Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Michigan Biomarkers for Refractory Depression (Bluebird) metabolomics pilot study (Study ST000775)

Reversed phase NEGATIVE ION MODE (Analysis AN001222)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12	F13	F14	F15	F16	F17	F18	F19	F20	F21	F22	F23	F24	F25	F26	F27	F28	F29	F30	F31	F32	F33
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	ME213348	0.83	0.57	0.58	0.64	NA	1.16	1.13	1.10	0.60	1.33	0.64	0.85	0.98	1.35	0.74	0.96	0.41	0.61	0.87	0.80	1.27	1.91	0.83	1.69	0.90	1.71	1.37	1.25	0.80	1.26	0.91	0.94	NA
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	ME213330	0.94	1.98	0.60	1.39	0.89	0.77	1.01	0.87	1.27	0.76	0.94	0.95	0.99	1.33	0.93	0.72	0.39	1.24	0.80	0.83	0.98	0.97	0.74	0.61	1.15	0.92	1.49	0.92	1.07	1.09	1.76	0.70	NA
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	ME213458	0.85	1.30	0.69	0.95	1.10	0.91	1.21	1.06	1.52	0.97	1.49	0.98	0.80	1.05	0.95	0.87	0.33	1.03	0.82	1.03	1.02	0.85	NA	NA	0.94	1.32	0.89	0.99	1.13	NA	1.06	0.88	NA
DIACETYL (CAS# 431-03-8); (M+HCOO)-	ME213388	0.34	3.19	0.30	1.62	NA	0.41	0.61	0.58	0.43	1.57	0.45	0.59	0.52	1.63	0.76	0.67	NA	NA	0.60	0.50	0.55	2.95	0.49	2.52	0.53	1.01	0.67	3.02	0.52	0.77	0.64	0.57	NA
D-ORNITHINE (CAS# 348-66-3); (M-H)-	ME213380	0.75	1.01	0.76	1.02	0.95	0.89	0.90	0.90	1.09	0.92	0.90	0.64	0.96	0.66	1.04	NA	0.32	1.19	0.44	1.04	1.14	1.48	0.74	1.96	1.17	1.29	1.10	1.34	1.39	0.99	1.00	1.01	NA
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	ME213403	0.79	0.96	0.71	0.74	1.16	1.16	1.14	1.14	1.06	1.18	1.14	1.18	0.90	1.14	0.96	0.99	0.31	0.96	0.82	1.12	1.16	1.04	0.89	1.07	1.08	1.25	0.93	1.19	0.59	1.15	1.04	1.06	NA
PALMITATE (CAS# 57-10-3); (M-H)-	ME213480	0.61	0.58	0.54	1.10	0.96	1.07	1.06	0.76	1.14	1.20	0.83	1.33	1.00	1.10	0.92	1.09	0.89	0.79	1.20	0.94	1.03	1.13	0.84	0.99	1.20	1.23	1.06	0.99	0.99	1.17	1.14	1.13	NA
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	ME213307	0.25	0.43	0.63	0.83	1.08	1.31	1.03	1.11	1.32	1.43	1.38	1.28	0.81	1.06	0.99	0.98	0.73	0.85	1.24	1.08	0.88	1.54	0.72	1.34	1.17	1.18	0.51	1.48	0.42	1.26	0.55	1.15	NA
NONANOATE (CAS# 112-05-0); (M-H)-	ME213470	0.45	NA	0.54	0.82	1.12	1.12	1.02	0.95	1.01	1.05	1.04	0.98	0.96	0.93	1.13	0.97	0.72	0.94	0.84	1.13	0.95	1.33	0.85	1.02	1.19	1.39	1.08	1.31	0.90	1.10	1.00	1.15	NA
ISOLEUCINE (CAS# 73-32-5); (M-H)-	ME213426	0.88	NA	0.74	0.86	1.29	1.21	1.17	1.20	1.05	1.32	NA	1.26	1.06	1.26	NA	1.13	0.30	0.87	0.89	0.84	1.12	1.11	1.05	1.33	0.99	0.39	0.54	1.23	0.53	1.37	NA	1.00	NA
ERUCIC ACID (CAS# 112-86-7); (M-H)-	ME213394	0.28	0.53	0.40	1.52	0.50	1.35	0.70	0.43	1.11	1.39	0.86	2.50	0.70	1.17	0.61	0.75	0.36	0.43	1.43	0.83	1.15	1.36	0.56	1.17	1.49	2.93	0.92	0.73	0.61	0.61	1.42	1.20	NA
PANTOTHENATE (CAS# 79-83-4); (M-H)-	ME213482	1.06	1.20	0.75	1.04	1.03	1.04	1.04	0.57	1.26	0.90	0.83	0.86	0.74	0.85	0.64	0.91	0.38	1.22	0.90	1.19	0.65	0.89	0.41	0.54	2.46	0.67	2.14	0.69	1.43	1.59	NA	1.08	NA
KYNURENINE (CAS# 343-65-7); (M-H)-	ME213427	1.00	1.57	0.98	1.50	1.21	0.81	1.29	1.04	0.78	1.28	0.64	1.18	0.78	1.28	0.91	1.09	0.25	0.64	0.83	1.00	1.08	0.58	0.87	NA	1.01	1.16	0.89	1.39	0.71	1.41	0.87	0.99	NA
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	ME213398	1.07	2.04	1.12	1.02	0.78	0.76	0.76	3.35	0.76	0.78	0.78	0.67	0.65	0.75	0.60	0.61	0.72	0.68	0.46	0.63	0.55	0.96	NA	NA	0.70	3.84	1.29	0.62	1.22	0.32	0.95	0.56	NA
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	ME213481	0.80	0.80	0.31	1.41	0.95	0.45	1.26	0.24	1.93	2.08	0.86	2.12	0.86	0.96	0.40	0.90	0.78	0.73	1.69	0.83	0.58	0.64	0.42	0.80	1.52	1.86	1.37	0.93	0.75	0.81	1.08	0.86	NA
