Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001873)

(Analysis AN003035)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9
Pentadecanoyl Ethanolamide	ME431277	3.12	1.86	0.15	1.67	0.70	2.15	0.34	0.24	0.60
N6-Methyl-lysine; AIF; CE0; CorrDec	ME431023	4.68	0.51	0.69	2.07	NA	0.17	0.44	1.14	0.27
(S)-(-)-Perillic acid	ME431038	3.52	0.01	0.05	1.80	0.79	0.81	1.30	1.19	0.33
AM580	ME431391	3.23	0.30	4.36	0.07	0.02	0.34	0.52	0.02	1.23
methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate	ME431444	3.46	0.05	3.93	0.33	NA	0.10	0.48	0.41	0.33
Deoxykhivorin	ME431565	0.86	4.81	2.68	0.29	0.18	0.27	NA	NA	0.39
Traversianal	ME431348	0.87	5.33	4.14	0.25	0.22	0.04	0.17	0.41	0.08
1-Stearoyl-sn-glycero-3-phosphocholine	ME431553	4.90	3.74	3.22	0.02	0.02	0.01	0.02	0.02	0.01
LINOLENIC ACID	ME431254	5.00	3.01	3.93	0.01	0.00	0.02	0.01	0.00	0.01
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match]	ME431325	4.53	3.41	3.99	0.01	0.02	0.01	0.01	0.01	0.00
D-sphingosine	ME431316	2.80	3.93	4.00	0.56	0.09	0.05	0.13	0.11	0.11
Acetaminophen glucuronide	ME431363	3.19	3.60	3.53	0.09	NA	0.03	0.06	0.04	0.45
Diazepam	ME431268	3.01	3.38	3.51	NA	0.00	NA	0.03	0.02	0.03
Ecgonine	ME431088	3.70	3.77	3.14	0.03	0.01	0.07	0.28	0.06	0.77
Salicylic acid	ME430963	3.80	3.34	3.26	0.19	0.28	0.31	0.12	0.17	0.48
(4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one	ME431329	4.35	4.26	3.37	0.00	0.01	0.01	0.00	0.00	0.00
Ethoxyquin	ME431147	4.26	4.16	3.27	0.05	0.03	0.04	0.04	0.03	0.01
Glycolithocholic acid	ME431500	3.98	4.36	3.11	0.06	0.10	0.18	0.02	0.01	0.01
Naproxen	ME431166	3.67	4.23	2.96	0.01	0.01	NA	0.00	0.08	0.00
Cotinine	ME431064	3.67	3.55	4.44	0.02	0.01	0.01	0.08	0.11	0.08
Tri-N-butyl phosphate	ME431227	3.62	3.26	4.06	0.03	0.14	0.01	0.30	0.26	0.26
PC(16:0/0:0)	ME431535	3.61	4.15	4.02	0.03	0.07	0.06	0.00	0.00	0.00
ELAIDIC ACID	ME431264	3.89	4.07	3.97	0.01	0.01	0.01	0.01	0.01	0.01
Atenolol	ME431226	3.76	4.04	4.07	0.00	0.03	0.01	0.04	0.03	0.00
Gabapentin	ME431050	3.80	4.01	4.00	0.00	0.00	0.00	0.06	0.02	0.09
Mefenamic acid	ME431178	4.04	3.62	4.17	0.00	0.10	0.00	0.00	0.01	0.03
4-ACETAMIDOPHENOL	ME431006	4.01	3.79	4.12	0.00	0.01	0.02	0.01	0.02	0.02
h_60_epimethendiol	ME431234	4.01	3.79	4.10	0.03	0.04	0.02	0.00	0.00	0.00
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine	ME431505	3.76	3.81	4.11	0.00	0.01	0.00	0.06	0.11	0.05
1-OLEOYL-RAC-GLYCEROL	ME431398	3.87	3.88	4.23	0.01	0.01	0.01	0.00	0.00	0.00
Cholesterol	ME431408	3.79	3.84	4.30	0.05	0.01	0.01	0.00	0.00	0.00
h_128_methyl_1_testosterone	ME431326	3.77	3.83	4.22	0.03	0.03	0.01	0.01	0.01	0.01
LPC 18:3	ME431549	4.09	4.15	3.74	0.01	0.00	0.00	0.00	0.00	0.00
Linoleyl-carnitine; AIF; CE30; CorrDec	ME431489	4.17	3.99	3.82	0.02	0.00	0.00	0.00	0.00	0.00
LysoPC(0:0/18:0)	ME431554	4.28	3.98	3.73	0.00	0.00	0.00	0.00	0.00	0.00
Glycochenodeoxycholic acid; LC-tDDA; CE20	ME431514	3.97	3.94	3.75	0.04	0.00	0.00	0.11	0.10	0.08
Myristoyl-carnitine; LC-tDDA; CE20	ME431415	3.99	3.88	3.87	0.02	0.05	0.04	0.05	0.04	0.04
CAFFEINE	ME431111	4.08	3.92	3.93	0.00	0.00	0.00	0.02	0.02	0.02
Oleoyl-carnitine; LC-tDDA; CE20	ME431492	4.09	3.96	3.94	0.00	0.00	0.00	0.00	0.00	0.00
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME431533	4.09	3.97	3.55	0.09	0.17	0.12	0.00	0.00	0.00
Phosphorylcholine; LC-tDDA; CE40	ME431085	3.85	4.15	3.66	0.09	0.10	0.10	0.01	0.01	0.01
C16 Lactosyl Ceramide (d18:1/16:0)	ME431592	3.93	4.08	3.72	0.06	0.04	0.09	0.01	0.01	0.01
LPE 18:3	ME431526	3.89	4.03	3.81	0.06	0.07	0.09	0.00	0.02	0.02
L-Thyroxine	ME431579	4.40	3.75	3.66	0.03	0.03	0.03	0.03	0.04	0.02
Phosphorylcholine; LC-tDDA; CE20	ME431084	4.19	3.78	3.76	0.03	0.05	0.07	0.02	0.02	0.04
Cholest-4,6-Dien-3-One	ME431434	4.02	3.63	3.88	0.11	0.05	0.09	0.03	0.02	0.04
Tentoxin	ME431485	4.22	3.51	3.74	0.13	0.03	0.03	0.12	0.07	0.06
Monoolein	ME431397	4.20	3.69	3.42	0.18	0.26	0.21	0.00	0.00	0.01
7-Oxocholesterol	ME431466	3.74	3.34	3.58	0.45	0.33	0.41	0.00	0.00	0.01
Diosgenin	ME431486	3.70	3.42	3.76	0.43	0.24	0.27	0.06	0.05	0.05
LPC 18:2	ME431550	3.74	3.55	3.72	0.30	0.36	0.33	0.00	0.00	0.00
Acenapthylene	ME431004	3.82	3.67	3.13	0.03	0.01	0.04	0.17	0.62	0.05
glycoursodeoxycholic acid	ME431482	3.73	3.64	3.23	0.00	0.00	0.00	0.15	0.13	0.11
Seneciphylline	ME431374	3.64	3.70	3.60	0.02	0.01	0.00	0.01	0.00	0.02
Biliverdin	ME431561	3.81	3.61	3.55	0.02	0.01	0.00	0.00	0.00	0.00
Trazodone	ME431412	3.78	3.70	3.42	0.00	NA	0.00	0.04	0.05	0.01
Bis(2-ethylhexyl)phosphate	ME431356	3.97	3.22	3.73	0.01	NA	0.03	0.00	0.02	0.00
Tramadol	ME431219	3.64	3.43	3.80	NA	0.01	0.00	0.04	0.06	0.00
Phenytoin	ME431202	3.51	3.32	3.37	0.00	NA	0.00	0.38	0.38	0.02
3-Aminophenol; LC-tDDA; CE10	ME430889	3.64	3.48	3.70	0.14	0.02	0.07	0.06	0.55	0.29
Feruloylcholine	ME431255	3.56	3.44	3.65	0.10	0.04	0.18	0.29	0.30	0.27
MMV028694	ME431372	3.71	3.58	3.60	0.01	0.01	0.01	0.38	0.36	0.33
Bilirubin	ME431563	2.84	3.37	2.00	0.58	0.66	0.54	0.00	NA	0.00
Lauryldiethanolamine	ME431243	2.63	2.58	2.58	0.62	0.60	0.81	0.64	0.64	0.49
Arachidonoyl-carnitine; LC-tDDA; CE30	ME431511	3.83	2.73	3.44	0.69	0.28	0.82	0.01	0.02	0.01
5-methoxyindole-3-carbaldehyde	ME431060	2.96	3.00	3.18	0.99	1.06	0.37	0.19	0.06	0.18
PSICOSE	ME431126	3.26	3.31	3.34	0.66	0.58	0.58	0.04	0.10	0.08
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME431544	3.85	2.37	2.49	1.00	1.28	1.01	0.00	0.00	0.00
17-Methyltestosterone	ME431323	3.31	2.51	2.40	1.49	0.67	1.39	0.02	0.02	0.01
CHOLINE	ME430886	2.67	2.76	2.59	1.24	1.18	1.11	0.12	0.18	0.13
12(13)-EpOME-[d4]	ME431314	2.16	3.90	2.43	0.08	1.13	0.09	0.46	0.40	0.64
4-hydroxybenzaldehyde	ME430909	3.02	2.16	3.04	0.25	0.19	0.28	0.77	0.91	0.80
L-Proline	ME430894	2.80	3.23	3.06	0.15	0.27	0.35	0.59	0.63	0.70
2,2^-(Tetradecylimino)diethanol	ME431322	2.93	3.15	2.99	0.00	NA	0.00	0.51	0.59	0.43
Oleamide	ME431260	3.15	2.99	3.00	0.22	0.16	0.14	0.37	0.35	0.27
3?-Hydroxy-12 Ketolithocholic Acid	ME431448	2.77	2.68	2.80	0.05	0.01	0.03	1.07	0.94	0.80
Phenylalanylphenylalanine; LC-tDDA; CE40	ME431341	3.07	2.93	2.90	0.00	0.00	0.00	0.84	1.21	1.03
INDOLEPROPIONIC ACID	ME431099	3.43	3.30	2.89	0.00	0.01	0.01	0.60	1.12	0.59
PARAXANTHINE	ME431077	3.27	3.21	3.26	0.00	0.00	0.00	0.79	0.76	0.70
Atenolol acid	ME431229	3.30	3.23	3.28	0.02	0.04	0.00	0.68	0.64	0.77
THEOBROMINE	ME431078	3.38	3.24	3.22	0.00	0.01	0.00	0.68	0.69	0.77
Glycochenodeoxycholic acid; LC-tDDA; CE40	ME431513	3.10	3.00	3.10	0.00	0.00	0.00	0.99	1.04	0.76
Adipoyl-carnitine; LC-tDDA; CE10	ME431289	3.21	3.02	3.19	0.02	0.02	0.01	0.81	0.90	0.82
Stearamide	ME431266	3.04	2.91	3.22	0.08	0.06	0.05	0.83	0.90	0.79
Diethyltoluamide	ME431104	3.60	2.71	3.01	0.24	0.21	0.20	0.13	0.13	0.26
Cetirizine	ME431445	2.99	2.79	2.87	NA	NA	NA	0.01	0.23	0.11
Quetiapine	ME431437	3.18	2.77	2.98	NA	NA	NA	0.06	0.00	0.01
Acacetin	ME431269	2.91	2.96	2.98	NA	NA	NA	0.02	0.06	0.03
Piperine	ME431274	3.02	2.89	3.08	NA	NA	NA	0.00	0.00	0.00
Hydroxyzine	ME431423	2.35	2.21	2.31	NA	NA	NA	0.25	0.16	0.72
NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070]	ME431203	2.88	2.44	2.83	NA	0.00	NA	0.50	0.78	0.56
2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid	ME431541	2.71	2.62	2.49	NA	NA	NA	0.48	0.36	0.33
