metabolite_name	1	2	3	4	5	6	7	8	13	14	15	16	17	18	19	20	25	26	27	28	29	30	31	32
2-Deoxyglucose	16.96	16.13	16.39	16.33	16.34	16.19	16.93	16.84	16.84	16.51	16.7	16.58	16.65	16.84	17.24	16.66	16.83	17.24	16.85	16.56	17.44	16.66	16.86	16.99
2-Ethylhexanoic acid		12.7	12.74	12.59		12.49	12.83	13.03		13.19					13.35			14.25	13.42			12.92	13.3	12.72
2-Hydroxybutyric acid	12.29	14.8	14.67	14.99		15.08	15.29	15.25		15.12	15.07	14.92	15.18		15.07		14.83	15.74		14.41		14.5	15.07	14.58
2-Hydroxypyridine	14.85	15.34	15.33	15.47	14.96	15.18	15.28	15.33	15.15	15.4	15.17	15.02	15.27	15.32	15.46	15.18	15.41	15.65	15.64	15.23	15.62	15.35	15.41	15.19
2-Hydroxyvaleric acid		12.33	12.12	12.97	12.32	12.89	12.62	13.27	12.33	12.75	12.32	12.25	12.59	12.18	13.1	12.7	13.43	13.17	13.47	12.88	14.95	13.01	12.58	12.88
2-Ketoleucine/ketoisoleucine	18.98	19.39	19.31	19.36	18.6	19.26	19.72	19.65	19.32	19.6	19.48	19.17	19.56	19.81	19.89	19.6	19.26	20.13	19.86	19.29	19.54	19.56	19.75	19.57
2-Ketovaline	16.88	17.26	16.95	17.08	16.35	17.13	17.29	17.65	16.88	17.51	17.29	16.93	17.41	17.4	17.78	17.49	17.01	17.81	17.64	17.1	17.7	17.39	17.45	17.39
3-Indolelactic acid/tryptophan	12.37	11.56	12.09	12.3	12.14	12.43	12.18	12.84		12.6		12.37	13.04	12.89	13.04	12.8		13.2	11.57		14.14	12.88	13.2	12.95
3-Phenyllactic acid		12.46	12.52	12.86		13.22	12.63	14.02		13.27			13.54	13.11	13.74		14.26		14.04		15.21	13.85		
4-Hydroxyphenylpyruvic acid	14.92	15.22	15.01	14.85		14.2		13.84		16.3		16.13			15.53		14.08	15.72	14.53	14.89	15.3	14.63		
5-(Hydroxymethyl)furfural		14.66					15.13	15.02		15.23			15.14		15.12	14.65	15.59	15.04	14.61		14.72			14.6
5-Hydroxytryptophan				13.29				12.45		13.12														
6-Aminohexanoic acid/delta-Aminolevulinic acid	12.53	13.2	13.58	14.12		13.09	13.28	14.38		13.6	13.53	14.41			13.94	13.96	13.5	14.35	13.78	14.57		13.38	13.34	13.89
Alanine	22.36	22.16	22.32	22.39	22.27	22.43	22.34	22.44	22.41	22.54	22.36	22.51	22.57	22.63	22.74	22.15	22.57	22.76	22.69	22.47	22.81	22.41	22.58	22.55
Aldopentoses	18.14		18.8	18.45		18.22	18.53	18.22		17.16		18.28	18.32	18.73		18.34	18.47	19.01	18.81	18.4	18.91	18.63		16.72
Allantoin	18.23	17.96	18.13	18.23	17.85	18.02	17.7	18.14	17.75	18.02	18.18	18.26	18.05	18.45	18.01	17.66	17.86	17.98	17.96	18.05	18.17	17.64	18.25	17.81
alpha Ketoglutaric acid	19.24	18.97	19.12	19.22	18.58	19.09	19.23	19.52	19.16	19.62	19.27	19.31	19.68	19.61	19.94	19.25	20.03	20.29	19.98	19.59	20.08	19.59	19.69	19.28
alpha-Monopalmitin	19.69	19.72	19.77	19.81	19.2	19.2	19.62	19.84	19.54	19.98	19.5	19.57	19.87	19.66	20.03	20.04	19.42	20.63	20.21	19.75	20.38	19.81	20.39	19.79
alpha-Monostearin	22.8	22.87	23.08	22.89	22.45	22.52	22.65	22.89	22.78	22.97	22.68	22.94	22.89	22.82	23.06	23.13	22.63	23.56	23.41	22.7	23.41	23.01	23.64	22.87
Aminomalonic acid	18.6	18.88	18.97	18.93	18.17	18.38	19.15	18.45	19.29	19.6	19.89	18.81	18.9	19.66	19.65	18.12	18.52	19.46	19.09	18.67	18.77	18.07	19.38	18.9
Arginine	15.04	15.15	15.94	14.81	14.16	15.42	15.66	15.67	14.91	15.62	15.92	15.94	16.22	16.56	16.84	15.45	15.56	15.99	15.62	15.63	17.06	15.47	17.06	15.39
Asparagine	18.36	18.4	18.59	18.64	17.89	18.01	18.4	18.43	18.66	18.96	18.83	18.75	18.86	19.14	19.13	17.82	18.6	19.16	18.81	18.27	18.25	18.31	18.75	18.14
Aspartic Acid	15.64	15.68	15.9	15.73	15.24	15.56	15.94	15.94	15.73	16.24	16.07	15.84	16.18		16.62	15.55	15.84	16.66	16.01	15.99	16.34	16.36	16.14	15.85