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	ME213328	0.68	1.40	0.54	0.97	1.07	NA	1.25	NA	0.50	0.98	0.67	NA	NA	NA	NA	0.96	0.29	0.69	1.11	0.97	0.68	1.12	0.82	NA	1.10	2.35	1.13	1.91	0.68	1.30	NA	0.83	NA
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	ME213345	1.25	1.31	0.40	0.99	1.26	1.16	1.19	0.56	1.07	0.66	0.99	1.03	0.89	1.26	0.84	NA	NA	0.73	0.34	1.28	0.87	0.28	0.71	0.86	1.28	2.70	1.34	1.39	0.85	0.47	1.12	0.90	NA
DECANOATE (CAS# 334-48-5); (M-H)-	ME213381	0.28	0.51	0.68	0.81	1.46	1.18	1.19	1.10	0.80	1.77	0.85	1.01	0.78	0.95	0.80	1.03	0.62	0.66	1.00	0.89	0.84	1.71	0.79	1.22	1.21	1.36	1.25	1.14	0.81	1.21	0.92	1.17	NA
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	ME213323	1.25	1.31	0.40	0.99	1.26	1.16	1.19	0.56	1.07	0.66	0.99	1.03	0.89	1.26	0.84	NA	NA	0.73	0.34	1.28	0.87	0.28	0.71	0.86	1.28	2.70	1.34	1.39	0.85	0.47	1.12	0.90	NA
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	ME213406	NA	1.58	0.96	0.98	NA	NA	NA	0.82	1.39	1.17	1.07	NA	NA	NA	NA	NA	0.52	1.11	0.71	0.98	0.93	1.06	0.81	NA	0.69	NA	1.15	1.17	0.73	1.11	0.94	1.11	NA
ARACHIDONATE (CAS# 506-32-1); (M-H)-	ME213352	1.01	1.01	0.55	0.91	1.01	0.97	1.02	1.10	1.03	0.98	0.86	0.94	0.91	1.20	0.97	1.06	0.42	0.54	1.05	0.78	1.13	1.17	0.78	1.05	1.06	1.49	1.37	1.61	0.53	1.11	1.05	1.35	NA
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	ME213317	0.82	1.28	0.72	1.02	0.99	1.00	0.49	1.03	0.90	1.07	0.50	0.84	0.80	0.91	0.70	1.04	0.13	0.68	0.99	0.92	1.23	1.21	0.77	2.15	0.90	2.02	1.16	1.10	1.07	1.00	1.25	1.29	NA
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	ME213387	NA	1.55	NA	1.03	1.22	NA	1.61	1.05	0.84	NA	0.65	0.66	0.90	NA	0.89	0.34	0.09	0.86	0.48	0.94	1.29	1.37	1.10	0.81	1.51	1.14	1.13	NA	1.25	1.16	0.96	1.16	NA
NORLEUCINE (CAS# 327-57-1); (M-H)-	ME213471	0.88	NA	0.74	0.86	1.29	1.21	1.17	1.20	1.06	1.32	NA	1.26	1.06	1.26	NA	1.13	0.30	0.87	0.89	0.84	1.12	1.12	1.05	1.32	1.00	0.39	0.54	1.23	0.53	1.37	NA	1.00	NA
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	ME213314	1.25	1.32	0.40	1.00	1.28	1.17	1.22	0.56	1.08	0.67	0.93	1.04	0.90	1.10	0.91	NA	NA	0.74	0.35	1.30	0.88	0.35	0.72	0.72	1.29	2.73	1.36	1.34	0.86	0.48	1.21	0.83	NA
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)-	ME213298	1.37	0.91	1.41	0.99	NA	1.00	0.12	NA	NA	1.35	NA	1.24	1.00	NA	0.87	NA	0.58	0.80	NA	1.14	0.95	NA	1.01	NA	NA	1.11	0.72	NA	0.92	1.31	NA	1.22	NA
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	ME213331	2.14	0.14	1.28	0.31	0.31	NA	3.44	NA	0.22	8.98	0.45	0.13	0.21	0.47	NA	0.26	NA	0.27	0.23	0.21	0.87	0.16	2.46	NA	NA	0.30	0.21	0.25	0.79	0.40	1.34	0.15	NA
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	ME213311	3.02	1.08	NA	NA	1.61	1.27	0.85	NA	0.48	0.49	0.87	0.61	0.90	1.28	NA	0.52	NA	0.58	1.19	1.01	0.69	1.35	1.29	1.63	0.85	0.68	1.46	0.76	NA	0.60	0.33	0.58	NA
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	ME213318	0.93	1.97	0.59	1.38	0.88	0.79	1.09	0.86	1.27	0.75	0.83	1.02	1.00	1.30	0.91	0.73	0.41	1.25	0.76	0.83	0.97	0.94	0.76	0.60	1.14	1.02	1.44	0.91	1.12	1.11	1.75	0.72	NA
GLUTAMINE (CAS# 56-85-9); (M-H)-	ME213409	0.87	0.73	0.80	0.64	1.17	1.10	1.12	1.18	NA	1.03	1.05	0.97	1.02	0.96	1.04	0.76	0.56	1.05	0.68	1.02	0.86	1.81	0.89	1.74	0.92	1.20	0.88	1.26	0.72	1.07	0.96	0.95	NA
LYSINE (CAS# 56-87-1); (M-H)-	ME213443	NA	NA	2.74	NA	0.22	0.21	0.23	NA	NA	NA	NA	0.15	NA	0.31	NA	3.40	2.52	NA	1.94	0.19	0.20	NA	3.25	0.32	2.25	0.42	0.24	0.21	0.24	0.63	NA	0.32	NA
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]	ME213476	1.49	1.32	1.59	0.94	1.36	1.38	1.33	1.34	1.28	NA	NA	NA	0.85	0.65	NA	NA	NA	NA	NA	NA	0.74	0.96	0.67	0.91	NA	0.64	0.81	0.95	0.30	NA	0.49	NA	NA
CORTISOL (CAS# 50-23-7); (M+CL)-	ME213371	0.52	0.76	0.55	0.49	0.73	1.14	1.23	1.04	0.51	0.33	0.96	0.80	1.03	NA	0.76	0.69	0.30	0.51	1.77	0.73	0.80	1.10	0.90	1.48	1.48	2.51	0.99	1.23	0.75	1.86	1.85	1.19	NA
