; CE30	ME431924	2.63	2.72	2.58	0.00	0.01	0.00	0.18	0.21	0.15
LID_235.1805_10.1	ME431857	2.56	2.49	2.54	0.01	0.01	0.01	0.18	0.19	0.19
L(+)-Arginine	ME431772	2.50	2.61	2.79	0.16	0.16	0.12	0.21	0.22	0.23
L-Pipecolic acid	ME431658	2.62	2.66	2.68	0.11	0.12	0.13	0.20	0.24	0.23
Cholest-4,6-Dien-3-One	ME431996	2.69	2.70	2.76	0.19	0.21	0.14	0.12	0.06	0.13
Glycohyodeoxycholic acid	ME432041	2.45	2.67	2.71	0.23	0.22	0.14	0.06	0.04	0.05
Arachidonoyl-carnitine; LC-tDDA; CE20	ME432040	2.32	2.36	2.51	0.45	0.38	0.29	0.11	0.06	0.17
5-Aminovaleric acid	ME431632	2.46	2.47	2.45	0.36	0.40	0.40	0.15	0.15	0.16
ACETYL-CARNITINE	ME431824	2.52	2.45	2.39	0.37	0.37	0.39	0.07	0.07	0.07
Triethyl phosphate	ME431789	2.51	2.33	2.36	0.43	0.42	0.35	0.02	0.05	0.07
h_60_epimethendiol	ME431892	2.36	1.97	2.40	0.28	0.19	0.07	0.04	0.08	0.01
MAG	ME431994	2.51	2.44	2.46	0.10	0.10	0.05	0.01	0.01	0.01
LPC 18:1	ME432061	2.47	2.38	2.28	0.10	0.09	0.05	0.00	0.00	0.00
Oleoyl-L-Carnitine	ME432026	2.44	2.39	2.33	0.00	0.01	0.01	0.00	0.00	0.00
Paroxetine	ME431960	1.57	1.99	1.74	NA	NA	NA	0.14	0.10	0.16
(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid	ME431990	1.70	2.45	1.81	0.05	0.04	0.08	0.10	0.06	0.07
Hirsuteine	ME431981	2.06	2.41	2.27	0.24	0.14	0.09	0.12	0.19	0.14
L-Ornithine	ME431667	2.08	2.21	2.18	0.05	0.05	0.05	0.25	0.39	0.32
ortho-Chlorophenylpiperazine	ME431812	2.20	2.31	2.07	0.04	0.03	0.02	0.16	0.23	0.17
Benzoylecgonine	ME431923	1.86	2.19	2.39	0.00	0.00	NA	0.02	0.02	0.02
URSODEOXYCHOLATE	ME431975	1.91	2.18	2.31	0.13	0.06	NA	0.03	0.06	0.12
Linoleyl-carnitine; LC-tDDA; CE20	ME432024	1.94	2.41	2.47	0.00	0.00	0.00	0.00	0.00	0.00
Gabapentin-lactam	ME431727	2.07	2.32	2.35	0.02	0.01	0.03	0.02	0.04	0.03
Valsartan	ME432032	2.00	2.31	2.36	0.03	0.03	0.06	0.08	0.03	0.02
Uric acid	ME431755	1.83	2.02	2.00	NA	NA	NA	0.05	0.05	0.05
ATENOLOL	ME431887	1.79	2.01	2.09	NA	NA	NA	0.02	0.04	0.05
Gabapentin	ME431763	1.79	1.96	2.16	NA	NA	NA	0.02	0.04	0.02
Paraxanthine	ME431785	1.63	2.00	2.16	NA	0.00	NA	0.11	0.13	0.13
Theobromine	ME431786	1.79	1.99	2.10	NA	0.00	NA	0.14	0.15	0.16
Citalopram	ME431958	1.97	1.89	1.86	NA	NA	NA	0.11	0.07	0.09
Cetirizine	ME432001	2.06	1.97	1.94	NA	NA	NA	0.01	0.01	0.01
Quetiapine	ME431998	1.95	1.98	1.90	NA	NA	NA	0.00	0.00	0.00
Atenolol acid	ME431890	2.01	2.14	2.19	0.01	0.01	0.01	0.12	0.05	0.15
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME432049	2.00	2.14	2.14	0.09	0.10	0.06	0.00	0.00	0.00
Piperine	ME431917	2.01	2.09	2.06	0.00	NA	NA	0.01	0.01	0.00
Tramadol	ME431883	2.15	2.08	2.05	NA	0.00	NA	0.02	0.02	0.02
Trazodone	ME431984	2.11	2.14	2.07	0.00	NA	NA	0.01	0.00	0.00
(Z)-9,12,13-trihydroxyoctadec-15-enoic acid	ME431972	2.06	2.02	2.25	0.22	0.42	0.63	0.57	0.32	0.40
BUTANAL	ME431600	2.11	2.38	2.89	0.04	0.25	0.24	0.27	0.32	0.25
Proline betaine	ME431693	2.47	2.47	2.52	0.01	0.01	0.01	0.48	0.41	0.45
Dimethyl??sulfoxide	ME431604	2.06	2.18	2.33	0.49	0.52	0.26	0.38	0.38	0.40
GLYCOCHOLATE	ME432050	2.22	2.27	2.17	0.25	0.27	0.29	0.41	0.43	0.32
L-Carnitine	ME431742	2.26	2.28	2.32	0.38	0.40	0.26	0.30	0.26	0.28
PROLINE	ME431627	2.23	2.50	2.55	0.14	0.18	0.19	0.23	0.28	0.42
Homostachydrine	ME431731	2.12	2.33	2.34	0.29	0.24	0.12	0.49	0.34	0.59
Mefenamic acid	ME431859	2.08	2.37	2.45	0.12	0.12	0.11	0.44	0.43	0.43
N-Fructosyl isoleucine	ME431929	2.13	2.27	2.42	0.20	0.24	0.25	0.37	0.37	0.37
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME432054	2.82	1.28	1.22	0.92	0.83	0.37	0.00	0.00	0.00
LPC 16:0	ME432051	1.75	1.74	1.73	1.08	0.95	0.26	0.00	0.00	0.00
Nicotine	ME431743	2.10	1.98	1.95	0.73	0.73	0.78	0.20	0.23	0.19
