Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001876)

(Analysis AN003038)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
DEET	ME433134	0.21	0.29	0.16	7.98	0.14	0.35
Diethyl-phthalate	ME433174	1.05	0.41	0.22	5.83	NA	NA
4-Nonylphenol	ME433170	0.30	0.26	0.31	5.88	0.03	0.02
Dicyclohexylurea	ME433178	0.05	0.11	0.07	5.59	0.09	0.09
5,6-Benzoflavone	ME433226	1.21	0.90	0.10	0.90	NA	1.29
D-(+)-Glucosamine	ME433114	0.13	0.37	0.31	1.05	1.92	2.22
DodeDecanoyl-L-carnitine D3	ME433300	0.79	0.19	0.16	1.15	1.85	1.85
Maltol	ME432977	0.59	0.37	0.23	1.04	1.94	1.82
N,N-Dimethyldodecylamine	ME433165	0.43	0.23	0.24	1.29	2.55	1.27
Palmitoyl-carnitine; AIF; CE30; CorrDec	ME433341	0.49	0.30	0.24	1.31	2.13	1.53
Stearoyl-L-Carnitine	ME433359	0.49	0.45	0.30	1.15	2.26	1.35
Dihydrosphingosine	ME433271	0.72	0.45	0.48	0.80	2.27	1.28
Glutamine; LC-tDDA; CE40	ME433038	1.01	0.29	0.58	0.88	1.94	1.31
Glutamate	ME433042	0.16	0.11	0.13	1.26	1.18	1.70
Cysteine	ME432969	0.03	0.02	0.02	1.55	1.46	1.45
N-Acetyl-cysteine; LC-tDDA; CE30	ME433074	0.00	0.11	0.01	1.08	1.48	1.07
N-Acetyl-cysteine; LC-tDDA; CE20	ME433075	0.09	0.09	0.06	1.32	1.29	1.16
S-Methyl-methionine; LC-tDDA; CE20	ME433077	NA	0.04	0.03	1.21	1.22	1.22
FAD	ME433411	0.03	0.01	0.01	1.55	1.97	2.43
LysoPC(0:0/18:0)	ME433392	0.07	0.06	0.08	1.73	1.77	2.29
2-Hydroxybenzonitrile	ME432963	0.02	0.01	0.02	2.10	2.14	1.71
h_60_epimethendiol	ME433222	0.01	0.01	0.01	2.19	1.92	1.85
N-Isovalerylglycine	ME433062	0.01	0.01	0.03	1.84	1.70	1.93
Thionin	ME433011	0.11	0.12	0.10	2.02	1.63	2.01
Assymetrical dimethylarginine	ME433151	0.14	0.18	0.16	1.90	1.68	1.94
Folic acid	ME433366	0.06	0.10	0.12	1.87	1.68	2.02
Epigallocatechin	ME433274	0.06	0.07	0.06	1.80	1.96	2.05
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	ME433426	0.03	0.05	0.03	1.74	2.06	2.09
Hypoxanthine	ME433010	0.06	0.05	0.03	1.72	2.03	2.10
PC 17:0-20:3-d5_ISTD	ME433414	0.02	0.02	0.04	2.00	1.93	1.84
CYS-GLY	ME433111	0.05	0.12	0.07	1.98	1.96	1.82
2-Aminocaprylic acid; AIF; CE10; MS2Dec	ME433063	0.09	0.08	0.09	1.93	1.91	1.89
2-Aminocaprylic acid; LC-tDDA; CE30	ME433064	0.09	0.08	0.09	1.95	1.91	1.88
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide	ME433405	0.06	0.05	0.06	1.93	2.00	1.91
Aniline; AIF; CE30; CorrDec	ME432943	0.07	0.05	0.06	1.97	1.95	1.90
Cysteinylglycine	ME433110	0.06	0.06	0.05	1.96	1.99	1.87
Quinoline; LC-tDDA; CE30	ME432986	0.05	0.08	0.06	1.98	1.97	1.85
5-Hydroxyindoleacetic acid	ME433130	0.03	0.03	0.04	1.98	1.98	1.94
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate	ME433410	0.02	0.02	0.02	1.98	1.97	1.98
PROLINE	ME432957	0.03	0.03	0.03	1.96	1.99	1.97
Glutathione oxidized	ME433404	0.01	0.01	0.01	2.00	2.02	1.95
Adipoyl-carnitine; LC-tDDA; CE20	ME433256	0.02	0.02	0.02	2.02	1.98	1.94
N-Acetyl-cysteine; LC-tDDA; CE40	ME433076	0.03	0.02	0.03	2.02	1.97	1.94
Glutathione	ME433275	0.00	0.00	0.00	2.07	1.98	1.94
Ortophosphate	ME432944	0.01	0.01	0.01	2.04	2.03	1.90
HEXANOYLGLYCINE	ME433101	0.02	0.02	0.04	1.87	1.94	1.94
NICOTINAMIDE	ME432972	0.01	0.01	0.01	1.96	1.97	2.04
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	ME433425	0.03	0.02	0.02	1.96	1.94	2.03
L-Ornithine	ME432997	0.02	0.02	0.02	1.96	1.94	2.04
Histidine	ME433058	0.04	0.04	0.05	1.95	1.91	2.00
Butyrylglycine	ME433029	0.07	0.07	0.04	1.91	1.91	2.02
Anthranilic acid	ME433014	0.05	0.03	0.04	1.90	1.94	2.03
KYNURENINE	ME433160	0.05	0.05	0.05	1.88	1.95	2.01
(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	ME433309	0.19	0.12	0.14	1.89	1.82	1.85
Pipecolic acid	ME432987	0.16	0.16	0.15	1.83	1.88	1.82
CORTICOSTERONE	ME433299	0.11	0.18	0.15	1.87	1.83	1.86
L-Carnitine	ME433072	0.14	0.12	0.15	1.81	1.87	1.91
LYSINE	ME433041	0.14	0.14	0.15	1.82	1.85	1.89
Tryptophan	ME433156	0.14	0.14	0.14	1.83	1.85	1.91
Prolinamide	ME432956	0.05	0.05	0.04	1.86	1.81	1.87
CREATINE	ME432991	0.07	0.09	0.15	1.84	1.90	1.95
