Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001875)

(Analysis AN003037)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
1-Dodecyl-2-pyrrolidinone	ME432535	0.02	0.11	0.01	0.42	5.30	0.14
Morphine_3_Glucuronide	ME432848	0.13	0.09	0.01	5.32	0.19	0.26
isochromophilone VI	ME432829	0.14	0.11	0.57	4.47	0.30	0.42
3^-Dephosphocoenzyme A	ME432902	0.01	0.02	0.01	4.33	0.76	0.87
N6-Succinyladenosine; AIF; CE0; MS2Dec	ME432766	0.05	0.03	0.04	4.26	0.79	0.82
3-METHYL-2-OXOBUTANOIC ACID	ME432226	0.09	0.11	0.09	4.54	0.59	0.59
N7-Et-G	ME432403	0.03	0.10	0.08	4.75	0.49	0.55
4,4^-Sulfonyldiphenol	ME432528	NA	0.34	0.21	3.41	0.04	NA
5-Hydroxyindoleacetic acid	ME432433	0.79	0.74	0.74	3.05	0.37	0.32
4-GUANIDINOBUTANOATE	ME432312	0.66	0.16	0.15	3.30	0.90	0.83
PC(16:0/0:0)	ME432865	0.67	0.51	0.11	3.37	0.58	0.76
5-S-Methylthioadenosine; LC-tDDA; CE30	ME432638	0.46	0.38	0.47	3.90	0.37	0.41
DL-Coniine	ME432258	0.40	0.45	0.26	3.62	0.53	0.74
Thionin	ME432287	0.28	0.26	0.21	3.77	0.81	0.67
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid	ME432826	5.03	0.01	0.30	0.25	0.04	0.37
Diazepam	ME432598	4.12	0.52	0.34	0.32	0.11	0.59
Lauryldimethylamine Oxide	ME432495	4.17	0.32	0.50	0.58	0.14	0.29
N-Acetyl-cysteine; LC-tDDA; CE10	ME432363	0.20	3.00	0.22	0.14	0.16	2.28
THEOBROMINE	ME432408	1.19	0.34	3.81	0.52	0.03	0.10
alpha-Hederin	ME432906	1.13	0.56	3.10	NA	0.07	0.14
N6-Me-Adenosine	ME432589	0.84	0.87	3.36	0.01	0.17	0.75
7-Methylguanine; LC-tDDA; CE20	ME432369	0.74	0.70	1.76	0.96	0.92	0.92
Acetaminophen glucuronide	ME432693	0.96	0.77	1.89	0.29	0.87	1.22
NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070]	ME432533	0.91	0.56	2.22	0.33	0.99	0.99
delta-Aminolevulinic acid	ME432262	0.90	0.41	2.16	0.65	0.28	1.60
Zearalenone	ME432677	0.41	0.88	2.66	0.45	0.26	1.34
Saikosaponin a	ME432910	0.03	1.04	3.05	1.42	0.29	0.17
4-hydroxybenzaldehyde	ME432239	0.36	0.20	2.44	1.00	NA	NA
dioctylamine	ME432512	NA	NA	2.49	0.78	0.12	0.61
Phosphorylcholine; LC-tDDA; CE20	ME432414	0.67	0.40	3.17	0.92	0.21	0.64
Diisobutyl phthalate	ME432582	1.13	0.52	2.43	0.91	0.25	0.76
4-Methoxyaniline	ME432248	0.98	1.03	2.54	0.76	0.39	0.30
Acetaminophen	ME432335	0.83	0.71	2.45	0.84	0.59	0.58
2-Aminocaprylic acid; LC-tDDA; CE20	ME432349	0.39	3.17	NA	0.08	1.35	0.02
Isobutyryl-carnitine; LC-tDDA; CE10	ME432498	0.84	2.69	0.85	1.13	0.18	0.30
oroxindin	ME432847	0.96	2.40	0.74	0.93	0.63	0.35
NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid	ME432758	0.95	2.64	0.33	NA	0.08	NA
17beta-Trenbolone	ME432567	2.12	3.22	0.65	0.00	0.00	0.00
2-acetoxy-4-pentadecylbenzoic acid	ME432809	1.45	3.37	0.47	0.46	0.09	0.16
NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine	ME432627	1.52	3.43	0.60	0.04	0.27	0.14
Urolithin A	ME432491	NA	1.75	1.74	NA	0.10	0.41
(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	ME432894	0.16	1.63	1.21	NA	NA	NA
Tramadol	ME432549	0.49	1.72	1.53	0.26	NA	NA
2-Oxindole; LC-tDDA; CE40	ME432277	0.49	2.51	2.43	0.20	0.18	0.19
(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	ME432732	0.63	2.68	2.50	0.02	0.02	0.15
Sinomenine	ME432698	0.72	2.36	2.79	0.06	0.03	0.05
Tyramine	ME432240	0.56	2.12	2.89	0.23	0.16	0.04
CREATININE	ME432222	0.20	2.88	1.55	0.27	0.52	0.58
Tyrosine	ME432409	0.73	2.22	1.95	0.09	0.96	0.06
Piperine	ME432604	3.42	1.72	0.29	0.01	0.55	0.01
Dibucaine	ME432712	3.38	0.77	1.28	0.25	0.11	0.22
NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]	ME432735	3.22	0.80	1.47	0.23	0.13	0.14
Cortisone	ME432731	3.40	1.09	1.27	0.04	0.10	0.11
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME432863	3.67	1.01	1.23	0.04	0.02	0.04
Trospium	ME432786	3.54	1.02	1.38	0.01	0.01	0.03
CARVONE	ME432328	3.43	1.40	0.74	0.06	0.21	0.16
Citalopram	ME432689	3.11	1.46	1.15	0.13	0.07	0.08
Acenapthylene	ME432334	3.28	1.06	0.56	0.40	0.36	0.34
Solasodin	ME432813	3.28	0.81	0.91	0.32	0.35	0.34
(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one	ME432609	4.09	0.90	0.71	0.05	0.23	0.02
1-(4-Methoxyphenyl)-1-pentene-3-one	ME432430	3.71	0.98	0.76	0.35	0.06	0.15
Anabasamine	ME432534	3.72	1.12	0.87	0.18	0.07	0.03
(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	ME432489	2.68	0.65	0.58	1.07	0.71	0.31
2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec	ME432279	2.82	0.50	0.38	0.57	1.37	0.35
Hexylamine	ME432214	2.50	0.40	0.14	0.96	1.22	0.78
Ketamine	ME432507	2.45	1.14	0.47	1.37	0.28	0.30
Salicylic acid	ME432293	2.49	1.47	0.23	1.24	0.21	0.37
Bis[2-(2-butoxyethoxy)ethyl] hexandioate	ME432831	2.48	0.74	0.77	NA	NA	0.01
Estriol	ME432568	2.87	0.39	1.25	NA	0.16	0.33
2-Benzoxazolinone	ME432281	2.64	0.68	1.62	0.72	0.16	0.19
Phenytoin	ME432532	2.54	0.88	1.46	0.60	0.18	0.35
(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	ME432890	2.37	1.01	1.07	0.90	0.27	0.38
Myristoyl-carnitine; LC-tDDA; CE20	ME432745	2.22	1.29	0.96	0.73	0.45	0.35
Nonaethylene glycol	ME432832	2.51	0.77	0.95	0.61	0.61	0.56
Octaethylene glycol	ME432788	2.15	1.01	1.05	0.58	0.65	0.56
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]	ME432795	1.43	1.47	0.07	NA	1.03	NA
N-Acetylcytidine	ME432603	1.75	1.23	1.44	0.07	1.38	0.13
Phenylacetylglutamine	ME432552	2.04	1.11	0.65	0.47	1.60	0.14
GLYCEROL-MYRISTATE	ME432602	1.33	0.85	0.82	NA	NA	NA
Naltrexone	ME432708	2.02	2.45	0.71	0.58	0.01	0.23
Pterosin B	ME432480	1.69	2.28	1.10	0.51	0.34	0.09
Quinaldic acid	ME432382	1.80	2.72	1.11	0.30	0.02	0.05
Hydroxyzine	ME432753	0.94	2.39	1.45	0.10	0.12	NA
m-Cumenyl methylcarbamate	ME432437	1.30	2.59	1.17	0.48	0.07	0.39
Trazodone	ME432742	1.25	2.89	1.45	0.25	0.01	0.14
3?-Hydroxy-12 Ketolithocholic Acid	ME432778	1.20	2.50	2.29	0.00	0.00	0.00
Glycocholic Acid	ME432851	1.25	2.42	1.93	0.18	0.14	0.08
GLYCOCHENODEOXYCHOLIC ACID	ME432840	1.71	2.40	1.35	0.15	0.14	0.26
2,8-Quinolinediol; AIF; CE10; CorrDec	ME432354	1.52	2.18	1.44	0.16	0.36	0.34