Oleoyl Ethanolamide	ME431959	2.21	2.33	2.31	0.89	0.76	0.29	0.08	0.07	0.05
SPHINGOMYELIN	ME432077	2.29	2.18	1.94	0.92	1.03	0.59	0.02	0.01	0.01
N-C18:0 Phytoceramide	ME432071	0.23	0.34	0.16	NA	0.49	4.07	1.07	0.72	0.63
2-Acetylpyrazine	ME431641	0.83	1.03	2.26	0.16	0.35	2.86	0.41	0.37	0.73
Linoleyl-carnitine; AIF; CE30; CorrDec	ME432023	0.99	0.61	0.60	0.50	1.05	3.65	0.04	0.01	0.06
LAUROYLCARNITINE	ME431968	1.68	1.11	1.04	0.25	1.58	2.62	0.49	0.44	0.34
SPHINGANINE	ME431942	1.40	0.93	0.88	0.83	1.30	2.85	0.62	0.47	0.34
1-Stearoyl-sn-glycero-3-phosphocholine	ME432063	1.12	1.22	1.17	2.25	2.22	1.03	0.00	0.00	0.00
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide	ME432075	1.08	1.19	0.57	2.66	2.20	0.91	0.02	0.03	0.01
Myristamidopropyl betaine	ME431983	1.19	1.58	1.51	1.80	1.80	0.78	0.07	0.04	0.07
PC(16:0/0:0)	ME432052	1.27	1.34	1.32	1.64	1.98	0.94	0.00	0.00	0.00
Betaine	ME431629	1.37	1.83	1.30	1.21	1.59	1.20	0.13	0.25	0.12
PC(16:0/18:1(9Z))	ME432079	1.45	1.47	1.48	1.48	1.66	1.44	0.01	0.00	0.00
Lauramidopropyl betaine	ME431966	1.28	1.40	1.40	1.37	1.56	1.09	0.37	0.28	0.25
Lauryl diethanolamide	ME431921	1.34	1.44	1.56	1.71	1.52	1.01	0.17	0.15	0.11
L-Methionine	ME431717	1.62	1.59	1.59	1.05	1.15	0.81	0.39	0.38	0.37
monoolein	ME431976	1.37	1.53	1.68	1.50	0.96	0.91	0.26	0.17	0.16
URACIL	ME431623	0.98	0.97	2.07	1.24	1.33	1.05	0.41	0.81	0.28
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match]	ME432014	0.92	1.14	1.69	1.44	1.18	0.67	0.60	0.64	0.60
Cyclo(Leu-Pro)	ME431833	1.11	1.34	1.56	1.29	1.20	1.16	0.52	0.49	0.41
L-Isoleucine	ME431665	1.24	1.25	1.55	1.19	1.51	0.88	0.45	0.61	0.32
NICOTINAMIDE	ME431642	0.84	0.90	0.90	1.87	1.96	1.08	0.48	0.48	0.49
PHENYLETHANOLAMINE	ME431636	0.70	0.72	0.72	2.19	2.27	1.08	0.43	0.44	0.45
Sarcosine; AIF; CE10; MS2Dec	ME431611	0.74	0.69	0.70	2.18	2.04	0.99	0.52	0.54	0.61
Tri(butoxyethyl) phosphate	ME432008	0.86	0.80	0.79	1.70	1.48	0.78	1.18	0.77	0.65
Arachidonoyl-carnitine; LC-tDDA; CE40	ME432039	1.63	0.95	1.02	2.01	1.28	1.00	0.51	0.32	0.26
N-(1,3-dihydroxyoctadec-4-en-2-yl)tetradecanamide	ME432055	1.00	1.15	0.87	1.43	1.70	1.33	0.63	0.39	0.50
DEOXYCHOLATE	ME431974	1.56	0.94	1.00	1.63	1.53	0.90	0.50	0.41	0.49
2-Hydroxycinnamic acid, predominantly trans	ME431749	1.19	1.16	1.19	1.50	1.55	0.78	0.55	0.51	0.56
P-OCTOPAMINE	ME431678	1.10	1.10	1.15	1.63	1.63	0.80	0.52	0.52	0.54
Betaine; CE30	ME431630	0.67	0.83	0.62	1.04	1.18	1.45	1.30	0.67	1.22
Erucamide	ME431964	0.84	0.84	0.88	1.39	1.37	1.67	0.68	0.67	0.67
GLUTAMIC ACID	ME431713	1.06	0.85	0.65	1.10	1.11	1.80	0.77	0.80	1.00
CROTONIC ACID	ME431606	0.75	0.81	0.87	0.39	1.04	1.31	1.09	1.64	1.26
DEP_178.1226_15.3	ME431779	0.87	0.87	0.81	0.38	0.80	1.62	1.27	1.18	1.20
HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N	ME432093	1.05	0.73	0.87	1.09	0.71	0.58	0.90	1.39	1.67
Thionin	ME431681	1.19	0.80	0.45	1.03	1.08	0.95	0.90	0.78	1.85
PROPIONYLCARNITINE	ME431837	1.12	1.11	1.09	1.02	1.08	0.52	1.02	1.02	1.02
3-Formylindole	ME431696	0.96	1.07	1.11	0.96	0.99	0.70	0.91	1.07	1.13
4-Hydroxybenzoylcholine	ME431847	0.98	0.96	0.97	0.92	1.16	0.72	0.90	1.13	1.25
Lactamide	ME431612	1.01	1.14	0.92	0.94	0.89	0.99	0.92	0.98	1.23
NICOTINATE	ME431644	1.06	1.12	1.24	0.95	0.87	0.99	0.82	0.97	0.98
Norharman	ME431756	1.07	1.02	1.03	1.43	1.15	0.44	1.09	0.92	0.85
Dicyclohexylamine	ME431788	0.78	0.97	0.96	1.19	1.14	0.57	1.04	1.26	1.09
GAMMA-CAPROLACTONE	ME431625	0.92	0.80	0.74	1.30	1.33	0.73	1.05	1.10	0.98
N-(2,4-Dimethylphenyl)formamide	ME431719	0.94	0.52	1.70	0.83	0.91	0.81	0.99	1.20	1.00