Lauryldimethylamine Oxide	ME431165	2.43	2.62	2.34	NA	0.00	0.03	0.64	0.64	0.59
hypericin	ME431542	2.23	3.48	2.45	0.26	0.13	0.16	1.14	1.09	1.07
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one	ME431568	3.12	2.61	2.03	0.33	0.39	0.18	1.36	0.99	1.00
Di-n-butyl phthalate	ME431251	2.63	2.64	1.72	0.32	0.41	0.27	0.94	0.52	0.85
Tri(butoxyethyl)phosphate	ME431463	2.72	1.75	2.56	0.14	0.16	0.10	1.75	1.35	1.18
Sinomenine	ME431368	2.46	2.64	2.30	0.04	NA	0.00	1.27	1.24	1.05
4-Hexylresorcinol	ME431112	2.39	2.29	2.40	0.04	0.31	0.05	1.46	1.39	1.45
Ketamine	ME431177	2.69	2.55	2.51	0.00	0.01	0.00	1.58	1.06	1.60
2-methoxy-4-pentadecylbenzoic acid	ME431403	4.91	0.69	0.96	0.03	0.73	1.23	0.29	0.57	NA
Glycodeoxycholic acid	ME431512	5.72	2.09	1.78	0.79	0.69	0.55	0.11	0.12	0.09
1-Dodecyl-2-pyrrolidinone	ME431205	4.27	2.24	2.65	0.02	0.75	0.02	0.43	0.87	0.69
(R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431409	4.28	2.79	1.97	0.15	0.19	1.48	0.31	0.35	0.38
Adenosine monophosphate (AMP)	ME431387	0.00	0.01	0.01	1.65	8.91	1.29	0.00	0.07	0.00
Flavin??adenine??dinucleotide	ME431583	NA	0.00	NA	1.04	6.85	1.10	0.00	0.01	0.01
N,N-Dimethyldodecylamine N-oxide	ME431164	0.23	0.21	1.13	0.44	7.28	0.89	0.30	0.29	0.27
Tributylamine	ME431089	0.00	0.01	0.01	1.20	5.87	4.67	0.04	0.05	0.00
D-ribo-Phytosphingosine	ME431352	0.06	0.05	0.59	0.42	4.28	4.22	0.32	0.02	0.01
Myristoyl-carnitine; LC-tDDA; CE30	ME431414	0.98	0.85	0.84	1.75	2.68	4.64	0.03	0.01	0.03
Stearoyl-carnitine; LC-tDDA; CE20	ME431494	0.69	0.58	0.71	1.29	3.80	4.65	0.01	0.02	0.00
(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	ME431586	0.53	0.11	0.42	3.83	2.57	0.84	0.28	2.26	0.42
5-S-Methylthioadenosine; LC-tDDA; CE30	ME431308	0.04	NA	0.03	3.49	3.84	0.77	0.98	0.92	0.88
alpha-Linolenoyl Ethanolamide	ME431355	0.04	NA	0.41	3.79	4.59	0.67	0.36	0.20	0.05
3-METHYL-2-OXOBUTANOIC ACID	ME430896	0.32	0.31	0.46	0.84	3.92	2.94	1.39	0.79	0.97
Adenosine 5^-monophosphate	ME431386	NA	0.04	0.03	1.27	3.53	2.73	0.99	0.59	1.00
DG(20:5/0:0/20:5) (d5)	ME431573	0.12	0.01	0.22	1.99	3.82	1.89	0.01	0.00	0.03
Sclareol	ME431242	1.21	0.37	0.68	1.25	3.83	2.07	NA	0.11	0.06
MAG	ME431430	0.43	1.68	0.10	2.66	3.42	3.12	0.05	0.06	0.07
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin	ME431212	0.27	0.10	0.19	3.03	3.38	2.63	0.00	NA	0.73
Saikosaponin a	ME431580	0.01	0.01	0.01	3.25	3.84	2.88	NA	0.00	NA
18:1(2S-OH) Ceramide	ME431557	NA	NA	0.00	3.01	3.53	3.25	0.00	0.00	0.00
Acetyl tributyl citrate	ME431467	0.00	0.00	0.00	3.16	3.29	3.01	0.00	0.00	0.00
Arachidonoyl Ethanolamide	ME431389	0.00	NA	NA	2.62	3.41	2.67	NA	0.02	0.03
PC 17:0-20:3-d5_ISTD	ME431584	0.00	0.00	NA	2.92	3.47	2.59	0.00	NA	NA
Isorhynchophylline	ME431433	0.14	0.23	0.23	2.66	3.23	2.25	0.04	0.13	0.03
Linoleoyl Ethanolamide	ME431357	0.15	0.43	0.27	2.82	3.22	2.72	NA	NA	0.00
Glyceryl trioleate	ME431594	NA	0.00	NA	2.03	2.64	2.91	0.00	0.00	0.00
TAG(50:1)	ME431591	0.00	NA	NA	3.12	2.21	2.37	0.00	0.00	0.00
Tri(butoxyethyl) phosphate	ME431462	0.03	0.01	0.01	2.81	2.91	2.95	0.00	0.01	0.02
Triacylglycerol 16:0-18:1-18:1	ME431593	NA	0.00	0.00	2.87	2.63	2.75	0.00	0.00	0.00
Tripalmitin	ME431588	0.00	0.00	NA	2.72	2.58	2.67	0.00	0.00	0.00
NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid	ME431281	0.63	0.63	0.63	2.12	3.74	3.68	0.06	0.06	0.05
Acetylcarnitine	ME431131	0.48	0.52	0.41	2.90	3.20	3.17	0.46	0.43	0.42
N-Oleoyl-Phenylalanine	ME431495	0.65	0.67	0.30	3.15	3.41	2.74	0.30	0.32	0.16
NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol	ME431373	0.55	0.45	0.40	3.14	3.38	3.83	0.01	0.02	0.02
O-Phosphocholine	ME431086	0.54	0.40	0.51	2.92	3.73	3.72	0.01	0.03	0.04
h_52_drostanolone-m	ME431282	0.67	0.39	0.49	2.85	3.40	3.19	0.16	0.02	0.06
Methyltestosterone	ME431324	0.73	0.23	0.27	3.27	3.22	3.43	0.03	0.04	0.02
Atrazine-desethyl	ME431090	0.26	0.20	0.18	3.01	4.09	3.12	0.11	0.36	0.62
NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-	ME431332	0.22	0.37	0.48	3.28	4.20	3.33	0.01	0.00	0.01
Cysteinylglycine	ME431067	0.01	0.04	0.00	3.57	3.48	3.41	0.11	0.05	1.05
Hexanoyl-carnitine; AIF; CE30; CorrDec	ME431214	0.04	0.04	0.03	3.48	3.48	3.12	0.23	0.24	1.33
MMV688469	ME431245	0.02	0.02	0.03	3.32	3.56	2.97	1.09	0.36	0.51
5,6-Benzoflavone	ME431240	0.07	0.02	0.02	3.38	3.66	3.44	0.26	1.03	0.12
2^,2^-Difluoro-2^-deoxyuridine	ME431220	0.05	0.07	0.04	3.43	3.82	3.74	0.11	0.09	0.62
Glutamate	ME430995	0.15	0.12	0.46	3.49	3.33	3.39	0.31	0.33	0.30
Pyrrolidine	ME430863	0.06	0.24	0.20	3.37	3.20	3.24	0.27	0.24	0.33
N-Acetyl-5-hydroxytryptamine	ME431148	0.02	0.02	0.02	3.57	3.54	3.23	0.50	0.59	0.42
SSR180711	ME431358	0.00	0.00	0.00	3.44	3.69	3.19	0.53	0.65	0.49
gamma-Glutamyltyrosine	ME431335	0.17	0.13	0.16	3.30	3.69	3.46	0.32	0.35	0.43
Glutamic acid gamma methyl ester	ME431027	0.02	0.02	0.00	3.41	3.70	3.40	0.43	0.44	0.55
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate	ME431578	0.00	0.00	0.00	3.66	3.82	3.52	0.00	NA	0.00
Ortophosphate	ME430881	0.00	0.00	0.00	3.73	3.75	3.76	0.00	0.00	0.01
Spermidine	ME430985	0.01	0.00	0.01	3.78	3.86	3.74	0.03	0.06	0.03
Phosphorylcholine; LC-tDDA; CE10	ME431083	0.13	0.21	0.04	3.78	3.83	3.93	0.01	0.04	0.00
Glutathione (reduced)	ME431333	0.00	0.00	0.00	3.80	3.82	4.12	0.01	0.02	0.01
NCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	ME431497	0.00	0.00	0.00	3.78	4.00	4.21	0.00	0.00	0.00
Epigallocatechin	ME431330	0.00	0.00	0.00	4.22	3.39	3.42	0.14	0.17	0.23
Aspartate	ME430944	0.05	0.07	0.08	4.00	3.46	3.64	0.09	0.21	0.21
4-Quinolinecarboxylic acid	ME431054	0.02	0.01	0.00	4.02	3.71	3.70	0.13	0.14	0.22
beta-Alanine	ME430876	0.07	0.01	0.00	4.03	3.58	3.74	0.18	0.16	0.22
LAUROYLCARNITINE	ME431383	0.06	0.06	0.06	4.15	3.72	3.90	0.02	0.02	0.01
Phytosphingosine (not validated, isomer of 1696)	ME431351	0.01	0.00	0.01	4.54	3.71	3.70	0.01	0.00	0.01
Methyl trans-styryl ketone	ME430990	0.00	0.00	0.02	4.30	3.67	3.65	0.06	0.11	0.03
Solasodin	ME431483	0.02	0.03	0.05	4.37	3.65	3.83	0.02	0.01	0.01
LPE 18:1	ME431530	0.18	0.09	0.10	4.06	3.88	3.43	0.00	0.00	0.00
SPHINGOMYELIN	ME431575	0.04	0.04	0.05	4.10	4.16	3.59	0.00	0.00	0.00
Ceramide (d18:1/18:0)	ME431559	0.00	0.00	0.00	4.27	3.89	3.64	0.00	0.00	0.00
DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)	ME431574	0.00	0.01	0.00	4.15	4.09	3.74	0.00	0.00	0.00
Ceramide (d18:1/16:0)	ME431556	0.00	0.06	0.00	4.17	4.03	3.63	0.00	0.00	0.00
PC(16:0/18:1(9Z))	ME431577	0.06	0.04	0.04	4.20	3.97	3.69	0.00	0.00	0.00
D-beta-Homophenylalanine	ME431075	0.05	0.04	0.15	3.50	4.00	3.33	0.08	0.52	0.29
1,4-Chrysenequinone	ME431208	0.01	0.01	0.01	3.69	4.22	3.49	0.22	0.13	0.20
Suberic acid	ME431051	0.07	0.05	0.08	3.49	4.15	3.32	0.25	0.29	0.19
DErySphingosine	ME431317	0.01	0.01	0.02	4.24	4.55	3.15	0.00	0.00	0.00
DL-Coniine	ME430928	0.07	0.02	0.04	3.70	4.53	3.27	0.10	0.08	0.10
4,4^-Sulfonyldiphenol	ME431198	0.01	0.05	0.05	3.91	4.64	3.25	0.04	0.02	0.00
MMV688990	ME431473	0.00	0.01	0.00	4.01	4.51	3.41	0.01	0.02	0.01
LPC 16:0	ME431536	0.06	0.18	0.22	3.56	4.44	3.52	0.00	0.00	0.00
Luteolin-7-O-glucoside	ME431509	0.10	0.11	0.00	3.86	4.18	3.64	0.02	0.01	0.02
SPHINGANINE	ME431321	0.00	0.01	0.00	3.96	4.39	3.64	0.00	0.00	0.00