Divarinol	ME432331	1.58	2.31	1.57	0.14	0.33	0.07
N-Acetyl-Asp-Glu	ME432658	1.28	2.01	1.83	0.33	0.25	0.30
Trachelanthine	ME432650	1.60	2.14	1.82	0.11	0.06	0.28
4-Acetamidobutyric acid	ME432311	2.32	2.00	0.52	0.33	0.38	0.44
Atractylenolide III	ME432524	2.22	1.99	0.98	0.24	0.43	0.15
Pterosin G	ME432502	2.28	2.02	1.06	0.23	0.11	0.31
4-Hydroxyhippuric acid	ME432444	2.63	1.42	1.05	0.45	0.05	0.40
Adipoyl-carnitine; LC-tDDA; CE10	ME432619	2.92	1.90	0.79	0.13	0.13	0.12
ANDROSTERONE	ME432622	2.73	1.74	0.72	0.36	0.38	0.08
FA 18:2+O	ME432623	1.81	1.18	2.94	0.02	0.02	0.03
Cotinine	ME432394	1.87	1.49	2.18	0.10	0.24	0.11
9(10)-EpOME-[d4]	ME432643	1.94	1.52	2.38	0.07	0.03	0.06
Quetiapine	ME432767	2.08	1.47	2.35	0.05	0.04	0.01
(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	ME432747	1.50	1.39	2.30	0.30	0.19	0.31
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine	ME432835	1.25	1.86	2.62	0.07	0.11	0.10
Atenolol	ME432556	1.55	1.59	2.57	0.01	0.08	0.19
Alliin; LC-tDDA; CE20	ME432395	1.94	1.19	1.11	0.72	NA	0.04
Heneicosanoic acid	ME432690	1.73	0.87	1.37	NA	NA	0.03
C.I. Basic Red 9	ME432613	1.98	1.05	1.60	0.32	NA	0.04
ortho-Chlorophenylpiperazine	ME432447	1.91	0.93	1.51	0.64	0.02	NA
Cetirizine	ME432775	1.84	1.15	1.84	0.11	0.05	NA
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-	ME432709	2.21	1.07	1.67	0.02	NA	0.03
4-ACETAMIDOPHENOL	ME432336	2.14	1.27	1.89	0.05	0.12	0.53
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol	ME432680	2.33	1.10	1.84	0.18	0.50	0.06
Uric acid	ME432374	2.35	1.03	1.74	0.30	0.29	0.27
Phenylalanylphenylalanine; LC-tDDA; CE40	ME432671	2.58	1.20	1.36	0.04	0.42	0.41
Feruloylcholine	ME432585	2.70	1.17	1.45	0.32	0.24	0.13
Xanthurenic acid	ME432464	2.50	1.28	1.67	0.14	0.09	0.32
7-Diethylamino-4-methylcoumarin	ME432497	2.33	1.36	1.28	NA	0.00	0.03
N-ACETYL-ASPARTIC ACID	ME432389	2.08	1.53	1.35	0.37	0.17	0.48
ASP-PHE	ME432586	2.20	1.39	1.38	0.28	0.36	0.39
2-Pyrrolidinone; AIF; CE10; CorrDec	ME432203	2.14	1.42	1.49	0.22	0.24	0.49
Tryptamine	ME432352	2.16	1.53	1.44	0.25	0.26	0.36
Methionine	ME432329	2.39	1.35	1.54	0.13	0.38	0.21
1-OLEOYL-RAC-GLYCEROL	ME432728	2.40	1.67	1.38	0.17	0.15	0.22
4-Quinolinecarboxylic acid	ME432384	2.39	1.52	1.40	0.27	0.29	0.13
Oleanane -4H, + 2O	ME432836	1.95	1.54	1.51	NA	0.00	0.00
STIGMASTA-4,22-DIEN-3-ONE	ME432807	1.95	1.60	1.44	0.00	NA	0.00
6-Methylflavonol	ME432531	1.85	1.55	1.60	0.00	0.00	NA
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide	ME432761	1.87	1.56	1.57	0.00	NA	0.00
Cucurbitacin I	ME432875	1.78	1.59	1.62	NA	0.01	0.00
lithocholic acid	ME432707	1.80	1.62	1.56	0.00	0.01	NA
Indole-3-carbinol	ME432264	1.76	1.88	1.59	0.21	0.13	0.44
Leucyl-leucine; LC-tDDA; CE30	ME432520	2.22	1.68	1.52	0.19	0.20	0.20
THYMINE	ME432256	2.15	1.83	1.56	0.15	0.16	0.15
N-Acetylcarnosine	ME432561	2.03	1.69	1.67	0.08	0.32	0.21
INDOLEPROPIONIC ACID	ME432429	2.08	1.69	1.78	0.19	0.19	0.07
Threonylleucine (isomer of 809, 926)	ME432500	2.07	1.83	1.63	0.14	0.16	0.16
Genistein	ME432565	2.02	1.84	1.74	0.13	0.17	0.10
URSOCHOLIC ACID	ME432821	2.07	1.83	1.69	0.14	0.15	0.11
Paeonol	ME432373	2.09	1.83	1.71	0.12	0.12	0.13
(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	ME432782	2.06	1.82	1.73	0.13	0.14	0.13
7,8-dimethylalloxazine (lumichrome)	ME432513	2.03	1.73	1.61	0.21	0.21	0.21
(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	ME432916	2.01	1.71	1.68	0.22	0.23	0.16
7-Oxocholesterol	ME432796	1.95	1.79	1.71	0.21	0.17	0.16
L-Arginine	ME432387	2.03	1.74	1.73	0.18	0.17	0.16
3-METHYLHISTAMINE	ME432252	1.82	1.79	1.52	0.23	0.30	0.34
LAUROYLCARNITINE	ME432713	1.96	1.82	1.58	0.16	0.22	0.26
4-Methylpyrimidine	ME432209	1.86	1.73	1.64	0.21	0.28	0.28
DEOXYCHOLATE	ME432725	1.91	1.68	1.66	0.28	0.23	0.24
N-Oleoylethanolamine	ME432691	1.94	1.75	1.64	0.23	0.21	0.22
Biotin	ME432518	2.01	1.56	1.69	0.27	0.25	0.22
Sclareol	ME432572	2.04	1.61	1.65	0.25	0.21	0.24
Coniferaldehyde	ME432399	2.03	1.63	1.74	0.32	0.13	0.15
(S)-(-)-Perillic acid	ME432368	2.06	1.64	1.72	0.22	0.18	0.19
UROCANATE	ME432295	2.04	1.63	1.78	0.22	0.09	0.23
D-(+)-Glucosamine	ME432402	2.06	1.55	1.60	0.30	0.12	0.37
10-HYDROXYDECANOATE	ME432340	2.04	1.67	1.52	0.32	0.18	0.27
Nadolol	ME432664	2.02	1.67	1.59	0.27	0.17	0.28
Thymol	ME432332	2.01	1.67	1.56	0.27	0.23	0.25
Pyrimidine	ME432202	1.95	1.75	1.89	0.20	0.12	0.09
3-HYDROXYBENZOIC ACID	ME432294	1.86	1.83	1.80	0.24	0.16	0.11
Adenosine	ME432558	1.88	1.78	1.86	0.20	0.17	0.11
4-Androstene-3,17-dione	ME432610	1.87	1.77	1.75	0.30	0.10	0.21
Guanosine	ME432595	1.80	1.69	1.79	0.24	0.25	0.24
5-Aminovaleric acid betaine	ME432350	1.81	1.81	1.79	0.22	0.18	0.19
Daidzein	ME432536	1.74	1.86	1.78	0.21	0.21	0.19
DEET	ME432435	2.04	1.58	1.95	0.07	0.17	0.20
3-Ketocholanic Acid	ME432754	1.92	1.62	1.89	0.25	0.16	0.17
Linoleyl-carnitine; AIF; CE30; CorrDec	ME432819	1.96	1.53	1.86	0.27	0.13	0.25
Formononetin	ME432555	1.63	1.79	1.93	0.19	0.21	0.24
(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	ME432806	1.71	1.82	2.11	0.14	0.08	0.13
2-Deoxyadenosine; LC-tDDA; CE10	ME432530	1.90	1.85	2.22	0.02	0.01	0.00
(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	ME432915	1.88	1.88	2.23	0.00	0.01	0.00
4-OHE2-1-N7Gua	ME432833	1.99	1.92	2.00	0.05	0.02	0.02
AM580	ME432721	2.00	1.89	2.02	0.03	0.02	0.03
(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	ME432783	2.02	1.80	2.04	0.02	0.07	0.05
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide	ME432458	2.01	1.84	2.06	0.02	0.04	0.03
Glycochenodeoxycholic acid; LC-tDDA; CE40	ME432843	1.93	1.75	2.10	0.09	0.09	0.04
HYDROXYPHENYLLACTIC ACID	ME432411	2.05	1.63	2.09	0.08	0.07	0.08
glycoursodeoxycholic acid	ME432812	1.64	2.13	2.05	0.03	0.04	0.11
alpha-TOCHOPHERYL ACETATE	ME432854	1.88	2.01	2.10	0.00	0.00	0.00
Flavone base + 3O, 2MeO, O-guaiacylglycerol	ME432885	1.83	2.11	2.04	0.01	0.00	0.01