Tyrosine	ME431787	0.95	0.82	1.16	0.92	0.76	1.07	1.39	1.21	0.75
7-Diethylamino-4-methylcoumarin	ME431852	0.64	1.45	1.24	0.54	0.76	0.02	1.41	0.41	0.63
Glycyl-L-proline	ME431765	1.37	0.56	1.39	0.97	0.81	0.04	1.32	1.24	0.44
5-S-Methylthioadenosine; LC-tDDA; CE10	ME431932	0.06	0.03	0.03	1.22	2.18	0.81	3.12	0.75	0.70
2,2^-(Tetradecylimino)diethanol	ME431940	0.44	0.34	0.35	0.42	3.03	2.38	1.32	0.81	0.12
(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432086	NA	0.47	0.46	0.95	2.84	0.90	0.72	1.08	0.62
(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432087	0.48	0.31	0.62	0.98	3.02	0.85	1.03	0.76	0.93
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-	ME432017	0.18	0.13	0.09	0.20	0.55	0.58	3.71	1.71	1.65
6-(gamma,gamma-Dimethylallylamino)purine riboside	ME431963	0.10	0.08	0.08	0.33	0.31	0.20	4.26	1.35	1.27
Methyl Salicylate	ME431720	0.18	0.27	0.34	0.03	0.05	0.09	4.04	1.12	1.01
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE	ME431688	0.11	0.10	0.17	NA	0.07	0.05	4.41	0.96	0.87
N-Acetyl-cysteine; LC-tDDA; CE20	ME431745	0.00	0.02	0.03	0.16	0.24	0.27	4.37	0.87	0.86
Pyridoxal	ME431752	0.27	0.20	0.24	0.04	0.05	0.05	6.58	0.43	0.35
D-(+)-Glucosamine	ME431784	0.07	0.09	0.08	0.07	0.11	0.16	5.97	1.00	1.03
N2,N2-Dimethylguanosine	ME431947	0.03	0.03	0.04	0.08	0.10	0.08	5.21	1.39	1.43
Indoline	ME431635	0.84	1.64	2.16	0.57	0.89	0.20	0.44	0.76	1.61
4-Nonylphenol	ME431840	0.48	0.68	1.55	NA	NA	NA	1.72	0.65	0.93
S-Methyl-methionine; LC-tDDA; CE20	ME431747	0.69	0.78	1.21	NA	NA	NA	1.69	0.58	1.28
TAUROURSODEOXYCHOLIC ACID	ME432058	0.67	0.42	1.47	NA	NA	NA	1.77	0.48	1.52
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL	ME432018	1.00	0.92	0.70	0.62	NA	0.01	1.91	0.93	0.76
5-HYDROXYINDOLE	ME431672	0.41	0.77	1.01	0.21	0.45	0.01	1.62	1.63	0.95
6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline	ME431843	0.55	0.89	0.95	NA	NA	NA	1.49	1.06	1.05
Codeine	ME431936	0.65	0.96	1.01	NA	0.01	NA	1.81	1.25	0.42
L-(+)-Ergothioneine	ME431849	0.62	0.53	0.94	NA	NA	NA	1.94	1.30	0.66
4-Hexylresorcinol	ME431809	0.99	0.90	1.06	0.64	0.79	0.51	2.21	0.97	0.92
Di-n-butyl phthalate	ME431901	0.98	0.94	1.01	0.03	0.04	0.11	2.59	1.92	1.38
2-Pyrrolidinone; AIF; CE10; CorrDec	ME431608	0.95	1.34	1.27	0.10	0.23	0.12	2.54	1.18	1.26
Quinoline; LC-tDDA; CE30	ME431656	0.85	0.75	1.12	0.28	0.47	0.24	2.58	1.32	1.29
2-Hydroxybenzonitrile	ME431633	0.98	0.80	0.34	NA	0.36	0.05	1.88	0.60	1.72
4-AMINOBENZOIC ACID	ME431683	0.63	0.40	0.63	0.10	0.08	0.12	2.50	0.93	2.01
CP-642931	ME431967	1.48	0.44	1.15	0.04	0.08	0.11	1.35	1.72	2.17
3-AMINOSALICYLIC ACID	ME431726	0.67	0.82	0.70	0.02	0.10	NA	1.08	1.24	1.96
2,8-Quinolinediol	ME431737	0.88	0.88	0.36	NA	0.27	0.29	1.43	1.19	1.33
Ceratodictyol	ME431962	0.91	0.55	0.44	NA	NA	0.05	1.19	1.33	1.39
Anthranilic acid	ME431684	0.50	0.93	0.57	0.10	0.30	0.20	1.21	2.01	2.01
Pilocarpine	ME431831	0.96	0.76	0.86	0.12	0.32	0.12	1.40	1.80	2.37
DEET	ME431804	0.73	0.85	0.43	NA	NA	0.07	1.76	1.56	1.14
2-Oxindole; LC-tDDA; CE20	ME431669	0.65	0.71	0.75	0.00	0.01	0.00	1.59	1.50	1.63
3?-Hydroxy-7 Ketolithocholic Acid	ME432005	0.79	0.74	0.63	NA	0.03	0.05	1.87	1.77	1.48
8-Hydroxyquinoline	ME431695	0.63	0.49	0.57	0.16	0.16	0.28	1.64	1.71	1.95
Walleminone	ME431856	0.22	0.78	0.51	0.13	0.00	0.14	1.68	1.64	1.73
2-acetoxy-4-pentadecylbenzoic acid	ME432020	0.69	0.72	0.74	0.62	0.52	0.21	1.82	1.79	1.88
Isoleucine	ME431663	0.84	0.84	0.82	0.30	0.41	0.21	1.68	1.95	1.95
Phenylalanine	ME431751	0.57	0.76	0.95	0.32	0.24	0.30	1.62	1.76	1.64