Taurine; AIF; CE10; CorrDec	ME432976	0.08	0.09	0.09	1.85	1.93	1.95
N-(CINNAMOYL)GLYCINE	ME433157	0.07	0.07	0.07	1.87	1.83	1.94
N-Fructosyl isoleucine	ME433259	0.07	0.09	0.10	1.90	1.88	1.95
5-OXO-D-PROLINE	ME432983	0.12	0.02	0.14	1.88	1.77	1.78
L-Isoleucine	ME432995	0.16	0.08	0.08	2.05	1.82	1.82
deoxycommendamide (putative) or in source fragment -H2O observed in AGP sample	ME433278	0.10	0.10	0.07	1.95	1.88	1.75
N6-Succinyladenosine; AIF; CE30; MS2Dec	ME433327	0.15	0.16	0.15	1.94	1.84	1.75
5-OXO-L-PROLINE	ME432982	0.39	0.26	0.34	1.92	1.51	1.58
PYROGLUTAMIC ACID	ME432981	0.30	0.11	0.27	1.75	1.76	1.81
Hirsuteine	ME433311	0.20	0.24	0.21	1.75	1.70	1.89
L-beta-Homoleucine	ME433032	0.17	0.20	0.19	1.76	1.82	1.86
Valeryl-carnitine; AIF; CE30; CorrDec	ME433198	0.20	0.19	0.21	1.80	1.82	1.78
3-Formylindole	ME433026	0.20	0.20	0.19	1.82	1.79	1.80
LPC 18:3	ME433389	0.19	0.19	0.18	1.84	1.81	1.80
4-GUANIDINOBUTANOIC ACID	ME433031	0.26	0.19	0.21	1.70	1.85	1.78
PANTOTHENATE	ME433190	0.22	0.24	0.23	1.68	1.83	1.80
Adipoyl-carnitine; LC-tDDA; CE40	ME433255	0.25	0.17	0.25	1.76	1.80	1.77
6-(gamma,gamma-Dimethylallylamino)purine riboside	ME433293	0.26	0.24	0.25	1.74	1.75	1.75
Methylhippuric acid	ME433135	0.23	0.23	0.22	1.73	1.78	1.81
Phosphorylcholine; LC-tDDA; CE30	ME433122	0.21	0.22	0.22	1.76	1.77	1.82
Hippuric acid	ME433113	0.18	0.22	0.20	1.51	1.85	2.04
L-(+)-Ergothioneine	ME433179	0.17	0.23	0.20	1.62	1.87	1.90
TIGLYL GLYCINE	ME433060	0.17	0.15	0.21	1.65	1.86	1.96
Pyridine	ME432935	0.23	0.38	0.42	1.72	1.58	1.67
Tyrosine	ME433117	0.51	0.29	0.24	1.69	1.67	1.60
2-PHENYLACETAMIDE	ME433007	0.41	0.38	0.28	1.71	1.67	1.55
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match]	ME433344	0.34	0.34	0.31	1.77	1.69	1.54
Phosphorylcholine; LC-tDDA; CE40	ME433121	0.40	0.34	0.33	1.59	1.68	1.66
N2,N2-Dimethylguanosine	ME433277	0.34	0.35	0.36	1.66	1.63	1.66
Gamma-glutamylcysteine	ME433202	0.36	0.40	0.32	1.66	1.64	1.63
XANTHOSINE	ME433243	0.37	0.38	0.33	1.64	1.69	1.59
Glutamic acid gamma methyl ester	ME433070	0.25	0.26	0.32	1.69	1.62	1.86
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	ME433127	0.32	0.31	0.33	1.64	1.63	1.77
ACRYLAMIDE	ME432929	0.32	0.24	0.33	1.59	1.71	1.69
Arachidonoyl-carnitine; LC-tDDA; CE40	ME433369	0.27	0.28	0.28	1.67	1.84	1.67
PANTOTHENIC ACID	ME433172	0.22	0.33	0.33	1.70	1.70	1.72
LPC 16:0	ME433381	0.29	0.30	0.30	1.74	1.70	1.68
RIBOFLAVIN	ME433323	0.29	0.29	0.30	1.74	1.72	1.67
Mefenamic acid	ME433189	0.29	0.28	0.29	1.52	1.81	1.81
5-S-Methylthioadenosine; LC-tDDA; CE30	ME433264	0.32	0.28	0.25	1.52	1.86	1.77
5-S-Methylthioadenosine; LC-tDDA; CE40	ME433263	0.32	0.27	0.26	1.52	1.85	1.78
D-sphingosine	ME433267	0.46	0.37	0.27	1.37	1.83	1.70
N,N-Dimethylguanosine; LC-tDDA; CE40	ME433276	0.38	0.39	0.40	1.46	1.81	1.57
Adipoyl-carnitine; LC-tDDA; CE30	ME433254	0.51	0.76	0.83	1.53	1.81	0.55
N6-Threonylcarbamoyladenosine	ME433349	0.44	0.39	0.27	1.83	2.41	0.66
Diphenylphosphine oxide	ME433148	0.04	0.43	1.35	0.80	1.52	1.14
INDOLEACETIC ACID	ME433104	0.05	0.44	1.34	0.80	1.10	1.74
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	ME433373	0.52	0.40	0.14	1.69	1.63	0.99
NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid	ME433361	0.27	0.27	0.78	1.16	1.84	1.70
4-Hydroxyquinoline	ME433020	0.44	0.70	0.42	1.11	1.53	1.22
Methyl trans-styryl ketone	ME433040	0.32	0.42	0.23	1.07	1.23	1.37
oroxindin	ME433374	0.41	0.46	0.36	1.34	1.29	1.43
cis-Urocanic acid	ME433016	0.56	0.50	0.53	1.71	1.10	1.60
4-Aminohippuric acid; AIF; CE30; MS2Dec	ME433137	0.48	0.76	0.30	1.32	1.54	1.60
Glutaryl-carnitine; AIF; CE30; MS2Dec	ME433228	0.58	0.31	0.52	1.37	1.53	1.69
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-	ME433347	0.60	0.36	0.71	1.37	1.33	1.63
Lauramidopropyl betaine	ME433296	0.46	0.46	0.45	1.75	1.41	1.47
Methyl Salicylate	ME433050	0.53	0.46	0.47	1.80	1.42	1.32
Isoleucine	ME432993	0.52	0.59	0.41	1.34	1.45	1.69