GLUTARATE (CAS# 110-94-1); (M-H)-	ME213410	0.34	3.19	0.30	1.62	NA	0.41	0.61	0.58	0.43	1.57	0.45	0.59	0.52	1.63	0.76	0.67	NA	NA	0.60	0.50	0.55	2.95	0.49	2.52	0.53	1.01	0.67	3.02	0.52	0.77	0.64	0.57	NA
N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)-	ME213465	0.47	0.66	0.38	NA	1.90	0.82	1.28	1.14	1.57	0.77	2.56	NA	0.22	0.64	0.30	0.29	0.29	1.21	NA	1.79	1.39	NA	2.40	NA	0.92	0.69	1.09	0.84	0.49	NA	0.89	NA	NA
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	ME213452	1.25	1.31	0.40	0.99	1.26	1.16	1.19	0.56	1.07	0.66	0.99	1.03	0.89	1.26	0.85	NA	NA	0.73	0.34	1.28	0.87	0.28	0.71	0.86	1.28	2.70	1.34	1.39	0.85	0.47	1.12	0.90	NA
CORTISONE (CAS# 53-06-5); (M+HCOO)-	ME213374	0.55	0.47	0.52	0.51	0.95	1.44	1.05	1.50	0.76	0.62	0.92	1.28	1.04	NA	0.96	1.04	0.40	0.72	1.35	1.18	0.87	1.12	0.76	1.29	1.27	1.52	0.93	1.36	0.57	1.53	1.06	1.46	NA
L-GULONATE (CAS# 6322-07-2); (M-H)-	ME213431	NA	1.57	0.97	1.03	NA	NA	NA	0.82	1.40	1.16	1.06	NA	NA	NA	NA	NA	0.52	1.11	0.72	0.99	0.92	1.06	0.81	NA	0.70	NA	1.15	1.16	0.73	1.10	0.93	1.10	NA
LEUCINE (CAS# 328-39-2); (M-H)-	ME213439	0.88	NA	0.74	0.86	1.29	1.21	1.17	1.20	1.05	1.32	NA	1.26	1.06	1.26	NA	1.13	0.30	0.87	0.89	0.84	1.12	1.11	1.05	1.33	0.99	0.39	0.54	1.23	0.53	1.37	NA	1.00	NA
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	ME213306	NA	1.12	0.57	NA	1.08	1.10	1.80	NA	NA	NA	0.79	0.73	0.82	NA	0.71	NA	NA	NA	0.75	NA	0.77	NA	1.74	NA	NA	0.94	NA	NA	0.87	0.79	2.01	0.41	NA
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	ME213364	0.73	0.67	0.49	1.17	0.88	0.94	0.99	0.61	1.24	1.23	0.83	1.43	1.08	1.11	0.85	1.09	0.79	0.77	1.19	0.97	1.03	0.79	0.91	0.79	1.17	1.75	1.13	0.85	1.14	1.00	1.30	1.11	NA
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	ME213310	0.25	0.84	0.43	1.30	0.80	1.23	0.57	1.23	1.23	1.96	2.05	1.17	0.57	1.29	0.78	0.72	0.24	0.41	0.94	0.95	0.63	2.19	0.37	1.33	1.08	0.94	NA	2.87	0.27	0.78	0.70	0.92	NA
INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)-	ME213424	0.92	0.90	0.84	1.15	0.96	1.01	0.96	0.93	0.67	NA	NA	NA	NA	0.67	1.18	NA	0.77	1.19	0.94	1.06	1.03	NA	1.22	0.81	1.27	1.19	1.16	NA	1.16	1.00	NA	NA	NA
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	ME213308	0.25	0.42	0.67	0.83	1.02	1.28	0.98	1.02	1.35	1.49	1.46	1.42	0.87	1.11	1.07	1.04	0.73	0.90	1.30	1.09	0.86	1.63	0.77	1.43	1.13	1.09	0.45	1.36	0.34	1.04	0.45	1.14	NA
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	ME213402	0.80	0.94	0.74	0.87	1.09	1.19	1.15	1.04	1.04	1.18	1.11	1.14	0.84	1.06	0.89	0.92	0.29	0.94	0.80	1.07	1.10	0.97	0.91	1.05	1.11	1.24	0.97	1.12	0.59	1.35	1.26	1.21	NA
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	ME213421	0.44	NA	0.42	0.63	2.08	1.04	2.33	0.92	NA	0.47	1.06	0.78	NA	0.52	0.91	1.14	NA	0.46	0.23	0.92	0.75	0.82	1.89	NA	0.83	0.75	1.36	1.09	0.87	2.10	1.30	0.91	NA
PARAXANTHINE (CAS# 611-59-6); (M-H)-	ME213483	0.18	0.68	0.18	0.57	1.69	0.01	1.32	0.01	0.14	1.31	0.15	0.30	NA	0.09	0.08	0.08	0.24	0.29	0.60	0.30	0.49	NA	0.89	10.16	0.01	0.03	8.72	0.47	0.45	0.02	0.44	0.09	NA
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	ME213430	0.81	1.11	0.90	0.65	0.97	0.90	0.98	0.84	0.69	1.32	1.20	1.12	0.60	1.49	0.89	0.81	NA	1.17	0.77	0.94	0.40	1.28	0.78	1.20	0.62	0.95	1.13	1.51	0.72	1.58	1.41	1.28	NA
OLEIC ACID (CAS# 112-80-1); (M-H)-	ME213472	0.73	0.67	0.49	1.17	0.88	0.94	0.99	0.61	1.24	1.23	0.83	1.44	1.08	1.11	0.85	1.09	0.79	0.77	1.19	0.97	1.03	0.79	0.91	0.79	1.17	1.74	1.13	0.85	1.14	1.00	1.30	1.11	NA
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	ME213434	2.88	1.03	NA	NA	1.54	1.41	0.81	NA	0.86	0.47	0.83	0.58	1.21	1.22	NA	0.50	NA	0.55	1.12	0.96	0.66	1.28	1.23	1.55	0.81	0.64	1.39	0.72	NA	0.84	0.31	0.56	NA