KYNURENINE	ME431830	0.91	1.00	1.01	0.17	0.19	0.18	1.74	1.71	1.68
5-Hydroxyindoleacetic acid	ME431800	0.86	0.96	0.95	0.34	0.35	0.38	1.63	1.61	1.62
Pipecolic acid	ME431657	0.98	0.98	1.05	0.43	0.40	0.27	1.51	1.72	1.54
Valeryl-carnitine; AIF; CE30; CorrDec	ME431868	0.86	0.28	1.18	0.09	0.09	0.08	2.04	2.02	1.90
cis-Urocanic acid	ME431686	0.74	0.76	0.80	0.12	0.12	0.08	2.22	2.06	2.10
2-Aminocaprylic acid; LC-tDDA; CE30	ME431734	0.87	0.92	0.89	0.07	0.07	0.06	1.73	2.03	2.05
URSOCHOLIC ACID	ME432025	0.83	0.89	0.94	0.12	0.11	0.07	2.10	1.87	1.76
2-Aminocaprylic acid; AIF; CE10; MS2Dec	ME431733	0.83	0.77	0.84	0.09	0.08	0.08	1.97	1.93	1.95
N1-Methyl-4-pyridone-3-carboxamide; AIF; CE10; CorrDec	ME431724	0.87	0.91	0.97	0.02	0.02	0.01	1.93	1.89	1.88
CREATININE	ME431624	2.31	1.52	1.09	0.04	0.02	0.03	1.03	1.18	1.77
(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431988	0.84	2.28	1.22	0.07	0.15	0.56	1.01	1.04	1.24
4-aminovaleric acid betaine	ME431735	1.41	1.24	1.22	0.54	0.30	0.17	1.27	1.14	1.30
LYSINE	ME431711	1.46	1.37	1.36	0.42	0.41	0.23	1.29	1.28	1.19
N-Acetylglutamic acid	ME431799	1.43	1.33	1.13	0.50	0.59	0.51	1.03	1.13	1.19
Tryptophan	ME431826	1.23	1.26	1.29	0.42	0.47	0.41	1.12	1.31	1.30
N-lauroylethanolamine	ME431864	0.95	1.16	1.33	0.93	0.82	0.43	1.15	1.19	1.04
Aniline; AIF; CE30; CorrDec	ME431613	1.00	1.11	1.27	0.61	0.70	0.23	1.30	1.48	1.30
Indole-3-carboxyaldehyde	ME431697	0.85	1.22	1.25	0.52	0.51	0.53	1.26	1.24	1.39
2-Aminoacetophenone	ME431676	0.92	1.39	1.23	0.35	0.52	0.57	1.62	1.37	0.84
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]	ME431905	0.85	1.31	1.23	0.30	0.43	0.41	1.95	1.40	0.78
Diphenylamine	ME431761	1.34	0.82	1.40	0.34	0.24	0.22	1.86	1.43	0.86
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432004	1.10	1.18	0.82	0.13	0.03	0.15	1.77	1.15	1.16
Triphenylphosphine oxide	ME431899	1.43	1.40	1.34	0.20	0.21	0.22	1.72	1.28	1.21
Diisobutyl phthalate	ME431900	1.65	1.69	1.67	0.02	0.05	0.08	1.07	1.92	0.84
Dibutylphthalate	ME431902	1.13	1.51	1.45	0.06	0.02	0.09	1.33	1.21	2.19
Dioctyl Phthalate	ME432003	1.32	1.99	1.50	0.02	0.01	0.01	1.08	1.34	1.73
Phthalic acid	ME431714	1.42	1.82	1.23	0.08	0.10	0.12	1.24	1.47	1.52
Androsterone	ME431927	1.59	1.70	1.75	0.05	0.08	0.07	1.23	1.26	1.27
lenticin	ME431871	1.33	1.68	1.83	0.01	0.01	0.01	1.09	1.27	1.28
TRIMETHYLAMINE	ME431598	1.34	1.63	1.79	0.06	0.06	0.06	1.19	1.44	1.43
Cyclohexylamine; AIF; CE10; CorrDec	ME431616	1.47	1.48	1.34	0.11	0.14	0.11	1.25	1.61	1.50
Benzoylcholine	ME431829	1.54	1.43	1.49	0.04	0.05	0.13	1.44	1.46	1.43
Leucine_Enkephalin	ME432068	1.35	1.48	1.58	0.01	0.01	0.02	1.36	1.36	1.34
Dicyclohexylurea	ME431848	1.09	1.26	1.34	0.18	0.23	0.42	1.27	1.61	1.60
DECANOYLCARNITINE	ME431950	1.31	1.25	1.25	0.00	0.00	0.01	1.57	1.56	1.54
Decanoyl-L-carnitine D3	ME431957	1.30	1.26	1.27	0.01	0.02	0.02	1.70	1.72	1.70
deoxycholic acid	ME431992	1.26	0.82	1.23	NA	0.32	0.36	0.48	0.86	1.70
(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432002	0.96	1.05	2.09	0.25	0.37	0.28	0.78	0.83	0.78
INDOLE-3-ETHANOL	ME431741	0.64	0.75	1.71	0.16	NA	0.16	1.18	0.93	1.02
NCGC00332267-02!N-(2-phenylethyl)acetamide	ME431748	0.83	1.45	1.53	0.03	0.03	NA	1.08	0.59	0.85
AM580	ME431973	1.19	1.17	1.17	NA	0.06	0.54	0.93	0.63	0.84
Serotonin	ME431776	1.18	1.61	1.43	0.00	NA	NA	0.64	0.49	0.98
2-Naphthylamine	ME431692	1.58	1.49	1.24	0.17	NA	NA	0.71	0.48	0.76
C10-homoserine lactone	ME431877	1.51	1.21	1.46	NA	NA	NA	0.64	0.60	0.58
Petiline	ME432021	1.39	1.33	1.24	NA	0.00	0.01	0.77	0.81	0.79
Fenpropimorph	ME431943	1.60	0.85	0.69	0.40	NA	NA	0.72	0.95	1.29