PYROGLUTAMATE	ME432984	0.39	0.52	0.47	1.48	1.41	1.72
Triethyl phosphate	ME433119	0.53	0.56	0.55	1.32	1.53	1.52
SPHINGOMYELIN	ME433407	0.42	0.50	0.60	1.56	1.49	1.42
Dicyclohexylamine	ME433118	0.59	0.51	0.60	1.54	1.38	1.38
Butyryl-carnitine; AIF; CE10; MS2Dec	ME433185	0.52	0.53	0.50	1.46	1.46	1.52
Glycohyocholic acid	ME433376	0.50	0.52	0.53	1.47	1.45	1.53
LPC 18:2	ME433390	0.55	0.54	0.56	1.48	1.44	1.43
maltotriose	ME433394	0.54	0.56	0.56	1.46	1.40	1.48
O6-MeG	ME433080	0.36	0.47	0.41	1.71	1.60	1.46
Atrazine-Desisopropyl	ME433096	0.50	0.43	0.45	1.61	1.44	1.57
Glycyl-proline; LC-tDDA; CE20	ME433094	0.49	0.45	0.48	1.48	1.61	1.49
N-Acetyl-leucine; LC-tDDA; CE20	ME433100	0.45	0.48	0.49	1.46	1.56	1.55
LACTULOSE	ME433307	0.54	0.43	0.43	1.50	1.53	1.57
?-Tauromuricholic acid	ME433386	0.49	0.47	0.47	1.55	1.52	1.51
N-Acetylphenylalanine	ME433158	0.40	0.40	0.42	1.58	1.61	1.59
CINNAMIC ACID	ME433045	0.41	0.42	0.41	1.60	1.58	1.58
PHENYLETHANOLAMINE	ME432966	0.42	0.42	0.42	1.60	1.58	1.56
L-Methionine	ME433047	0.41	0.42	0.42	1.53	1.57	1.66
GLUTAMIC ACID	ME433043	0.43	0.42	0.44	1.49	1.54	1.67
Lactamide	ME432942	0.41	0.47	0.43	1.50	1.53	1.66
L-Glutamine	ME433036	0.96	0.64	0.67	1.04	1.62	1.07
Myristoyl-carnitine; AIF; CE10; MS2Dec	ME433317	1.28	0.84	0.42	0.99	1.34	1.12
Tryptamine	ME433066	1.49	0.50	0.50	1.09	1.22	1.20
Caffeine	ME433138	0.56	0.18	0.61	1.41	1.34	1.09
Aspartate	ME432998	0.83	0.81	0.70	1.49	1.25	0.92
TAG(50:1)	ME433422	0.57	0.73	0.81	1.59	1.35	0.95
TRIMETHYLAMINE	ME432928	0.54	0.53	0.83	1.59	1.44	1.07
2-Oxindole; LC-tDDA; CE30	ME433000	0.70	1.22	0.73	0.86	1.42	1.22
Cyclo(Leu-Pro)	ME433163	0.99	1.12	0.87	0.97	1.06	0.99
N-Acetyl-leucine; LC-tDDA; CE10	ME433099	0.96	1.02	1.03	0.93	1.01	1.04
4-PYRIDOXIC ACID	ME433120	1.00	0.98	0.97	1.03	0.99	1.02
Dibutyl phthalate	ME433233	1.04	1.03	0.93	0.98	1.05	0.98
ALPHA-N-ACETYL-GLUTAMINE	ME433125	0.91	0.99	0.92	1.01	1.04	1.13
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME433384	0.98	0.95	0.93	0.99	1.10	1.05
Dimethyl sulfoxide	ME432933	1.03	0.90	0.94	0.95	1.09	1.09
Enterodiol	ME433269	0.83	0.98	1.14	1.09	0.91	1.05
Acetyl tributyl citrate	ME433343	0.85	0.87	1.01	1.23	1.00	1.03
Mono-iso-butyl phthalate	ME433175	0.96	0.87	1.05	1.17	0.98	0.96
Tri-N-butyl phosphate	ME433218	0.92	0.98	1.03	1.10	0.98	1.00
2-Methylpyrrolidine	ME432939	0.96	0.87	1.06	1.04	0.91	1.15
Valine	ME432961	0.98	1.04	0.95	1.06	0.85	1.12
MMV688990	ME433346	0.74	0.95	0.95	1.16	1.13	1.07
1,3-Diphenylguanidine	ME433164	0.79	0.99	1.00	1.03	1.25	0.92
Purine; CE30; DDA; KDCGOANMDULRCW-UHFFFAOYSA-N	ME432967	0.76	1.00	0.92	1.07	1.22	1.02
N-lauroylethanolamine	ME433194	0.74	0.84	0.82	1.30	1.13	1.17
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME433379	0.84	0.80	0.81	1.23	1.19	1.13
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID	ME432948	0.80	0.84	0.77	1.23	1.18	1.20
Leucine_Enkephalin	ME433398	0.80	0.79	0.78	1.20	1.21	1.22
INOSINE	ME433221	0.81	0.81	0.84	1.14	1.18	1.23
IS_TRYPTOPHAN-2,4,5,6,7-D5	ME433162	0.84	0.85	0.85	1.13	1.16	1.18
N-(2,4-Dimethylphenyl)formamide	ME433049	0.88	0.87	0.78	1.17	1.10	1.20
Phytosphingosine (not validated, isomer of 1696)	ME433284	0.91	0.80	0.80	1.14	1.13	1.22
cordycepin	ME433204	0.90	0.90	0.79	1.23	1.01	1.17
Erucamide	ME433294	0.88	0.90	0.90	1.19	1.06	1.07
Tributylamine	ME433123	0.93	0.93	0.92	1.07	1.09	1.06
2,2^-(Tetradecylimino)diethanol	ME433270	0.93	0.91	0.88	1.10	1.13	1.05
Glutamylphenylalanine (isomer of 1503)	ME433260	0.91	0.93	0.87	1.11	1.09	1.08
Androsterone	ME433257	0.88	0.87	0.88	1.09	1.13	1.14
Amphetamine	ME433009	0.91	0.91	0.87	1.08	1.08	1.14
Lauryldiethanolamine	ME433227	0.91	0.91	0.90	1.10	1.03	1.14
Butylisopropylamine	ME432958	0.86	0.85	0.91	0.85	1.34	1.18
Leucine	ME432992	0.85	0.83	0.80	0.90	1.29	1.33
Cyclohexylamine; AIF; CE10; CorrDec	ME432946	0.86	0.81	0.56	1.01	1.31	1.44
4-Hydroxybenzoylcholine	ME433177	0.79	0.68	0.74	0.90	1.38	1.52