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	ME213399	0.34	3.19	0.30	1.62	NA	0.41	0.61	0.58	0.43	1.57	0.45	0.59	0.52	1.63	0.76	0.67	NA	NA	0.60	0.50	0.55	2.95	0.49	2.52	0.53	1.01	0.67	3.02	0.52	0.77	0.64	0.57	NA
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	ME213401	0.55	0.71	NA	0.87	1.03	1.12	1.17	1.15	1.11	1.13	1.22	1.32	NA	1.14	0.86	0.78	NA	0.82	0.55	1.16	1.23	1.24	0.57	1.03	0.99	1.37	0.89	1.06	NA	1.06	0.92	0.96	NA
LAURIC ACID (CAS# 143-07-7); (M-H)-	ME213438	0.43	0.75	0.51	0.93	1.20	1.01	1.15	0.72	1.30	2.08	0.93	1.31	0.76	0.88	0.70	0.84	0.52	0.81	0.81	1.07	0.75	1.12	0.74	0.96	1.22	1.16	1.15	1.18	0.83	1.52	1.10	1.58	NA
ISOCITRATE (CAS# 320-77-4); (M-H)-	ME213425	0.86	0.89	1.25	0.92	1.13	1.07	1.14	1.10	0.88	0.96	0.93	1.12	0.92	0.81	0.95	0.83	0.06	0.89	0.96	1.13	0.84	1.04	0.94	0.92	0.91	1.41	1.30	0.99	1.63	1.06	1.28	0.87	NA
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	ME213473	0.76	0.90	0.83	1.03	1.16	0.93	0.80	1.03	0.72	1.06	0.94	0.88	0.89	0.99	1.20	0.92	1.22	0.84	0.95	1.33	1.25	0.87	1.08	1.09	1.24	1.15	0.80	0.84	0.75	1.20	1.09	1.24	NA
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	ME213334	0.66	0.89	0.47	0.69	1.16	1.08	1.09	1.10	1.02	1.13	1.17	1.09	0.97	1.29	0.95	1.01	0.34	1.00	0.91	1.18	1.12	1.13	0.96	1.11	1.10	1.16	0.99	1.19	0.59	1.15	1.14	1.15	NA
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	ME213347	0.85	1.23	0.60	0.99	0.92	0.95	1.04	1.02	0.93	0.99	0.81	0.72	0.78	0.75	0.69	1.06	0.12	0.68	0.98	0.89	1.21	1.19	0.77	2.11	0.89	1.99	1.39	1.08	0.96	1.18	1.19	1.02	NA
CORTISONE (CAS# 53-06-5); (M+CL)-	ME213373	0.47	0.42	0.43	0.48	1.05	1.43	1.04	1.59	0.71	0.58	0.93	1.11	1.02	NA	0.96	1.08	0.35	0.61	1.16	1.05	0.86	1.10	0.78	1.20	1.28	1.52	1.00	1.40	0.62	1.99	1.22	1.54	NA
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	ME213440	0.24	0.39	0.47	0.76	1.24	1.72	1.23	1.02	1.49	0.76	0.80	0.77	1.12	1.07	1.18	1.12	0.77	0.85	1.52	1.06	1.04	1.03	1.09	1.02	0.84	0.74	0.98	0.73	0.97	1.11	1.49	1.37	NA
AZELAIC ACID (CAS# 123-99-9); (M-H)-	ME213353	0.76	0.78	0.75	0.78	1.01	1.02	1.08	0.96	0.92	1.05	0.75	1.04	0.85	2.26	1.22	0.87	0.45	0.81	0.88	1.19	0.96	1.03	0.74	1.04	0.92	1.46	1.17	1.08	0.88	1.21	1.12	0.94	NA
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	ME213370	NA	1.19	0.61	0.48	1.15	1.17	1.91	NA	NA	NA	0.84	0.78	0.88	NA	0.76	NA	NA	NA	0.50	NA	0.55	NA	1.85	NA	NA	1.00	NA	NA	0.93	0.84	2.14	0.44	NA
L-HISTIDINE (CAS# 71-00-1); (M-H)-	ME213432	0.97	0.88	0.87	0.81	1.33	0.90	1.41	0.98	1.08	1.06	1.01	0.94	0.95	0.95	1.11	0.77	0.47	1.06	0.89	1.05	1.12	0.89	0.87	1.20	1.19	1.17	0.79	1.28	0.84	1.15	1.13	0.89	NA
LINOLEATE (CAS# 60-33-3); (M-H)-	ME213441	0.69	0.76	0.59	1.22	0.90	1.16	1.03	0.70	1.22	1.21	0.82	1.32	1.10	1.12	0.91	1.19	0.67	0.87	1.12	1.04	0.97	0.65	0.86	0.73	1.05	1.44	1.07	0.82	1.26	0.99	1.39	1.12	NA
BEHENIC ACID (CAS# 112-85-6); (M-H)-	ME213354	0.16	0.46	0.49	0.82	1.00	1.58	0.88	0.95	1.73	1.06	0.88	1.07	0.76	1.28	0.96	1.06	0.43	0.58	2.25	0.90	0.87	1.28	0.85	1.05	1.16	1.22	0.63	1.00	0.64	0.89	1.40	1.69	NA
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	ME213389	0.62	0.43	0.33	0.51	1.23	0.91	1.30	0.55	1.17	0.95	1.03	1.14	0.85	0.72	1.10	0.62	0.31	0.48	0.94	0.71	0.88	1.19	0.60	0.63	2.14	1.90	2.31	1.22	0.68	1.34	1.77	1.45	NA
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	ME213461	0.76	0.76	0.60	NA	0.72	0.66	0.85	0.68	1.29	NA	0.73	0.61	0.30	NA	NA	0.36	NA	0.47	0.64	0.31	0.69	NA	0.74	3.07	NA	0.93	NA	0.81	5.01	NA	NA	NA	NA
3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)-	ME213325	1.52	0.96	0.56	0.95	8.12	0.15	3.08	0.28	0.38	1.38	0.39	NA	NA	NA	0.10	NA	NA	0.61	0.04	0.85	0.15	0.06	0.37	0.11	0.11	0.46	3.35	1.89	0.62	0.04	0.33	0.15	NA