?-linolenic acid	ME431904	1.55	0.66	0.66	NA	NA	NA	1.21	1.20	0.72
FERULATE	ME431775	1.48	0.97	0.84	NA	NA	NA	1.15	0.85	0.89
CORTICOSTERONE	ME431969	1.18	1.02	0.97	NA	NA	NA	1.03	1.04	0.75
dimethyl(tetradecyl)amine	ME431861	1.21	1.13	1.06	0.03	0.00	0.03	1.30	0.95	0.85
1-Dodecyl-2-pyrrolidinone	ME431875	1.10	1.11	1.12	0.00	NA	0.00	1.09	1.04	1.03
NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine	ME431858	1.16	1.13	1.11	0.00	0.00	NA	1.13	1.06	1.08
4,6-Di-tert-butyl-m-cresol	ME431841	1.01	1.17	1.46	0.03	0.07	0.07	1.18	1.38	1.07
Octaethylene glycol	ME432007	1.24	1.10	1.28	NA	0.03	0.04	0.95	1.24	1.47
GLYCEROL-MYRISTATE	ME431914	1.98	0.27	NA	NA	NA	NA	1.08	1.16	1.63
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide	ME431995	0.48	0.39	0.37	0.57	NA	NA	0.87	0.96	2.30
Decanoyl-L-Carnitine	ME431951	0.40	0.30	0.43	1.47	1.53	1.57	1.97	0.83	0.78
Serylleucine	ME431839	0.17	0.23	0.12	1.19	1.44	1.19	2.39	1.20	1.16
Gly-Leu	ME431796	0.13	0.14	0.21	1.86	1.97	2.18	0.90	0.89	1.30
Glutamylphenylalanine (isomer of 1503)	ME431930	0.20	0.22	0.20	1.40	1.91	2.02	1.11	1.24	1.20
INOSINE	ME431891	0.07	0.11	0.04	1.67	1.88	1.98	1.43	1.22	0.93
DL-Norleucine	ME431664	0.16	0.14	0.14	1.75	1.75	0.63	1.50	1.48	1.45
RIBOFLAVIN	ME431993	0.38	0.44	0.41	1.45	1.39	1.04	1.30	1.13	1.47
S-Adenosyl-L-homocysteine	ME431999	0.36	0.41	0.38	1.43	1.53	1.58	1.26	1.12	1.24
Guanosine	ME431910	0.04	0.06	0.09	1.25	1.36	1.36	1.20	1.22	1.20
BIOTIN	ME431865	0.07	0.07	0.04	1.50	1.98	1.17	1.35	1.22	1.48
Methionine	ME431718	0.22	0.19	0.09	1.47	1.73	1.30	1.52	1.38	1.20
Putrescine	ME431610	0.09	0.13	0.10	1.50	1.75	1.18	1.46	1.41	1.40
N6-Succinyladenosine; AIF; CE30; MS2Dec	ME431997	0.32	0.71	0.19	0.04	0.06	1.31	2.43	1.85	1.62
N-Acetyl-tyrosine; LC-tDDA; CE30	ME431846	0.04	0.08	0.04	0.85	1.17	1.22	1.74	1.97	1.83
Methylhippuric acid	ME431805	0.01	0.01	0.02	1.14	1.38	1.14	1.80	1.78	1.77
N-ACETYLTRYPTOPHAN	ME431870	0.06	0.07	0.06	1.07	1.32	1.02	1.79	1.83	1.77
gamma-Glutamylleucine	ME431881	0.27	0.28	0.29	0.77	0.93	0.99	1.64	1.91	1.91
Leucine	ME431662	0.36	0.34	0.39	0.84	1.07	0.57	1.76	1.77	1.91
N-Acetylmethionine	ME431803	0.03	0.05	0.03	0.59	0.75	0.80	1.96	2.24	2.29
Quinolone	ME431698	0.20	0.10	0.11	0.55	0.68	0.69	1.84	2.39	2.28
N6-(DELTA2-ISOPENTENYL)-ADENINE	ME431825	0.13	0.26	0.23	0.81	0.73	0.54	1.80	2.22	2.05
5-S-Methylthioadenosine; LC-tDDA; CE30	ME431934	0.15	0.16	0.17	0.95	0.83	0.75	1.72	2.05	2.14
5-S-Methylthioadenosine; LC-tDDA; CE40	ME431933	0.12	0.11	0.17	0.95	0.94	0.74	1.71	2.04	2.13
Alanyl-Leucine; AIF; CE10; MS2Dec	ME431820	0.37	0.34	0.36	0.54	0.61	0.71	1.80	1.85	2.27
Quinaldic acid	ME431767	0.11	0.09	0.16	0.59	0.72	0.67	2.07	1.71	1.98
DEOXYCARNITINE	ME431704	0.60	0.69	0.53	0.90	0.78	0.44	2.14	1.36	1.37
2-Hydroxyquinoline	ME431694	0.70	0.86	0.81	0.70	0.71	0.62	1.49	1.45	1.47
Atrazine-Desisopropyl	ME431766	0.51	0.74	0.70	0.76	0.89	0.65	1.41	1.58	1.65
Loliolide	ME431813	0.57	0.62	0.68	0.92	1.02	0.64	1.45	1.33	1.64
2-O-Methyladenosine	ME431909	0.22	0.30	0.41	1.11	0.97	1.00	2.03	1.11	1.86
N1-ACETYLSPERMINE	ME431867	0.19	0.15	0.08	1.28	0.83	0.67	1.30	1.21	1.42
(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432083	0.56	0.79	0.32	1.19	0.43	1.94	1.07	0.84	2.57
Sphinganine (C17 base)	ME431922	1.25	0.70	0.59	0.72	0.63	2.40	0.82	1.58	0.93
alpha-TOCHOPHERYL ACETATE	ME432047	0.37	0.25	0.18	0.35	0.75	2.38	1.09	1.59	1.67
Epigallocatechin	ME431944	NA	0.29	NA	0.43	0.49	1.43	1.09	1.64	0.96
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide	ME431819	0.04	0.08	0.07	0.01	NA	0.02	1.07	3.86	1.54