(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol	ME431442	0.00	0.01	0.02	3.91	4.31	3.63	0.01	0.01	0.00
7,8-dimethylalloxazine (lumichrome)	ME431183	0.01	0.01	0.01	3.97	4.28	3.61	0.04	0.01	0.03
5-Cholesten-3-beta-7-alpha-diol	ME431468	0.05	0.05	0.04	3.82	4.25	3.78	0.00	0.00	0.00
Palmitoyl-carnitine; LC-tDDA; CE20	ME431464	0.00	0.01	0.01	3.86	4.34	3.78	0.00	0.00	0.00
Stearoyl Ethanolamide	ME431366	0.05	0.02	0.03	3.59	4.37	3.53	0.00	0.00	0.00
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ME431516	0.02	0.03	0.02	3.79	4.47	3.59	0.00	0.00	0.00
L-beta-Homoisoleucine	ME430984	0.01	0.00	0.01	3.78	4.39	3.61	0.16	0.02	0.01
Adenosine_Diphosphate	ME431493	0.01	0.01	0.00	3.68	4.95	2.76	0.01	0.32	0.16
alpha-Hederin	ME431576	NA	0.00	NA	2.93	4.32	2.72	0.00	0.01	0.01
NCGC00384578-01!5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid [IIN-based on: CCMSLIB00000847365]	ME431465	0.02	NA	0.02	3.80	4.33	2.78	0.00	0.01	0.01
Saikosaponin C	ME431595	0.03	0.10	0.07	3.39	4.41	2.54	0.03	0.02	0.03
LPE 18:2	ME431527	0.51	0.36	0.22	3.75	3.92	2.76	0.01	0.02	0.01
Docosahexaenoic acid	ME431367	0.28	0.11	0.13	4.32	4.29	2.80	0.00	0.01	0.01
Fenpropimorph	ME431327	0.02	0.37	0.00	4.21	4.62	2.67	0.01	0.02	0.00
URSODEOXYCHOLATE	ME431396	0.05	0.12	0.15	4.62	2.87	3.78	0.00	0.04	0.01
4-Methyl-5-thiazoleethanol	ME430971	0.02	NA	0.03	3.79	3.24	2.66	0.23	0.39	0.60
NCGC00169595-03_C20H32O3_[(2R,5R,8a^S)-2^,5,5^,5^,8a^-Pentamethyl-4,4a^,5,5^,6^,7^,8^,8a^-octahydro-3H,4^H-spiro[furan-2,1^-naphthalen]-5-yl]acetic acid	ME431380	NA	0.13	0.04	4.10	3.32	2.36	0.08	0.16	0.08
h_315_oxymetholone_m2	ME431349	0.21	0.16	0.65	4.20	3.24	3.09	0.10	0.08	0.03
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide	ME431571	0.00	0.00	0.00	3.83	2.99	3.14	NA	0.00	NA
(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	ME431589	NA	0.00	0.67	2.00	2.39	2.68	0.10	2.00	0.26
S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30	ME431438	0.22	0.22	0.24	2.13	2.56	2.14	0.70	1.47	1.32
1,5-Naphthalenediamine	ME431014	0.31	0.37	0.30	2.43	2.75	2.27	1.42	1.16	0.97
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match]	ME431469	0.22	0.22	0.18	2.36	2.76	2.10	1.03	1.12	1.08
Dimethyl??sulfoxide	ME430869	0.09	0.20	0.26	2.94	2.82	2.64	0.67	0.45	0.83
Spermine	ME431130	0.08	0.02	0.04	3.11	2.91	2.71	0.48	0.63	0.38
Guanosine	ME431265	NA	0.01	0.01	2.89	2.71	2.94	0.48	1.05	0.85
N-ACETYL-ASPARTIC ACID	ME431059	0.08	0.16	0.17	2.87	2.96	3.27	0.81	0.75	0.71
Inosine	ME431230	0.00	0.01	0.01	3.30	3.43	2.47	0.72	1.15	0.90
3-HYDROXY-2-METHYL-4-PYRONE	ME430925	0.02	0.01	0.01	3.04	3.16	2.90	0.94	0.99	0.91
Isobutyryl-carnitine; LC-tDDA; CE10	ME431168	0.03	0.03	0.02	2.93	3.26	2.52	1.14	0.96	1.11
INDOLE	ME430898	0.21	0.28	0.23	3.05	2.87	2.44	1.33	0.72	0.87
3-Formylindole	ME430978	0.29	0.25	0.29	2.62	3.14	2.62	1.08	0.90	0.80
Glycylleucine	ME431095	0.15	0.31	0.20	2.75	3.40	2.79	0.85	0.68	0.77
Quinoline; LC-tDDA; CE20	ME430935	0.31	0.31	0.31	2.97	3.32	2.66	0.84	0.55	0.67
NICOTINIC ACID	ME430917	0.56	0.38	0.43	2.24	2.21	2.69	1.23	0.82	1.03
Glutamine	ME430988	0.31	0.28	0.41	3.05	2.61	2.78	0.73	1.05	0.61
Nicotinamide	ME430914	0.49	0.42	0.47	2.96	2.94	2.68	0.63	0.80	0.55
DEOXYCARNITINE	ME430983	0.66	0.59	0.57	2.96	2.42	2.48	0.99	0.66	0.64
COUMARIN	ME430987	0.44	0.40	0.47	2.53	2.66	2.53	0.98	0.97	0.98
P-OCTOPAMINE	ME430953	0.53	0.54	0.56	2.61	2.79	2.47	0.80	0.83	0.84
gamma-Dodecalactone	ME431123	0.79	0.62	0.24	3.21	2.46	2.55	0.43	0.24	0.27
delta4-Dafachronic acid	ME431480	0.87	1.11	0.75	3.43	3.00	2.25	0.06	0.00	0.04
N-Oleoylethanolamine	ME431361	0.56	0.64	0.30	3.08	3.17	2.14	0.03	NA	0.03
DEOXYCHOLATE	ME431395	1.99	0.69	0.59	2.96	2.67	2.73	0.06	0.18	0.08
Leucine	ME430943	1.11	1.10	1.16	2.60	2.53	2.60	0.30	0.29	0.29
Linoleyl-carnitine; LC-tDDA; CE20	ME431488	1.41	1.19	1.11	2.82	2.96	2.50	0.00	0.00	0.00
BETAINE	ME430900	0.91	0.79	0.52	2.30	1.78	2.29	0.82	0.14	0.73
Oleyl sarcosine	ME431392	0.84	0.51	1.04	2.68	1.51	2.45	0.64	0.22	0.41
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077]	ME431490	1.10	0.14	0.45	2.27	2.41	2.28	0.37	0.32	0.49
4-Cholesten-3-one	ME431441	0.34	0.25	0.37	2.18	2.39	2.32	0.17	0.07	0.24
Laurocapram	ME431261	0.68	0.50	0.40	2.36	2.20	1.92	0.08	0.13	0.60
Azacyclotridecan-2-one	ME431122	0.39	0.46	0.54	2.45	2.81	2.86	0.29	0.24	0.45
Heptadecanoyl Ethanolamide	ME431342	0.95	0.75	0.15	2.38	2.85	2.78	0.12	0.14	0.76
Maltol	ME430924	0.00	0.49	0.31	1.74	1.93	3.37	0.24	0.23	2.97
Decanoyl-L-carnitine D3	ME431354	0.16	0.17	0.14	2.23	2.17	1.97	4.05	0.58	0.53
PYRIDOXINE	ME431047	0.07	0.04	0.04	2.51	2.80	2.38	2.49	0.69	0.96
ALPHA-D-GLUCOSE 1-PHOSPHATE	ME431215	0.43	0.03	0.31	2.00	1.98	2.04	2.09	1.99	0.55
Adenosine	ME431228	0.00	0.00	0.00	2.44	2.58	2.10	1.60	1.66	1.56
N-Acetylglutamic acid	ME431098	0.02	0.02	0.03	1.72	2.83	2.01	1.73	1.87	1.57
Taurodeoxycholate	ME431540	0.09	0.23	0.12	1.35	2.86	2.15	1.76	1.62	1.76
N-Oleyl-Leucine	ME431459	NA	1.31	2.30	0.86	0.42	4.36	0.14	0.18	0.43
(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431582	0.05	2.05	0.47	0.30	1.60	2.62	NA	NA	0.13
(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431394	1.49	2.68	1.88	0.99	1.70	1.25	1.52	0.11	0.17
Pyridine	ME430871	2.68	2.28	1.79	0.19	1.38	0.29	1.90	0.23	0.17
L-Arginine	ME431057	2.48	0.88	1.61	2.92	2.53	0.62	0.38	0.42	0.06
TRIMETHYLAMINE	ME430862	1.65	1.96	1.56	1.97	1.83	1.73	0.18	0.19	0.15
PIPECOLINIC ACID	ME430937	1.99	1.98	2.00	1.51	1.53	1.45	0.19	0.42	0.86
SARCOSINE	ME430875	1.44	1.61	1.31	1.82	1.25	1.46	0.16	0.39	0.90
Linoleic acid	ME431258	1.72	1.38	1.89	0.99	1.48	0.75	0.33	0.21	0.17
Reserpine	ME431569	2.03	2.02	2.55	1.28	0.73	1.32	0.00	0.00	0.01
Velvione	ME431176	1.65	2.23	2.55	1.07	0.83	0.96	0.08	0.56	0.20
9(10)-EpOME-[d4]	ME431313	0.95	0.49	1.64	1.66	1.89	2.06	0.51	0.15	0.40
gamma-Undecalactone	ME431087	0.85	1.02	1.49	1.19	2.20	1.57	0.90	0.14	0.59
Dodemorph	ME431262	2.01	1.36	1.27	1.46	1.98	2.76	0.02	0.09	0.36
(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	ME431421	1.32	1.61	0.91	1.89	3.28	1.44	0.16	0.72	0.36
LPC 18:1	ME431552	2.09	1.48	1.55	2.35	2.46	2.05	0.00	0.00	0.00
NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid	ME431528	1.26	1.59	1.96	2.42	2.87	1.81	0.00	0.01	0.00
Lauric isopropanolamide	ME431210	0.52	1.22	0.60	0.04	NA	NA	0.32	1.09	0.31
Valerophenone	ME431031	0.19	1.35	0.83	0.32	0.25	0.37	0.39	0.73	1.32
Glutamic acid	ME430993	0.13	1.53	0.14	0.18	0.30	0.23	0.02	0.02	0.02
Dicyclohexylurea	ME431160	0.00	0.01	0.00	0.02	0.05	0.02	0.07	0.03	0.01
Ethylrhoeagenine	ME431460	0.18	0.03	0.11	0.00	NA	0.00	0.05	0.14	0.07
m-Cumenyl methylcarbamate	ME431107	0.18	0.22	0.52	0.42	0.37	0.19	0.00	0.11	0.49
NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562]	ME431331	0.40	0.39	0.37	0.07	0.20	0.04	0.56	0.36	0.66
2,6-di-tert-Butylphenol	ME431139	NA	NA	1.93	1.50	0.46	0.77	1.23	0.27	0.79
5-VALEROLACTONE	ME430883	0.35	0.23	2.13	0.98	0.33	0.08	NA	1.42	0.18
Dehydrophytosphingosine (not validated, isomer of 1679)	ME431345	0.82	0.07	1.37	2.88	2.31	0.98	0.92	0.01	NA
Sphinganine (C17 base)	ME431286	0.53	0.24	0.06	3.65	1.53	1.65	0.71	0.06	NA
(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	ME431585	1.18	0.44	1.18	1.91	0.32	2.06	NA	NA	0.22
