metabolite_name	0A	0B	150A	150B	150C	150D	150E	150F	150G	150H	150I	150J	150K	150L	150M	150N	150O	700A	700B	700C	700D	700E	700F	700G	700H	700I	700J	700K	700L	700M	700N	700O
1,4:3,6-Dianhydroglucitol	14.97						12.62	17.56		14.95	14.84				13.77	14.64	14.26	14.82	14.11	14.48	13.74	14.03	14.11		13.54	14.50	14.44	15.02			14.46	
1,5-Anhydroglucitol			22.83	23.05	22.74	22.91	22.67	23.17	23.06	22.83	22.50	22.71	23.05	22.85	22.78	22.60	22.75	24.49	24.35	24.73	24.55	24.17	24.44	24.49	24.08	24.58	24.75	24.58	24.94	24.68	24.60	24.56
2-Aminoadipic acid			18.22			19.56	19.06		19.73						17.22	17.73		22.42	22.30	22.66	22.15	22.04	22.29	22.23	21.88	22.01	22.44	22.44	22.67	22.36	22.52	22.33
2-Aminopimelic acid						13.81				14.09				13.63																16.52		16.71
2-Hydroxybutyric acid			20.57	20.74	20.36	20.69	20.40	20.96	20.62	20.48	20.05	20.44	20.68	20.58	20.50	20.41	20.56	21.83	21.85	22.16	22.07	21.47	21.85	21.94	21.53	22.08	22.32	22.21	22.26	22.21	22.25	22.14
2-Hydroxyglutaric acid			13.97				13.82	14.10	13.53		12.95	15.30	13.73	14.17	13.69	13.97	13.89		15.14	14.69	15.70	13.86	15.03	14.78	14.06	15.13	14.77	15.23	15.16	15.05	14.90	15.30
2-Hydroxyisobutyric acid								13.78	12.40																	13.58		13.09		15.22	13.89	13.78
2-Hydroxypyridine	17.46	17.34	18.09	18.46	18.11	18.68	18.46	19.05	18.80	18.65	18.84	19.05	19.45	19.44	19.27	19.58	20.04	17.98	18.33	18.53	18.75	18.70	18.94	19.46	19.46	19.60	19.92	20.16	20.07	20.35	20.40	20.44
2-Hydroxyvaleric acid				16.71				16.93	16.70	16.35	16.20		16.67	16.65	16.57	16.52	16.56	18.06	18.09	18.40	18.26	17.76	18.15	18.23	17.59	18.22	18.46	18.31	18.60	18.43	18.31	18.28
2-Ketobutyric acid									13.11		12.75					12.93	13.93	15.55	12.65	15.49				15.60		15.52	15.78	18.67		18.35	18.51	15.95
2-Ketoleucine/ketoisoleucine			16.67	16.71	16.63	16.82	16.62	17.21	16.83	16.64	16.47	16.63	16.95	16.93	16.57	16.53	16.75	19.69	19.60	20.00	19.55	19.39	20.51	19.68	19.23	19.92	19.96	20.03	20.24	20.01	20.12	19.98
2-Ketovaline															17.15			18.49	18.21	18.60	18.20		18.43	17.83	17.65	18.60	18.32	18.29	18.30	18.04	18.54	18.75
3-(4-Hydroxyphenyl)propionic acid																		13.04					13.07			11.93		12.78			12.13	
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF)			15.98	16.29	15.93	16.07	16.01	16.59	16.37	16.17	15.60	15.78	16.33	15.97	15.97	15.73	15.61	18.12	18.04	18.41	18.24	17.96	18.32	18.04	17.75	18.39	18.39	18.24	18.63	18.35	18.35	18.25
3-Hydroxydecanoic acid																				14.31		14.04		14.05								14.14
3-Indolelactic acid/tryptophan			14.91	15.41	15.25	15.61	15.16	16.27	15.50	15.34	15.51	15.05	15.75		15.67	15.14		17.72	17.63	17.97	18.12	17.45	18.07	17.98	17.41	18.18	18.52	19.06	18.55	18.42	18.61	18.87
3-Phosphoglyceric acid				13.76	12.64	14.61	14.29	14.32	15.01	14.15	14.10	14.43	14.39		14.96	14.32	14.80		16.11	17.21	16.92	16.53	16.79	17.04	16.49	17.08	17.52	17.19	17.39	17.51	17.20	17.17
4-Hydroxyphenylacetic acid							13.16	13.76	14.79	14.67			15.03						14.33		14.67	15.67	14.84	15.48	14.96	16.19	16.51		16.77	16.95	16.89	
4-Hydroxypyridine								15.30	15.35			15.85	16.21	15.65	15.54		16.21							16.51			18.12		18.76	17.91		
5-alpha-Coprostanol or similar oxysterol																								17.74		17.65	18.04	17.94			17.93	
5-Hydroxylysine				15.06		14.24	14.70	15.44	13.16		13.67	13.67	13.16	14.48	14.84		14.36					16.71	15.99	15.14	15.05	15.46	16.36	15.89	15.91	15.81	16.27	
6-Deoxyhexose			16.25	16.47	16.17	16.61	15.78	16.39	16.40	15.98	15.46	15.99	16.77	16.39	16.49	15.54	15.73	17.59	17.30	17.78	17.91	17.20	17.28	17.81	16.92	17.56	17.70	17.69	17.90	17.73	17.69	17.70
Acetoacetate			15.01	15.77	14.94	15.76	13.46	16.51	15.66	15.55	13.86	13.75	16.20	15.27	15.65	15.18	15.47	17.52	17.15	18.01	17.06	16.29	17.64	17.34	16.14	18.02	18.34	17.49	18.44	17.46	17.75	18.20
Acetylsalicylic acid/Salicylic acid			14.66	16.03	13.11	13.50	15.14	13.90	16.52	14.25			13.38		14.61	13.06	13.43	15.65	15.80	16.00	16.42	15.64	16.57	17.47	16.07	17.75	16.82	18.22	18.65	17.32	15.89	18.52
Aconitic acid																			13.38	17.31	14.89	15.21				15.58			18.33			