Pantethine	ME432067	0.01	0.01	NA	0.61	NA	NA	1.82	0.67	0.88
L-Glutamine	ME431706	0.00	0.01	0.04	0.05	0.07	0.04	3.24	3.19	1.70
4-Hydroxy-6-methyl-2-pyrone	ME431648	0.03	0.04	0.04	0.04	0.04	0.02	3.25	3.68	1.52
5-OXO-L-PROLINE	ME431652	0.02	0.02	0.02	0.05	0.06	0.05	3.63	3.55	1.60
PHENYLACETYL-GLUTAMINE	ME431886	0.01	0.01	0.01	0.09	0.08	0.04	3.48	3.43	1.85
Adipoyl-carnitine; LC-tDDA; CE20	ME431926	0.03	0.03	0.04	0.00	0.00	0.00	3.70	1.75	2.95
LACTULOSE	ME431977	0.03	0.05	0.15	0.01	0.01	0.02	2.63	1.19	2.62
Dicoumaroyl Spermidine	ME432034	0.00	0.00	0.01	0.00	0.00	0.00	2.66	1.66	1.34
2-Hydroxyisobutyric acid	ME431619	0.09	0.19	0.08	0.01	0.13	0.02	2.62	1.95	1.85
Adipoyl-carnitine; LC-tDDA; CE40	ME431925	0.01	0.02	0.02	0.00	0.00	0.00	2.81	2.03	1.94
2-Oxindole; LC-tDDA; CE30	ME431670	0.00	0.00	0.00	0.00	0.00	NA	1.93	1.87	1.86
Indole-3-acetyl-L-alanine	ME431869	0.01	0.01	0.01	NA	0.01	0.00	2.08	1.96	2.08
Stercobilin	ME432073	0.01	0.02	0.02	NA	NA	NA	1.92	1.99	2.04
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-	ME431965	0.00	0.00	0.00	NA	NA	NA	1.97	2.00	2.02
OCTANOYLCARNITINE	ME431920	0.02	0.02	0.02	NA	NA	NA	1.97	1.99	1.99
HEXANOYLGLYCINE	ME431771	0.14	0.10	0.17	0.00	0.02	0.02	2.08	1.95	2.05
2-Furoylglycine	ME431757	0.11	0.13	0.16	NA	0.00	NA	1.92	1.89	1.94
p-Coumaraldehyde	ME431716	0.06	0.11	0.09	NA	NA	0.02	1.88	1.87	2.02
Octenoyl-carnitine; LC-tDDA; CE30	ME431919	0.08	0.08	0.09	0.00	0.00	0.00	2.19	2.21	2.19
1H-indole-3-carboxylic acid	ME431738	0.05	0.04	0.03	0.00	0.00	0.01	2.14	2.15	2.08
Alliin; LC-tDDA; CE20	ME431778	0.02	0.02	0.02	0.00	0.00	NA	2.13	2.14	2.16
INDOLEACETIC ACID	ME431774	0.01	0.01	0.01	0.00	NA	NA	2.09	2.18	2.19
Taurine; AIF; CE10; CorrDec	ME431646	0.13	0.20	0.20	0.00	0.09	0.00	1.81	2.28	2.22
2-Benzoxazolinone	ME431674	0.09	0.08	0.07	0.01	0.00	NA	1.88	2.21	2.17
Methyl-hippuric acid; LC-tDDA; CE20	ME431806	0.08	0.07	0.11	0.02	0.02	0.02	1.99	2.26	2.31
N-ACETYLMURAMIC ACID	ME431928	0.05	0.08	0.02	NA	NA	NA	1.86	1.71	1.66
TRIMETHYLAMINE N-OXIDE	ME431601	0.16	0.18	0.15	NA	NA	NA	1.85	1.90	1.75
Gentisyl alcohol	ME431687	0.03	0.04	0.03	NA	NA	NA	1.62	2.01	1.95
Glutamate	ME431712	0.06	0.07	0.02	0.06	0.07	0.00	1.53	1.73	1.96
GLYCOCHENODEOXYCHOLIC ACID	ME432038	0.24	0.11	0.17	NA	NA	NA	1.66	1.75	1.94
Norethindrone	ME431931	0.30	0.09	0.15	0.32	0.16	0.17	1.91	2.49	1.99
Exemestane	ME431956	0.09	0.11	0.09	0.22	0.15	0.23	2.29	2.33	1.50
Kynurenic acid	ME431798	0.12	0.07	0.10	0.07	NA	0.00	2.08	2.13	1.52
hyocholic acid	ME432088	0.53	0.33	0.33	0.55	0.06	0.03	2.12	1.65	1.97
?-Tauromuricholic acid	ME432056	0.29	0.25	0.61	NA	0.21	NA	1.66	1.33	1.75
Cortisone	ME431978	0.22	0.22	0.12	NA	NA	NA	2.10	1.06	2.01
17beta-Trenbolone	ME431895	0.13	0.26	0.26	0.18	NA	0.16	1.88	1.29	1.94
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one	ME431979	0.13	0.11	0.23	NA	NA	NA	1.97	1.49	1.80
4-Hydroxyhippuric acid	ME431810	0.35	0.33	0.39	0.03	0.02	NA	1.91	1.81	1.85
N-ACETYLPUTRESCINE	ME431659	0.33	0.29	0.25	0.03	NA	0.03	1.83	1.68	1.84
5-HYDROXYINDOLEACETATE	ME431802	0.17	0.46	0.28	0.09	NA	0.02	1.73	1.61	1.57
CHOLATE	ME431989	0.35	0.33	0.30	NA	NA	NA	1.74	1.64	1.64
Isotalatizidine	ME432015	0.19	0.25	0.10	NA	NA	0.15	2.20	1.65	1.46
Lidocaine-N-Oxide	ME431873	0.11	0.31	0.23	0.15	0.01	NA	1.89	1.80	1.41
Taurocholic acid	ME432057	0.32	0.12	0.22	NA	NA	0.19	1.02	2.04	2.03
Tricin	ME431961	0.24	NA	0.31	NA	NA	NA	1.34	1.01	1.00
Genistein	ME431893	0.05	0.05	NA	NA	NA	NA	1.36	1.16	1.12
Flavone base + 3O, O-HexA	ME432037	NA	0.02	0.00	NA	NA	NA	1.11	1.08	1.14