2-Oxindole; LC-tDDA; CE20	ME432275	2.19	1.80	1.74	0.01	0.13	0.14
2-Piperidone	ME432212	2.13	1.71	1.90	0.06	0.11	0.09
Linoleic acid	ME432588	2.12	1.73	1.89	0.08	0.10	0.08
alpha-Linolenoyl Ethanolamide	ME432685	2.16	1.76	1.90	0.04	0.07	0.07
Glycochenodeoxycholic acid; LC-tDDA; CE20	ME432844	2.15	1.76	1.86	0.06	0.08	0.08
NICOTINIC ACID	ME432247	2.12	1.82	1.86	0.07	0.07	0.06
Pterosin A	ME432527	2.15	1.84	1.91	0.00	0.04	0.06
(Z)-5,8,11-trihydroxyoctadec-9-enoic acid	ME432718	2.18	1.82	1.88	0.04	0.04	0.03
Glycitein	ME432597	2.00	1.75	1.95	0.11	0.10	0.09
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL	ME432805	2.05	1.72	1.89	0.11	0.11	0.12
Glycodeoxycholic acid	ME432842	2.05	1.77	1.90	0.12	0.10	0.07
P-ANISALDEHYDE	ME432288	2.13	1.70	1.86	0.13	0.08	0.11
(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	ME432739	2.10	1.63	1.87	0.14	0.13	0.13
Dehydrosalsolidine	ME432467	2.04	2.10	1.82	0.02	0.01	0.01
Tricin	ME432700	1.99	2.12	1.86	0.00	0.02	0.01
3,4-Dihydroxy-L-phenylalanine	ME432451	1.99	2.00	1.97	0.00	0.02	0.02
4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol	ME432475	2.02	2.06	1.91	0.00	0.00	0.00
Enterolactone	ME432587	2.00	2.03	1.90	0.03	0.02	0.02
N-Acetylmuramic Acid	ME432626	2.07	1.89	1.87	0.08	0.03	0.07
(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	ME432781	1.99	1.86	1.86	0.10	0.10	0.10
hyocholic acid	ME432748	2.00	1.88	1.83	0.10	0.10	0.09
1-METHYLNICOTINAMIDE	ME432289	2.03	1.94	1.76	0.11	0.05	0.11
INDOLEACETIC ACID	ME432391	2.07	1.98	1.79	0.05	0.06	0.04
N8-Acetylspermidine	ME432423	2.10	2.00	1.75	0.03	0.02	0.10
FERULATE	ME432393	2.15	2.00	1.78	0.07	0.00	0.00
Dehydrocorydaline	ME432737	2.12	1.97	1.83	0.04	0.02	0.02
Flufenacet ESA	ME432574	2.14	2.00	1.86	0.00	0.00	0.00
5?-CHOLANIC ACID-3?-OL-6_7-DIONE	ME432800	2.21	1.99	1.77	0.01	0.00	0.02
Dropropizine	ME432504	2.25	1.96	1.78	0.00	0.00	0.00
Lidocaine-N-Oxide	ME432529	2.27	1.92	1.80	0.00	0.00	0.00
5-AMINOLEVULINIC ACID	ME432341	2.22	1.91	1.79	0.02	0.05	0.00
Chrysoeriol	ME432648	2.21	1.90	1.76	0.04	0.08	0.01
3?-Hydroxy-7 Ketolithocholic Acid	ME432780	2.16	1.88	1.82	0.05	0.05	0.04
2-methoxy-4-pentadecylbenzoic acid	ME432733	2.17	1.96	1.79	0.03	0.05	0.01
(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	ME432776	2.18	1.92	1.81	0.03	0.03	0.03
(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432724	2.21	1.83	1.96	0.00	0.00	0.00
(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	ME432751	2.23	1.84	1.92	0.00	0.00	0.00
7-Hydroxymitragynine	ME432814	2.20	1.87	1.93	0.00	0.00	0.00
NALOXONE	ME432694	2.20	1.86	1.92	0.01	0.01	0.00
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]	ME432637	2.19	1.96	1.85	0.00	0.00	0.00
Quinolone	ME432307	2.19	1.93	1.87	0.00	0.00	0.00
2-Acetylpyrazine	ME432245	2.12	1.91	1.88	0.04	0.02	0.02
Troxipide	ME432629	2.15	1.90	1.88	0.03	0.02	0.02
Pentadecanoyl Ethanolamide	ME432607	2.19	1.90	1.90	0.00	0.00	0.00
(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432785	2.15	1.90	1.94	0.00	0.00	0.00
N-C18:0 Phytoceramide	ME432892	2.14	1.92	1.92	0.00	0.00	0.01
Guanine	ME432333	2.04	1.87	1.96	0.04	0.05	0.05
5-VALEROLACTONE	ME432213	2.11	1.84	1.97	0.02	0.03	0.03
9-HODE	ME432631	2.09	1.89	1.95	0.02	0.03	0.02
Adenine	ME432282	2.06	1.93	1.96	0.02	0.01	0.01
N-acetyl putrescine	ME432268	2.04	1.94	1.97	0.02	0.02	0.01
12(13)-EpOME-[d4]	ME432644	2.08	1.98	1.91	0.00	0.00	0.02
Liquiritigenin	ME432537	2.09	1.93	1.90	0.02	0.03	0.02
Methylimidazoleacetic acid; LC-tDDA; CE30	ME432299	2.09	1.95	1.89	0.02	0.03	0.03
Acacetin	ME432599	2.19	1.62	2.14	0.02	0.01	0.02
Ibuprofen	ME432468	2.22	1.61	2.02	0.07	0.04	0.03
Phenacetin	ME432404	2.31	1.60	1.97	0.04	0.04	0.04
4-Cholesten-3-one	ME432771	2.34	1.67	1.97	0.01	0.01	0.01
Deoxykhivorin	ME432895	2.34	1.63	2.01	0.01	0.01	0.01
FERULIC ACID	ME432439	2.32	1.72	1.92	0.02	0.01	0.01
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid	ME432625	2.27	1.75	1.93	0.02	0.02	0.02
2,8-Quinolinediol	ME432355	2.29	1.74	1.96	0.00	0.00	0.00
Norethindrone	ME432636	2.29	1.74	1.96	0.00	0.00	0.00
Ethylparaben	ME432367	2.19	1.74	1.96	0.05	0.05	0.01
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid	ME432563	2.22	1.78	1.99	0.00	0.00	0.00
(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	ME432777	2.23	1.77	1.96	0.02	0.01	0.00
delta4-Dafachronic acid	ME432810	2.10	1.79	2.04	0.05	0.02	0.01
N-Oleyl-Leucine	ME432789	2.15	1.72	2.10	0.03	0.01	0.00
(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	ME432926	2.23	1.73	2.03	0.00	0.00	0.00
Ceratodictyol	ME432701	2.17	1.76	2.05	0.01	0.00	0.01
Serylleucine	ME432479	2.40	1.77	1.64	0.06	0.05	0.08
4-Hexyloxyaniline	ME432438	2.40	1.78	1.71	0.01	0.06	0.05
Morphine	ME432605	2.43	1.83	1.66	0.01	0.03	0.04
N-(2-Phenylethyl)acetamide	ME432366	2.42	1.83	1.72	0.01	0.02	0.00
13-OxoODE	ME432632	2.32	1.97	1.63	0.02	0.03	0.03
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]	ME432864	2.34	1.86	1.63	0.06	0.06	0.06
Dehydrophytosphingosine (not validated, isomer of 1679)	ME432675	2.27	1.72	1.85	0.07	0.05	0.04
D-ribo-Phytosphingosine	ME432682	2.29	1.66	1.80	0.09	0.08	0.08
Linoleoyl Ethanolamide	ME432687	2.23	1.70	1.79	0.09	0.10	0.09
4-(2,5-Diethoxy-4-nitrophenyl)morpholine	ME432635	2.29	1.81	1.75	0.13	0.01	0.01
Pilocarpine	ME432472	2.31	1.78	1.71	0.07	0.07	0.05
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid	ME432432	2.38	1.82	1.80	0.00	0.00	0.00
Roquefortine A	ME432642	2.41	1.78	1.78	0.01	0.01	0.01
Estrone	ME432562	2.29	1.86	1.78	0.06	0.00	0.01
Glycohyocholic acid	ME432852	2.33	1.90	1.77	0.00	0.00	0.00
2-Hydroxychalcone	ME432488	2.35	1.88	1.76	0.00	0.00	0.00
(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	ME432917	2.36	1.88	1.76	0.00	0.00	0.00
4-HYDROXYPHENYL ACETIC ACID	ME432338	2.22	1.87	1.75	0.07	0.03	0.05
9-HOTrE	ME432624	2.24	1.84	1.84	0.03	0.03	0.03