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	ME213378	NA	1.56	0.96	1.02	NA	NA	NA	0.81	1.39	1.16	1.05	NA	NA	NA	NA	NA	0.51	1.10	0.72	0.98	0.91	1.05	NA	NA	0.69	NA	1.13	1.15	0.72	1.09	0.92	1.09	NA
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	ME213395	0.18	1.10	NA	0.69	0.98	0.61	1.45	0.48	NA	1.04	NA	0.69	0.64	0.65	NA	NA	0.08	1.13	NA	1.35	4.01	0.92	3.03	NA	0.72	0.70	0.58	1.33	0.69	0.67	1.15	0.14	NA
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	ME213363	0.73	0.86	1.68	0.94	0.94	0.81	0.94	0.71	0.70	1.18	0.88	1.55	0.61	0.88	0.69	1.04	1.00	0.60	1.63	0.74	0.84	1.13	1.18	1.14	0.89	1.83	1.16	0.92	0.93	1.11	0.89	0.90	NA
CITRAMALATE (CAS# 2306-22-1); (M-H)-	ME213367	0.74	2.94	0.82	1.24	0.36	NA	0.49	NA	0.75	1.33	0.75	0.94	NA	1.68	NA	1.06	0.28	NA	1.56	NA	NA	0.76	0.49	0.91	NA	0.75	0.89	1.87	0.42	1.17	0.77	1.01	NA
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	ME213393	0.76	0.97	0.65	0.91	1.19	1.16	1.17	1.14	1.05	1.19	1.15	1.17	0.90	1.13	0.95	0.97	0.28	0.91	0.80	1.12	1.13	1.03	0.87	1.05	1.06	1.20	0.93	1.16	0.61	1.14	1.14	1.10	NA
L-ARGININE (CAS# 74-79-3); (M-H)-	ME213428	NA	NA	NA	NA	NA	0.90	0.83	1.38	1.06	0.83	0.91	NA	0.96	NA	1.05	1.11	NA	NA	0.79	NA	0.76	NA	NA	1.47	1.11	NA	1.16	1.12	0.59	0.98	NA	NA	NA
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	ME213383	1.73	NA	0.40	0.40	0.65	0.80	0.78	0.98	0.65	0.85	0.55	0.51	1.46	1.21	0.71	0.88	0.21	0.74	0.92	1.03	1.38	2.25	0.88	1.36	1.10	1.73	2.82	1.06	0.16	0.82	NA	0.99	NA
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	ME213436	0.75	0.91	0.69	0.75	0.92	1.13	1.06	1.07	1.05	1.16	1.12	1.18	0.93	1.20	1.00	1.09	0.35	0.94	0.82	1.15	1.19	1.10	1.00	NA	1.15	1.20	1.02	1.19	0.70	1.12	1.15	0.93	NA
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	ME213415	NA	0.23	0.27	0.79	1.07	1.44	1.03	0.91	1.57	1.26	1.09	1.26	0.88	1.46	1.00	1.01	0.71	0.75	1.25	0.84	1.00	1.50	0.83	1.20	1.01	0.88	0.51	1.15	0.75	1.10	0.95	1.29	NA
HIPPURATE (CAS# 495-69-2); (M-H)-	ME213416	0.26	1.44	0.38	0.13	0.36	0.39	0.25	0.19	1.12	1.44	1.57	0.16	0.50	0.18	0.32	0.18	0.20	0.68	0.43	0.94	0.54	0.47	12.15	0.43	0.75	0.96	0.94	1.33	0.61	0.83	0.80	1.06	NA
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-	ME213327	1.44	1.55	0.95	1.04	1.62	2.80	2.08	2.11	0.43	1.46	0.50	1.44	1.25	0.90	1.13	2.28	0.25	0.74	1.06	0.85	0.16	0.01	0.20	0.01	0.19	0.46	0.33	0.29	1.55	0.14	2.66	0.13	NA
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	ME213377	NA	1.56	0.97	0.97	NA	NA	NA	0.81	1.37	1.14	1.06	NA	NA	NA	NA	NA	0.51	1.09	0.72	0.98	0.92	1.05	NA	NA	0.69	NA	1.14	1.16	0.73	1.09	0.93	1.10	NA
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	ME213315	NA	NA	0.17	NA	0.86	0.90	NA	NA	0.70	1.26	1.22	NA	NA	1.24	NA	0.74	NA	1.04	0.67	1.33	1.12	1.52	1.42	0.16	1.22	0.98	NA	1.48	NA	NA	NA	NA	NA
BILIVERDIN (CAS# 114-25-0); (M-H)-	ME213357	0.52	0.94	NA	1.27	NA	0.97	0.90	1.68	NA	0.77	NA	0.90	NA	0.55	0.53	0.38	NA	NA	NA	0.52	1.22	NA	0.50	1.27	1.34	1.99	2.53	0.81	0.89	NA	0.60	0.91	NA
CHOLATE (CAS# 81-25-4); (M-H)-	ME213361	NA	0.06	1.42	0.27	NA	0.18	0.12	0.21	1.11	0.59	4.87	0.58	1.24	0.14	5.64	0.35	0.05	NA	4.49	0.09	NA	0.08	3.63	0.14	NA	0.13	0.12	0.42	0.03	0.52	0.12	0.37	NA
CITRATE (CAS# 77-92-9); (M-H)-	ME213368	0.82	0.87	1.22	0.90	1.11	1.06	1.11	1.08	0.93	0.99	1.00	1.08	0.98	0.87	0.89	0.88	0.51	0.87	0.89	1.11	0.90	0.92	1.03	0.90	1.00	1.34	1.06	0.98	1.59	1.09	1.14	0.88	NA
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	ME213453	0.50	0.63	0.42	1.14	1.08	0.97	1.05	0.56	1.27	1.93	0.75	1.68	0.84	1.04	0.61	0.96	0.55	0.73	1.14	0.87	0.74	1.06	0.62	0.92	1.28	1.55	1.14	1.13	0.80	1.37	1.15	1.52	NA