Alanine			20.32	20.52	20.06	20.71	20.62	19.03	20.40	20.82	19.25	20.40	15.42	19.68	20.43	20.63	19.96	21.49	21.70	21.95	21.57	21.39	21.93	21.66	21.21	22.04	21.73	21.52	21.36	21.04	21.59	22.05
Aldopentoses			13.86	14.42	13.95	14.50	12.94	14.65	14.30	14.22	13.61	14.02	14.36	14.36	13.91	13.49	15.24	15.86	15.87	16.12	15.84	16.03	15.66	15.85	15.63	16.04	16.04	15.79	16.42	16.11	16.15	16.07
Alizarin																		13.48	13.21	13.87	13.11	13.98	13.19	13.61	13.71	13.84	14.22	13.07	14.10	13.07	12.95	13.69
alpha Ketoglutaric acid			16.93	16.56	16.70	16.23	15.82	17.06	16.76	16.53	16.37	16.30	16.18	16.56	16.69	16.68		20.22		19.11		17.16		17.71		17.50		19.37		17.55		
alpha-Monopalmitin	24.53	23.62	24.73	24.00	23.81	24.77	24.54	24.92	25.37	24.53	24.22	25.01	24.66	24.39	24.82	24.45	24.50	25.05	25.46	25.30	24.88	24.86	25.09	24.86	24.51	24.67	25.24	25.11	25.80	24.95	25.13	24.94
alpha-Monostearin	26.89	26.22	27.24	26.64	26.36	27.32	26.92	27.36	27.29	26.89	26.70	27.05	27.07	26.77	27.07	26.84	27.08	27.31	27.38	27.29	27.34	27.15	27.36	27.26	27.02	27.06	27.23	27.13	27.22	27.31	27.15	26.95
alpha-Tocopherol			20.28	20.49	20.81	20.22	20.63	20.49	20.56	20.65	20.42	20.46	20.67	20.38	20.55	19.86	19.65	23.42	23.14	23.14	23.10	23.29	23.38	23.16	23.22	23.30	23.12	22.95	23.18	23.03	22.81	23.18
Aminomalonic acid			19.08	19.22	19.33		19.38	19.81	19.53	19.10	19.32	19.37	19.45	19.76	19.26	19.14	19.39	19.37	20.75	20.86	21.07	20.17	21.22	21.40	21.01	21.30	21.88	21.47	21.72	21.71	21.49	21.76
Arachidic acid/ 1-Heneicosanol	16.59	17.46	18.02	17.00	16.55	17.54	17.32	18.30	17.89	17.63	17.10	16.66	17.37	17.42	18.05	17.17	16.90	17.93		18.08	18.27	17.68	17.94	17.86	17.64	17.63	18.77	18.34	17.78	18.05	18.08	17.63
Arachidonic acid (also Eicosapentaenoic acid)			17.70	17.80	17.35	17.77	17.28	18.55	17.80	18.06	17.60	17.48	18.46	18.05	18.83	17.44	17.19	21.28	20.49	20.75	20.53	20.10	20.73	20.73	20.41	20.56	20.69	20.63	20.95	20.73	20.40	20.69
Asparagine			16.01	15.78	14.90	14.98	14.95	14.56	15.30		14.98		14.97	15.31	15.13	13.61	15.60	18.86	19.14	19.50	19.39	17.88	18.17	19.14	18.10	18.96	19.45	18.07	18.63	18.75	18.91	18.90
Aspartic acid			14.00		13.33	13.95			14.56		11.88			13.16	13.89		12.32	15.69	15.52	16.38	15.90	14.65	15.46	15.91	14.83	15.96	16.14	15.67	15.90	15.98	15.77	15.67
Aspartic acid 2			16.32	15.28	14.04	15.60	15.55	13.82	14.98	14.10	15.18	14.85	14.12	14.92	14.29	13.66	15.63	15.74	15.53	16.19	15.93	15.59	15.76	15.96	15.62	15.69	16.76	16.40	16.49	16.14	16.25	15.99
Barbituric acid									13.06		12.99	13.19	14.24	13.59	13.65	13.94	14.23						14.43	14.15	14.43	14.89	15.03	15.49	15.78	15.45	15.61	16.07
beta-Alanine/3-Aminoisobutanoic acid				15.43		15.91		16.66	16.03	16.02	15.60	15.20	14.29	16.18	16.42	16.03	15.98		16.41	17.21	17.36	16.41	17.56	17.33	17.20		18.02	17.72	18.11		18.00	
beta-Hydroxybutyric acid			21.81	22.02	21.75	21.93	21.68	22.43	21.92	21.85	21.44	21.67	22.18	21.93	21.89	21.74	21.84	22.99	23.12	23.68	23.32	22.72	23.30	23.26	22.70	23.34	23.68	23.53	23.86	23.59	23.59	23.50
beta-Monopalmitin	18.14	17.56	19.74	19.32	18.95	19.66	19.38	20.11	19.99	19.60	19.08	19.58	19.92	19.51	19.67	19.42	19.40	20.99	21.15	21.06	20.78	20.60	20.91	20.72	20.28	20.52	20.99	20.98	21.37	20.82	20.96	20.79
beta-Monostearin	21.76	21.03	22.91	22.49	22.14	22.75	22.59	23.07	23.02	22.80	22.40	22.77	22.91	22.63	22.87	22.45	22.64	24.02	24.18	24.11	23.85	23.71	24.01	23.74	23.42	23.63	23.99	24.01	24.55	23.89	23.92	23.73
beta-Sitosterol				15.23	14.80	14.84	15.22	14.49	16.13	15.84			15.82	15.24	16.26		16.03	18.73	19.04	19.33	19.20	18.55	19.24	18.97	18.67	19.12	19.24	18.96	19.34	12.32	17.71	19.02
Campesterol			15.32	15.73	15.74	15.12	14.61	15.62	17.21	15.06	14.58		15.47	14.75	15.49		15.20	18.73	18.59	18.91	19.02	18.53	18.83	18.97	18.38	18.93	19.05	18.89	19.16	19.21	18.77	18.91
Cholesterol		16.44	26.41	26.63	26.43	26.37	26.24	26.62	26.43	26.39	26.09	26.34	26.64	26.50	26.32	25.99	26.21	28.11	27.94	28.13	28.05	27.77	27.76	26.46	27.88	27.90	26.06	26.31	28.19	27.82	27.65	27.89
Cholic acid or similar bile acid																			15.52	16.36		14.80	15.17		15.21	14.77	17.04		16.03		18.52	