(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	ME432912	2.23	1.80	1.80	0.07	0.05	0.05
Isophorone	ME432296	2.29	1.78	1.81	0.01	0.09	0.02
(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	ME432746	2.27	1.80	1.92	0.00	0.00	0.00
(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid	ME432740	2.27	1.85	1.86	0.01	0.00	0.01
Resibufogenin	ME432770	2.28	1.83	1.88	0.00	0.00	0.00
Walleminone	ME432503	2.28	1.83	1.88	0.00	0.01	0.01
CHOLATE	ME432750	2.28	1.80	1.87	0.02	0.01	0.01
Lauric isopropanolamide	ME432540	2.29	1.80	1.89	0.00	0.00	0.02
2-Hydroxyquinoline	ME432309	2.32	1.79	1.78	0.03	0.03	0.04
deoxycholic acid	ME432755	2.29	1.82	1.81	0.03	0.03	0.03
(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	ME432853	2.31	1.80	1.83	0.02	0.02	0.02
8-Hydroxyquinoline	ME432310	2.32	1.80	1.85	0.01	0.02	0.00
Exemestane	ME432683	2.33	1.79	1.84	0.02	0.00	0.01
2-QUINOLINECARBOXYLIC ACID	ME432383	2.31	1.84	1.85	0.00	0.00	0.00
Crystal violet	ME432743	2.31	1.85	1.82	0.01	0.00	0.01
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	ME432897	2.64	1.72	1.62	0.01	0.00	0.01
FA 18:3+1O	ME432578	2.78	1.61	1.54	0.02	0.02	0.03
Flumequine	ME432548	2.42	1.63	1.61	0.18	0.11	0.04
Monoolein	ME432727	2.32	1.48	1.68	0.24	0.16	0.13
Lysine	ME432322	2.32	1.56	1.85	0.06	0.09	0.12
Naphthalene	ME432257	2.34	1.49	1.95	0.09	0.06	0.07
Azelaic acid	ME432424	2.38	1.64	1.82	0.03	0.05	0.09
Magnolol	ME432553	2.39	1.68	1.84	0.05	0.01	0.03
INDOLE-3-ETHANOL	ME432358	2.48	1.65	1.75	0.07	0.04	0.00
Meperidine	ME432526	2.51	1.69	1.79	0.00	0.00	0.00
Octenoyl-carnitine; LC-tDDA; CE10	ME432606	2.47	1.70	1.80	0.02	0.02	0.00
CINNAMIC ACID	ME432327	2.45	1.73	1.77	0.02	0.01	0.02
Trilostane	ME432695	2.42	1.73	1.82	0.02	0.01	0.01
(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	ME432911	2.56	1.56	1.87	0.00	0.01	0.01
Tryptophan betaine	ME432525	2.53	1.48	1.77	0.11	0.11	0.01
Histidine	ME432342	2.56	1.52	1.73	0.02	0.10	0.07
Stercobilin	ME432896	2.52	1.58	1.79	0.02	0.08	0.03
Citrinin	ME432569	2.30	2.14	1.37	0.10	0.05	0.03
Dothiepin	ME432633	1.95	2.29	1.52	0.05	0.16	0.03
Buspirone	ME432773	2.05	2.25	1.35	0.12	0.08	0.16
THE	ME432736	2.15	2.23	1.48	0.00	0.07	0.06
6-beta-Hydroxycortisol	ME432759	2.75	1.82	1.19	0.09	0.13	0.01
Sphinganine (C17 base)	ME432616	2.72	2.00	1.28	0.00	0.00	0.00
MMV028694	ME432702	2.49	1.83	1.38	0.01	0.29	0.00
Galaxolidone	ME432571	2.54	1.91	1.53	0.00	0.01	0.01
Thymidine; LC-tDDA; CE30	ME432514	2.41	1.93	1.50	0.08	0.04	0.03
NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074]	ME432762	1.63	0.66	2.38	0.57	0.38	0.39
Picolinic acid	ME432246	2.03	0.85	2.31	0.43	0.10	0.27
o-Hydroxyhippuric acid	ME432443	3.03	0.36	2.11	0.13	0.17	0.19
DECANOYLCARNITINE	ME432674	2.32	0.70	1.97	0.01	0.01	NA
Atenolol acid	ME432559	2.35	1.11	2.43	0.06	0.02	0.02
GLYCOCHENODEOXYCHOLATE	ME432811	2.50	1.06	2.25	0.03	0.02	0.14
Diosgenin	ME432816	2.70	1.23	1.90	0.06	0.04	0.06
OCTANOYLCARNITINE	ME432614	2.68	1.00	1.97	0.17	0.08	0.09
Cysteine	ME432241	1.04	1.62	0.78	0.47	1.24	0.85
Ecgonine-methyl-ester (EME)	ME432454	0.77	1.73	0.59	0.76	1.18	0.96
4-Aminohippuric acid; AIF; CE0; MS2Dec	ME432440	0.99	2.04	1.28	0.13	1.25	0.31
Lycopsamine	ME432645	0.85	1.76	1.21	0.58	1.01	0.60
1-Methylxanthine	ME432372	0.73	1.49	1.83	0.66	0.29	NA
4-Methylcoumarin	ME432351	0.64	1.45	1.85	0.47	0.96	0.62
4-Methyl-5-thiazoleethanol	ME432301	0.74	1.22	1.99	0.74	0.72	0.60
CAFFEINE	ME432441	0.81	1.33	2.07	0.75	0.56	0.48
Glycolithocholic acid	ME432830	1.07	1.51	2.09	0.57	0.26	0.51
Cholest-4,6-Dien-3-One	ME432764	1.19	1.08	1.90	0.64	0.65	0.55
Nicotine	ME432362	1.31	1.34	1.80	0.62	0.58	0.36
1H-indole-3-carboxylic acid	ME432356	0.18	1.35	2.23	0.67	0.83	0.74
Glutamic acid gamma methyl ester	ME432357	0.35	1.49	1.69	1.15	0.55	0.78
PYRIDOXAL	ME432330	0.43	1.66	2.05	0.96	0.23	0.67
Diaveridine	ME432546	1.57	0.68	1.73	0.45	0.73	0.83
Disulfiram	ME432634	1.64	0.60	1.68	0.08	0.97	1.04
5-methoxyindole-3-carbaldehyde	ME432390	2.31	0.92	1.37	0.14	0.64	0.62
TRIMETHYLAMINE N-OXIDE	ME432197	1.95	0.76	1.42	0.01	1.17	0.70
OCP_295.0845_17.0	ME432628	1.56	1.92	0.90	0.18	0.18	1.27
4-Hydroxy-6-methyl-2-pyrone	ME432253	1.27	1.62	1.07	0.42	0.35	1.26
Tentoxin	ME432815	1.31	1.98	1.00	0.30	0.47	0.94
Gentisyl alcohol	ME432298	1.37	1.58	1.01	0.93	0.95	0.17
2,4,6-Trimethylpyridine	ME432242	1.43	1.87	1.54	0.79	0.22	0.14
5-Methylcytosine	ME432251	1.41	1.58	1.32	0.39	0.52	0.77
Dioctyl Phthalate	ME432779	1.33	1.66	1.48	0.31	0.50	0.72
Azacyclotridecan-2-one	ME432452	1.11	1.54	1.34	0.68	0.42	0.91
Velvione	ME432506	1.19	1.45	1.30	0.63	0.63	0.79
PharmaGSID_48507	ME432756	0.99	1.74	1.45	0.75	0.52	0.56
Benzoylecgonine	ME432618	1.33	1.59	1.40	0.70	0.47	0.50
(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	ME432749	1.23	1.87	1.35	0.55	0.50	0.51
Oleoyl-carnitine; LC-tDDA; CE20	ME432822	1.44	1.70	1.55	0.59	0.48	0.23
Albuterol	ME432510	1.41	1.48	1.69	0.40	0.49	0.53
Vasicinone	ME432457	1.28	1.67	1.66	0.43	0.56	0.39
1,7-Dimethyluric acid	ME432446	1.80	1.91	1.42	0.03	0.61	0.22
Seneciphylline	ME432704	1.75	1.49	1.68	0.14	0.88	0.05
URACIL	ME432221	1.95	1.21	1.32	0.42	0.83	0.27
Bufalin	ME432828	1.85	1.16	1.58	0.75	0.21	0.46
2-Oxindole; LC-tDDA; CE10	ME432276	1.82	1.74	1.17	0.51	0.37	0.38
Cyclo(Leu-Pro)	ME432474	1.82	1.75	1.37	0.32	0.43	0.31
Maltol	ME432254	1.76	1.42	1.61	0.42	0.48	0.30
Leucyl-leucine; LC-tDDA; CE40	ME432519	1.85	1.40	1.44	0.53	0.45	0.33
4-AMINOBENZOIC ACID	ME432290	1.85	1.51	1.44	0.42	0.40	0.39
gamma-Glutamylleucine	ME432547	1.89	1.44	1.48	0.43	0.38	0.37
18:1(2S-OH) Ceramide	ME432887	1.63	1.34	1.58	0.46	0.51	0.49
(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	ME432802	1.74	1.41	1.43	0.50	0.46	0.46
Spermidine	ME432315	1.73	1.34	1.44	0.48	0.57	0.44
Decaethylene glycol	ME432861	1.79	1.29	1.49	0.57	0.43	0.43
Myristoyl-carnitine; LC-tDDA; CE30	ME432744	1.81	1.28	1.38	0.57	0.51	0.45