METHYLMALONATE (CAS# 516-05-2); (M-H)-	ME213450	0.83	0.98	0.78	0.69	1.33	0.98	1.23	1.08	0.88	1.17	0.84	1.01	0.80	1.44	0.83	0.94	0.37	0.73	0.91	0.95	1.05	1.00	1.06	1.07	1.13	1.02	1.25	1.48	1.05	1.19	1.13	0.79	NA
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	ME213340	0.83	0.65	0.76	1.16	0.99	NA	NA	0.92	NA	0.97	0.72	NA	0.88	NA	0.95	NA	0.31	NA	1.03	1.28	0.65	1.41	0.69	1.25	1.04	NA	1.47	1.93	0.99	1.28	0.92	0.94	NA
NERVONIC ACID (CAS# 506-37-6); (M-H)-	ME213468	0.37	0.65	0.44	1.23	0.91	1.31	1.14	0.68	0.86	1.05	0.80	1.72	0.92	1.70	0.83	1.21	0.51	0.50	1.17	1.10	1.26	1.15	0.87	1.24	0.91	1.59	0.86	0.85	0.63	0.76	1.65	1.12	NA
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	ME213365	0.81	0.92	0.62	0.83	1.03	1.06	1.05	1.06	1.00	1.06	1.09	1.07	0.99	1.08	0.99	1.04	0.47	1.00	0.88	1.10	1.08	1.06	0.94	1.08	1.15	1.13	1.05	1.14	0.80	1.16	1.15	1.13	NA
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	ME213455	0.76	NA	0.34	NA	0.92	NA	1.08	NA	NA	NA	NA	0.62	NA	0.96	1.18	NA	NA	NA	0.42	NA	0.47	0.91	0.50	2.17	NA	NA	NA	1.46	2.65	0.91	0.77	0.89	NA
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	ME213333	0.68	0.72	0.79	0.56	1.01	1.44	1.10	0.90	0.71	1.16	0.83	1.19	1.09	1.42	1.15	1.12	0.40	0.64	1.20	0.80	1.20	1.45	0.91	1.87	0.86	0.91	0.68	1.31	0.67	1.21	1.12	0.90	NA
BENZOATE (CAS# 65-85-0); (M-H)-	ME213355	0.93	1.98	0.60	1.39	0.89	0.77	1.01	0.87	1.27	0.76	0.93	0.95	0.99	1.33	0.93	0.71	0.39	1.24	0.79	0.83	0.98	0.96	0.74	0.66	1.15	0.92	1.49	0.92	1.07	1.09	1.76	0.70	NA
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	ME213316	0.74	1.06	0.90	0.74	1.28	1.10	1.26	1.19	0.82	1.64	0.84	1.20	0.59	1.23	0.65	1.01	0.32	0.85	1.03	0.83	1.22	1.19	0.94	1.87	0.88	0.98	0.84	1.13	0.62	1.22	1.06	0.78	NA
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	ME213366	0.87	1.00	0.67	0.86	1.03	1.03	1.07	1.09	1.03	1.09	1.11	1.12	1.00	1.12	1.03	1.05	0.47	0.98	0.90	1.13	1.12	1.09	0.97	1.07	1.12	1.10	0.99	1.09	0.72	1.04	1.06	1.00	NA
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	ME213351	0.23	0.42	0.32	1.00	1.00	1.55	0.94	0.71	1.39	1.34	0.86	1.23	0.90	1.18	0.82	0.93	0.44	0.58	1.23	0.92	1.18	1.38	0.78	1.10	1.13	1.89	0.87	0.85	0.86	0.88	1.79	1.27	NA
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	ME213335	0.84	0.98	0.66	0.80	0.99	0.94	0.92	0.98	0.84	0.96	0.93	1.24	2.69	1.04	0.87	0.93	0.29	0.93	0.86	1.09	1.04	1.12	0.82	1.08	1.06	1.12	1.01	1.16	0.59	1.15	1.06	1.02	NA
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	ME213396	NA	1.06	0.66	0.81	0.56	0.96	0.76	1.01	0.88	0.93	1.09	1.11	0.97	1.17	0.99	1.18	0.21	0.84	NA	1.07	0.91	1.39	1.10	1.31	0.91	1.27	1.19	1.13	NA	1.28	1.16	1.07	NA
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	ME213417	1.59	0.96	0.99	0.97	0.78	1.03	1.00	1.08	1.04	0.99	1.73	0.96	0.96	0.99	1.03	0.96	0.70	1.29	0.93	0.96	0.97	0.79	0.71	0.73	0.97	0.87	0.44	1.72	0.94	1.06	0.93	0.95	NA
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	ME213312	1.37	1.84	0.85	1.36	1.39	1.69	1.66	0.96	0.89	0.04	1.06	0.04	1.25	0.82	1.50	0.04	1.12	1.32	0.04	1.40	0.67	0.23	0.82	0.11	1.59	1.35	1.70	0.85	1.42	0.07	0.92	1.64	NA
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	ME213404	0.85	NA	1.27	0.93	1.15	1.10	NA	NA	0.96	1.02	1.03	1.12	1.02	NA	0.92	0.91	NA	0.90	0.92	NA	0.93	NA	1.07	NA	NA	NA	NA	NA	NA	NA	NA	0.91	NA
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	ME213382	0.62	NA	NA	0.71	1.08	1.02	1.13	1.13	0.89	1.44	1.08	1.41	0.74	NA	0.92	NA	0.06	0.91	0.22	1.21	0.69	1.30	0.21	1.32	0.90	2.10	NA	1.37	NA	1.22	1.36	0.96	NA