Citric acid/isocitric acid			22.11	22.10	22.08	22.10	22.04	22.54	22.33	22.11	21.87	22.03	22.43	22.22	22.20	21.85	22.10	23.28	23.56	23.96	23.91	23.34	23.69	23.85	23.47	23.89	24.18	23.82	24.19	24.02	23.89	23.85
Creatinine			19.01			20.09					18.06							19.20	19.58	20.31	19.67	18.86	19.37	19.52		18.65	19.29	18.94	19.48			
Cystine																			19.05	18.85	18.92	17.43	18.96	18.84	18.21		19.19	19.32		18.60	18.76	
Decanoic acid			14.78	14.42	14.77		15.14	14.54	14.24	14.81	13.30	14.33	14.69	14.93	14.28	13.73	13.64	17.10	17.02	17.20	17.08	16.66	17.20	16.99	16.73	17.21	17.02	17.15	17.27	17.08	17.05	17.12
Dehydroascorbic acid																		20.39			19.93	19.47	20.37		19.57	20.52		24.81				20.46
delta-Tocopherol								13.45	12.97									14.85	14.56	15.21	14.36	14.04	14.93	14.80	14.46	14.68	15.16	14.97	14.11	14.82	14.46	14.74
Disaccharide			16.60	16.84	16.41	16.56	16.44	16.93	16.84	16.59	15.89	16.34	16.93	16.69	16.63	16.31	16.59	18.35	18.06	18.64	18.39	17.90	18.19	18.31	17.83	18.44	18.52	18.33	18.69	18.52	18.34	18.31
Docosahexaenoic acid									14.63	14.51		14.69	14.93		15.72			18.85	18.06	18.19	18.00	18.53	18.37	18.21	18.22	18.48	18.53	18.51	18.85	18.15	18.37	18.43
Docosanoic acid										13.45	10.95			11.82	12.22			15.09	14.01	15.57		15.31	14.95		13.77	15.12	15.81		14.54	13.79	15.14	14.97
Erythritol/Theitol			17.78	17.67	17.53	17.93	17.64	18.28	17.75	17.60	17.16	17.28	18.09	17.80	17.63	17.38	17.46	19.14	19.18	19.47	19.10	18.92	19.12	19.07	18.71	19.04	19.40	19.30	19.40	19.22	19.18	19.22
Erythronic acid			16.89	17.20	17.34	16.96	17.39	17.33	17.49	17.34	17.06	17.42	17.71	17.18	17.43	17.30	16.88	18.71	18.82	19.52	19.14	18.46	18.91	18.99	18.63	19.15	19.39	19.25	19.42	19.24	19.17	19.15
Ethanol diglycine (EDTA decomposition product)			17.24	17.53	18.01	17.54	18.14	18.59	18.76	18.30	17.87	17.97	18.50	18.19	18.55	17.69	17.92	17.55	18.60	19.13	19.49	19.71	20.02	19.21	19.76	20.11	19.93	20.04	19.67	19.59	19.89	20.04
Ethanolamine			15.53	16.38	16.37	16.31	16.21	16.30	16.52	16.24	16.37	16.45	15.96	16.17	16.40	16.10	16.37	15.72	16.57	17.04	17.10	17.85	17.61	17.43	17.76	17.62				17.62		
Flavonoid or short-chain cholesterol ester																		15.16			14.92		15.55	15.13		15.80	15.27	15.74	16.30	15.11	14.71	14.45
Fructose or similar ketohexose			18.29	18.30	17.97	17.95	17.76	18.38	18.26	17.97	17.51	18.04	18.36	18.12	18.06	17.77	17.81	19.78	19.62	19.64	19.74	19.33	19.62	19.53	19.41	19.64	19.56	19.59	19.41	19.53	19.50	19.30
Fucosterol																											15.14		14.81		14.44	14.05
gamma-Tocopherol			16.64	16.66	15.96	16.67	16.31	17.33	16.64	16.79	16.27	16.22	16.83	16.66	16.61	16.32	16.41	19.51	19.27	19.47	19.32	19.20	19.28	19.36	19.00	19.11	19.50	19.30	19.66	19.45	19.29	19.19
Gluconic acid or similar sugar acid			21.48	21.73	21.25	21.52	21.30	21.75	21.70	21.39	21.00	21.31	21.76	21.42	21.33	21.18	21.43	22.89	22.70	23.04	22.97	22.50	22.79	22.91	22.40	22.92	23.11	23.00	23.17	23.10	23.12	22.97
Gluconic acid or similar sugar acid 2			16.82	17.26	16.61	16.96	16.69	17.32	16.92	16.63	16.24	16.64	16.90	16.93	16.65	16.83	16.82	18.24	17.99	18.24	18.17	17.98	18.07	18.41	17.76	18.03	18.53	18.61	18.61	18.49	18.34	17.33
Glucose and other aldohexoses	15.17	19.49	27.12	27.16	26.83	27.07	27.36	27.31	27.09	26.83	27.03	26.89	27.17	26.96	26.92	27.22	26.81	27.90	27.91	28.03	28.07	27.38	27.82	28.00	27.49	27.90	27.96	27.91	27.04	27.49	27.92	27.84
Glutamic acid			19.00	18.37	17.87	18.19	17.69	18.54	18.42	17.67	17.48	17.57	18.20	18.29	18.65	17.31	18.13	20.13	20.80	21.24	21.07	19.50	20.57	20.98	19.95	20.86	21.44	21.08	21.27	21.05	21.18	21.10
Glutamine			21.18	20.86	19.53	20.74	20.27	19.71	20.48	19.30	20.80	20.05	20.11	20.43	20.68	19.83	20.66	23.20	23.60	23.73	23.79	23.17	23.30	23.63	23.34	23.70	23.95	23.65	23.42	23.46	23.38	23.58
Glyceric acid			19.04	18.58	18.52	18.77	18.66	19.43	18.99	19.02	18.52	18.58	19.30	19.06	19.07	18.80	18.74	19.86	19.75	20.24	19.97	19.39	19.96	19.81	19.56	19.92	20.36	20.22	20.48	20.04	20.35	20.05
Glycerol	20.58	20.02	23.27	22.87	22.60	23.06	22.83	23.32	23.44	23.07	22.96	22.95	23.19	23.12	22.87	23.04	23.18	25.15	25.28	25.40	24.96	24.86	25.21	24.97	24.64	25.03	25.44	25.16	25.86	25.10	25.23	25.25