Glycitein	ME431911	0.00	0.00	0.00	NA	NA	NA	1.16	1.17	1.17
NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid	ME432031	NA	NA	0.00	NA	0.00	NA	1.21	1.22	1.24
TREHALOSE	ME431980	0.29	0.11	0.10	NA	0.05	NA	1.62	1.23	1.69
Diferuloyl putrescine	ME432035	0.09	0.21	0.06	NA	NA	NA	1.15	1.34	1.68
oroxindin	ME432044	NA	0.00	0.00	0.00	0.00	0.01	1.01	1.49	1.50
Daidzein	ME431876	0.02	0.02	NA	0.01	NA	0.02	1.46	1.36	1.50
N-Acetyl-cysteine; LC-tDDA; CE40	ME431746	0.00	0.06	0.04	NA	NA	NA	1.53	1.14	1.45
NCGC00169296-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid	ME432043	NA	0.00	0.00	0.00	0.01	0.00	1.31	1.51	1.50
2-Aminoethanethiol	ME431602	0.01	0.01	0.02	NA	NA	NA	1.25	1.61	1.62
3-Hydroxyanthranilic acid	ME431725	0.01	0.02	0.02	NA	NA	NA	1.40	1.63	1.61
Fluvoxamine	ME431955	0.07	0.04	0.10	0.00	0.00	0.02	1.58	1.72	1.45
3-HYDROXYINDOLE	ME431660	0.02	0.00	0.01	NA	NA	NA	1.58	1.51	1.55
Morphine_3_Glucuronide	ME432045	NA	NA	0.01	0.01	0.00	0.00	1.58	1.58	1.50
Cysteine	ME431639	0.07	0.11	0.14	0.15	0.18	0.20	1.30	2.29	2.82
cordycepin	ME431874	0.35	0.31	0.31	0.24	0.24	0.53	1.66	2.40	2.61
Hypoxanthine	ME431680	0.23	0.33	0.19	0.52	0.44	0.45	1.62	2.69	2.53
4-Methyl-5-thiazoleethanol	ME431691	0.02	0.02	0.02	0.56	0.60	0.23	2.54	2.44	2.57
5-Hydroxyindoleacetic acid; LC-tDDA; CE10	ME431801	0.04	0.06	0.07	0.18	0.26	0.33	2.31	2.77	2.63
4-Hydroxyquinoline	ME431690	0.10	0.13	0.06	0.37	0.53	0.24	2.37	2.60	2.59
N-Acetylphenylalanine	ME431828	0.06	0.08	0.08	0.36	0.49	0.38	2.24	2.61	2.49
4-Aminohippuric acid; AIF; CE30; MS2Dec	ME431807	0.01	0.01	0.01	0.00	0.00	0.00	2.16	2.54	2.60
N-Acetyl-cysteine; LC-tDDA; CE30	ME431744	0.01	0.01	0.00	0.02	0.03	0.03	2.20	2.53	2.53
N-METHYLNICOTINAMIDE	ME431673	0.01	0.01	0.01	0.00	0.00	0.00	1.99	2.41	2.40
Picolinic acid	ME431643	0.02	0.03	0.03	0.02	0.02	0.01	1.98	2.38	2.54
Glutamine	ME431707	0.01	0.01	0.03	0.01	0.03	0.01	2.52	2.49	2.57
Glutamine; AIF; CE10; CorrDec	ME431709	0.00	0.01	0.01	0.00	0.00	0.00	2.44	2.48	2.55
Glycyl-proline; LC-tDDA; CE20	ME431764	0.02	0.05	0.02	0.01	0.00	NA	2.39	2.33	2.18
N-(CINNAMOYL)GLYCINE	ME431827	0.03	0.03	0.04	0.00	0.00	0.00	2.42	2.33	2.31
2-Pyrrolidinone; AIF; CE30; MS2Dec	ME431607	0.19	0.19	0.19	0.04	0.03	0.02	2.79	2.74	2.82
Assymetrical dimethylarginine	ME431821	0.14	0.13	0.15	0.00	0.00	0.01	2.79	2.66	2.63
Glutaryl-carnitine; AIF; CE30; MS2Dec	ME431898	0.08	0.11	0.10	0.00	0.00	0.00	2.73	2.65	2.65
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	ME431797	0.15	0.16	0.17	0.00	0.00	0.00	2.72	2.70	2.75
Octenoyl-carnitine; LC-tDDA; CE10	ME431918	0.13	0.14	0.14	0.01	0.01	0.01	2.62	2.72	2.73
O6-MeG	ME431750	0.06	0.05	0.06	0.00	0.00	0.00	2.90	2.76	2.66
4-Acetamidobutanoic acid; LC-tDDA; CE30	ME431700	0.12	0.12	0.12	0.01	0.01	0.01	2.84	2.81	2.79
Hexanoyl-carnitine; AIF; CE30; CorrDec	ME431880	0.05	0.05	0.05	0.00	0.00	0.00	2.81	2.77	2.77
Hexanoyl-L-Carnitine	ME431879	0.06	0.08	0.08	0.02	0.02	0.02	2.72	2.75	2.75
Hippuric acid	ME431783	0.08	0.10	0.11	0.01	0.01	0.01	2.74	2.70	2.73
5-OHMe-Ur	ME431935	0.19	0.18	0.20	0.02	0.02	0.01	2.72	2.60	2.56
1-Methylnicotinamide	ME431682	0.02	0.01	0.00	0.00	0.00	0.04	2.63	2.71	2.60
2-Oxindole	ME431671	0.11	0.05	0.12	0.04	0.05	0.03	2.73	2.71	2.51
3-Methyl-L-histidine	ME431760	0.08	0.09	0.07	0.00	0.00	0.00	2.64	2.59	2.53
XANTHOSINE	ME431913	0.04	0.05	0.06	0.01	0.00	0.01	2.75	2.54	2.55
Adenine	ME431675	0.25	0.22	0.26	0.08	0.07	0.25	2.63	2.70	2.54
2-Methylpyrrolidine	ME431609	0.15	0.14	0.16	0.19	0.28	0.16	2.65	2.68	2.59
Homoserine	ME431634	0.27	0.16	0.20	0.19	0.22	0.11	2.62	2.61	2.63