(4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431587	0.07	NA	NA	2.14	1.73	3.40	0.26	0.62	NA
THIAMINE	ME431221	0.03	0.01	0.03	2.49	0.74	2.83	0.59	0.10	0.22
Betaine; CE30	ME430901	0.36	0.80	1.08	1.55	1.14	2.47	0.43	0.32	1.03
Pyrimidine	ME430872	0.03	0.27	0.77	2.10	0.62	2.82	0.37	1.23	0.43
Dimethyl sulfoxide	ME430870	0.12	0.33	0.23	2.49	1.33	1.32	0.12	0.75	1.33
13-OxoODE	ME431302	1.32	0.66	0.85	1.93	1.92	1.65	0.77	0.23	1.58
FA 18:3+1O	ME431248	1.23	0.62	0.14	1.68	1.70	1.49	0.43	0.75	1.53
lithocholic acid	ME431377	NA	NA	0.83	1.63	2.05	1.87	0.36	0.02	0.32
N-C18:0 Phytoceramide	ME431562	NA	NA	NA	0.87	2.03	1.25	0.05	0.06	NA
Benzyl-butyl-phthalate	ME431340	0.07	0.19	0.21	2.16	1.65	0.70	0.04	0.05	0.04
Lauryl diethanolamide	ME431285	0.06	0.06	0.12	1.67	1.48	1.00	0.02	0.01	0.01
Erucamide	ME431376	0.02	0.03	0.02	1.67	1.83	1.78	0.00	0.00	0.00
dibutyladipate	ME431211	0.07	0.06	0.06	1.44	1.36	1.59	0.01	0.02	0.01
N-lauroylethanolamine	ME431187	0.03	0.01	0.02	1.56	1.20	1.78	0.04	0.02	0.02
Myristamidopropyl betaine	ME431411	0.70	0.18	0.77	1.60	1.56	1.28	0.04	0.28	0.03
4-Hydroxybenzoylcholine	ME431157	0.40	0.42	0.38	1.63	1.58	1.58	0.35	0.35	0.34
Nicotine	ME431032	0.40	0.23	0.30	1.39	1.44	1.38	0.17	0.15	0.27
Benzoic acid	ME430908	1.20	0.32	0.15	1.04	1.15	1.07	0.19	0.20	0.22
Glutathione oxidized	ME431570	NA	NA	0.12	0.44	0.40	1.50	NA	0.21	0.19
4,6-Di-tert-butyl-m-cresol	ME431151	0.16	0.19	0.18	0.85	0.69	0.44	0.46	0.43	0.41
Disulfiram	ME431304	NA	0.03	0.01	0.59	0.73	0.67	NA	0.03	0.00
4-Nonylphenol	ME431152	0.01	0.12	0.01	0.90	1.25	0.80	0.30	0.28	0.29
Hexylamine	ME430884	0.16	0.09	0.13	0.70	1.40	0.71	0.07	0.25	0.16
alpha-TOCHOPHERYL ACETATE	ME431524	0.03	0.02	0.09	1.15	0.99	0.87	0.15	0.07	0.02
Triphenyl phosphate (TPP)	ME431362	0.11	0.22	0.06	0.95	1.32	1.22	0.07	0.05	0.09
3^-Dephosphocoenzyme A	ME431572	1.06	NA	0.52	1.27	2.04	0.75	1.12	0.78	0.44
Ceratodictyol	ME431371	0.18	0.19	1.48	1.77	1.65	NA	0.70	1.12	0.55
Heneicosanoic acid	ME431360	NA	1.45	NA	4.68	0.15	0.02	0.27	0.32	NA
(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	ME431596	0.63	NA	0.14	4.42	0.49	2.66	0.49	0.58	0.18
IS_TRYPTOPHAN-2,4,5,6,7-D5	ME431143	0.51	0.39	0.51	3.63	0.59	3.44	1.08	0.99	0.87
C17_Sphingosine	ME431278	0.05	0.07	0.05	7.00	0.45	3.63	0.02	0.00	0.04
Daidzin	ME431504	0.00	0.00	0.00	5.88	0.52	5.57	0.00	0.01	0.01
Tripropilamine	ME430974	0.00	0.00	0.00	5.60	0.89	5.46	0.00	0.00	0.00
Enterolactone	ME431257	0.19	0.23	0.28	NA	NA	NA	0.03	8.09	0.09
Tricin	ME431370	0.49	0.36	0.60	0.00	NA	NA	NA	7.12	0.13
DEET	ME431105	0.27	0.05	0.05	0.14	0.21	0.33	0.51	8.32	1.89
Roquefortine A	ME431312	0.06	0.15	0.31	0.40	0.01	0.19	1.25	8.71	0.82
(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431446	0.09	0.09	0.07	0.09	0.04	0.00	8.63	0.94	2.01
Serylleucine	ME431149	0.26	0.08	0.64	0.16	0.56	0.49	7.98	0.93	0.56
2-Piperidone	ME430882	0.38	0.37	0.34	0.02	0.03	0.00	1.55	1.47	7.84
taurohyodeoxycholic acid	ME431520	0.32	0.07	0.31	0.02	0.02	NA	1.49	1.37	7.12
Raloxifene	ME431525	NA	NA	NA	0.11	0.06	0.18	1.91	0.43	6.30
5?-CHOLANIC ACID-3?-OL-6_7-DIONE	ME431470	0.18	0.02	0.07	NA	NA	0.14	3.18	0.43	5.84
(+)-Costunolide	ME431171	0.07	0.07	0.07	0.02	0.01	NA	3.52	1.25	5.91
Taurine; LC-tDDA; CE40	ME430919	0.35	0.89	0.83	0.00	0.00	0.05	0.36	1.42	5.08
6-Methylflavonol	ME431201	0.09	0.38	0.09	NA	NA	0.01	1.23	1.94	5.61
NCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845083]	ME431534	0.04	0.28	0.15	NA	0.00	NA	0.60	0.88	6.02
??-Gentiobiose	ME431399	NA	0.18	NA	NA	0.60	0.22	2.60	0.27	4.79
N-Isovalerylglycine	ME431017	0.40	0.33	0.38	0.27	0.62	0.83	2.03	1.71	4.38
4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol	ME431145	0.56	0.29	0.35	NA	0.06	0.18	1.72	1.19	4.91
Meperidine	ME431196	0.55	0.07	NA	0.06	0.64	NA	1.79	1.27	4.71
Citrinin	ME431239	0.26	0.25	0.03	0.14	0.08	0.22	0.70	7.00	3.19
Resibufogenin	ME431440	0.12	0.24	0.37	NA	0.01	0.01	0.86	5.36	3.98
Morphine_3_Glucuronide	ME431518	0.01	0.24	0.05	0.34	2.65	0.08	0.49	4.13	3.36
Etilefrine	ME431080	0.08	0.97	0.50	NA	0.02	NA	0.01	2.74	5.34
URSOCHOLIC ACID	ME431491	0.21	0.60	0.31	NA	0.01	0.01	0.39	3.80	5.56
2-Acetylpyrazine	ME430915	1.19	1.30	1.22	0.13	0.22	0.03	0.37	3.14	3.44
(E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid	ME431523	0.65	1.53	0.81	0.01	1.11	0.36	0.51	3.16	3.45
Flavone base + 3O, 2MeO, O-guaiacylglycerol	ME431555	0.19	0.21	0.40	NA	NA	NA	0.15	3.77	2.26
2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid	ME431546	0.54	0.36	0.30	NA	NA	NA	0.50	3.54	3.70
Dehydrocorydaline	ME431407	0.39	0.17	0.58	NA	NA	NA	0.86	2.44	3.54
Dioctyl Phthalate	ME431449	1.89	2.69	3.09	0.04	0.05	0.08	1.47	0.36	2.08
FA 18:2+O	ME431293	1.79	3.60	0.70	0.05	0.63	0.10	0.99	0.97	1.21
methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate	ME431471	1.60	3.73	0.32	0.03	0.20	NA	1.38	0.28	1.93
BUTANAL	ME430864	0.48	2.62	1.36	0.42	0.62	1.67	0.59	0.44	0.89
y-Linolenic acid	ME431249	0.46	3.45	1.59	0.11	0.64	0.85	1.06	0.79	1.05
taurodeoxycholic acid	ME431539	0.80	1.58	1.57	0.17	1.00	1.59	0.37	0.22	4.40
2-Aminoacetophenone	ME430954	2.03	0.51	1.79	0.90	0.94	0.82	0.81	0.93	3.24
Xanthine	ME431007	1.20	1.59	1.41	0.85	0.96	1.17	0.40	0.85	3.35
URACIL	ME430891	1.27	1.37	0.65	3.08	0.44	0.75	1.64	0.35	1.65
(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431581	1.49	0.27	0.75	0.86	1.48	0.58	3.25	0.66	1.22
Nordihydroguaiaretic acid	ME431319	1.18	1.11	1.04	0.78	1.10	1.02	2.16	1.75	0.90
STIGMASTA-4,22-DIEN-3-ONE	ME431477	1.36	0.46	0.83	1.11	0.56	0.98	2.48	1.29	0.44
Oleanane -4H, + 2O	ME431506	NA	NA	0.25	1.07	0.94	0.83	1.96	0.69	1.02
(R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431452	0.48	0.37	1.43	0.70	0.18	0.03	2.32	1.11	1.16
Lidocaine-N-Oxide	ME431199	0.99	1.20	0.88	1.32	0.69	2.10	0.34	3.09	0.46
CREATINE	ME430940	0.80	0.74	0.69	1.15	1.38	1.69	0.39	2.11	2.22
Pyroglutamate	ME430929	0.84	0.86	0.75	1.46	1.67	1.56	1.24	1.66	1.91
Mono-iso-butyl phthalate	ME431155	1.17	1.64	0.86	0.90	0.68	1.03	0.54	0.64	0.69
N,N-Dimethylformamide	ME430865	0.86	0.89	0.30	0.83	1.33	1.06	1.01	1.11	1.00
Dibutylphthalate	ME431253	1.24	0.94	0.90	1.15	1.16	1.30	0.77	0.80	0.95
Lauramidopropyl betaine	ME431381	1.02	1.02	0.97	1.20	1.49	1.17	0.49	0.97	0.85
Phthalic acid	ME430996	0.36	1.08	1.31	0.77	0.78	0.98	1.23	1.39	1.04
3?-Hydroxy-7 Ketolithocholic Acid	ME431450	1.26	0.45	0.86	0.54	0.82	0.94	1.36	1.30	1.85
DEP_178.1226_15.3	ME431066	0.95	0.95	1.07	0.47	0.76	1.04	1.45	1.71	1.60
PHENYLETHANOLAMINE	ME430907	1.51	1.46	1.47	2.13	0.06	2.06	1.12	1.09	1.09
2-HYDROXYPYRIDINE	ME430880	1.71	1.88	1.82	1.04	0.54	1.21	0.37	1.99	0.61
Pyridoxamine	ME431045	1.33	1.38	1.93	1.33	1.15	0.92	1.09	1.46	1.22
2-Hydroxyquinoline	ME430979	0.64	1.43	1.02	1.15	1.15	1.08	1.05	2.71	1.29
(R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431419	1.18	0.95	1.03	0.96	0.47	0.43	1.64	3.42	1.85
Isoleucine	ME430942	1.64	1.78	1.81	0.79	0.03	0.77	0.45	2.24	2.48
(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431453	0.97	0.63	0.99	1.94	0.37	0.84	0.53	2.22	2.19
FERULATE	ME431063	0.81	1.18	0.45	0.70	0.20	0.68	0.59	2.13	2.97
2,4,6-Trimethylpyridine	ME430912	2.03	1.82	2.06	0.01	0.02	0.03	3.21	2.31	0.49