Glycerol 1-phosphate			16.34	16.48	16.51	14.66	16.52	17.23	17.44	16.67	17.36	16.52	17.26	16.27	16.99	15.49	16.04	20.43	20.45	21.05	20.44	20.77	20.81	20.29	20.47	20.90	21.69	21.29	21.52	20.72	20.61	21.32
Glycine		15.63	20.18	20.64	20.11	20.83	20.35	21.18	20.79	20.42	20.45	20.40	20.82	20.78	21.19	20.43	21.07	20.16	20.78	21.28	21.58	21.18	21.69	22.13	21.80	21.96	22.35	22.16	22.21	22.39	22.29	22.01
Glycolic acid			17.70	17.86	17.86	17.68	17.54	18.38	17.81	17.72	17.19	17.72	18.05	17.65	17.59	17.64	17.70	18.67	18.98	19.23	19.08	18.33	18.93	18.99	18.56	19.11	19.36	19.25	19.62	19.28	19.33	19.26
Glyoxylic acid			17.48	17.18	17.26	17.50	17.15	17.74	17.39	17.05	16.90	17.62	17.07	16.77	16.95	17.31	17.12	18.39	18.71	19.06	18.37	18.54	18.50	18.61	18.49	18.42	18.76	18.47	15.50	18.08	18.14	18.52
Heptadecanoic acid/Octadecanol	17.79	14.71	17.37	12.96	15.77	16.59	16.75	17.75	14.05	17.31	16.62	14.65	17.31	16.86	17.33	17.12	16.81	16.24	15.59	16.70	14.67	16.82	16.65	13.92	16.43	14.25	16.28	17.36	15.34	13.85	16.87	16.61
Heptadecanoic acid/Octadecanol 2	18.53	17.80	19.54	18.70	18.44	18.87	18.81	19.71	19.28	19.51	18.73	17.81	19.29	19.04	19.59	19.00	19.06	20.15	19.95	20.22	19.83	19.26	19.90	19.81	19.46	19.40	19.93	20.02	19.75	19.83	20.22	19.48
Hexanoic acid				13.08								11.65						14.27	13.66	14.91	15.58	13.37			14.47	14.19	14.85			14.14		15.46
Hexuronic acid			14.06	12.88	13.78	13.34	13.61	13.91	13.78	13.43	12.85	13.37	13.83	13.58	13.19	12.63		15.02	15.21	15.86	14.95	14.86	15.44	14.89	14.89	15.48	15.31	15.08	15.38	15.18	15.39	15.33
Histidine																		20.74	21.72	22.33		19.52	20.81		20.32	20.62	21.52	20.67	21.40		20.58	20.72
Homoserine	18.24	18.11	18.53	18.05	17.72	18.11	17.87	19.05	18.71	18.63	17.89	17.66	18.46	18.09	18.37	18.23	18.28	17.81	18.10	18.04	17.76	17.59	17.93	17.70	17.62	17.56	17.82	18.38	17.90	17.79	18.10	17.58
Hydroxyprolines			17.02	17.08	16.38	16.99	16.81	17.76	16.46	16.23	16.19	15.91	16.71	16.53	16.51	16.39	16.44	17.15	18.03	18.47	18.50	16.97	17.33	18.11	17.32		18.22	18.50	18.24	18.29	17.91	18.09
Hypotaurine											13.86			14.00	14.41		14.55						16.10	15.78		15.86	15.78	15.82	16.58	16.31	16.28	16.43
Hypoxanthine			15.96					17.58	15.33	16.51	14.93	16.57			16.52		14.15	16.50	16.32	16.56	16.48	16.25	16.68	16.51	16.25	16.63	16.74	16.95	17.11	16.65	16.77	16.69
Isobutyrylglycine																		14.73	14.84		15.84	14.96		15.34	14.74		14.99		14.41			
Isoleucine			18.75	18.66	17.82	18.67	18.29	17.16	18.67	17.26	17.92	18.23	16.54	18.75	17.98	17.76	18.97	19.82	20.20	20.52	20.38	19.20	19.29	20.35	19.63	20.43	20.75	19.12	19.97	20.47	19.82	20.29
Ketopentoses				13.64	14.07				15.30		14.38	14.52	14.22	14.94				18.86							15.31		16.64					16.88
Lactic acid		17.00	25.51	25.65	25.31	25.59	25.31	25.90	25.53	25.41	25.14	25.36	25.66	25.61	25.39	25.39	25.43	26.50	26.67	26.89	26.79	26.24	26.62	26.61	26.28	26.69	27.00	26.71	27.05	26.95	26.84	26.79
Lauric acid			18.33	18.49	18.57		18.21	18.77	18.39	18.74	18.21	18.48	19.23	18.57	18.37	18.79		20.07	19.90	20.29	20.16	19.64	20.06	20.13	19.67	20.03	20.28	20.22	20.40	20.32	20.23	19.95
Linoleic acid			22.68	22.52	22.31	22.46	22.41	23.03	22.69	22.63	22.22	22.31	22.84	22.68	22.69	22.23	22.80	25.09	24.97	25.53	25.06	24.76	25.20	25.02	24.76	25.13	25.53	25.19	25.49	25.33	24.96	25.08
Lysine			20.14	20.27	20.02	20.28	20.41	19.88	20.49	19.88	20.96	20.33	20.12	20.42	20.86	20.17	20.52	20.74	21.93	22.33	22.39	22.21	22.45	22.46	22.30	22.70	22.90	22.66	22.44	22.38	22.53	22.63
Maleic acid				15.52					14.21			13.68		14.50	14.99			18.95	18.49	18.69	19.01	19.43	19.46	18.74	19.36	19.60	19.42	20.39	19.36	18.95	19.75	20.08
Malic acid			16.91	17.73	16.95	17.38	17.11	17.74	17.60	17.22	16.74	17.22	17.69	17.46	17.24	17.29	17.27	18.44	18.55	18.99	18.84	18.24	18.73	18.92	18.44	18.97	19.28	19.08	19.34	19.07	19.07	18.96
Methionine			15.58	15.09	14.68	15.09	14.42	15.53	15.14	14.56	13.85	13.96	14.95	15.19	15.17	13.97	14.89	17.09	17.56	18.24	17.70	16.17	17.45	17.89	16.43	17.55	18.20	17.04	17.87	17.85	17.88	17.51
Methionine sulfoxide 2																					14.71					15.32	15.77			13.66		15.11