N-Acetylcytidine	ME433246	0.74	0.65	0.68	1.00	1.37	1.57
Morphine_3_Glucuronide	ME433375	0.47	0.77	0.92	1.26	1.31	1.27
N,N-Dimethyldecylamine	ME433124	0.33	0.98	0.75	1.17	1.39	1.38
Benzoylcholine	ME433159	0.51	0.58	0.83	1.11	1.25	1.72
sn-Glycero-3-phosphocholine	ME433208	0.58	0.52	0.87	1.34	1.21	1.48
PHENYLACETYL-GLUTAMINE	ME433216	1.02	0.59	0.77	1.21	1.20	1.21
N(PAI)-METHYL-L-HISTIDINE	ME433089	0.68	0.94	0.71	1.15	1.36	1.16
Phenylacetylglutamine	ME433215	0.85	0.47	0.62	1.40	1.33	1.33
5-OHMe-Ur	ME433265	0.69	0.77	0.63	1.37	1.26	1.28
Myristamidopropyl betaine	ME433313	0.70	0.68	0.72	1.37	1.24	1.29
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid	ME433360	0.67	0.59	0.65	1.31	1.33	1.44
Homostachydrine	ME433061	0.69	0.68	0.67	1.23	1.34	1.39
N-Acetylmethionine	ME433133	0.69	0.67	0.70	1.30	1.30	1.35
N1-Methyl-4-pyridone-3-carboxamide; AIF; CE10; CorrDec	ME433054	0.58	0.62	0.60	1.44	1.35	1.41
PROPIONYLCARNITINE	ME433167	0.65	0.58	0.58	1.39	1.39	1.42
4-(Dimethylamino)phenylthiocyanate	ME433112	0.64	0.67	0.69	1.36	1.39	1.26
Diphenylamine	ME433091	0.66	0.70	0.60	1.37	1.36	1.31
Xanthine	ME433053	0.65	0.63	0.62	1.42	1.35	1.33
P-OCTOPAMINE	ME433008	0.66	0.67	0.66	1.33	1.34	1.34
1-Stearoyl-sn-glycero-3-phosphocholine	ME433393	0.63	0.64	0.63	1.37	1.36	1.37
2-Hydroxycinnamic acid, predominantly trans	ME433079	0.64	0.64	0.65	1.37	1.34	1.35
N-ACETYLTRYPTOPHAN	ME433200	0.78	0.65	0.73	1.13	1.37	1.34
DL-Norleucine	ME432994	0.77	0.72	0.69	1.22	1.23	1.36
N-Acetyl-5-hydroxytryptamine	ME433168	0.71	0.72	0.71	1.27	1.22	1.37
GAMMA-CAPROLACTONE	ME432955	0.76	0.66	0.73	1.26	1.29	1.29
Ethyl 3-(N-butylacetamido)propionate	ME433166	0.72	0.77	0.74	1.23	1.24	1.30
Tri(butoxyethyl) phosphate	ME433338	0.75	0.73	0.75	1.24	1.21	1.31
Methionine	ME433048	0.72	0.75	0.74	1.28	1.25	1.26
N,N-Dimethyldodecylamine N-oxide	ME433180	0.76	0.75	0.75	1.24	1.27	1.23
Indole-3-acetyl-L-alanine	ME433199	0.74	0.79	0.80	1.17	1.28	1.22
CROTONIC ACID	ME432936	0.71	0.71	0.80	1.15	1.30	1.32
Sarcosine; AIF; CE10; MS2Dec	ME432941	0.72	0.73	0.82	1.19	1.23	1.32
Betaine	ME432959	0.49	0.17	0.34	2.50	1.59	0.92
Taurocholic acid	ME433387	0.39	0.40	0.39	2.39	1.70	0.73
D-ribo-Phytosphingosine	ME433282	0.74	0.44	1.10	2.03	0.81	1.40
CREATININE	ME432954	0.88	0.33	0.38	2.24	0.95	0.88
N-(n-octyl)-2-pyrrolidinone	ME433144	0.43	0.48	0.42	2.12	1.26	1.28
L-Histidine	ME433059	0.57	0.72	0.55	1.92	0.94	1.31
Adenosine monophosphate (AMP)	ME433301	0.58	0.59	0.64	1.98	1.11	1.09
Triphenylphosphine oxide	ME433229	0.69	0.66	0.65	2.07	0.95	0.97
2-O-Methyladenosine	ME433239	0.39	0.46	0.54	1.57	0.60	2.43
4-Hexylresorcinol	ME433139	0.23	0.26	0.27	2.18	0.50	2.57
Taurodeoxycholate	ME433383	0.31	0.31	0.25	3.41	0.93	0.80
5-S-Methylthioadenosine; LC-tDDA; CE10	ME433262	0.30	0.24	0.26	2.53	0.88	1.79
BUTANAL	ME432930	0.29	0.33	0.28	2.13	1.00	1.97
3-HYDROXYINDOLE	ME432990	0.18	0.08	0.09	2.46	1.11	1.20
Flavin??adenine??dinucleotide	ME433412	0.09	0.05	0.02	2.86	1.44	1.54
S-Adenosyl-L-homocysteine	ME433329	0.04	0.05	0.05	3.03	1.14	1.68
Linoleyl-carnitine; LC-tDDA; CE20	ME433354	0.60	0.81	1.39	3.16	0.01	0.03
Stearoyl-carnitine; LC-tDDA; CE20	ME433358	0.51	0.73	1.16	3.32	0.13	0.15
Sphingosine	ME433268	0.29	1.03	2.57	1.62	0.20	0.28
N-Methyldodecylamine	ME433146	0.92	0.96	1.05	1.70	0.56	0.81
Arachidonoyl-carnitine; LC-tDDA; CE20	ME433370	0.22	1.50	1.86	2.22	0.06	0.14
Palmitoylcarnitine	ME433339	0.75	1.16	1.58	2.21	0.14	0.16
Lauryldimethylamine Oxide	ME433181	0.90	1.40	1.59	1.69	0.19	0.23
Theobromine	ME433116	0.71	1.33	1.29	1.84	NA	0.05
Myristoyl-carnitine; LC-tDDA; CE30	ME433316	0.39	2.22	2.84	0.38	0.09	0.08
Oleoyl-L-Carnitine	ME433356	0.47	1.72	2.92	0.63	0.12	0.15
alpha-Hederin	ME433408	0.79	1.30	1.90	0.11	0.06	1.75
NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine	ME433188	2.57	0.72	1.23	0.06	0.50	0.43
N-METHYLNICOTINAMIDE	ME433003	2.73	0.80	0.77	0.85	0.69	0.99