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	ME213301	1.02	1.41	0.58	1.09	1.05	0.89	1.07	0.89	0.80	1.22	0.63	0.90	0.86	1.02	0.54	0.91	0.29	1.10	0.85	1.17	1.04	1.08	0.91	0.73	1.19	1.55	1.45	1.51	1.00	1.10	1.24	0.90	NA
1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)-	ME213303	2.01	1.27	0.75	0.32	10.77	0.20	0.05	0.38	0.13	0.05	0.10	0.04	NA	NA	0.13	NA	0.04	0.61	0.25	1.12	0.55	0.08	1.04	0.15	0.14	0.57	4.45	2.51	0.60	0.06	0.44	0.20	NA
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	ME213454	0.38	0.96	0.30	1.27	1.19	0.53	1.38	0.22	2.98	3.87	1.18	2.70	0.60	0.74	0.32	0.75	0.54	1.11	1.20	0.85	0.34	0.93	0.34	0.62	1.36	1.03	0.95	1.08	0.36	0.70	0.57	0.63	NA
CATECHOL (CAS# 120-80-9); (M-H)-	ME213358	0.69	1.01	0.51	0.29	2.78	0.66	3.64	0.66	1.51	1.30	1.53	0.26	0.51	0.63	0.22	0.46	0.13	0.99	0.29	0.95	0.45	0.54	1.02	NA	0.92	0.85	0.68	2.88	0.81	1.32	1.42	1.10	NA
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	ME213349	0.65	0.61	0.62	1.16	1.02	1.05	1.00	0.73	1.07	1.18	0.83	1.21	1.05	1.09	0.93	1.14	0.91	0.82	1.16	0.95	1.04	1.11	0.86	0.99	1.15	1.17	1.12	1.00	1.01	1.14	1.12	1.13	NA
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	ME213407	1.07	2.04	0.78	1.02	0.78	0.75	0.76	3.35	0.76	0.89	0.78	0.67	0.65	0.75	0.60	0.61	0.72	0.68	0.46	0.63	0.55	0.96	NA	NA	0.70	3.84	1.29	0.62	1.22	0.57	0.95	0.55	NA
CITRULLINE (CAS# 372-75-8); (M-H)-	ME213369	0.52	NA	0.69	0.70	1.04	0.92	1.18	1.03	1.05	0.84	0.72	0.68	0.73	0.56	0.95	NA	0.34	1.00	0.64	1.13	0.68	1.85	0.94	2.50	1.08	1.33	1.16	1.60	NA	1.12	0.98	1.03	NA
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	ME213414	0.58	0.50	0.30	1.42	0.86	1.27	1.13	0.56	1.06	1.48	0.92	1.49	1.11	1.12	1.19	1.30	0.41	0.47	0.84	1.04	1.26	0.92	0.60	0.73	1.27	1.82	1.29	0.80	0.92	1.53	0.33	1.50	NA
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-	ME213305	NA	NA	0.72	0.80	1.43	NA	0.93	NA	0.91	1.01	0.85	NA	NA	1.04	1.05	0.76	0.80	0.74	0.75	1.13	0.89	0.84	NA	0.98	0.83	1.19	NA	1.36	NA	1.98	1.12	0.88	NA
CORTISOL (CAS# 50-23-7); (M+HCOO)-	ME213372	0.63	0.85	0.63	0.55	0.79	1.14	1.26	1.06	0.56	0.36	1.06	0.86	1.12	0.27	0.81	0.74	0.34	0.62	1.92	0.76	0.85	1.19	0.98	1.50	1.46	2.45	0.96	1.20	0.73	1.66	1.59	1.10	NA
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	ME213392	0.70	0.85	0.59	0.93	1.18	1.21	1.22	1.11	1.10	1.06	1.05	1.07	0.89	1.08	0.89	0.86	0.27	0.85	0.77	1.06	1.09	0.92	0.83	1.09	1.13	1.26	0.99	1.33	0.71	1.31	1.39	1.21	NA
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	ME213313	0.93	0.58	0.57	0.66	0.68	0.76	1.16	1.12	0.62	1.36	0.66	0.88	1.01	1.38	0.76	0.98	0.40	0.60	0.89	0.83	1.30	1.93	0.82	1.73	0.93	1.75	1.40	1.29	0.82	1.29	0.94	0.96	NA
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	ME213385	0.30	0.46	1.06	0.33	2.31	1.58	0.96	0.61	0.92	NA	1.21	NA	0.72	0.74	0.45	0.40	0.30	0.62	1.56	NA	0.27	0.80	2.63	0.66	1.13	0.16	2.20	1.39	0.16	2.75	0.39	1.93	NA
L-ORNITHINE (CAS# 70-26-8); (M-H)-	ME213433	0.75	1.01	0.76	1.02	0.95	0.89	0.90	0.90	1.09	0.92	0.90	0.64	0.96	0.66	1.04	NA	0.32	1.19	0.44	1.04	1.14	1.48	0.74	1.96	1.17	1.29	1.10	1.34	1.39	0.99	1.00	1.01	NA
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	ME213456	0.76	0.59	0.66	0.90	1.13	1.09	1.07	1.12	2.55	0.50	0.89	NA	0.66	1.19	0.80	1.08	NA	0.90	0.60	0.98	0.94	1.16	0.89	1.05	0.92	1.46	1.01	1.00	0.99	1.10	0.97	NA	NA
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	ME213375	0.76	0.78	0.75	0.78	1.02	1.03	1.08	0.96	0.92	1.05	0.75	1.06	0.86	2.26	1.22	0.87	0.45	0.75	0.88	1.19	0.96	1.04	0.74	1.05	0.92	1.46	1.17	1.08	0.88	1.21	1.12	0.94	NA
D-LYXOSE (CAS# 1114-34-7); (M-H)-	ME213379	0.72	1.71	0.54	1.03	1.35	0.86	1.10	0.93	1.23	1.04	0.91	0.87	0.55	1.31	0.54	0.80	0.14	1.09	0.74	1.56	0.83	1.32	0.85	1.32	0.78	1.34	1.06	NA	0.62	1.45	1.07	1.33	NA