Methyl eicosatrienoate							16.79	17.01		17.58	16.43		17.68		17.24	16.61		22.38	22.08	22.59	21.92	21.83	22.31	22.17	21.59	21.85	22.57	22.10	22.93	22.20	21.93	22.26
Methyl linoleate			16.05	17.18	17.56			16.40	18.27	15.52	17.48	17.71	15.46	17.60	17.17	17.36		22.23	21.87	22.52	21.80	21.90	22.14	22.15	21.64	21.79	22.52	21.96	22.75	22.11	21.93	22.11
Methyl oleate														17.60				22.07	21.80	22.48	21.88	21.86	22.22	22.23	21.74	21.73	22.20	21.94	22.60	22.11	21.87	22.20
Methyl palmitate			20.16	19.58	19.75	19.73	19.92	20.94	20.86	20.25	19.70	20.00	20.91	20.51	20.10	19.87	19.60	24.06	23.98	24.38	23.68	23.86	24.03	24.01	23.66	23.69	24.21	23.90	24.64	23.99	23.88	24.04
Methyl stearate			20.87	17.57	20.32	20.40	20.53	21.21	21.75	20.86	20.40	21.16	21.47	20.90	21.00	20.69	20.73	24.30	24.54	24.55	23.89	24.08	24.46	24.19	23.87	23.83	24.51	24.26	25.22	24.18	24.03	24.27
Myoinositol			21.37	21.40	21.22	21.34	21.14	21.66	21.38	21.18	20.93	21.11	21.49	21.32	21.27	21.12	21.15	22.42	22.48	22.79	22.74	22.06	22.57	22.73	22.34	22.71	22.96	22.82	22.98	22.87	22.71	22.68
Myoinositol-2-phosphate			14.44							13.68								17.03	16.71	18.12	17.73	17.44	17.51	17.45	16.82	17.29	18.32	18.57	18.25	18.14	17.82	17.56
Myristic acid or Pentadecanol	19.63	19.28	20.75	20.24	19.96	20.15	20.39	21.09	20.34	20.66	20.16	19.65	20.42	20.29	20.75	20.40	20.27	21.88	21.57	21.66	21.66	21.55	21.59	21.25	21.44	21.52	21.83	21.87	20.93	21.72	21.89	21.67
N-Acetylneuraminic acid																				15.42	15.80						15.86	16.25	15.72		16.43	
N-Acetyltryptophan																				18.68	18.30		18.54	18.89								
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine			16.90	16.65	14.51	15.97	15.44		16.49	15.93	15.37	15.91		16.60	16.02	16.28	15.72	17.50	17.71	18.53	18.65	17.01	17.76	18.29	16.95	18.08	18.79	18.60	18.67	18.28	18.96	18.17
N-Methylglutamic acid			15.35	14.85	14.76					15.13	15.02	14.91		16.08		15.58		16.09	17.17	16.87	17.06	16.45	16.99	17.21	16.98	17.02	17.64	17.62	17.73	17.57	17.22	17.61
n-Octanol																	13.86										12.81		12.79	13.72	14.16	
Nonanoic acid			14.97	15.55	15.12	14.66	14.95	15.25	15.27	15.12		14.57	15.38	15.17	14.74	14.80		17.86	17.10	17.55	17.61	17.19	17.73	17.71	17.29	17.70	17.72	17.75	18.03	17.87	17.81	17.71
n-Triacontane	14.50							14.29							14.42	13.56																
Oleic acid		10.03	23.62	23.74	23.60	23.69	23.62	24.24	23.94	23.84	23.35	23.62	24.12	23.86	23.93	23.49	23.56	26.08	25.99	26.32	26.20	25.90	26.19	26.22	25.87	26.11	26.30	26.26	26.37	26.27	26.20	26.12
O-Methylphosphate	15.33	17.81	18.18	17.77	17.70	18.33	16.22	18.25	17.84	16.96	16.14	17.04	17.74	17.88	17.30	17.35	14.24	19.59	18.23	18.79	18.56	18.55	19.01	18.46	18.34	18.88	18.65	19.09	18.94	18.47	18.60	18.72
O-Phosphocolamine				14.54	15.06	15.05	15.78	16.57	17.03	17.17	16.72	16.71	17.06	17.00	17.38	16.68	17.06			15.20	14.75	15.60	16.90	17.29	16.68	17.63	17.71	17.92	18.65	17.68	18.70	17.83
Ornithine			18.37	18.67	17.85	18.79	18.32	17.98	18.42	17.54	17.13	18.02	17.92	17.87	18.23	17.87	18.31	16.91	18.01	19.09	18.68	17.91	18.41	19.06	18.24	18.42	19.00	18.37	19.17	19.02	18.93	18.16
Oxalic acid				19.90	20.49	20.98	21.34	22.08	21.86	21.94	21.54	22.16	22.93	22.59	21.66	22.96	23.19					19.71	20.99	17.63	21.01	21.82	20.27	23.12	22.92	20.77	23.36	23.27
Palmitic acid	23.37	23.23	24.80	24.56	24.33	24.45	24.41	25.16	24.76	24.75	24.27	24.30	24.84	24.58	24.88	24.45	24.42	26.11	26.07	26.34	26.16	25.84	26.22	26.20	25.88	26.03	26.26	26.28	26.37	26.31	26.15	26.05
Palmitoleic acid			20.49	20.73	20.50	20.56	20.44	21.18	20.78	20.65	20.24	20.50	20.94	20.82	20.67	20.38	20.42	23.14	23.08	23.47	23.36	22.91	23.25	23.42	22.82	23.13	23.52	23.33	23.61	23.41	23.31	23.23
Pantothenic acid																							13.58			13.31	12.77	14.83	14.69			
p-Cresol			14.93	15.08	14.84	15.07	14.75	15.39	15.06	15.09	14.62	14.79	15.34	15.22	14.98	15.21	15.15	16.50	16.66	16.74	16.70	16.10	16.50	16.61	16.26	16.53	16.56	16.56	16.64	16.65	16.57	16.55
Pentadecanoic acid/Hexadecanol									14.17			12.46							14.65	16.85							18.08	17.03	16.92	13.25		
Pentitols			17.86	14.47	17.75	17.92	18.06	18.38	18.01	18.07	18.12	17.83	18.09	18.03	17.86	17.79	17.49	19.36	19.59	19.69	19.69	19.41	20.02	19.63	19.60	19.91	20.01	20.00	20.18	19.98	19.62	20.19