Paraxanthine	ME433115	1.80	0.68	0.68	1.16	0.99	0.64
Citalopram	ME433288	1.60	1.46	1.98	0.06	0.07	0.04
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-	ME433295	1.39	1.36	2.16	0.04	0.06	0.03
Deoxykhivorin	ME433402	2.11	2.00	1.86	0.01	0.01	0.01
Tricin	ME433291	2.01	1.99	1.85	0.06	0.05	0.05
3-AMINOSALICYLIC ACID	ME433056	1.97	1.86	2.07	0.02	0.03	0.05
2,8-Quinolinediol	ME433067	1.85	1.97	1.96	0.06	0.08	0.08
18:1(2S-OH) Ceramide	ME433396	1.89	1.94	2.00	0.06	0.06	0.05
Ceramide (18:1/16:0)	ME433395	1.88	1.97	1.98	0.05	0.05	0.06
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide [IIN-based on: CCMSLIB00000845102]	ME433212	1.93	1.89	1.99	0.06	0.06	0.07
5-HYDROXYINDOLE	ME433002	1.91	1.93	1.92	0.08	0.08	0.08
Dicoumaroyl Spermidine	ME433364	1.96	1.95	1.89	0.07	0.06	0.07
deoxycholic acid	ME433322	2.00	1.96	1.93	0.03	0.03	0.05
(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	ME433318	1.91	1.96	1.95	0.06	0.06	0.06
4-aminobutyric acid betaine	ME433033	1.96	1.93	1.97	0.05	0.05	0.05
N-(1,3-dihydroxyoctadec-4-en-2-yl)tetradecanamide	ME433385	1.95	1.96	1.96	0.04	0.04	0.05
(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	ME433417	1.94	1.96	1.94	0.05	0.05	0.05
Quinaldic acid	ME433097	1.95	2.03	2.00	0.00	0.00	0.00
5-Hydroxyindoleacetic acid; LC-tDDA; CE10	ME433131	1.94	2.02	2.02	0.01	0.01	0.01
Sphinganine (C17 base)	ME433252	1.94	2.01	2.02	0.01	0.01	0.01
?-linolenic acid	ME433234	1.95	2.01	1.98	0.04	0.01	0.02
Alanine betaine	ME432996	1.96	1.99	2.01	0.01	0.01	0.01
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide	ME433149	1.95	1.97	2.01	0.02	0.02	0.02
hyocholic acid	ME433418	1.95	1.98	1.99	0.03	0.03	0.03
Nicotinic acid	ME432975	1.94	1.99	2.00	0.02	0.02	0.03
Diferuloyl putrescine	ME433365	2.04	1.99	1.97	0.00	0.00	0.00
Exemestane	ME433286	2.02	1.98	1.96	0.01	0.02	0.01
Quinolone	ME433028	2.02	1.99	1.97	0.01	0.01	0.01
17beta-Trenbolone	ME433225	1.99	2.02	1.97	0.01	0.01	0.01
Pilocarpine	ME433161	1.99	2.01	1.94	0.02	0.01	0.02
5-VALEROLACTONE	ME432947	1.99	1.99	1.96	0.02	0.02	0.02
DEOXYCHOLATE	ME433304	1.99	1.97	1.98	0.02	0.02	0.02
NICOTINATE	ME432974	1.99	1.97	1.97	0.02	0.02	0.02
Kynurenic acid	ME433128	1.99	2.01	1.99	0.00	0.00	0.00
3?-Hydroxy-12 Ketolithocholic Acid	ME433336	1.99	1.99	2.01	0.00	0.00	0.00
2,8-Quinolinediol; AIF; CE30; CorrDec	ME433069	1.98	2.00	2.00	0.01	0.01	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	ME433424	1.99	1.99	1.99	0.01	0.01	0.01
4-Cholesten-3-one	ME433330	1.97	1.97	2.06	0.00	0.00	0.00
2-Acetylpyrazine	ME432971	2.00	1.94	2.03	0.01	0.02	0.01
Norethindrone	ME433261	2.01	1.95	2.02	0.01	0.01	0.01
Adenosine	ME433219	1.98	1.97	2.03	0.01	0.02	0.00
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]	ME433235	2.00	1.97	2.01	0.00	0.01	0.00
NCGC00332267-02!N-(2-phenylethyl)acetamide	ME433078	1.99	1.96	2.01	0.01	0.01	0.01
(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	ME433320	1.99	1.96	2.01	0.02	0.02	0.01
(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	ME433415	2.02	1.96	2.00	0.00	0.00	0.01
Stercobilin	ME433403	2.04	1.93	2.00	0.01	0.01	0.01
(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	ME433332	1.97	1.89	1.96	0.00	0.00	0.00
Crystal violet	ME433315	1.98	1.94	1.90	0.00	0.01	0.01
5-HYDROXYINDOLEACETATE	ME433132	1.94	1.95	1.93	0.00	0.00	0.00
Walleminone	ME433186	1.94	1.95	1.92	0.01	0.01	0.01
URSODEOXYCHOLATE	ME433305	1.89	2.03	2.05	0.01	0.01	0.01
Ala-Leu	ME433152	1.88	2.05	1.96	0.05	0.03	0.04
Methylimidazoleacetic acid; LC-tDDA; CE40	ME433019	1.95	2.06	1.96	0.01	0.01	0.01
CP-642931	ME433297	1.95	1.68	1.96	0.17	0.13	0.10
2-Pyrrolidinone; AIF; CE30; MS2Dec	ME432937	1.92	1.83	1.83	0.14	0.15	0.14
4-Methyl-5-thiazoleethanol	ME433021	1.89	1.84	1.86	0.14	0.14	0.14
2-Piperidone	ME432945	1.88	1.81	1.90	0.12	0.16	0.13
THIAMINE	ME433214	1.88	1.79	1.88	0.15	0.15	0.15
(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	ME433420	1.91	1.83	1.84	0.07	0.20	0.15