Acetaminophen	ME431005	2.17	2.08	2.06	0.01	0.12	0.11	3.95	0.76	0.72
(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431455	2.68	0.59	2.46	0.04	0.04	0.09	2.10	1.34	1.95
Naphthalene	ME430927	2.23	0.94	2.49	0.32	0.10	0.13	1.90	1.61	0.38
Uric acid	ME431044	2.42	2.07	1.64	0.11	0.14	0.05	1.22	1.06	3.25
Diisobutyl phthalate	ME431252	2.02	1.59	1.55	0.19	0.02	0.03	1.40	1.72	2.46
L-beta-Homoleucine	ME430973	1.74	1.71	1.78	0.01	0.03	0.02	1.67	1.63	3.40
2-acetoxy-4-pentadecylbenzoic acid	ME431479	1.90	1.68	1.81	0.08	0.06	0.04	1.59	3.18	1.58
(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	ME431416	1.61	2.04	1.93	0.17	0.14	NA	0.93	2.77	1.06
dimethyl(tetradecyl)amine	ME431181	1.78	1.04	0.58	0.13	0.03	0.08	1.10	1.85	1.45
dioctylamine	ME431182	1.56	1.54	1.42	0.00	NA	NA	1.51	1.44	1.54
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]	ME431307	0.85	1.41	1.16	0.01	0.07	NA	1.95	1.54	1.81
C.I. Basic Red 9	ME431283	1.77	1.88	1.84	0.00	NA	0.00	2.24	1.57	1.68
IS_PHENYLALANINE-2,3,4,5,6-D5	ME431049	2.18	2.13	2.10	0.17	0.01	0.12	1.75	1.78	1.76
2,6-Xylidine	ME430913	1.93	2.01	1.98	0.01	0.01	0.01	2.06	1.94	2.01
Triphenylphosphine oxide	ME431250	1.97	1.98	2.07	0.03	0.03	0.03	1.88	1.88	1.97
Citalopram	ME431359	1.88	1.63	1.36	0.00	0.01	0.01	2.01	2.21	1.89
Crystal violet	ME431413	1.94	1.20	1.12	0.04	0.03	0.11	1.97	2.31	2.12
Zearalenone	ME431347	1.74	1.82	1.65	0.00	0.00	0.01	2.33	2.20	2.23
INDOLEACETALDEHYDE	ME431016	1.88	1.76	1.77	0.04	0.10	0.04	2.20	2.09	2.06
NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	ME431120	1.76	1.66	1.80	0.12	0.14	0.13	2.15	2.14	2.09
BENZALDEHYDE	ME430887	1.80	1.79	1.83	0.30	0.02	0.23	2.10	2.04	1.90
Quinoline; LC-tDDA; CE30	ME430933	1.78	1.81	1.76	0.22	0.14	0.16	2.11	1.76	2.07
Leucyl-leucine; LC-tDDA; CE40	ME431189	1.61	1.51	1.57	0.11	0.25	0.09	2.11	2.62	2.06
2-Naphthylamine	ME430972	1.66	1.48	1.56	0.03	0.00	0.02	2.59	2.35	2.31
METHYL INDOLE-3-ACETATE	ME431092	1.63	1.54	1.48	0.02	0.00	0.02	2.51	2.47	2.34
2-Methylindole	ME430941	1.55	1.62	1.65	0.01	0.01	0.03	2.44	2.35	2.34
Tryptophan betaine	ME431195	1.60	1.62	1.59	0.01	0.00	0.01	2.44	2.50	2.23
Atractylenolide III	ME431194	1.73	1.61	1.53	0.00	0.12	0.02	2.36	2.31	2.28
Deethylatrazine	ME431091	1.64	1.68	1.62	0.05	0.05	0.08	2.30	2.43	2.15
CARNITINE	ME431029	2.25	2.20	2.16	0.98	0.11	0.13	1.32	1.46	1.37
1,6-ANHYDRO-B-GLUCOSE	ME431030	1.81	1.71	1.60	0.65	0.45	0.41	1.23	1.99	1.14
Hexaethylene glycol	ME431263	1.73	1.58	1.67	0.56	0.63	0.51	1.81	1.76	1.69
[6]-Gingerol	ME431300	1.77	1.90	1.89	0.34	0.55	0.29	1.61	1.69	1.53
Leucine_Enkephalin	ME431558	2.05	1.94	1.94	0.35	0.37	0.28	1.77	1.58	1.72
(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431410	0.13	0.67	0.15	NA	NA	NA	2.84	2.04	3.09
3-Ketocholanic Acid	ME431424	0.61	0.57	0.68	0.01	NA	NA	2.98	2.21	2.87
Isophorone	ME430966	0.22	0.61	1.04	0.13	0.33	0.04	2.78	2.26	3.05
Dodecanedioic acid	ME431162	1.00	1.13	1.30	0.03	0.04	0.03	2.94	3.12	2.37
GLYCOCHENODEOXYCHOLATE	ME431481	1.26	1.15	1.21	0.00	0.00	0.00	2.59	3.01	2.78
Aniline	ME430877	1.47	1.28	1.40	0.10	0.12	0.04	2.41	2.59	2.43
Diethyl-phthalate	ME431154	1.24	1.34	1.46	0.02	0.02	0.02	2.57	2.60	2.66
INDOLELACTIC ACID	ME431135	1.28	1.19	1.30	0.08	0.09	0.06	2.82	2.71	2.44
L-Tryptophan	ME431132	1.39	1.29	1.26	0.03	0.00	0.02	2.74	2.69	2.58
Cyclo(Leu-Pro)	ME431144	1.07	1.03	1.11	0.03	0.04	0.03	3.41	2.65	2.62
4-(Dimethylamino)phenylthiocyanate	ME431068	0.78	0.84	0.76	0.28	0.23	0.24	3.33	2.67	2.79
?-Tauromuricholic acid	ME431548	0.91	0.84	0.86	0.07	0.10	0.04	3.69	2.51	2.96
5-HYDROXYINDOLE	ME430939	0.93	0.95	0.83	0.00	0.01	0.01	3.32	2.88	3.07
N6-Me-Adenosine	ME431259	0.74	0.89	0.86	0.06	0.02	0.00	3.52	2.96	2.94
Kynurenine	ME431141	0.78	0.74	0.83	0.01	0.00	0.01	3.19	3.33	3.09
Diaveridine	ME431216	0.72	0.84	0.67	0.23	0.01	0.13	3.24	3.41	2.74
Octaethylene glycol	ME431458	0.71	0.62	0.72	0.15	0.20	0.10	3.28	3.47	2.73
2-Hydroxybenzonitrile	ME430904	0.91	0.97	0.83	0.32	0.26	0.19	2.70	2.69	3.02
5-Aminovaleric acid betaine	ME431020	1.08	1.04	1.03	0.17	0.13	0.12	2.81	2.80	2.80
deoxycholic acid	ME431425	0.87	0.65	0.67	0.05	NA	0.00	3.10	2.98	2.67
Imidocarb	ME431390	1.04	0.87	0.88	0.18	0.17	0.12	2.89	3.16	2.67
INDOLEACETIC ACID	ME431061	0.90	0.90	0.88	0.03	0.05	0.03	3.02	3.07	3.11
Hexanoyl-L-Carnitine	ME431213	1.01	0.97	0.98	0.01	0.15	0.01	3.00	2.97	2.90
(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431417	1.13	0.93	1.00	0.00	0.00	0.00	3.04	3.05	2.85
1-Methylxanthine	ME431042	0.68	0.58	0.98	0.02	NA	0.00	2.81	2.78	3.15
PIPECOLIC ACID	ME430936	0.71	0.64	0.68	0.27	0.37	0.33	2.79	2.97	3.16
(4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431451	1.17	0.28	0.53	0.13	0.08	0.15	1.96	2.60	2.72
(Z)-5,8,11-trihydroxyoctadec-9-enoic acid	ME431388	0.94	1.04	0.82	0.06	0.06	0.24	2.09	1.81	2.57
(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol	ME431487	1.19	0.69	0.70	NA	NA	0.00	2.07	2.41	1.93
Glycohyocholic acid	ME431522	0.87	0.85	0.85	NA	NA	NA	1.85	2.28	2.29
Valine	ME430902	0.38	0.59	0.87	0.27	0.91	1.24	2.16	2.13	2.27
Tryptophan	ME431133	1.54	0.96	0.70	0.17	0.21	0.55	2.69	2.03	2.35
Lysine; LC-tDDA; CE40	ME430991	1.04	0.95	0.95	0.57	0.62	0.62	2.17	2.56	2.39
NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435]	ME431346	0.71	0.67	0.86	0.47	0.61	0.58	2.83	2.17	1.94
SN-GLYCERO-3-PHOSPHOCHOLINE	ME431209	0.92	0.70	0.93	0.72	0.53	0.72	2.53	1.69	1.94
Flufenacet ESA	ME431244	0.30	0.62	1.45	0.03	NA	0.07	2.30	3.67	2.05
(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431447	0.65	0.05	0.06	NA	NA	NA	2.27	3.08	1.77
Trospium	ME431456	0.06	0.01	0.05	NA	NA	NA	1.92	3.51	2.45
Ergothioneine; LC-tDDA; CE30	ME431163	0.37	0.35	1.00	0.66	0.46	NA	2.25	1.16	3.70
9-HODE	ME431301	1.33	1.24	1.01	0.58	0.03	0.32	1.71	1.44	3.51
Pilocarpine	ME431142	0.99	0.98	1.15	0.67	1.21	0.59	1.72	1.44	3.01
8-Hydroxyquinoline	ME430980	1.18	1.06	0.80	0.62	0.75	0.16	3.51	1.13	2.40
Aniline; AIF; CE30; CorrDec	ME430878	0.46	1.63	1.73	0.25	0.56	0.30	2.96	0.83	3.08
Lysine	ME430992	1.05	0.44	0.28	0.05	0.18	0.08	5.29	1.24	3.16
tauroursodeoxycholic acid	ME431532	0.41	0.20	0.28	0.03	0.09	0.17	6.19	0.82	3.78
P-ANISALDEHYDE	ME430958	0.07	0.12	0.06	0.25	0.11	0.36	5.51	1.37	4.07
Thionin	ME430957	0.17	0.11	0.11	0.07	0.11	0.11	5.78	0.99	4.49
Dehydrosalsolidine	ME431137	0.05	0.26	0.21	0.04	0.81	2.54	4.16	1.97	0.60
Dropropizine	ME431174	0.40	0.12	0.51	0.44	1.61	1.47	4.84	1.52	0.52
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based on: CCMSLIB00000846288]	ME431271	0.15	0.78	1.14	0.06	0.02	0.34	4.90	2.11	1.32
2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid	ME431538	0.40	0.45	0.23	NA	NA	NA	4.26	1.67	1.75
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide	ME431431	0.39	0.31	0.06	NA	NA	NA	4.47	1.76	1.94
Estrone	ME431232	0.21	0.30	0.12	0.02	0.66	0.60	5.86	2.98	1.19
Ibuprofen	ME431138	0.37	0.11	0.10	0.24	0.06	0.24	6.78	2.02	1.61
7-Diethylamino-4-methylcoumarin	ME431167	0.89	0.45	1.25	NA	NA	NA	1.94	4.04	0.05
Trigonelline	ME430961	0.77	0.83	0.70	0.87	0.74	0.79	1.37	4.91	0.96
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL	ME431475	0.19	0.25	0.16	0.06	0.03	0.03	2.88	7.21	1.00