Pentonic acids																		14.30	14.46	13.01	13.93	13.89		13.43	13.66	13.79	14.07	13.60	13.82	14.37	13.34	13.99
Phenol								15.01	15.09					15.08			15.03	16.10		16.26	16.21		16.12	16.18	16.24	16.26	16.41	16.24	16.45	16.45	16.24	16.17
Phenylalanine			18.29	18.11	17.56	17.93	17.45	18.13	17.90	17.54	16.76	16.75	17.45	17.49	17.82	16.63	17.68	20.55	20.97	21.55	21.19	19.94	20.97	21.10	20.16	21.03	21.51	20.97	21.51	21.32	21.37	20.98
Phosphoric acid	22.50	23.45	25.16	25.17	25.17	25.12	24.67	25.45	24.97	25.21	24.79	24.75	25.20	24.92	24.74	25.19	24.67	25.81	25.91	26.53	26.44	25.67	25.39	26.41	26.09	25.55	26.79	26.62	26.07	26.64	25.85	25.88
Phylloquinone																			13.16		13.54	13.10	13.43	13.18	13.58	13.42	13.74	13.88	14.13	13.81	13.39	13.72
Phytane	16.59	16.53						17.21		16.70					16.80	16.29	16.36															
Proline			20.04	20.01	18.35	19.67	19.27		19.67	17.64		19.18		19.84			19.51	19.98	20.93	21.23	21.06	19.30	20.35	21.09	19.59	21.34	21.45	20.20	20.79	20.79	20.67	20.83
Prunetin or similar isoflavone	13.13		14.28	13.17		12.76		15.05	16.25	14.09	13.21	15.02	14.61	14.22	15.14	13.83		15.46	16.40	15.59	14.70	15.31	15.75	14.93	15.23	15.05	15.88	15.29	16.62	15.21	15.36	15.03
Pseudouridine			15.62	14.65	15.56	15.63	15.60	16.02	15.92	15.61	15.59	15.49	15.71	15.19	16.02	15.04	16.01	18.22	18.08	18.70	18.48	18.13	18.42	18.48	17.94	18.60	18.89	18.66	19.08	18.74	18.75	18.77
Purine riboside																		16.33	15.83	16.27	16.03	14.45	14.58	16.48		16.41	16.76	17.42	16.22		16.26	15.98
Pyridine-2,6-dicarboxylic acid																		16.27	11.12	15.75	16.07		16.11						15.70			
Pyrophosphate									10.26		13.50			11.18	13.87		13.76	14.20	16.16	16.62	16.51	17.75	16.72	16.48	16.59	16.80	17.02	16.96	16.79	16.84	14.26	16.39
Pyruvic acid	16.33	16.20	19.59	19.85	19.69	19.78	19.44	19.94	19.75	19.51	19.46	19.38	19.76	19.57	19.50	19.49	19.71	21.18	21.42	21.80	21.22	21.03	21.37	21.39	20.96	21.50	21.57	21.41	21.12	21.70	21.55	21.61
Serine			18.99	18.54	17.80	18.61	17.74	17.68	19.06	17.02	18.37	17.58	16.59	19.17	19.16	17.20	18.86	19.90	20.30	20.96	20.44	19.06	20.38	20.38	19.45	20.33	20.74	20.02	20.58	20.88	20.80	20.30
Serotonin						14.58	14.47					14.31							18.49	19.29	17.22	16.93	17.35	17.15	16.36	17.50	17.83	17.54	17.28		17.53	17.03
Stearic acid	24.40	24.24	25.27	24.47	24.33	24.72	24.53	25.47	25.09	25.16	24.61	24.08	24.93	24.74	25.17	24.80	24.57	25.49	25.41	25.66	25.29	25.07	25.45	25.31	25.13	25.18	25.42	25.66	25.48	25.54	25.56	25.31
Succinic acid			17.75	17.61	17.86	17.93	16.97	18.83	18.44	17.87	17.29	17.54	18.31	17.57	17.94	17.68	17.54	18.62	18.96	19.21	18.94	18.31	19.10	18.81	18.33	19.33	19.39	19.21	19.77	19.29	19.38	19.20
Sucrose and similar disaccharides			12.78	13.76	13.84	13.80	14.88	16.60	14.17	16.51	12.87	13.20	13.89	17.05	16.31	12.38	16.03	15.90	14.93	15.68	15.19	16.60	16.88	14.44	16.79	14.74	16.86	15.08	15.05	15.79	15.19	15.12
Tetradecanedioic acid							12.47	16.27	14.09	15.22	13.20	13.91		15.30	15.38	14.69	16.48				18.12	15.22		17.98	15.52		18.52	19.06	18.55	18.42	18.61	18.87
Tetrasaccharide			15.33															17.96	17.59	17.54	16.79			16.08								
Threonic acid			19.94	20.14	19.93	20.09	19.91	20.46	20.18	19.94	19.30	19.90	20.26	19.97	20.01	19.66	19.62	21.18	21.37	21.53	21.51	20.98	21.28	21.45	21.13	21.54	21.71	21.52	21.78	21.57	21.48	21.60
Threonine			20.20	19.70	19.43	19.49	19.25	19.62	20.02	18.66	19.94	19.03	19.28	20.34	20.43	18.90	20.35	21.20	21.44	21.93	21.55	20.62	21.66	21.58	20.82	21.35	21.92	21.58	22.09	21.89	22.02	21.47
Threose/erythrose																				14.34		13.35	12.82									12.76
Thymol	15.72	15.34									14.91		15.18					16.01										16.02			15.92	
Trisaccharide			13.68	15.48	16.09	16.79	16.35	17.14	16.89	16.77	15.65	16.36	17.16	16.85	16.87		16.64	15.46	15.83	17.48	17.61	17.43	18.35	18.37	17.98	18.64	18.75	18.99	19.34	18.92	19.07	18.76
Tryptamine/Norepinephrine							11.98	11.89	12.18		13.19	11.92	12.07	12.52	13.06	11.88	12.48					15.23	15.89	14.60	15.66	15.82		15.87	15.72		15.40	16.74