Phenylalanine	ME433081	1.89	1.79	1.82	0.11	0.20	0.20
Phytosphingosine	ME433283	1.93	1.89	1.87	0.10	0.11	0.10
Thymine	ME432980	1.88	1.89	1.90	0.10	0.11	0.12
Serotonin	ME433106	1.81	1.94	1.87	0.12	0.13	0.14
3?-Hydroxy-7 Ketolithocholic Acid	ME433335	1.81	1.87	1.83	0.16	0.17	0.17
CHOLATE	ME433319	1.84	1.88	1.85	0.14	0.14	0.14
N6-(DELTA2-ISOPENTENYL)-ADENINE	ME433155	1.87	1.87	1.82	0.15	0.15	0.14
INDOLE-3-ETHANOL	ME433071	1.93	1.84	1.81	0.09	0.07	0.10
Pyridoxal	ME433082	1.91	1.85	1.77	0.05	0.07	0.04
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide	ME433325	1.85	1.84	1.80	0.01	0.00	0.00
3-Ketocholanic Acid	ME433321	1.89	1.88	1.85	0.02	0.02	0.02
8-Hydroxyquinoline	ME433025	1.89	1.87	1.88	0.00	0.01	0.01
Pantethine	ME433397	1.79	1.85	1.87	0.07	0.06	0.05
N1-ACETYLSPERMINE	ME433197	1.80	1.79	1.83	0.03	0.02	0.04
N-ACETYLMURAMIC ACID	ME433258	1.85	1.76	1.87	0.00	0.01	0.01
1-Methylnicotinamide	ME433012	1.76	2.12	1.65	0.09	0.23	0.16
Dimethyl??sulfoxide	ME432934	1.58	2.02	1.87	0.17	0.18	0.18
L(+)-Arginine	ME433102	1.80	1.69	1.78	0.14	0.22	0.37
4-aminovaleric acid betaine	ME433065	1.77	1.69	1.66	0.29	0.28	0.31
Glycohyodeoxycholic acid	ME433371	1.81	1.72	1.67	0.29	0.23	0.28
Acetaminophen	ME433052	1.65	1.75	1.71	0.27	0.30	0.31
Indole-3-carbinol	ME432985	1.72	1.73	1.78	0.21	0.27	0.29
Oleoyl Ethanolamide	ME433289	1.73	1.71	1.73	0.28	0.28	0.27
N-ACETYLGALACTOSAMINE	ME433193	1.75	1.86	1.82	0.17	0.20	0.20
Putrescine	ME432940	1.68	1.81	1.82	0.21	0.23	0.25
Phenylethylamine	ME432970	1.77	1.76	1.81	0.22	0.21	0.23
Guanosine	ME433240	1.76	1.76	1.83	0.20	0.20	0.24
Leucyl-leucine; LC-tDDA; CE10	ME433196	1.75	1.75	1.84	0.21	0.21	0.23
Serylleucine	ME433169	1.75	1.76	1.81	0.25	0.21	0.21
(Z)-9,12,13-trihydroxyoctadec-15-enoic acid	ME433302	1.75	1.77	1.78	0.24	0.23	0.23
4-Acetamidobutanoic acid; LC-tDDA; CE30	ME433030	1.83	1.85	1.73	0.16	0.19	0.24
Fluvoxamine	ME433285	1.86	1.84	1.70	0.20	0.22	0.18
lenticin	ME433201	1.82	1.70	1.73	0.21	0.28	0.26
Genistein	ME433223	1.85	1.77	1.76	0.20	0.22	0.21
LAUROYLCARNITINE	ME433298	1.84	1.75	1.72	0.23	0.23	0.22
LID_235.1805_10.1	ME433187	1.70	1.74	1.86	0.43	0.06	0.20
Palmitoylcarnitine cation	ME433340	1.85	1.84	1.85	0.33	0.07	0.07
Guanine	ME433051	1.67	1.64	1.62	0.29	0.15	0.62
ASP-PHE	ME433236	1.60	1.57	1.63	0.58	0.37	0.25
DEP_178.1226_15.3	ME433109	1.84	1.61	1.55	0.32	0.30	0.39
Norharman	ME433086	1.81	1.56	1.61	0.35	0.35	0.33
Cholest-4,6-Dien-3-One	ME433326	1.65	1.66	1.73	0.35	0.31	0.31
Choline	ME432950	1.56	1.70	1.79	0.33	0.30	0.32
6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline	ME433173	1.65	1.70	1.59	0.36	0.36	0.34
Biliverdin	ME433400	1.71	1.68	1.60	0.34	0.33	0.34
Decanoyl-L-Carnitine	ME433281	1.58	1.49	1.69	0.38	0.42	0.45
N-Acetylglutamic acid	ME433129	1.61	1.53	1.68	0.39	0.37	0.41
Glycitein	ME433241	1.63	1.61	1.60	0.38	0.39	0.39
URSOCHOLIC ACID	ME433355	1.62	1.62	1.63	0.38	0.38	0.38
Pyridoxine	ME433088	1.54	1.59	1.66	0.39	0.41	0.40
Indole-3-carboxyaldehyde	ME433027	1.57	1.63	1.61	0.38	0.40	0.41
MAG	ME433324	1.54	1.62	1.62	0.41	0.42	0.38
Hexanoyl-carnitine; AIF; CE30; CorrDec	ME433210	1.43	1.87	2.13	0.19	0.16	0.22
Petiline	ME433351	1.24	1.54	1.93	0.42	0.33	0.33
9-OH-Risperidone	ME433357	2.39	1.34	1.60	0.09	0.30	0.17
Benzoylecgonine	ME433253	2.27	1.95	1.19	0.16	0.15	0.15
Gabapentin	ME433093	1.26	1.96	1.04	0.23	0.38	0.67
N-ACETYL-ASPARTIC ACID	ME433103	0.82	1.82	0.87	NA	0.09	0.59
Alliin; LC-tDDA; CE20	ME433108	1.13	1.01	1.63	0.06	NA	0.07
Piperine	ME433247	0.87	0.98	1.31	NA	0.36	NA
Gentisyl alcohol	ME433017	1.36	1.09	0.87	0.02	0.02	NA
Tramadol	ME433213	1.40	1.25	0.99	0.07	0.02	NA
2-Furoylglycine	ME433087	0.69	1.26	1.07	NA	NA	0.03
Cetirizine	ME433331	0.93	0.92	1.28	NA	NA	0.19
alpha-TOCHOPHERYL ACETATE	ME433377	1.06	1.03	1.07	NA	NA	0.01
Voacamine	ME433406	1.08	1.04	1.04	NA	NA	0.00
FERULATE	ME433105	0.94	1.04	1.01	NA	NA	NA