Thymidine; LC-tDDA; CE30	ME431184	0.08	0.09	0.04	0.75	1.09	0.91	3.00	5.23	0.75
Chrysoeriol	ME431318	0.14	0.13	0.68	NA	0.38	NA	2.75	5.75	0.01
2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid	ME431597	NA	NA	0.11	0.18	0.37	0.48	2.86	5.09	0.36
LACTULOSE	ME431400	NA	NA	NA	0.04	0.33	0.10	2.28	5.46	0.60
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide	ME431128	0.02	0.01	0.01	0.03	0.04	0.20	3.36	5.25	2.41
NALOXONE	ME431364	0.01	0.02	0.09	0.07	0.05	0.14	3.99	5.90	1.68
Xanthosine	ME431270	0.03	0.02	0.05	0.10	0.21	0.15	4.19	5.64	1.57
Hetisine	ME431422	0.33	0.14	0.03	NA	NA	0.03	2.01	5.34	1.95
FERULIC ACID	ME431109	0.39	0.66	0.56	0.01	0.19	0.02	2.66	5.76	1.54
Histidine	ME431012	0.81	0.28	0.75	0.24	0.06	0.18	2.77	4.90	1.71
Benzoylecgonine	ME431288	0.17	0.13	0.19	NA	0.82	0.80	3.72	0.72	4.04
N-Acetylmuramic Acid	ME431296	0.21	0.19	0.12	NA	1.02	0.69	3.27	1.57	3.68
Exemestane	ME431353	NA	0.08	0.04	0.02	0.40	0.27	4.14	1.80	4.20
Formononetin	ME431225	0.21	0.24	0.28	0.06	0.02	0.01	4.34	2.36	4.48
Flumequine	ME431218	0.18	0.06	0.10	0.29	0.30	NA	2.64	2.20	5.17
Azelaic acid	ME431094	0.00	0.33	NA	0.29	0.17	0.13	2.61	2.94	4.21
N-(2-Phenylethyl)acetamide	ME431036	0.12	0.19	0.15	0.21	0.35	0.06	3.53	2.71	4.49
Leucyl-Alanine; LC-tDDA; CE40	ME431129	0.09	0.24	0.13	0.92	0.14	0.25	2.49	5.09	2.55
4-OHE2-1-N7Gua	ME431503	0.07	0.02	0.35	0.02	NA	0.17	2.31	4.70	3.09
Taurine; LC-tDDA; CE10	ME430920	0.14	0.55	0.51	0.10	0.10	0.08	1.85	4.91	3.60
Trilostane	ME431365	0.02	0.01	0.04	0.01	0.04	0.01	3.00	4.91	3.91
2-Oxindole; LC-tDDA; CE20	ME430945	0.01	0.10	0.01	0.00	0.00	0.00	2.71	4.71	4.46
4-AMINOBUTANOIC ACID	ME430885	0.02	0.11	0.10	0.10	0.05	0.08	3.00	4.30	4.24
2-Aminobenzoic acid	ME430962	0.47	0.18	0.30	0.45	0.25	0.42	1.36	4.15	3.98
isochromophilone VI	ME431499	0.10	0.01	0.05	0.09	0.13	0.42	1.74	4.47	4.89
Pterosin A	ME431197	0.08	0.04	0.15	NA	0.03	0.00	2.06	4.14	4.39
GLYCINE	ME430866	0.41	0.28	0.23	0.07	0.95	0.29	2.99	3.60	3.04
L-Phenylalanine	ME431041	0.15	0.13	0.11	0.30	0.35	0.28	3.06	4.05	3.57
Threonine	ME430905	0.06	0.10	0.01	0.70	0.51	0.58	3.07	3.74	3.19
N8-Acetylspermidine	ME431093	0.52	0.37	0.30	0.39	0.23	0.22	2.44	4.12	3.37
CINNAMIC ACID	ME430997	0.24	0.36	0.31	0.37	0.22	0.08	2.90	4.15	3.09
Nonaethylene glycol	ME431502	0.51	0.48	0.53	0.10	0.15	0.11	3.16	4.04	2.92
9-HOTrE	ME431294	0.08	0.58	0.53	NA	NA	0.04	2.69	3.45	2.33
Guanine	ME431003	0.06	0.60	0.59	0.15	0.16	0.22	2.96	3.61	2.74
(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid	ME431564	0.03	0.02	0.02	NA	NA	NA	2.79	2.56	2.58
OCTANOYLCARNITINE	ME431284	0.01	0.01	0.01	NA	NA	NA	3.10	2.99	2.88
DECANOYLCARNITINE	ME431344	0.01	0.01	0.01	NA	NA	NA	3.08	3.14	2.75
2-Aminocaprylic acid; LC-tDDA; CE20	ME431019	0.03	0.03	0.02	NA	NA	NA	3.21	3.07	2.64
Daidzein	ME431206	0.00	0.01	0.00	0.00	NA	NA	3.23	3.04	2.71
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol	ME431350	0.09	0.08	0.09	NA	NA	NA	2.84	3.10	2.79
Naltrexone	ME431378	0.01	0.01	0.01	NA	0.00	0.00	2.93	3.18	2.87
Corticosterone	ME431384	0.08	0.06	0.07	NA	NA	NA	2.90	3.26	2.63
THE	ME431406	0.09	0.08	0.08	NA	NA	NA	3.02	3.10	2.63
o-Hydroxyhippuric acid	ME431113	0.21	0.16	0.18	NA	NA	NA	2.83	2.91	2.71
(R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431476	0.18	0.01	0.02	NA	NA	NA	2.87	2.79	3.00
TRIMETHYLAMINE N-OXIDE	ME430867	0.10	0.12	0.09	NA	NA	NA	2.97	2.82	2.91
Glycitein	ME431267	0.01	0.01	0.00	NA	NA	0.00	3.53	3.63	2.81
GLYCOCHENODEOXYCHOLIC ACID	ME431510	0.14	0.13	0.13	NA	NA	0.00	3.09	3.43	3.08
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-	ME431379	0.00	0.00	0.00	NA	NA	0.00	3.27	3.39	3.33
oroxindin	ME431517	0.00	0.00	0.00	NA	NA	0.00	3.34	3.51	3.15
Urolithin A	ME431161	0.01	0.00	0.01	0.00	NA	NA	3.36	3.50	3.13
Bufalin	ME431498	0.02	0.02	0.02	NA	0.00	NA	3.50	3.40	3.04
Nadolol	ME431334	0.00	0.00	0.00	NA	0.00	NA	3.53	3.37	3.09
N-acetyl putrescine	ME430938	0.00	NA	0.05	NA	0.01	0.03	3.69	2.92	3.26
(6R)-2-(hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate	ME431537	0.09	0.18	0.22	NA	0.01	NA	3.22	2.89	3.34
Glycocholic Acid	ME431521	0.14	0.15	0.15	NA	0.01	0.00	3.36	3.09	3.10
Genistein	ME431235	0.01	0.01	0.01	0.00	NA	NA	2.40	3.89	3.66
(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	ME431402	0.16	0.12	0.11	NA	0.00	NA	3.17	3.78	2.65
hyocholic acid	ME431418	0.08	0.02	0.05	NA	0.00	NA	2.66	4.25	2.93
Liquiritigenin	ME431207	0.00	0.00	0.01	NA	NA	NA	2.51	3.61	2.87
Norethindrone	ME431306	0.03	0.05	0.06	0.15	0.00	0.03	3.53	3.45	4.64
2,8-Quinolinediol; AIF; CE10; CorrDec	ME431024	0.04	0.03	0.02	0.03	0.08	0.02	3.65	3.86	4.26
CYTOSINE	ME430890	0.04	0.01	0.01	0.11	0.02	0.01	3.71	3.58	4.45
4-Hexyloxyaniline	ME431108	0.05	0.03	0.04	0.01	0.05	0.01	3.80	3.61	4.30
Pterosin G	ME431172	0.03	0.02	0.05	0.01	0.00	0.01	3.80	3.69	4.39
Magnolol	ME431223	0.24	0.01	0.02	0.07	0.07	0.41	3.28	3.73	4.10
2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid	ME431529	0.27	0.16	0.26	0.05	0.01	0.02	3.31	3.56	4.26
HYDROXYPHENYLLACTIC ACID	ME431081	0.10	0.03	0.17	0.03	0.24	0.25	3.44	3.36	4.33
N7-Et-G	ME431073	0.23	0.20	0.13	0.03	0.03	0.07	3.59	4.67	3.04
O6-MeG	ME431040	0.01	0.01	0.01	0.21	0.24	0.17	3.48	4.61	3.25
OCP_295.0845_17.0	ME431298	0.02	0.02	0.02	0.00	0.01	0.00	3.86	4.62	3.43
Phenacetin	ME431074	0.03	0.05	0.05	0.03	0.03	0.09	3.65	4.55	3.46
4-GUANIDINOBUTANOATE	ME430982	0.00	0.00	0.00	0.18	0.17	0.19	4.19	3.30	3.96
Coniferaldehyde	ME431069	0.10	0.04	0.02	0.12	0.07	0.05	4.15	3.55	3.83
Glycocyamine	ME430897	0.01	0.01	0.05	0.04	0.04	0.05	4.27	3.60	3.91
Valeryl-carnitine; AIF; CE10; CorrDec	ME431191	0.14	0.14	0.13	0.04	0.06	0.04	4.49	3.30	3.66
Xanthurenic acid	ME431134	0.01	0.01	0.01	0.01	0.01	0.01	4.61	3.45	3.89
6-beta-Hydroxycortisol	ME431429	0.04	0.04	0.03	0.00	0.00	0.01	4.07	4.42	3.39
7-Hydroxymitragynine	ME431484	0.00	0.01	0.20	0.05	0.01	0.03	4.20	4.15	3.31
Galaxolidone	ME431241	0.02	0.07	0.05	0.01	0.04	0.02	4.27	4.27	3.24
2-Naphthalenol	ME430975	0.02	0.04	0.02	0.02	0.02	0.02	4.67	3.70	3.45
N2,N2-Dimethylguanosine	ME431338	0.01	0.01	0.01	0.04	0.10	0.02	4.52	4.05	3.24
Butyryl-carnitine; AIF; CE10; CorrDec	ME431169	0.20	0.18	0.19	0.03	0.00	0.03	4.41	3.73	3.22
NCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl-	ME431515	0.09	0.03	0.06	0.10	0.00	0.08	4.39	3.84	3.40
4-Pyridoxic acid	ME431082	0.09	0.05	0.08	0.15	0.08	0.07	4.18	3.86	3.43
Hypoxanthine	ME430956	0.11	0.16	0.06	0.03	0.17	0.01	4.22	3.81	3.37
5-OHMe-Ur	ME431310	0.05	0.03	0.01	0.05	0.07	0.01	3.99	3.80	3.99
3-METHYLHISTAMINE	ME430922	0.06	0.09	0.00	0.00	0.00	0.00	4.07	3.75	3.95
ISOVALERYLGLYCINE	ME431018	0.01	0.00	0.02	0.01	0.04	0.03	4.09	3.79	4.00
Phenylacetylglutamine	ME431222	0.03	0.03	0.03	0.00	0.00	0.00	4.08	3.85	3.98
N2_N2-Dimethylguanosine	ME431337	0.02	0.02	0.01	0.10	0.04	0.02	3.86	3.90	4.03
ortho-Chlorophenylpiperazine	ME431117	0.05	0.03	0.08	0.00	0.00	0.01	3.89	3.90	4.03
4-Acetamidobutyric acid	ME430981	0.09	0.09	0.08	0.11	0.00	0.05	3.85	3.81	3.90
Glutaryl-carnitine; AIF; CE30; CorrDec	ME431247	0.05	0.06	0.06	0.02	0.02	0.00	3.97	3.95	3.87
UROCANATE	ME430965	0.08	0.09	0.10	0.05	0.03	0.02	3.92	3.90	3.78
N-Acetylcytidine	ME431273	0.02	0.02	0.02	0.01	0.01	0.02	3.62	4.13	4.15