Tyrosine			19.25	19.12	18.61	19.00	18.96	19.00	19.14	18.53	19.63	18.94	19.18	19.16	19.52	18.62	19.14	21.83	21.98	22.12	22.12	21.76	21.86	21.89	21.70	22.15	22.39	22.08	22.10	21.98	22.08	22.06
Urea		17.33	26.21	26.08	26.03	26.03	25.99	25.98	25.98	25.89	25.92	25.89	25.79	25.86	25.89	25.80	25.77	26.19	25.51	26.25	26.25	26.70	25.65	25.72	25.76	25.98	26.47	26.39	26.10	25.41	26.20	26.38
Uric acid			22.80	22.03	21.86	22.41	22.43	22.76	22.63	22.02	22.70	22.33	22.90	22.36	22.88	22.22	22.55	25.20	25.17	25.71	25.31	24.98	25.24	25.36	24.84	25.03	25.25	25.31	25.24	25.63	25.35	25.23
Uridine											12.57		12.62	12.70				13.69	13.22	14.56	14.67	14.42	15.17	15.48	14.67	14.97	16.01	14.74	16.03	16.06	16.26	15.98
Valine			18.35	18.51	19.58	18.59	19.16	20.43	19.39	19.42	19.16	19.13	20.02	18.52	19.80	18.32	18.04	20.57	21.31	21.34	20.10	20.69	21.62	20.10	20.66	21.34	20.54	20.50	20.94	20.64	20.85	21.13
Xanthine																					15.36	14.22	14.65		14.65	15.48	15.51			15.59	15.20	15.36

metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID	Reverse	SimPeak	CAS
1,4:3,6-Dianhydroglucitol	12.9962				82.3	153	652-67-5
1,5-Anhydroglucitol	16.8898				94	243	154-58-5
2-Aminoadipic acid	15.3845				86.8	205	542-32-5
2-Aminopimelic acid	16.0961				68.2	225	627-76-9
2-Hydroxybutyric acid	7.7734				97.7	46	565-70-8
2-Hydroxyglutaric acid	13.775				86.5	172	13095-48-2
2-Hydroxyisobutyric acid	6.3869				58.9	10	594-61-6
2-Hydroxypyridine	6.5302				99.2	13	142-08-5
2-Hydroxyvaleric acid	8.3044				87	60	617-31-2
2-Ketobutyric acid	7.4405				80.2	34	600-18-0
2-Ketoleucine/ketoisoleucine	9.0152				92.9	78	816-66-0
2-Ketovaline	7.5443				87.5	39	759-05-7
3-(4-Hydroxyphenyl)propionic acid	15.9889				80	222	501-97-3
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF)	18.2182				93.6	274	86879-39-2
3-Hydroxydecanoic acid	14.7078				67	190	14292-26-3
3-Indolelactic acid/tryptophan	20.0724				79.4	310	1821-52-9
3-Phosphoglyceric acid	16.3834				84.5	232	820-11-1
4-Hydroxyphenylacetic acid	14.6029				77.9	188	156-38-7
4-Hydroxypyridine	8.0215				90.5	52	626-64-2
5-alpha-Coprostanol or similar oxysterol	27.7354				58	388	80-97-7
5-Hydroxylysine	18.5005				84.6	281	1190-94-9
6-Deoxyhexose	15.4842				87	208	10030-85-0
Acetoacetate	7.6446				82	41	541-50-4
Acetylsalicylic acid/Salicylic acid	13.0263				86.9	154	50-78-2
Aconitic acid	15.7895				73.7	216	585-84-2
Alanine	7.4533				98.3	35	56-41-7
Aldopentoses	14.676				83.7	189	147-81-9
Alizarin	23.3966				88.7	355	72-48-0
alpha Ketoglutaric acid	13.7987				77.6	173	328-50-7
alpha-Monopalmitin	23.527				100	357	542-44-9
alpha-Monostearin	24.9797				100	371	123-94-4
alpha-Tocopherol	27.5014				93.4	385	10191-41-0
Aminomalonic acid	12.4803				84.2	140	1068-84-4
Arachidic acid/ 1-Heneicosanol	22.4214				93.3	343	506-30-9
Arachidonic acid (also Eicosapentaenoic acid)	21.8204				91.9	336	506-32-1
Asparagine	14.9042				87.4	196	70-47-3
Aspartic acid	13.1054				81.1	156	56-84-8
Aspartic acid 2	13.2407				71.2	160	56-84-8
Barbituric acid	13.6885				71.2	170	67-52-7
beta-Alanine/3-Aminoisobutanoic acid	11.9547				72	130	107-95-9
beta-Hydroxybutyric acid	8.2579				99.3	58	150-83-4
beta-Monopalmitin	23.2603				98.4	353	23470-00-0
beta-Monostearin	24.7102				97	368	31566-31-1
beta-Sitosterol	28.978				91.4	401	19044-06-5
Campesterol	28.3397				90.6	395	474-62-4
Cholesterol	27.6628				97.1	387	57-88-5
Cholic acid or similar bile acid	28.5849				74.7	399	81-25-4
Citric acid/isocitric acid	16.5241				99.1	234	5949-29-1
Creatinine	13.5609				94.1	168	60-27-5
Cystine	20.8925				86.7	320	56-89-3
Decanoic acid	12.3815				89.4	136	334-48-5
Dehydroascorbic acid	17.4013				64.2	252	490-83-5
delta-Tocopherol	25.8618				71.1	376	119-13-1
Disaccharide	24.5781				89.9	367	6138-23-4
Docosahexaenoic acid	23.3512				95.6	354	6217-54-5
Docosanoic acid	23.9634				81.1	361	112-85-6
Erythritol/Theitol	12.9065				97.1	151	149-32-6
Erythronic acid	13.3474				96.3	162	13752-84-6
Ethanol diglycine (EDTA decomposition product)	16.6157				81	236	93-62-9
Ethanolamine	9.7678				90.9	92	141-43-5
Flavonoid or short-chain cholesterol ester	26.0609				79.6	377	480-18-2