2,6-di-tert-Butylphenol	ME432469	1.69	1.35	1.83	0.41	0.33	0.39
Diethyltoluamide	ME432434	1.58	1.47	1.67	0.56	0.29	0.43
PIPECOLINIC ACID	ME432267	1.91	1.56	1.61	0.40	0.32	0.20
Arachidonoyl Ethanolamide	ME432719	1.90	1.46	1.64	0.32	0.33	0.34
N6-Methyl-lysine; AIF; CE0; CorrDec	ME432353	1.94	1.50	1.71	0.34	0.18	0.34
N-ACETYLGALACTOSAMINE	ME432516	1.59	1.69	1.52	0.43	0.38	0.38
DEOXYCARNITINE	ME432313	1.73	1.66	1.58	0.34	0.30	0.38
PYRIDOXINE	ME432377	1.73	1.55	1.65	0.36	0.38	0.33
Pyrrolidine	ME432193	1.70	1.50	1.59	0.38	0.40	0.42
Proline	ME432225	1.54	1.73	0.84	0.71	0.65	0.52
5-HYDROXYINDOLE	ME432269	1.74	1.70	1.01	0.58	0.33	0.64
SPHINGANINE	ME432651	1.77	1.57	1.00	0.46	0.60	0.59
Dimethyl sulfoxide	ME432200	1.68	1.02	1.33	0.97	0.53	0.48
D-sphingosine	ME432646	1.45	0.79	1.59	1.19	0.48	0.50
CYTOSINE	ME432220	1.22	0.92	1.51	0.71	0.62	1.01
3-HYDROXY-2-METHYL-4-PYRONE	ME432255	1.68	1.14	0.97	0.33	0.93	0.96
dimethyl(tetradecyl)amine	ME432511	1.40	1.18	1.12	0.48	0.84	0.99
DEP_178.1226_15.3	ME432396	1.28	1.39	1.20	0.51	0.91	0.71
dibutyladipate	ME432541	1.09	1.14	1.49	0.78	0.92	0.59
THIAMINE	ME432551	1.11	1.19	1.28	0.71	0.98	0.73
Tryptophan	ME432463	1.27	1.16	1.38	0.56	0.87	0.76
Di-n-butyl phthalate	ME432581	1.31	1.15	1.21	0.71	0.76	0.87
MAG	ME432760	1.47	1.22	1.23	0.90	0.60	0.57
2-Methylpyrrolidine	ME432204	1.45	1.13	1.30	0.74	0.62	0.77
Hetisine	ME432752	1.50	1.28	1.13	0.73	0.63	0.72
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ME432846	1.48	1.16	1.09	0.85	0.67	0.74
NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid	ME432858	1.40	1.13	1.22	0.84	0.71	0.69
N-Acetyl-tryptophan; LC-tDDA; CE40	ME432523	1.39	1.24	1.16	0.83	0.70	0.67
4-Pyridoxic acid	ME432412	1.40	1.23	1.17	0.76	0.69	0.74
Loliolide	ME432449	1.38	1.23	1.17	0.80	0.69	0.73
N-Acetyl-leucine; LC-tDDA; CE20	ME432386	1.41	0.90	1.34	0.99	0.77	0.59
6-methoxyquinoline	ME432345	1.41	0.89	1.25	0.85	0.82	0.79
Heptadecanoyl Ethanolamide	ME432672	1.44	1.06	1.11	0.91	0.80	0.68
5-hydroxyculmorin	ME432505	1.60	0.94	1.29	0.69	0.83	0.65
4,6-Di-tert-butyl-m-cresol	ME432481	1.58	1.06	1.44	0.70	0.60	0.62
Ceramide (d18:1/16:0)	ME432886	1.60	1.15	1.28	0.63	0.68	0.66
Bilirubin	ME432893	1.72	1.24	1.25	0.65	0.59	0.57
Leucyl-Alanine; LC-tDDA; CE40	ME432459	1.69	1.29	1.15	0.69	0.62	0.56
2^,2^-Difluoro-2^-deoxyuridine	ME432550	1.71	1.19	1.40	0.52	0.61	0.57
Stearoyl Ethanolamide	ME432696	1.60	1.28	1.40	0.67	0.56	0.49
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-	ME432845	1.70	1.30	1.38	0.58	0.55	0.50
Stearoyl-carnitine; LC-tDDA; CE20	ME432824	1.70	1.35	1.27	0.58	0.58	0.53
(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	ME432784	1.39	1.31	1.28	0.68	0.67	0.67
Lauryl diethanolamide	ME432615	1.42	1.26	1.31	0.61	0.72	0.69
Cholic acid	ME432723	1.52	1.34	1.38	0.59	0.59	0.59
Acetylcarnitine	ME432461	1.44	1.41	1.46	0.57	0.53	0.59
Trigonelline	ME432291	1.39	1.38	1.39	0.59	0.63	0.62
Bis(2-ethylhexyl)phosphate	ME432686	NA	1.47	0.50	0.44	1.59	NA
Oleamide	ME432590	0.36	1.97	0.35	0.31	1.44	1.56
3-Aminophenol; LC-tDDA; CE10	ME432219	0.59	1.71	0.95	0.37	0.46	1.93
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	ME432827	0.07	1.27	1.25	0.01	0.93	2.47
N-METHYLNICOTINAMIDE	ME432280	0.24	1.10	1.44	0.37	0.81	2.04
Catechol	ME432218	0.03	0.50	1.19	1.03	0.71	2.54
Cholesterol	ME432738	0.84	0.15	1.34	0.67	0.37	2.63
Nordihydroguaiaretic acid	ME432649	0.68	0.62	1.73	0.26	0.52	2.20
2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec	ME432278	1.83	0.31	0.06	1.20	0.43	2.17
Ethoxyquin	ME432477	0.99	0.88	0.21	1.20	0.21	2.51
Valine	ME432232	0.52	0.81	0.44	1.55	0.45	2.23
Glutamine	ME432318	0.47	0.41	0.45	1.00	0.72	2.94
Triphenylphosphine oxide	ME432580	1.04	0.37	0.65	0.79	0.55	2.61
Naproxen	ME432496	0.98	NA	0.80	0.94	NA	1.28
SSR180711	ME432688	1.25	0.41	1.31	0.31	1.67	1.06
Kynurenic acid	ME432427	1.35	1.03	0.93	0.09	1.43	1.17
Methylthioadenosine	ME432639	1.17	1.03	0.96	0.15	1.34	1.34
2-Naphthalenol	ME432305	0.86	1.14	0.61	0.40	1.92	1.06
N2,N2-Dimethylguanosine	ME432668	1.09	0.87	0.85	0.15	1.88	1.16
Luteolin-7-O-glucoside	ME432839	1.24	1.02	0.08	NA	1.40	1.27
N-Acetyl-tyrosine; LC-tDDA; CE20	ME432486	1.90	1.42	0.40	0.05	1.01	1.22
Thiabendazole	ME432455	1.66	1.26	0.47	0.47	1.01	1.14
Methyltyrosinate	ME432445	1.37	0.74	1.19	1.89	0.30	0.50
Nordiazepam	ME432566	1.19	0.81	1.19	1.64	0.51	0.67
4-Hexylresorcinol	ME432442	0.85	0.86	0.89	1.93	0.94	0.53
Gabapentin	ME432380	1.11	0.91	0.78	2.15	0.59	0.47
N2_N2-Dimethylguanosine	ME432667	1.16	0.93	0.91	2.33	0.38	0.30
Hexanoyl-L-Carnitine	ME432543	2.17	0.73	0.93	0.11	0.48	1.57
2,2^-(Tetradecylimino)diethanol	ME432652	1.90	1.00	0.78	0.95	0.28	1.09
Xanthoxylin	ME432448	1.50	0.73	0.94	1.09	0.47	1.26
Glutaryl-carnitine; AIF; CE10; MS2Dec	ME432576	1.55	0.42	1.35	1.18	0.64	0.86
Tri(butoxyethyl)phosphate	ME432793	1.80	0.50	1.25	0.80	0.62	1.03
PHENYLALANINE	ME432365	1.81	0.47	0.91	1.04	0.92	0.85
Tri-N-butyl phosphate	ME432557	1.90	0.35	0.73	0.78	1.05	1.19
Methyl trans-styryl ketone	ME432320	0.76	0.77	1.29	1.58	0.31	1.30
L-Glutamine	ME432319	0.31	1.21	0.72	1.05	0.63	2.09
5,6-Benzoflavone	ME432570	0.65	1.40	0.95	0.97	0.58	1.45
Dibutylphthalate	ME432583	0.91	1.18	0.74	1.37	0.30	1.50
2-PHENYLACETAMIDE	ME432285	0.74	0.69	1.62	0.55	1.81	0.60
Dimethyl??sulfoxide	ME432199	0.97	1.06	0.97	0.78	1.60	0.62
NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435]	ME432676	0.67	0.95	1.25	1.17	1.53	0.43
PARAXANTHINE	ME432407	0.87	1.49	1.27	1.33	0.64	0.40
Ethylrhoeagenine	ME432790	0.86	1.33	1.13	1.16	0.74	0.77
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-	ME432804	0.86	1.33	1.25	0.99	0.84	0.72
4-Hydroxybenzoylcholine	ME432487	0.97	1.12	1.26	0.97	0.81	0.87
Stearamide	ME432596	0.80	1.18	1.22	0.88	1.01	0.92
Triphenyl phosphate (TPP)	ME432692	0.71	1.54	1.51	0.85	0.71	0.68