GLYCEROL-MYRISTATE	ME433244	0.99	0.98	1.03	NA	NA	NA
N-C18:0 Phytoceramide	ME433401	0.98	0.99	1.03	NA	NA	NA
AM580	ME433303	1.22	1.15	1.13	0.01	0.00	0.01
N-ACETYLPUTRESCINE	ME432989	1.05	1.14	1.15	0.00	NA	NA
Diazepam	ME433242	1.10	1.61	0.58	NA	NA	0.02
Trazodone	ME433314	1.41	1.80	0.87	0.10	0.10	0.03
ATENOLOL	ME433217	1.24	1.59	0.99	0.03	0.02	0.01
Uric acid	ME433085	1.25	1.66	0.85	0.02	0.01	0.19
Octenoyl-carnitine; LC-tDDA; CE30	ME433249	1.44	1.76	1.87	0.03	0.09	0.04
(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	ME433421	1.54	1.53	1.57	0.02	0.02	0.01
Codeine	ME433266	1.62	1.57	1.43	0.01	0.03	0.02
DIBUTYL SEBACATE	ME433279	1.65	1.67	1.68	0.00	0.00	0.00
GLYCOCHENODEOXYCHOLIC ACID	ME433368	1.67	1.66	1.66	0.00	0.00	0.00
2-Naphthylamine	ME433022	1.56	1.69	1.59	0.08	0.11	0.06
4-QUINOLINECARBOXYLIC ACID	ME433098	1.53	1.69	1.61	0.10	0.08	0.06
C10-homoserine lactone	ME433207	1.62	1.79	1.58	0.00	0.00	0.00
Glycyl-L-proline	ME433095	1.52	1.74	1.54	0.00	0.02	0.03
4-Hydroxyhippuric acid	ME433140	1.10	1.38	1.15	0.05	NA	0.06
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL	ME433348	1.36	1.33	1.31	0.00	0.01	NA
Isotalatizidine	ME433345	1.27	1.26	1.29	0.01	0.01	0.01
7-Diethylamino-4-methylcoumarin	ME433182	1.28	1.29	1.26	0.00	0.01	0.01
Fenpropimorph	ME433273	1.29	1.30	1.23	0.01	0.01	0.01
Lidocaine-N-Oxide	ME433203	1.20	1.24	1.22	0.00	0.00	NA
(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME433413	1.26	1.18	1.23	0.00	0.00	0.00
Di-n-butyl phthalate	ME433231	1.24	1.61	1.25	0.06	0.07	0.05
2-Aminoacetophenone	ME433006	1.41	1.53	1.52	0.03	0.02	0.03
Picolinic acid	ME432973	1.37	1.59	1.46	0.06	0.08	0.02
Adenine	ME433005	1.45	1.43	1.45	0.00	0.00	0.00
Ceratodictyol	ME433292	1.34	1.35	1.47	0.00	0.00	0.00
(R)-(-)-Phenylephrine	ME433083	1.38	1.37	1.41	0.01	0.00	0.01
3-Hydroxyanthranilic acid	ME433055	1.32	1.29	1.15	NA	0.40	0.23
2-Benzoxazolinone	ME433004	1.51	1.48	1.44	0.26	0.23	0.13
Cotinine	ME433107	1.30	1.76	1.46	0.01	0.26	0.31
Paroxetine	ME433290	1.42	1.66	1.24	0.04	0.39	0.13
Gabapentin-lactam	ME433057	1.14	1.77	0.55	0.78	1.00	0.03
p-Coumaraldehyde	ME433046	0.75	1.17	2.07	0.69	0.41	0.46
ortho-Chlorophenylpiperazine	ME433142	0.91	0.77	1.68	0.63	0.02	0.49
Quetiapine	ME433328	0.86	0.91	1.75	0.54	0.10	0.15
1-Dodecyl-2-pyrrolidinone	ME433205	1.69	1.33	0.54	0.01	0.51	0.69
2-Oxindole	ME433001	1.65	0.99	0.65	0.55	0.71	1.22
Glutamine; AIF; CE10; CorrDec	ME433039	1.43	1.50	0.71	0.69	0.59	0.93
Cholesterol	ME433312	1.51	0.82	1.05	0.74	0.49	1.32
PURINE	ME432968	1.27	0.71	1.29	0.70	0.72	1.31
N-Acetyl-tyrosine; LC-tDDA; CE30	ME433176	1.01	1.10	1.08	1.12	1.22	0.47
Dioctyl Phthalate	ME433333	0.78	1.10	1.35	1.33	0.72	0.72
N-[3-(Dimethylamino)propyl]dodecanamide	ME433245	0.95	0.97	1.32	1.18	0.94	0.64
3-Aminophenol; LC-tDDA; CE10	ME432951	1.21	1.24	0.84	0.69	1.30	0.72
Atenolol acid	ME433220	0.99	1.02	1.65	0.73	0.70	0.91
Decanoyl-L-carnitine D3	ME433287	1.01	1.16	1.17	1.09	0.43	1.13
Dibutylphthalate	ME433232	0.90	1.14	1.35	0.81	0.61	1.18
Flavone base + 3O, O-HexA	ME433367	0.75	1.02	1.26	0.99	0.75	1.22
Glutamine	ME433037	1.27	1.09	1.35	0.34	1.10	0.87
1H-indole-3-carboxylic acid	ME433068	0.88	1.08	1.22	0.80	1.04	0.99
DECANOYLCARNITINE	ME433280	0.87	1.10	1.38	0.74	1.02	0.89
3-HYDROXY-2-METHYL-4-PYRONE	ME432979	1.30	1.29	1.07	0.51	0.82	1.02
4-Hydroxy-6-methyl-2-pyrone	ME432978	1.27	1.09	1.02	0.66	0.72	1.23
Tyramine	ME433015	1.21	0.89	1.10	0.98	0.81	1.01
Loliolide	ME433143	1.09	1.05	1.06	0.95	0.92	0.93
Methyltyrosinate	ME433141	1.08	1.04	1.05	0.94	0.92	0.97
1-Methyladenosine	ME433237	0.99	1.05	1.07	1.00	0.96	0.93
2-acetoxy-4-pentadecylbenzoic acid	ME433350	1.02	1.03	1.02	1.01	0.97	0.94
Cortisone	ME433308	1.16	1.17	1.04	0.97	0.78	0.87
Cytosine	ME432952	1.14	1.05	1.11	0.97	0.82	0.91
Homoserine	ME432964	1.13	1.11	1.13	0.90	0.89	0.85
TREHALOSE	ME433310	1.11	1.12	1.11	0.88	0.88	0.90
HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N	ME433423	1.16	1.26	1.06	0.81	1.01	0.71