Fructose or similar ketohexose	17.045				93.3	247	87-81-0
Fucosterol	29.0951				74.2	402	17605-67-3
gamma-Tocopherol	26.5325				88.9	381	54-28-4
Gluconic acid or similar sugar acid	17.9467				73.4	268	5027-63-4
Gluconic acid or similar sugar acid 2	18.3539				92.1	278	526-95-4
Glucose and other aldohexoses	17.4236				98.7	250	50-99-7
Glutamic acid	14.3187				98.3	182	56-86-0
Glutamine	16.0788				98.7	224	56-85-9
Glyceric acid	10.6135				93.5	109	473-81-4
Glycerol	9.8357				94.9	93	56-81-5
Glycerol 1-phosphate	15.8924				95.5	219	34363-28-5
Glycine	10.3287				99.1	103	56-40-6
Glycolic acid	7.0845				96.2	28	79-14-1
Glyoxylic acid	5.9555				97.1	4	563-96-2
Heptadecanoic acid/Octadecanol	19.9409				91.6	308	112-92-5
Heptadecanoic acid/Octadecanol 2	19.8343				95.2	306	506-12-7
Hexanoic acid	7.0613				75.5	27	142-62-1
Hexuronic acid	17.8818				79.8	266	14982-50-4
Histidine	17.6328				91	259	5934-29-2
Homoserine	14.8743				73.1	195	672-15-1
Hydroxyprolines	12.5616				88.6	142	51-35-4
Hypotaurine	14.1207				82.6	178	300-84-5
Hypoxanthine	16.4858				86.9	233	68-94-0
Isobutyrylglycine	10.0071				63.9	96	58695-42-4
Isoleucine	10.138				92.7	99	443-79-8
Ketopentoses	14.9216				81.5	197	488-84-6
Lactic acid	6.8631				99.4	23	79-33-4
Lauric acid	14.7606				92	191	143-07-7
Linoleic acid	20.4541				94.4	316	60-33-3
Lysine	17.6335				98.9	260	56-87-1
Maleic acid	10.5144				65.2	107	110-16-7
Malic acid	12.6964				91.2	146	617-48-1
Methionine	13.1281				86.2	157	63-68-3
Methionine sulfoxide 2	16.9928				77.2	246	3226-65-1
Methyl eicosatrienoate	20.9263				68.5	322	21061-10-9
Methyl linoleate	19.4202				79.1	299	112-63-0
Methyl oleate	19.4736				96.1	300	112-62-9
Methyl palmitate	17.7614				99.3	264	112-39-0
Methyl stearate	19.7077				98.9	304	112-61-8
Myoinositol	19.2448				97	295	87-89-8
Myoinositol-2-phosphate	22.0932				77.9	341	103529-92-6
Myristic acid or Pentadecanol	16.9288				94.2	244	629-76-5
N-Acetylneuraminic acid	23.7548				69.8	359	131-48-6
N-Acetyltryptophan	21.7077				88.2	334	87-32-1
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	8.4288				96.2	64	100-61-8
N-Methylglutamic acid	13.7553				58.1	171	6753-62-4
n-Octanol	7.7228				60.6	44	111-87-5
Nonanoic acid	11.1047				87.8	116	112-05-0
n-Triacontane	26.2435				65.5	378	638-68-6
Oleic acid	20.5091				98.6	317	112-80-1
O-Methylphosphate	8.5004				84.9	65	812-00-0
O-Phosphocolamine	16.1545				87	227	1071-23-4
Ornithine	15.8571				96.1	218	70-26-8
Oxalic acid	7.8595				96.9	48	144-62-7
Palmitic acid	18.9137				100	290	57-10-3
Palmitoleic acid	18.7132				99.2	287	373-49-9
Pantothenic acid	18.3281				67.4	277	137-08-6
p-Cresol	8.2094				91.6	56	95-48-7
Pentadecanoic acid/Hexadecanol	18.0775				89.2	270	36653-82-4
Pentitols	15.4077				92.3	206	488-82-4
Pentonic acids	16.0142				73.6	223	4172-43-4
Phenol	6.798				94.2	19	108-95-2
Phenylalanine	14.4425				96.9	184	63-91-2
Phosphoric acid	9.8839				98.8	94	7664-38-2
Phylloquinone	29.3952				76.9	405	84-80-0
Phytane	16.8321				69.7	242	638-36-8
Proline	10.229				98.9	101	147-85-3
Prunetin or similar isoflavone	25.6509				87.2	374	552-59-0
Pseudouridine	21.4086				85.7	327	1445-07-4
Purine riboside	22.017				60.8	340	550-33-4
Pyridine-2,6-dicarboxylic acid	15.6635				54.2	213	499-83-2
Pyrophosphate	14.8065				88.4	193	9/3/2466
Pyruvic acid	6.7449				97.9	17	127-17-3
Serine	11.0268				96.6	114	56-45-1
Serotonin	22.5482				84.5	345	50-67-9
Stearic acid	20.731				99	319	57-11-4
Succinic acid	10.4452				94.2	105	110-15-6
Sucrose and similar disaccharides	23.8181				86.3	360	57-50-1
Tetradecanedioic acid	20.0789				76.6	311	821-38-5
Tetrasaccharide	29.1013				71.7	403	470-55-3
Threonic acid	13.5504				97.5	167	12/4/3909
Threonine	11.3638				99.6	120	72-19-5
Threose/erythrose	12.2953				71.5	133	95-43-2
Thymol	10.5465				72	108	89-83-8
Trisaccharide	30.4871				87.8	408	1109-28-0
Tryptamine/Norepinephrine	20.2285				71.7	312	61-54-1
Tyrosine	17.8165				99.3	265	60-18-4
Urea	9.4858				99.4	87	57-13-6
Uric acid	19.3471				99.9	297	69-93-2
Uridine	22.4827				81.9	344	58-96-8
Valine	7.3088				99.4	31	72-18-4
Xanthine	18.5905				79	284	69-89-6