4-Nonylphenol	ME432482	1.17	1.25	1.44	0.91	0.61	0.61
Baicalin	ME432838	1.10	1.40	1.44	0.94	0.55	0.57
??-Gentiobiose	ME432729	0.33	1.24	1.25	1.16	0.95	1.08
N6,N6-dimethyllysine	ME432388	0.61	1.48	1.02	1.47	0.53	0.88
2,6-Xylidine	ME432243	1.86	0.95	0.55	1.30	0.76	0.58
Dicyclohexylurea	ME432490	1.46	1.05	0.52	1.34	1.02	0.61
Dodecanedioic acid	ME432492	1.47	1.11	0.73	1.19	0.83	0.67
(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	ME432659	0.90	0.82	0.86	1.28	1.39	0.75
[6]-Gingerol	ME432630	1.10	1.28	0.76	1.25	0.98	0.63
hypericin	ME432872	1.00	1.11	0.84	1.31	1.09	0.64
Fenpropimorph	ME432657	0.84	1.22	0.63	0.95	1.12	1.24
Pyridoxamine	ME432375	0.95	1.05	0.66	1.18	1.05	1.12
Heliotrine N-oxide	ME432699	1.02	0.74	1.22	0.97	0.91	1.15
Hippuric acid	ME432400	1.07	0.89	1.07	0.94	0.75	1.28
3-Methylhistidine	ME432378	1.01	0.76	1.02	0.78	0.93	1.49
Mono-iso-butyl phthalate	ME432485	1.01	0.83	0.89	1.00	0.97	1.30
gamma-Undecalactone	ME432417	1.12	0.96	0.82	1.23	1.04	0.84
Propionyl-carnitine	ME432476	1.21	0.89	0.80	1.15	1.12	0.83
Tripropilamine	ME432304	1.12	0.76	0.78	1.13	1.05	1.16
4-(Dimethylamino)phenylthiocyanate	ME432398	1.24	0.72	0.71	1.17	1.03	1.13
Imidocarb	ME432720	1.17	0.74	0.72	1.22	0.99	1.16
C17_Sphingosine	ME432608	1.11	0.79	0.77	1.14	1.14	1.06
Nudifloramide; LC-tDDA; CE20	ME432339	1.03	0.84	0.76	1.17	1.16	1.04
Diethyl-phthalate	ME432484	1.08	0.79	0.92	1.15	1.06	1.00
Myristamidopropyl betaine	ME432741	1.04	0.79	0.90	1.17	1.12	0.98
IS_TRYPTOPHAN-2,4,5,6,7-D5	ME432473	1.07	0.87	0.86	1.17	1.03	1.00
LPE 18:1	ME432860	1.04	0.80	0.86	1.19	1.06	1.06
D-beta-Homophenylalanine	ME432405	1.00	0.68	0.86	1.27	1.18	1.02
Caffeoylcholine	ME432554	1.05	0.68	0.85	1.37	0.99	1.06
Lauramidopropyl betaine	ME432711	1.04	0.77	0.77	1.35	1.04	1.03
N,N-Dimethyldodecylamine N-oxide	ME432494	1.02	0.85	1.07	1.10	0.88	1.08
Lauryldiethanolamine	ME432573	1.05	0.89	1.10	1.10	0.92	0.95
N1-Methylguanosine; LC-tDDA; CE40	ME432641	1.08	0.92	1.10	1.11	0.87	0.92
L-beta-Homoleucine	ME432303	0.98	0.96	0.86	1.01	1.15	1.03
Erucamide	ME432706	0.96	1.04	0.89	1.12	1.01	0.98
Benzoic acid	ME432238	1.01	0.99	0.90	1.10	1.01	1.00
Decanoyl-L-carnitine D3	ME432684	1.02	0.98	0.95	1.07	1.02	0.96
Leucine_Enkephalin	ME432888	1.13	0.90	0.94	1.03	1.03	0.97
N,N-Dimethylformamide	ME432195	1.12	0.92	0.91	1.14	0.94	0.97
Phthalic acid	ME432326	1.05	1.08	1.07	1.18	0.86	0.76
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077]	ME432820	0.93	0.89	1.07	1.30	0.99	0.83
N-lauroylethanolamine	ME432517	0.90	1.03	0.91	1.27	0.98	0.91
6-Quinolinol	ME432306	1.44	1.22	0.91	0.75	0.94	0.75
NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	ME432450	1.61	1.06	0.77	0.81	0.97	0.78
N-Acetylglutamic acid	ME432428	1.32	0.89	1.09	0.93	0.94	0.83
DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)	ME432904	1.32	0.93	0.88	0.91	1.04	0.91
Xanthine	ME432337	1.29	0.96	0.95	0.92	1.01	0.87
Tributylamine	ME432419	1.36	0.92	0.92	1.01	0.85	0.94
Hexanoyl-carnitine; AIF; CE30; CorrDec	ME432544	1.28	0.86	0.93	1.03	0.98	0.92
N-Oleoyl-Phenylalanine	ME432825	1.26	0.90	1.01	1.05	0.89	0.88
Glycylleucine	ME432425	1.33	1.05	1.09	0.93	0.80	0.81
Acetyl tributyl citrate	ME432797	1.17	1.15	1.14	0.93	0.79	0.82
Laurocapram	ME432591	1.21	1.05	1.10	1.00	0.80	0.84
alpha-Glutamyl-Tyrosine	ME432666	1.23	1.12	0.87	0.98	0.91	0.89
y-Linolenic acid	ME432579	1.25	1.08	0.92	0.95	0.90	0.89
5-Hydroxyindole-3-acetic acid	ME432431	1.15	1.00	1.03	0.97	0.95	0.89
DodeDecanoyl-L-carnitine D3	ME432715	1.13	1.08	1.07	0.95	0.86	0.91
Isorhynchophylline	ME432763	1.22	1.38	0.75	0.98	0.91	0.76
INDOLELACTIC ACID	ME432465	1.16	1.24	0.87	0.73	1.01	1.00
INDOLEACETALDEHYDE	ME432346	1.22	1.30	0.80	0.89	0.72	1.07
Phenylacetylglycine; LC-tDDA; CE10	ME432436	1.08	1.17	0.91	0.96	0.83	1.06
Betaine; CE30	ME432231	0.33	1.08	0.68	1.34	1.06	1.53
Quinoline; LC-tDDA; CE30	ME432263	0.75	1.31	0.64	1.36	1.00	0.95
Benzyl-butyl-phthalate	ME432670	0.54	1.35	0.43	1.56	0.93	1.20
NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562]	ME432661	0.72	1.58	0.34	1.47	0.94	0.96
LACTULOSE	ME432730	0.83	0.27	0.84	1.38	1.33	1.35
5-OHMe-Ur	ME432640	0.71	0.61	0.75	1.49	1.50	0.93
Dihydrobiopterin	ME432509	0.69	0.50	0.55	1.73	1.48	1.05
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match]	ME432655	0.78	0.60	0.46	1.62	1.37	1.17
TRIMETHYLAMINE	ME432192	0.78	0.85	0.86	1.20	1.18	1.12
N-Acetylphenylalanine	ME432470	0.91	0.55	0.70	1.40	1.27	1.18
NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-	ME432662	0.75	0.57	0.72	1.51	1.38	1.08
BUTANAL	ME432194	0.71	0.70	0.62	1.47	1.30	1.19
gamma-Dodecalactone	ME432453	0.76	0.57	0.63	1.53	1.30	1.21
Methyltestosterone	ME432654	0.82	0.62	0.62	1.43	1.34	1.17
1-Stearoyl-sn-glycero-3-phosphocholine	ME432883	0.98	0.71	0.59	1.30	1.22	1.21
L-Phenylalanine	ME432371	1.07	0.68	0.63	1.32	1.17	1.14
Hexaethylene glycol	ME432593	0.79	0.71	0.69	1.35	1.28	1.18
Inosine	ME432560	0.72	0.70	0.71	1.34	1.26	1.27
Dodemorph	ME432592	0.85	0.75	0.76	1.34	1.17	1.13
Indoline	ME432236	0.85	0.71	0.72	1.29	1.20	1.23
LPC 18:2	ME432880	0.93	0.72	0.71	1.27	1.14	1.23
MMV688990	ME432803	0.91	0.40	0.54	1.54	1.30	1.31
N,N-Dimethylguanosine; LC-tDDA; CE40	ME432669	1.02	0.50	0.45	1.41	1.26	1.35
NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol	ME432703	0.74	0.52	0.48	1.55	1.25	1.46
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	ME432871	0.67	0.50	0.53	1.64	1.29	1.37
Taurodeoxycholate	ME432870	0.64	0.49	0.55	1.59	1.30	1.44
Tri(butoxyethyl) phosphate	ME432792	0.72	0.58	0.48	1.59	1.32	1.32
Suberic acid	ME432381	0.67	0.67	0.51	1.48	1.28	1.38
(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	ME432817	0.72	0.56	0.58	1.53	1.25	1.35
(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	ME432867	0.66	0.60	0.61	1.51	1.28	1.36
Ecgonine	ME432418	0.59	0.56	0.54	1.47	1.32	1.52