ACETYL-CARNITINE	ME433154	1.17	1.17	1.08	0.76	0.92	0.90
Linoleyl-carnitine; AIF; CE30; CorrDec	ME433353	1.17	1.11	1.03	0.82	0.96	0.92
Nonaethylene glycol	ME433363	1.15	1.27	1.08	0.77	0.86	0.87
Daidzein	ME433206	1.18	1.20	1.19	0.78	0.84	0.82
URACIL	ME432953	1.16	1.16	1.20	0.79	0.85	0.84
GLYCOCHOLATE	ME433380	1.38	0.95	1.32	0.79	0.78	0.78
2-Hydroxyisobutyric acid	ME432949	1.27	1.17	1.11	0.77	0.70	0.99
N6-Methyladenosine	ME433238	1.37	1.11	1.27	0.63	0.69	0.93
Lauryl diethanolamide	ME433251	1.20	1.25	1.29	0.90	0.65	0.71
N,N-Dimethyldecylamine oxide	ME433147	1.30	1.15	1.22	0.65	0.84	0.84
Decaethylene glycol	ME433378	1.30	1.19	1.18	0.79	0.82	0.73
Gly-Leu	ME433126	1.22	1.25	1.26	0.74	0.75	0.77
IS_PHENYLALANINE-2,3,4,5,6-D5	ME433092	1.23	1.26	1.25	0.73	0.75	0.78
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ME433372	1.28	1.28	1.26	0.73	0.75	0.71
Pirimicarb-desamido	ME433084	1.28	1.29	1.24	0.74	0.75	0.71
DEOXYCARNITINE	ME433034	1.30	1.26	1.29	0.66	0.77	0.73
LPC 18:1	ME433391	1.30	1.26	1.25	0.68	0.76	0.76
OCTANOYLCARNITINE	ME433250	1.24	2.04	1.46	0.37	0.25	0.27
Hexanoyl-L-Carnitine	ME433209	1.06	2.13	1.81	0.52	0.34	0.15
Phthalic acid	ME433044	0.99	1.87	1.84	0.54	0.31	0.45
Methyl-hippuric acid; LC-tDDA; CE20	ME433136	0.83	1.45	1.58	0.68	0.92	0.33
TAUROURSODEOXYCHOLIC ACID	ME433388	1.06	1.42	1.93	1.08	0.23	0.27
4,6-Di-tert-butyl-m-cresol	ME433171	1.37	1.50	1.61	1.00	0.27	0.26
dimethyl(tetradecyl)amine	ME433191	1.46	1.66	1.66	0.71	0.09	0.41
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE	ME433018	1.73	1.63	0.91	0.60	0.54	0.26
Octenoyl-carnitine; LC-tDDA; CE10	ME433248	1.74	1.70	1.19	0.40	0.50	0.47
Diisobutyl phthalate	ME433230	1.08	1.94	1.20	0.66	0.56	0.56
Valsartan	ME433362	1.26	1.58	1.24	0.78	0.57	0.58
Diosgenin	ME433352	1.44	1.04	1.86	0.58	0.58	0.50
Octaethylene glycol	ME433337	1.32	1.10	1.52	0.47	0.35	0.58
2-Pyrrolidinone; AIF; CE10; CorrDec	ME432938	1.15	1.34	1.68	0.53	0.65	0.64
C18 Dihydroceramide (d18:0/18:0)	ME433399	1.35	1.32	1.41	0.70	0.58	0.63
monoolein	ME433306	1.34	1.36	1.29	0.74	0.67	0.61
(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	ME433334	1.34	1.35	1.31	0.65	0.68	0.67
SPERMINE	ME433153	1.40	1.56	1.40	0.51	0.50	0.64
3-Methyl-L-histidine	ME433090	1.41	1.45	1.27	0.61	0.61	0.64
PC(16:0/18:1(9Z))	ME433409	1.37	1.45	1.49	0.57	0.55	0.57
Proline betaine	ME433023	1.42	1.42	1.38	0.52	0.64	0.63
SPHINGANINE	ME433272	1.39	1.39	1.42	0.53	0.64	0.63
Alanyl-Leucine; AIF; CE10; MS2Dec	ME433150	1.37	1.43	1.37	0.63	0.58	0.62
(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	ME433416	1.41	1.44	1.41	0.58	0.58	0.58
BIOTIN	ME433195	1.42	1.44	1.38	0.56	0.58	0.61
Indoline	ME432965	1.69	1.40	1.32	0.53	0.52	0.54
PC(16:0/0:0)	ME433382	1.53	1.28	1.51	0.51	0.59	0.58
Butyryl-carnitine; AIF; CE30; CorrDec	ME433184	1.53	1.50	1.42	0.54	0.52	0.49
Isobutyryl-carnitine; LC-tDDA; CE10	ME433183	1.52	1.46	1.41	0.56	0.53	0.51
2-Hydroxyquinoline	ME433024	1.49	1.52	1.43	0.46	0.55	0.55
4-AMINOBENZOIC ACID	ME433013	1.43	1.47	1.46	0.51	0.57	0.56
2-Oxindole; LC-tDDA; CE20	ME432999	1.45	1.49	1.48	0.51	0.51	0.55
SPERMIDINE	ME433035	1.47	1.49	1.48	0.51	0.54	0.51
7-Oxocholesterol	ME433342	1.49	1.48	1.55	0.50	0.45	0.54
Cholic acid	ME433419	1.53	1.54	1.52	0.48	0.47	0.46
gamma-Glutamylleucine	ME433211	1.49	1.53	1.52	0.44	0.51	0.51
L-Pipecolic acid	ME432988	1.50	1.50	1.50	0.48	0.48	0.52
5-Aminovaleric acid	ME432962	1.47	1.54	1.61	0.44	0.47	0.47
Ecgonine-methyl-ester (EME)	ME433145	1.55	1.57	1.59	0.44	0.42	0.44
LUMICHROME	ME433192	1.55	1.57	1.56	0.43	0.45	0.44
Betaine; CE30	ME432960	1.58	1.45	1.58	0.34	0.58	0.47
Nicotine	ME433073	1.67	1.42	1.53	0.50	0.45	0.43

Factors:

F1	Source:Feces \| MS2 CE:15V
F2	Source:Feces \| MS2 CE:30V
F3	Source:Feces \| MS2 CE:45V
F4	Source:Liver \| MS2 CE:15V
F5	Source:Liver \| MS2 CE:30V
F6	Source:Liver \| MS2 CE:45V

Data matrix