N-Acetyl-cysteine; LC-tDDA; CE20	ME431034	0.00	0.02	0.01	0.01	0.01	0.01	3.71	4.19	4.03
GAMMA-CAPROLACTONE	ME430893	0.03	0.07	0.04	0.01	0.01	0.02	3.72	4.07	4.03
PharmaGSID_48507	ME431426	0.04	0.04	0.04	0.01	0.00	0.01	3.73	4.07	4.05
Kynurenic acid	ME431097	0.01	0.01	0.01	0.00	0.00	0.00	4.10	4.05	3.81
L-Glutamine	ME430989	0.01	0.01	0.02	0.01	0.01	0.02	4.05	4.07	3.78
10-HYDROXYDECANOATE	ME431010	0.06	0.03	0.02	0.01	0.01	0.00	3.99	4.08	3.79
Anabasamine	ME431204	0.01	0.01	0.01	0.01	0.00	0.01	4.01	4.09	3.84
2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec	ME430949	0.01	0.01	0.01	0.01	0.00	0.00	4.00	4.11	3.84
ASP-PHE	ME431256	0.02	0.02	0.02	0.01	0.01	0.00	3.99	4.11	3.83
Coumaric acid (isomer of 189, 194)	ME430986	0.03	0.02	0.03	0.01	0.00	0.01	3.94	4.02	3.93
Ethylparaben	ME431037	0.00	0.02	0.03	0.01	0.05	0.00	3.95	4.03	3.90
Equol	ME431185	0.00	0.00	0.00	0.00	0.01	0.00	3.96	4.07	3.95
Paeonol	ME431043	0.02	0.01	0.02	0.00	0.00	0.00	3.94	4.08	3.93
PHENYLALANINE	ME431035	0.01	0.01	0.00	0.00	0.00	0.00	4.02	4.08	3.88
1H-indole-3-carboxylic acid	ME431026	0.02	0.02	0.02	0.00	0.00	0.00	3.98	4.06	3.90
3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec	ME431046	0.00	0.01	0.01	0.00	0.00	0.00	3.98	4.09	3.91
NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid	ME431428	0.02	0.02	0.04	0.00	0.00	0.00	3.83	4.11	3.97
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	ME431096	0.06	0.04	0.05	0.00	0.01	0.00	3.87	4.05	3.91
PYROGLUTAMIC ACID	ME430931	0.01	0.01	0.01	0.01	0.00	0.00	3.94	4.04	3.99
3-Methylhistidine	ME431048	0.02	0.03	0.03	0.00	0.00	0.00	3.87	4.05	3.99
N,N-Dimethylguanosine; LC-tDDA; CE40	ME431339	0.02	0.02	0.02	0.01	0.02	0.01	3.90	4.03	3.97
4-Methoxyaniline	ME430918	0.04	0.03	0.12	0.04	0.06	0.02	3.76	4.16	3.73
TREHALOSE	ME431404	0.10	0.03	0.10	0.02	0.01	0.04	3.75	4.19	3.69
N6,N6-dimethyllysine	ME431058	0.07	0.05	0.05	0.00	0.00	0.01	3.77	4.25	3.78
N6-Succinyladenosine; AIF; CE30; MS2Dec	ME431435	0.01	0.01	0.01	0.05	0.00	0.06	3.84	4.22	3.79
Trachelanthine	ME431320	0.01	0.01	0.01	0.00	0.00	0.00	3.92	4.21	3.84
NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]	ME431405	0.00	0.00	0.00	0.02	0.02	0.01	3.83	4.23	3.89
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid	ME431496	0.00	0.00	0.00	0.00	0.00	0.00	3.86	4.19	3.94
Heliotrine N-oxide	ME431369	0.02	0.02	0.02	0.00	0.00	0.00	3.87	4.18	3.90
1-METHYLNICOTINAMIDE	ME430959	0.01	0.01	0.01	0.01	0.00	0.00	3.68	4.29	3.94
Intermedine N-oxide	ME431343	0.00	0.00	0.00	0.00	0.00	0.00	3.78	4.31	3.90
N-Acetyl-leucine; LC-tDDA; CE20	ME431056	0.05	0.05	0.03	0.09	0.07	0.05	4.03	4.18	3.42
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid	ME431102	0.01	0.04	0.07	0.04	0.10	0.07	4.01	4.09	3.54
Caffeoylcholine	ME431224	0.00	0.00	0.00	0.11	0.12	0.09	4.02	4.06	3.59
Methionine	ME430999	0.13	0.02	0.07	0.02	0.03	0.01	3.89	4.20	3.58
Adipoyl-carnitine; LC-tDDA; CE20	ME431290	0.01	0.01	0.01	0.00	0.00	0.00	3.86	4.37	3.73
Dothiepin	ME431303	0.00	0.00	0.00	0.00	0.00	0.00	3.92	4.36	3.71
Lycopsamine	ME431315	0.00	0.00	0.00	0.00	0.00	0.00	3.90	4.39	3.70
Quinaldic acid	ME431052	0.02	0.02	0.03	0.01	0.00	0.01	4.00	4.19	3.71
Divarinol	ME431001	0.01	0.01	0.01	0.00	0.00	0.00	3.98	4.27	3.72
N6-Threonylcarbamoyladenosine	ME431478	0.02	0.02	0.02	0.03	0.00	0.02	3.95	4.25	3.70
Cysteine	ME430911	0.01	0.01	0.01	0.00	0.02	0.03	4.09	4.22	3.60
N1-Methylguanosine; LC-tDDA; CE40	ME431311	0.01	0.00	0.00	0.03	0.03	0.02	4.04	4.29	3.58
Picolinic acid	ME430916	0.02	0.02	0.08	0.01	0.09	0.01	4.22	3.94	3.56
4-HYDROXYPHENYL ACETIC ACID	ME431008	0.03	0.02	0.03	0.01	0.00	0.01	4.36	3.95	3.59
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid	ME431159	0.00	0.01	0.01	0.00	0.00	0.00	4.40	3.96	3.60
7-Methylguanine; LC-tDDA; CE20	ME431039	0.02	0.00	0.01	0.01	0.01	0.01	4.39	3.92	3.62
4-Methylcoumarin	ME431021	0.05	0.06	0.10	0.03	0.02	0.04	3.91	4.09	3.66
Methylimidazoleacetic acid; LC-tDDA; CE30	ME430969	0.06	0.05	0.08	0.01	0.00	0.05	3.94	4.08	3.72
Catechol	ME430888	0.11	0.03	0.02	0.00	0.05	0.01	4.11	3.97	3.68
Leucyl-leucine; LC-tDDA; CE30	ME431190	0.01	0.01	0.05	0.07	0.05	0.03	4.07	4.00	3.71
2-Aminoethanethiol	ME430868	0.06	0.06	0.03	0.03	0.02	0.01	4.03	4.03	3.71
trans-Ferulic acid; [M+H-H2O]+	ME431062	0.06	0.06	0.05	0.03	0.02	0.04	4.01	4.01	3.71
Xanthoxylin	ME431118	0.01	0.00	0.00	0.00	0.01	0.00	4.16	4.09	3.71
1-(4-Methoxyphenyl)-1-pentene-3-one	ME431100	0.02	0.01	0.02	0.01	0.00	0.00	4.17	4.09	3.67
delta-Aminolevulinic acid	ME430932	0.01	0.01	0.01	0.00	0.00	0.00	4.16	4.12	3.68
4-Aminohippuric acid; AIF; CE0; MS2Dec	ME431110	0.01	0.01	0.01	0.00	0.00	0.00	4.08	4.18	3.70
N-METHYLNICOTINAMIDE	ME430950	0.01	0.01	0.01	0.00	0.01	0.00	4.12	4.15	3.67
Baicalin	ME431508	0.00	0.00	0.00	0.00	0.00	0.00	4.29	4.05	3.66
4-Hydroxyquinoline	ME430970	0.01	0.01	0.01	0.00	0.00	0.00	4.23	4.02	3.71
NICOTINURIC ACID	ME431076	0.02	0.02	0.01	0.00	0.00	0.00	4.22	4.05	3.67
2-Benzoxazolinone	ME430951	0.01	0.01	0.01	0.01	0.00	0.02	4.25	3.96	3.73
4-(2,5-Diethoxy-4-nitrophenyl)morpholine	ME431305	0.00	0.00	0.00	0.00	0.00	0.00	4.24	3.96	3.80
4-Hydroxyhippuric acid	ME431114	0.00	0.01	0.01	0.00	0.00	0.00	4.20	4.01	3.78
2-PHENYLACETAMIDE	ME430955	0.06	0.08	0.07	0.02	0.01	0.02	4.18	3.83	3.71
Tyramine	ME430910	0.03	0.02	0.05	0.00	0.01	0.01	4.17	3.86	3.80
4-Hydroxy-6-methyl-2-pyrone	ME430923	0.01	0.00	0.01	0.03	0.01	0.07	4.07	3.93	3.83
NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine	ME431297	0.02	0.00	0.01	0.03	0.08	0.06	4.12	3.87	3.81
5-OXO-D-PROLINE	ME430930	0.06	0.05	0.05	0.00	0.00	0.00	4.08	3.96	3.79
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE	ME430967	0.01	0.01	0.02	0.00	0.02	0.00	4.06	3.96	3.89
Albuterol	ME431180	0.00	0.00	0.00	0.00	0.01	0.00	4.10	4.00	3.89
CARVONE	ME430998	0.00	0.02	0.02	0.02	0.00	0.01	4.16	3.95	3.78
HIPPURATE	ME431071	0.03	0.03	0.03	0.01	0.01	0.01	4.11	3.94	3.84
ANTHRANILATE	ME430903	0.01	0.01	0.01	0.00	0.00	0.00	4.15	3.98	3.83
Gentisyl alcohol	ME430968	0.01	0.00	0.01	0.00	0.01	0.00	4.11	4.01	3.84
5-Hydroxyindoleacetic acid	ME431103	0.02	0.01	0.01	0.19	0.24	0.19	3.83	3.80	3.71
5-Hydroxyindole-3-acetic acid	ME431101	0.03	0.02	0.02	0.19	0.04	0.19	3.89	3.80	3.81
6-Quinolinol	ME430976	0.03	0.03	0.03	0.19	0.05	0.17	3.97	3.81	3.71
CREATININE	ME430892	0.08	0.18	0.24	0.00	0.00	0.00	3.80	3.93	3.75
Decaethylene glycol	ME431531	0.25	0.23	0.20	0.04	0.03	0.03	3.80	3.83	3.58
(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one	ME431279	0.15	0.14	0.15	0.00	0.00	0.00	4.09	3.72	3.75
Nudifloramide; LC-tDDA; CE20	ME431009	0.18	0.17	0.18	0.02	0.02	0.02	3.97	3.78	3.67
Tyrosine	ME431079	0.19	0.19	0.17	0.06	0.01	0.04	3.98	3.64	3.70
HEXANOYLGLYCINE	ME431055	0.06	0.16	0.06	0.02	0.09	0.00	4.08	3.87	3.56
Quinolone	ME430977	0.12	0.14	0.11	0.07	0.07	0.08	3.91	3.91	3.57
2-Pyrrolidinone; AIF; CE10; CorrDec	ME430873	0.16	0.19	0.20	0.12	0.09	0.17	3.57	3.63	3.85
2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec	ME430948	0.12	0.12	0.17	0.09	0.10	0.08	3.61	3.72	3.92
Hippuric acid	ME431070	0.19	0.18	0.21	0.11	0.03	0.03	3.59	3.62	3.97
(2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid	ME431560	0.01	0.00	0.01	NA	0.00	0.00	3.79	3.57	3.62