MALATE (CAS# 97-67-6); (M-H)-	ME213444	NA	NA	NA	NA	0.51	0.61	1.57	NA	NA	0.77	NA	1.15	0.70	NA	0.68	NA	0.52	0.86	1.16	NA	0.45	NA	0.83	1.65	NA	1.16	NA	1.63	NA	1.63	0.96	1.16	NA
MANDELIC ACID (CAS# 611-71-2); (M-H)-	ME213446	8.56	0.02	0.52	0.22	0.11	0.07	9.45	0.04	0.03	8.66	0.09	0.04	0.04	0.06	0.04	0.08	0.03	0.04	0.04	0.06	0.14	0.04	0.39	0.04	NA	0.06	NA	0.08	0.82	0.05	0.15	0.04	NA
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	ME213400	0.04	0.62	0.63	1.18	1.03	1.07	1.02	0.74	1.09	1.20	0.84	1.23	1.07	1.10	0.94	1.16	0.92	0.84	1.18	0.97	1.06	1.13	0.88	1.01	1.17	1.19	1.14	1.01	1.03	1.17	1.19	1.15	NA
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	ME213391	0.73	0.67	0.49	1.17	0.88	0.94	0.99	0.61	1.24	1.23	0.83	1.43	1.08	1.11	0.85	1.09	0.79	0.77	1.19	0.97	1.03	0.79	0.91	0.79	1.17	1.75	1.13	0.85	1.14	1.00	1.30	1.11	NA
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	ME213463	1.05	1.00	0.88	NA	0.96	0.73	0.66	1.00	0.79	1.07	1.11	0.92	0.52	1.16	0.81	1.13	0.44	0.75	1.88	0.98	0.74	0.87	NA	1.14	NA	3.20	1.09	1.42	0.43	0.64	0.84	0.80	NA
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	ME213362	0.44	0.56	0.21	1.60	0.69	0.96	0.98	0.44	1.19	1.15	0.61	1.94	1.06	1.18	0.83	0.85	0.50	0.35	1.45	0.63	1.23	0.76	0.76	0.84	1.89	0.60	1.07	0.44	1.23	0.73	3.11	1.73	NA
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	ME213332	0.68	0.72	0.79	0.56	1.01	1.44	1.10	0.90	0.71	1.16	0.83	1.19	1.09	1.42	1.15	1.12	0.40	0.64	1.20	0.80	1.20	1.45	0.91	1.87	0.86	0.91	0.68	1.31	0.67	1.21	1.12	0.90	NA
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	ME213412	NA	0.81	NA	0.57	1.03	0.24	2.28	NA	1.19	1.79	0.19	1.66	0.55	0.32	0.46	2.39	0.22	1.15	1.09	1.29	NA	0.37	0.48	2.13	0.42	1.77	1.88	2.72	0.18	0.32	0.14	0.36	NA

Factors:

F1	Pair:Pair 1 \| Timepoint:T0 \| Treatment response:No
F2	Pair:Pair 1 \| Timepoint:T0 \| Treatment response:Yes
F3	Pair:Pair 1 \| Timepoint:T2 \| Treatment response:No
F4	Pair:Pair 1 \| Timepoint:T2 \| Treatment response:Yes
F5	Pair:Pair 2 \| Timepoint:T0 \| Treatment response:No
F6	Pair:Pair 2 \| Timepoint:T0 \| Treatment response:Yes
F7	Pair:Pair 2 \| Timepoint:T2 \| Treatment response:No
F8	Pair:Pair 2 \| Timepoint:T2 \| Treatment response:Yes
F9	Pair:Pair 3 \| Timepoint:T0 \| Treatment response:No
F10	Pair:Pair 3 \| Timepoint:T0 \| Treatment response:Yes
F11	Pair:Pair 3 \| Timepoint:T2 \| Treatment response:No
F12	Pair:Pair 3 \| Timepoint:T2 \| Treatment response:Yes
F13	Pair:Pair 4 \| Timepoint:T0 \| Treatment response:No
F14	Pair:Pair 4 \| Timepoint:T0 \| Treatment response:Yes
F15	Pair:Pair 4 \| Timepoint:T2 \| Treatment response:No
F16	Pair:Pair 4 \| Timepoint:T2 \| Treatment response:Yes
F17	Pair:Pair 5 \| Timepoint:T0 \| Treatment response:No
F18	Pair:Pair 5 \| Timepoint:T0 \| Treatment response:Yes
F19	Pair:Pair 5 \| Timepoint:T2 \| Treatment response:No
F20	Pair:Pair 5 \| Timepoint:T2 \| Treatment response:Yes
F21	Pair:Pair 6 \| Timepoint:T0 \| Treatment response:No
F22	Pair:Pair 6 \| Timepoint:T0 \| Treatment response:Yes
F23	Pair:Pair 6 \| Timepoint:T2 \| Treatment response:No
F24	Pair:Pair 6 \| Timepoint:T2 \| Treatment response:Yes
F25	Pair:Pair 7 \| Timepoint:T0 \| Treatment response:No
F26	Pair:Pair 7 \| Timepoint:T0 \| Treatment response:Yes
F27	Pair:Pair 7 \| Timepoint:T2 \| Treatment response:No
F28	Pair:Pair 7 \| Timepoint:T2 \| Treatment response:Yes
F29	Pair:Pair 8 \| Timepoint:T0 \| Treatment response:No
F30	Pair:Pair 8 \| Timepoint:T0 \| Treatment response:Yes
F31	Pair:Pair 8 \| Timepoint:T2 \| Treatment response:No
F32	Pair:Pair 8 \| Timepoint:T2 \| Treatment response:Yes
F33	Pair:Pooled \| Timepoint:Pooled \| Treatment response:Pooled

Data matrix