CHOLINE	ME432216	0.60	0.65	0.61	1.38	1.37	1.39
TREHALOSE	ME432734	0.64	0.67	0.61	1.34	1.35	1.39
(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	ME432919	0.65	0.75	0.79	1.26	1.03	1.52
N-Acetyl-5-hydroxytryptamine	ME432478	0.71	0.52	0.66	1.35	1.06	1.70
GAMMA-CAPROLACTONE	ME432223	0.96	0.74	0.33	1.34	1.09	1.54
LPE 18:3	ME432856	0.85	0.82	0.54	1.51	0.92	1.36
S-(5^-Adenosyl)-L-methionine	ME432791	0.72	0.22	0.56	1.29	1.74	1.46
Deethylatrazine	ME432421	0.87	0.56	0.55	1.24	1.82	0.96
Linoleyl-carnitine; LC-tDDA; CE20	ME432818	0.55	0.67	0.64	1.36	1.68	1.10
2-HYDROXYPYRIDINE	ME432210	0.59	0.78	0.52	1.31	1.71	1.09
Palmitoyl-carnitine; LC-tDDA; CE20	ME432794	0.69	0.75	0.50	1.20	1.74	1.12
3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec	ME432376	1.13	0.46	0.38	1.12	1.44	1.46
N-Acetyl-cysteine; LC-tDDA; CE20	ME432364	0.62	0.89	0.36	1.01	1.36	1.75
5-Cholesten-3-beta-7-alpha-diol	ME432798	0.98	0.52	0.55	0.92	1.26	1.76
O6-MeG	ME432370	0.70	0.49	0.44	1.24	1.33	1.81
ISOVALERYLGLYCINE	ME432348	1.08	0.77	0.80	0.54	1.24	1.57
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	ME432898	0.72	0.69	0.91	0.96	1.40	1.32
BETAINE	ME432230	0.78	0.60	0.72	0.83	1.64	1.44
gamma-Glutamyltyrosine	ME432665	0.44	0.39	0.42	2.31	0.43	2.01
Quinoline; LC-tDDA; CE20	ME432265	0.10	0.34	0.09	2.91	0.57	1.99
3-Formylindole	ME432308	0.04	0.04	0.05	2.87	0.52	2.49
INDOLE	ME432228	0.06	0.28	0.04	2.71	0.48	2.42
Taurine; LC-tDDA; CE10	ME432250	0.01	0.04	0.05	2.52	2.53	0.85
N-(CINNAMOYL)GLYCINE	ME432466	0.14	0.72	0.16	1.47	1.51	1.99
Phosphorylcholine; LC-tDDA; CE10	ME432413	0.23	0.56	0.00	1.36	1.88	1.97
Equol	ME432515	0.17	1.04	0.30	1.44	1.51	1.54
Mefenamic acid	ME432508	0.08	0.73	NA	1.48	1.39	1.32
Melezitose	ME432881	0.17	0.25	0.16	1.62	1.81	2.00
Saikosaponin C	ME432925	0.04	0.04	0.06	1.68	1.82	2.36
Epigallocatechin	ME432660	0.01	0.02	0.02	1.87	1.86	2.22
MALTOTRIOSE	ME432873	0.12	0.07	0.08	1.75	1.78	2.19
Valerophenone	ME432361	0.05	0.08	0.24	2.24	1.55	1.83
Adenosine 5^-monophosphate	ME432716	0.12	0.14	0.16	2.37	1.40	1.81
Phosphorylcholine; LC-tDDA; CE40	ME432415	0.12	0.12	0.17	2.35	1.42	1.81
Folic acid	ME432837	0.12	0.06	0.10	2.26	1.38	2.08
S-Adenosylhomocysteine (SAH)	ME432769	0.11	0.04	0.06	2.46	1.28	2.05
L-Proline	ME432224	0.04	0.03	0.03	2.03	2.25	1.61
HIPPURATE	ME432401	0.16	0.27	0.12	2.28	1.73	1.45
2-Aminobenzoic acid	ME432292	0.13	0.39	0.16	1.94	1.70	1.68
O-Phosphocholine	ME432416	0.07	0.36	0.23	1.83	1.77	1.75
Raloxifene	ME432855	0.15	0.15	0.06	2.14	1.91	1.59
2-Aminoacetophenone	ME432284	0.06	0.20	0.24	2.02	1.68	1.81
1,5-Naphthalenediamine	ME432344	0.19	0.15	0.15	2.02	1.80	1.69
taurocholic acid	ME432849	0.19	0.15	0.16	1.99	1.83	1.68
17-Methyltestosterone	ME432653	0.14	0.14	0.10	2.00	1.84	1.78
S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30	ME432768	0.15	0.11	0.13	2.00	1.86	1.75
Traversianal	ME432678	0.21	0.16	0.09	2.11	1.74	1.68
Intermedine N-oxide	ME432673	0.13	0.14	0.12	2.11	1.77	1.72
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	ME432774	0.08	0.12	0.17	2.12	1.77	1.72
1,6-ANHYDRO-B-GLUCOSE	ME432360	0.14	0.13	0.13	2.02	1.73	1.85
Glutaryl-carnitine; AIF; CE30; CorrDec	ME432577	0.14	0.13	0.12	1.98	1.77	1.87
Norvaline	ME432229	0.24	0.20	0.18	1.90	1.78	1.70
Valeryl-carnitine; AIF; CE10; CorrDec	ME432521	0.25	0.19	0.19	1.92	1.81	1.64
CARNITINE	ME432359	0.18	0.19	0.18	1.92	1.76	1.77
taurodeoxycholic acid	ME432869	0.18	0.18	0.15	1.91	1.77	1.81
Xanthosine	ME432600	0.22	0.18	0.18	1.98	1.72	1.72
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	ME432876	0.22	0.16	0.19	1.95	1.71	1.77
h_315_oxymetholone_m2	ME432679	0.19	0.18	0.17	1.98	1.69	1.79
Corticosterone	ME432714	0.35	0.05	0.05	2.03	1.90	1.62
N-Isovalerylglycine	ME432347	0.37	0.12	0.13	1.95	1.72	1.71
Glutathione (reduced)	ME432663	0.00	0.01	0.01	2.33	1.75	1.91
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide	ME432901	0.03	0.04	0.04	2.33	1.65	1.91
Cysteinylglycine	ME432397	0.02	0.03	0.11	2.33	1.79	1.72
dG-C8-4-CA	ME432787	0.00	0.03	0.02	2.36	1.89	1.70
h_60_epimethendiol	ME432564	0.09	0.01	0.02	2.34	1.84	1.70
L-Histidine	ME432343	0.08	0.03	0.07	2.05	2.02	1.76
Glutathione oxidized	ME432900	0.01	0.02	0.02	2.22	1.93	1.80
Etilefrine	ME432410	0.01	0.03	0.01	2.14	2.02	1.79
Nicotinamide	ME432244	0.03	0.03	0.03	2.16	2.03	1.73
Aniline; AIF; CE30; CorrDec	ME432208	0.06	0.07	0.11	2.05	1.84	1.86
2-Hydroxybenzonitrile	ME432234	0.06	0.07	0.06	2.01	1.86	1.92
PC(16:0/18:1(9Z))	ME432907	0.04	0.08	0.07	1.99	1.88	1.93
Ergothioneine; LC-tDDA; CE30	ME432493	0.10	0.07	0.12	1.90	1.83	1.97
SPHINGOMYELIN	ME432905	0.09	0.08	0.07	1.92	1.92	1.93
ALPHA-D-GLUCOSE 1-PHOSPHATE	ME432545	0.01	0.03	0.01	2.18	1.73	2.05
h_52_drostanolone-m	ME432612	0.03	0.02	0.02	2.21	1.78	1.94
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	ME432927	0.04	0.03	0.02	2.16	1.76	1.99
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	ME432801	0.07	0.04	0.05	2.14	1.76	1.94
LPC 18:1	ME432882	0.08	0.07	0.07	2.13	1.79	1.86
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate	ME432908	0.00	0.02	0.01	2.20	1.85	1.92
Ortophosphate	ME432211	0.02	0.04	0.03	2.15	1.86	1.90
HEXANOYLGLYCINE	ME432385	0.01	0.01	0.03	2.11	1.96	1.88
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]	ME432601	0.02	0.06	0.06	2.10	1.89	1.86
5-OXO-D-PROLINE	ME432260	0.65	0.27	0.31	2.14	1.14	1.48
Atrazine-desethyl	ME432420	0.21	0.52	0.30	2.15	1.31	1.51
Butyryl-carnitine; AIF; CE10; CorrDec	ME432499	0.46	0.29	0.33	2.20	1.34	1.38
NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid	ME432611	0.35	0.32	0.27	2.24	1.54	1.28
DG(20:5/0:0/20:5) (d5)	ME432903	0.37	0.36	0.71	1.54	1.41	1.61
Indole-3-acetyl-L-alanine	ME432522	0.38	0.54	0.73	1.61	1.37	1.36
Reserpine	ME432899	0.50	0.61	0.42	1.69	1.69	1.09
trans-Ferulic acid; [M+H-H2O]+	ME432392	0.46	0.50	0.44	1.66	1.68	1.26