Dibucaine	ME431382	0.01	0.00	0.00	NA	0.00	0.00	3.64	3.85	3.47
NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074]	ME431432	0.06	0.04	0.03	0.00	NA	0.00	3.52	3.88	3.44
Buspirone	ME431443	0.02	0.01	0.02	0.00	NA	0.00	3.59	3.65	3.70
Ecgonine-methyl-ester (EME)	ME431124	0.01	0.01	0.01	0.00	NA	0.00	3.65	3.66	3.66
ANDROSTERONE	ME431292	0.03	0.08	0.04	0.00	0.00	NA	3.43	3.71	3.71
Adipoyl-carnitine; LC-tDDA; CE40	ME431291	0.03	0.03	0.03	0.00	NA	0.00	3.50	3.75	3.66
Alliin; LC-tDDA; CE20	ME431065	0.01	0.01	0.01	NA	0.00	0.00	3.50	3.80	3.66
L-Glutamic acid	ME430994	0.01	0.03	0.02	0.15	0.06	0.25	3.81	4.15	3.49
N-Acetyl-cysteine; LC-tDDA; CE10	ME431033	0.02	0.02	0.03	0.00	0.00	0.01	3.60	4.46	3.83
PYRIDOXAL	ME431000	0.03	0.05	0.02	0.05	0.11	0.04	3.58	4.27	3.83
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-	ME431474	0.12	0.19	0.15	0.04	0.04	0.04	3.59	4.10	3.71
Thiabendazole	ME431125	0.10	0.10	0.10	0.02	0.03	0.02	3.69	4.12	3.83
4-Methylpyrimidine	ME430879	0.10	0.22	0.27	0.05	0.02	0.00	3.55	3.98	3.62
L-Histidine	ME431013	0.18	0.17	0.17	0.07	0.08	0.08	3.60	3.90	3.71
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid	ME431233	0.03	0.03	0.03	0.19	0.19	0.15	3.46	4.07	3.83
N-(CINNAMOYL)GLYCINE	ME431136	0.07	0.05	0.08	0.11	0.10	0.21	3.63	3.91	3.75
Proline	ME430895	0.06	0.02	0.11	0.08	0.07	0.07	3.76	3.97	3.85
Vasicinone	ME431127	0.04	0.04	0.06	0.13	0.12	0.10	3.66	4.00	3.85
N6-Succinyladenosine; AIF; CE0; MS2Dec	ME431436	0.08	0.04	0.02	0.15	0.67	0.12	4.01	3.60	3.33
N-Acetyl-tyrosine; LC-tDDA; CE20	ME431156	0.04	0.05	0.01	0.46	0.05	0.41	3.65	3.86	3.45
2-Methylpyrrolidine	ME430874	0.10	0.08	0.05	0.30	0.28	0.30	3.79	3.75	3.30
Adenine	ME430952	0.08	0.10	0.12	0.28	0.28	0.24	3.81	3.76	3.31
D-(+)-Glucosamine	ME431072	0.03	0.05	0.10	0.35	0.38	0.45	3.47	3.74	3.27
N-Acetylphenylalanine	ME431140	0.08	0.07	0.08	0.31	0.39	0.24	3.49	3.83	3.50
2,8-Quinolinediol	ME431025	0.33	0.11	0.36	0.06	0.03	0.07	3.69	3.91	3.35
CHOLATE	ME431420	0.01	0.02	0.02	NA	0.00	0.00	3.90	3.83	3.23
Glutaryl-carnitine; AIF; CE10; MS2Dec	ME431246	0.00	0.02	0.02	0.01	0.01	NA	3.89	3.82	3.22
4-Androstene-3,17-dione	ME431280	0.03	0.03	0.04	0.00	0.00	NA	3.69	3.99	3.21
Estriol	ME431238	0.03	0.06	0.07	NA	0.01	0.00	3.75	3.86	3.22
Indole-3-acetyl-L-alanine	ME431192	0.02	0.01	0.01	0.00	0.00	NA	3.91	3.64	3.40
(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME431472	0.03	0.13	0.09	NA	0.02	0.01	3.88	3.54	3.26
Stercobilin	ME431566	0.10	0.11	0.09	0.00	0.00	NA	3.82	3.65	3.23
Octenoyl-carnitine; LC-tDDA; CE10	ME431276	0.66	0.57	0.51	0.00	0.00	0.00	4.47	2.79	2.99
Cholic acid	ME431393	0.05	0.12	0.01	NA	NA	0.02	4.05	3.02	2.73
N-Acetylcarnosine	ME431231	0.01	0.03	0.02	NA	0.00	NA	3.87	3.07	2.99
N6-Isopentenyladenosine	ME431375	NA	0.00	0.00	0.03	0.01	0.02	4.43	2.77	3.72
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid	ME431295	0.04	0.22	0.30	0.00	0.04	NA	4.52	2.64	3.07
dG-C8-4-CA	ME431457	0.01	0.00	0.01	0.01	NA	0.00	4.68	3.09	3.21
5-AMINOLEVULINIC ACID	ME431011	0.03	0.49	0.68	0.15	0.24	0.08	4.07	3.41	2.73
INDOLE-3-ETHANOL	ME431028	0.52	0.26	0.41	0.04	0.36	0.32	3.52	3.00	3.23
5-hydroxyculmorin	ME431175	0.37	0.33	0.39	0.02	0.01	0.01	3.75	3.66	3.31
Cortisone	ME431401	0.51	0.51	0.52	0.00	0.00	0.00	3.59	3.62	3.25
1,7-Dimethyluric acid	ME431116	0.47	0.51	0.49	0.03	0.00	0.00	3.45	3.48	3.55
2-Oxindole; LC-tDDA; CE40	ME430947	0.47	0.45	0.44	0.00	0.01	0.01	3.74	3.35	3.53
2-QUINOLINECARBOXYLIC ACID	ME431053	0.33	0.28	0.33	0.13	0.21	0.09	4.01	3.35	3.19
Bis[2-(2-butoxyethoxy)ethyl] hexandioate	ME431501	0.58	0.59	0.81	0.00	0.00	0.05	3.79	3.21	2.97
Troxipide	ME431299	0.48	0.50	0.51	0.10	0.02	0.13	3.79	3.36	3.10
Methylthioadenosine	ME431309	0.01	0.03	0.01	0.87	0.03	0.70	3.74	3.13	3.49
Tryptamine	ME431022	0.16	0.21	0.16	0.47	0.05	0.30	3.71	3.29	3.52
(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	ME431454	0.10	0.08	0.05	0.26	0.24	0.17	3.54	3.31	3.70
Morphine	ME431275	0.10	0.07	0.12	0.15	0.20	0.18	3.43	3.03	3.61
Dihydrobiopterin	ME431179	0.00	0.01	0.01	0.35	0.43	0.30	4.39	3.24	3.25
Threonylleucine (isomer of 809, 926)	ME431170	0.04	0.02	0.11	0.38	0.50	0.56	4.33	3.23	2.79
Biotin	ME431188	0.08	0.12	0.09	0.44	0.71	0.57	3.63	3.31	3.03
2-Deoxyadenosine; LC-tDDA; CE10	ME431200	0.00	0.05	0.16	0.32	0.57	0.46	3.86	3.38	3.10
Indoline	ME430906	0.13	0.21	0.16	0.44	0.47	0.36	3.82	3.30	3.09
gamma-Glutamylleucine	ME431217	0.07	0.02	0.01	0.62	0.68	0.55	3.37	3.43	3.25
N-Acetyl-tryptophan; LC-tDDA; CE40	ME431193	0.08	0.07	0.05	0.68	0.80	0.75	3.38	3.22	2.96
2-Oxindole; LC-tDDA; CE10	ME430946	0.00	0.00	0.00	0.00	0.01	0.01	6.00	3.23	2.74
Pterosin B	ME431150	0.05	0.05	0.02	0.02	NA	0.01	5.07	3.12	2.62
Folic acid	ME431507	0.02	0.26	NA	0.02	0.21	0.00	4.33	4.64	1.41
Taurocholate	ME431547	0.04	0.10	0.03	0.27	0.13	0.11	5.06	3.98	2.04
taurocholic acid	ME431519	0.22	0.35	0.17	0.13	0.08	0.04	4.17	3.79	2.03
17beta-Trenbolone	ME431237	0.07	0.09	0.13	0.16	0.04	0.06	4.76	4.04	2.62
2-Hydroxychalcone	ME431158	0.13	0.14	0.05	0.08	0.23	0.14	4.33	4.42	2.31
5-Methylcytosine	ME430921	0.05	0.21	0.15	0.16	0.02	0.07	4.05	4.19	2.84
Thymol	ME431002	0.11	0.11	0.12	0.04	0.03	0.01	4.31	4.34	2.74
DodeDecanoyl-L-carnitine D3	ME431385	0.55	0.44	0.35	0.01	0.14	3.15	2.60	2.41	2.09
THYMINE	ME430926	0.17	0.06	0.07	2.05	0.89	1.73	2.61	3.71	0.64
Walleminone	ME431173	0.53	0.63	0.08	0.51	0.79	1.38	2.57	2.76	0.80
RIBOFLAVIN	ME431427	0.62	0.64	0.60	1.15	1.28	1.01	2.46	2.20	2.04
Indole-3-carbinol	ME430934	0.39	0.46	0.37	1.10	1.40	0.29	2.24	2.58	2.53
Loliolide	ME431119	0.31	0.26	0.36	1.45	1.38	1.01	2.18	2.40	2.55
N-Acetyl-Asp-Glu	ME431328	0.03	0.00	0.00	2.01	2.47	1.11	2.35	1.64	2.33
6-methoxyquinoline	ME431015	0.09	0.09	0.14	1.70	1.71	1.53	2.34	2.25	2.12
OPHTHALMIC ACID	ME431287	0.00	0.00	0.00	1.59	1.69	1.26	2.96	1.74	2.73
4-AMINOBENZOIC ACID	ME430960	0.28	0.38	0.26	0.06	0.33	1.04	3.17	2.92	3.23
S-Adenosylhomocysteine (SAH)	ME431439	0.24	0.83	0.39	0.75	0.19	0.92	2.23	3.16	3.23
Phenylacetylglycine; LC-tDDA; CE10	ME431106	0.01	0.01	0.02	0.96	1.03	0.94	2.88	3.19	2.93
3-HYDROXYBENZOIC ACID	ME430964	0.09	0.07	0.08	1.31	0.23	1.27	2.44	3.05	3.41
S-(5^-Adenosyl)-L-methionine	ME431461	NA	0.00	0.00	0.76	0.39	0.92	2.55	2.43	3.36
Methyltyrosinate	ME431115	0.02	0.01	0.02	0.20	2.14	0.21	3.19	3.27	2.92
3,4-Dihydroxy-L-phenylalanine	ME431121	0.11	0.23	0.23	0.66	1.05	0.60	3.55	3.42	2.12
N-ACETYLGALACTOSAMINE	ME431186	0.12	0.12	0.15	0.98	0.72	0.75	3.47	3.61	2.03
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one	ME431567	0.12	0.20	0.08	1.86	NA	1.57	0.99	2.09	3.70
Norvaline	ME430899	0.37	0.32	0.33	1.63	0.08	1.29	1.17	3.69	3.11
alpha-Glutamyl-Tyrosine	ME431336	0.63	0.12	0.57	2.55	0.86	2.61	1.44	1.63	1.58
Pantothenate	ME431153	0.08	0.07	0.07	1.89	0.06	2.12	2.64	2.59	2.48
Propionyl-carnitine	ME431146	0.87	0.92	0.98	1.52	0.18	1.48	2.09	1.97	1.99

Factors:

F1	Source:Blood \| MS2 CE:15V
F2	Source:Blood \| MS2 CE:30V
F3	Source:Blood \| MS2 CE:45V
F4	Source:Hep G2 cells \| MS2 CE:15V
F5	Source:Hep G2 cells \| MS2 CE:30V
F6	Source:Hep G2 cells \| MS2 CE:45V
F7	Source:Urine \| MS2 CE:15V
F8	Source:Urine \| MS2 CE:30V
F9	Source:Urine \| MS2 CE:45V

Data matrix