5-OXO-D-PROLINE	ME431653	0.01	0.01	0.01	0.01	0.03	0.03	2.91	2.89	2.93
Butyryl-carnitine; AIF; CE10; MS2Dec	ME431855	0.03	0.02	0.06	0.01	0.01	0.00	2.99	2.95	2.93
PYROGLUTAMATE	ME431654	0.01	0.01	0.01	0.00	0.01	0.00	3.01	2.98	2.97
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide [IIN-based on: CCMSLIB00000845102]	ME431882	0.04	0.03	0.04	0.01	0.01	0.01	2.61	3.08	3.01
TIGLYL GLYCINE	ME431730	0.05	0.05	0.07	0.00	0.00	0.00	2.60	3.03	3.01
Phenylacetylglutamine	ME431885	0.00	0.01	0.00	0.02	0.02	0.01	2.67	3.18	3.08
PYROGLUTAMIC ACID	ME431651	0.01	0.01	0.01	0.01	0.02	0.02	2.61	3.13	3.19
N6-Threonylcarbamoyladenosine	ME432019	0.01	0.01	0.01	0.09	0.13	0.09	2.36	2.90	2.93
Glutamine; LC-tDDA; CE40	ME431708	0.01	0.01	0.01	0.01	0.02	0.02	2.37	2.85	3.04
N-Acetylcytidine	ME431916	0.04	0.04	0.05	0.03	0.04	0.04	2.45	2.81	2.86
Tryptamine	ME431736	0.01	0.01	0.01	0.03	0.03	0.02	2.52	2.88	3.00
ASP-PHE	ME431906	0.02	0.02	0.03	0.01	0.00	0.00	2.47	2.84	2.94
N,N-Dimethylguanosine; LC-tDDA; CE40	ME431946	0.05	0.06	0.06	0.01	0.01	0.01	2.45	2.91	2.95
Enterodiol	ME431939	0.05	0.06	0.07	0.10	0.08	0.11	2.66	2.96	2.91
4-GUANIDINOBUTANOIC ACID	ME431701	0.00	0.00	0.00	0.14	0.14	0.07	2.75	2.83	2.75
N-Acetyl-leucine; LC-tDDA; CE10	ME431769	0.06	0.05	0.07	0.08	0.09	0.09	2.60	2.68	2.81
2,8-Quinolinediol; AIF; CE30; CorrDec	ME431739	0.15	0.17	0.12	0.15	0.27	0.16	2.38	2.90	1.70
Ala-Leu	ME431822	0.49	0.42	0.47	0.09	0.18	0.04	2.64	2.62	1.57
Decaethylene glycol	ME432048	0.40	0.34	0.34	0.24	0.19	0.14	2.49	2.36	2.21
Nonaethylene glycol	ME432033	0.53	0.45	0.48	0.25	0.20	0.10	2.43	2.24	2.31
Mono-iso-butyl phthalate	ME431845	0.48	0.65	0.49	0.10	0.09	0.06	2.21	2.41	2.35
2-Piperidone	ME431615	0.52	0.60	0.66	0.05	0.04	0.04	2.42	2.36	2.30
Histidine	ME431728	0.53	0.60	0.62	0.09	0.10	0.06	2.38	2.27	2.34
N(PAI)-METHYL-L-HISTIDINE	ME431759	0.26	0.17	0.38	0.02	0.03	0.02	2.33	2.81	2.48
N6-Methyladenosine	ME431908	0.33	0.36	0.34	0.02	0.02	0.07	2.44	2.44	2.21
N-Isovalerylglycine	ME431732	0.35	0.29	0.19	0.03	0.05	0.06	2.49	2.65	2.09
Alanine betaine	ME431666	0.36	0.51	0.43	0.05	0.06	0.35	2.37	2.44	2.43
4-PYRIDOXIC ACID	ME431790	0.40	0.43	0.39	0.02	0.01	0.02	2.47	2.48	2.45
Dimethyl sulfoxide	ME431603	0.40	0.32	0.38	0.14	0.16	0.09	2.48	2.49	2.56
Cytosine	ME431622	0.26	0.31	0.28	0.07	0.06	0.08	2.54	2.57	2.53
Tyramine	ME431685	0.27	0.30	0.31	0.06	0.06	0.04	2.56	2.43	2.49
Ecgonine-methyl-ester (EME)	ME431815	0.32	0.52	0.59	0.03	0.03	0.03	2.00	1.91	2.28
Cholic acid	ME432089	0.41	0.31	0.33	0.23	0.08	0.12	2.23	2.00	2.30
Methylimidazoleacetic acid; LC-tDDA; CE40	ME431689	0.24	0.32	0.35	0.02	0.02	0.01	2.08	2.23	2.08
Pirimicarb-desamido	ME431754	0.31	0.33	0.40	0.04	0.04	0.02	2.19	2.18	2.19
ALPHA-N-ACETYL-GLUTAMINE	ME431795	0.29	0.27	0.19	0.31	0.26	0.30	2.37	2.09	2.46
Xanthine	ME431723	0.12	0.28	0.54	0.16	0.25	0.27	2.27	2.31	2.44
Nicotinic acid	ME431645	0.36	0.15	0.78	0.09	0.49	0.32	1.98	2.04	2.33
Leucyl-leucine; LC-tDDA; CE10	ME431866	0.51	0.37	0.43	0.50	0.50	0.43	2.26	2.18	1.62
N-Acetyl-leucine; LC-tDDA; CE20	ME431770	0.21	0.34	0.38	0.40	0.46	0.45	2.16	2.20	2.13
L-Histidine	ME431729	0.47	0.47	0.45	0.43	0.40	0.40	2.12	2.13	1.93
sn-Glycero-3-phosphocholine	ME431878	0.50	0.35	0.44	0.31	0.21	0.30	2.22	2.17	2.14

Factors:

F1	Source:Blood \| MS2 CE:15V
F2	Source:Blood \| MS2 CE:30V
F3	Source:Blood \| MS2 CE:45V
F4	Source:HepG2 cells \| MS2 CE:15V
F5	Source:HepG2 cells \| MS2 CE:30V
F6	Source:HepG2 cells \| MS2 CE:45V
F7	Source:Urine \| MS2 CE:15V
F8	Source:Urine \| MS2 CE:30V
F9	Source:Urine \| MS2 CE:45V

Data matrix