LPE 18:2	ME432857	0.52	0.44	0.44	1.70	1.51	1.40
P-OCTOPAMINE	ME432283	0.50	0.46	0.48	1.60	1.53	1.44
Threonine	ME432235	0.46	0.46	0.44	1.62	1.60	1.44
(+)-Costunolide	ME432501	0.46	0.45	0.33	1.79	1.47	1.49
Leucine	ME432273	0.44	0.35	0.35	1.68	1.59	1.59
SN-GLYCERO-3-PHOSPHOCHOLINE	ME432539	0.40	0.38	0.38	1.74	1.50	1.60
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin	ME432542	0.51	0.38	0.40	1.70	1.45	1.56
?-Tauromuricholic acid	ME432878	0.47	0.37	0.43	1.71	1.50	1.53
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	ME432859	0.49	0.37	0.39	1.73	1.49	1.52
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	ME432868	0.49	0.39	0.42	1.73	1.48	1.49
Ceramide (d18:1/18:0)	ME432889	0.49	0.36	0.47	1.61	1.58	1.49
COUMARIN	ME432317	0.50	0.38	0.39	1.67	1.56	1.50
Pyridine	ME432201	0.50	0.56	0.42	1.48	1.51	1.54
SARCOSINE	ME432205	0.47	0.49	0.46	1.46	1.57	1.55
OPHTHALMIC ACID	ME432617	0.68	0.54	0.48	1.47	1.52	1.31
N6-Isopentenyladenosine	ME432705	0.54	0.56	0.46	1.50	1.53	1.40
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	ME432426	0.62	0.56	0.44	1.46	1.55	1.38
Biliverdin	ME432891	0.46	0.27	0.58	1.53	1.69	1.47
4-AMINOBUTANOIC ACID	ME432215	0.39	0.36	0.35	1.39	1.76	1.75
Aspartate	ME432274	0.44	0.37	0.37	1.51	1.74	1.57
LysoPC(0:0/18:0)	ME432884	0.28	0.29	0.25	1.75	1.97	1.46
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME432874	0.18	0.22	0.28	2.08	1.55	1.69
MMV688469	ME432575	0.33	0.24	0.21	1.99	1.51	1.72
(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	ME432772	0.31	0.22	0.25	2.08	1.46	1.68
Arachidonoyl-carnitine; LC-tDDA; CE30	ME432841	0.30	0.23	0.23	2.14	1.43	1.68
URSODEOXYCHOLATE	ME432726	0.30	0.22	0.23	1.94	1.79	1.52
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	ME432710	0.51	0.23	0.22	1.92	1.69	1.42
L-beta-Homoisoleucine	ME432314	0.45	0.35	0.23	1.91	1.57	1.50
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match]	ME432799	0.43	0.33	0.35	1.84	1.59	1.46
LPC 18:3	ME432879	0.46	0.23	0.34	1.96	1.55	1.46
RIBOFLAVIN	ME432757	0.37	0.28	0.31	1.99	1.53	1.53
Glutamate	ME432325	0.33	0.29	0.29	1.94	1.62	1.52
Oleyl sarcosine	ME432722	0.33	0.27	0.32	1.92	1.60	1.56
Taurocholate	ME432877	0.20	0.48	0.40	1.78	1.51	1.63
Docosahexaenoic acid	ME432697	0.37	0.27	0.34	1.83	1.48	1.72
tauroursodeoxycholic acid	ME432862	0.32	0.35	0.34	1.87	1.47	1.65
Glutamic acid	ME432323	0.35	0.36	0.37	1.63	1.62	1.68
Pyroglutamate	ME432259	0.37	0.30	0.34	1.72	1.64	1.63
taurohyodeoxycholic acid	ME432850	0.40	0.33	0.28	1.65	1.69	1.64
LPC 16:0	ME432866	0.34	0.25	0.25	1.73	1.76	1.67
CREATINE	ME432270	0.23	0.28	0.25	1.84	1.71	1.69
PIPECOLIC ACID	ME432266	0.32	0.29	0.27	1.85	1.62	1.64
Lysine; LC-tDDA; CE40	ME432321	0.34	0.24	0.50	1.75	1.65	1.52
PSICOSE	ME432456	0.41	0.14	0.40	1.74	1.61	1.71
Coumaric acid (isomer of 189, 194)	ME432316	0.88	0.92	0.57	1.30	1.81	0.52
ELAIDIC ACID	ME432594	0.84	0.62	0.69	1.77	1.57	0.51
Tripalmitin	ME432918	1.06	0.36	0.22	1.86	2.00	0.49
2-Aminoethanethiol	ME432198	0.68	0.57	0.67	1.77	2.04	0.27
Cerebroside	ME432920	0.53	0.51	0.42	1.73	2.19	0.63
C16 Lactosyl Ceramide (d18:1/16:0)	ME432922	0.68	0.55	0.31	2.60	1.05	0.82
Spermine	ME432460	0.52	0.56	0.43	1.97	1.76	0.76
Glycocyamine	ME432227	0.36	0.73	0.73	1.76	1.65	0.77
PYROGLUTAMIC ACID	ME432261	0.29	0.60	0.63	2.05	1.52	0.91
Adipoyl-carnitine; LC-tDDA; CE40	ME432621	0.44	0.36	0.83	2.13	1.04	1.19
h_128_methyl_1_testosterone	ME432656	0.22	0.81	0.88	2.07	1.06	0.95
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE	ME432297	0.65	1.47	0.39	0.10	3.21	0.18
LINOLENIC ACID	ME432584	1.07	0.79	0.71	0.32	2.83	0.28
Adenosine_Diphosphate	ME432823	0.34	0.45	0.15	0.90	2.88	1.28
L-Glutamic acid	ME432324	0.08	0.11	0.15	1.49	2.84	1.32
PC 17:0-20:3-d5_ISTD	ME432914	0.03	0.01	0.01	0.91	4.14	0.89
ANTHRANILATE	ME432233	0.12	0.55	0.24	1.03	3.37	0.69
Phytosphingosine (not validated, isomer of 1696)	ME432681	0.32	0.21	0.64	0.38	3.55	0.91
IS_PHENYLALANINE-2,3,4,5,6-D5	ME432379	0.35	0.16	1.87	0.04	1.75	1.83
Glyceryl trioleate	ME432924	0.02	0.17	0.38	0.14	1.53	3.76
Taurine; LC-tDDA; CE40	ME432249	0.07	0.19	0.20	0.99	1.33	3.21
Hypoxanthine	ME432286	0.18	0.05	0.03	0.32	2.49	2.92
Triacylglycerol 16:0-18:1-18:1	ME432923	0.11	0.10	0.27	0.14	2.51	2.87
N6-Succinyladenosine; AIF; CE30; MS2Dec	ME432765	0.02	0.01	0.01	0.00	3.13	2.82
Adenosine monophosphate (AMP)	ME432717	0.01	0.01	0.01	0.25	2.93	2.79
Daidzin	ME432834	0.02	0.01	0.02	0.26	2.92	2.78
Adipoyl-carnitine; LC-tDDA; CE20	ME432620	0.04	0.04	0.05	0.21	2.80	2.86
Flavin??adenine??dinucleotide	ME432913	0.00	0.00	0.00	0.26	2.81	2.92
Aniline	ME432207	0.03	0.09	0.17	0.21	2.76	2.75
Kynurenine	ME432471	0.14	0.13	0.11	0.06	2.82	2.75
BENZALDEHYDE	ME432217	0.52	0.10	0.42	0.06	2.50	2.41
L-Tryptophan	ME432462	0.32	0.22	0.15	0.10	3.11	2.09
METHYL INDOLE-3-ACETATE	ME432422	0.28	0.22	0.13	0.18	3.13	2.07
2-Naphthylamine	ME432302	0.38	0.29	0.27	0.25	2.85	1.96
1,4-Chrysenequinone	ME432538	0.26	0.34	0.26	0.22	2.83	2.08
Isoleucine	ME432272	0.34	0.31	0.27	0.19	2.73	2.16
4-Hydroxyquinoline	ME432300	1.37	0.21	0.81	0.10	1.78	1.72
NICOTINURIC ACID	ME432406	1.16	0.29	0.26	0.56	1.47	2.28
DErySphingosine	ME432647	0.36	0.36	0.65	0.96	1.91	1.76
L-Thyroxine	ME432909	0.34	0.49	0.68	1.02	1.45	2.03
GLYCINE	ME432196	0.46	0.15	0.99	0.48	2.05	1.85
TAG(50:1)	ME432921	0.35	0.23	0.83	0.51	2.02	2.04
2-Methylindole	ME432271	0.66	0.40	0.51	0.28	2.49	1.65
Pantothenate	ME432483	0.88	0.48	0.82	0.01	1.98	1.84
PHENYLETHANOLAMINE	ME432237	0.51	0.43	0.40	0.13	2.31	2.22
beta-Alanine	ME432206	0.68	0.48	0.50	0.22	2.14	1.98
N6-Threonylcarbamoyladenosine	ME432808	0.64	0.57	0.61	0.18	2.03	1.96

Factors:

F1	Source:Mouse feces \| MS2 CE:15V
F2	Source:Mouse feces \| MS2 CE:30V
F3	Source:Mouse feces \| MS2 CE:45V
F4	Source:Mouse liver \| MS2 CE:15V
F5	Source:Mouse liver \| MS2 CE:30V
F6	Source:Mouse liver \| MS2 CE:45V

Data matrix