Benzoic acid	15.33	15.81	15.85	15.55	14.42	15.62	16.36	16.55	16.06	16.08	16.09	15.73	15.7	15.78	16.64	15.75	16.24	17.1	16.68	15.08	16.15	16.08	16.27	15.98
beta-Alanine	13.77	14.52	14.62	14.13	13.32	13.57	15.11	15.02	14.81	14.95	15.17	14.43	15.01	14.69	15.45	14.71	14.38	15.39	14.9	15.08	14.25	14.38	15.2	15.32
beta-Monopalmitin		13.18	13.76											13.92	14.63			14.96			14.53			
beta-Monostearin	17.59	17.79	18.06	17.87	17.17	17.55	17.68	17.86	17.71	18.07	17.8	17.51	17.82	17.7	18.04	17.85	17.41	18.61	18.25	17.6	18.3	17.71	18.58	17.8
Cholesterol	18.54	18.08	18.28	18.18	17.97	18.03	17.77	17.93	18.54	18.11		17.74	18.16	17.52	17.67	17.78	18.04	18.4	18.46	17.33	18.63	17.57	18.07	17.83
Citric acid/isocitric acid	19.12	19.28	18.93	19.37	19.01	19.46	19.2	19.68	18.73	19.64	19.01	19.26	19.37	19.55	19.64	19.34	19.51	20.04	19.61	19.45	19.97	19.72	19.37	19.51
Cysteine/Creatinine (co-elution)	16.71	16.46	16.66	16.72	16.31	16.51	16.75	16.96	16.84	17.12	16.63	17.16	17.22	17.11	17.45	16.82	16.98	17.58	17.32	16.96	16.95	17.09	17.21	17.32
Cysteinesulfinic acid	11.92		13.37					14.73									12.15							
Cystine	20.43	20.69	20.6	20.67	20.15	20.42	20.39	20.43	20.43	20.87	20.65	20.36	20.62	21.01	20.82	20.19	20.29	21.09	20.85	20.22	20.85	20.4	20.93	20.56
Erythronic acid/Threonic acid	18.14	18.1	18.18	18.4	17.75	18.15	18.63	18.59	18.41	18.6	18.52	18.31	18.88	18.86	18.99	18.36	18.61	19.13	18.92	18.49	18.94	18.48	18.8	18.5
Ethanolamine		13.07	13.44	13.71	12.99	13.49	13.58	13.71	13.42	13.38	14.09	13.53	13.92	13.44	13.08	13.02		14.21	13.66	13.37	13	13.41	13.66	13.62
Fructose or similar ketohexose	23.97	23.99	24.02	24.01	23.76	23.97	24.12	24.16	24.03	24.32	24.09	24.1	24.24	24.38	24.53	24.15	24.36	24.77	24.49	24.16	24.58	24.32	24.43	24.17
Fumaric acid	15.51	15.55	15.3	15.65	14.85	15.17	15.59	16.03	15.65	15.74	15.69	15.53	16.01	15.96	16.05	15.84	16.03	16.62	16.25	15.52	16.5	15.83	15.88	15.55
gamma-Aminobutyric acid	16.73	17.66	17.15	17.31	16.25	17.14	17.6	18.05	17.51	17.74	17.49	16.7	17.86	17.57	18.17	17.63	17.92	19.18	18.23	16.91	18.7	17.82	17.56	17.22
Gluconic acid or similar sugar acid	17.27	17.21	17.27	17.35	16.82	16.97	17.38	17.4	17.38	17.5	17.58	17.4	17.68	17.7	17.79	17.48	17.3	17.96	17.61	17.23	18.03	17.55	17.65	17.39
Glucose and other aldohexoses	27.92	27.72	27.7	27.58	27.7	27.62	27.68	27.92	27.6	27.68	27.69	27.64	27.34	27.22	27.28	27.71	27.42	27.64	27.75	27.71	27.08	27.35	27.85	28.07
Glutamic acid	23.98	24.21	24.13	24.13	23.61	24.06	24.49	24.45	24.32	24.62	24.65	24.29	24.56	24.8	25.01	24.39	24.39	25.1	24.79	24.34	24.74	24.49	24.89	24.54
Glutamine	21.06	22.44	22.32	21.73	21.23	21.1	22.55	21.19	22.42	22.54	23.1	22.24	22.72	23.25	23	21.79	20.77	22.22	21.59	21.4	20.02	22.07	23.2	22.9
Glyceric acid	15.27	15.25	15.25	15.34	15.08	15.25	15.89	15.9	15.53	15.31	15.19	15.38	15.94	15.86	16.18	15.76	15.89	16.28	16.03	15.56	15.86	15.09	16.06	15.74
Glycerol	20.76	21.79	20.62	20.49	21.39	21.59	20.8	21.89	21.95	22.19	22.07	20.61	22.17	23.09	22.45	21.87	22.16	22.61	22.28	21.79	21.71	20.69	22.28	20.94
Glycerol 1-phosphate	12.59	13.62	13.8	13.5	11.24	13.52	13.63	13.88	14.04	14.39	13.91	13.96	12.77	13.85	14.6	13.47	14.29	14.63	14.4	13.78	14.59	14.01	14.25	14.18
Glycine	23.2	23.09	23.06	23.07	22.78	23.05	23.42	23.48	23.22	23.43	23.33	23.19	23.47	23.42	23.61	23.28	23.56	23.91	23.68	23.37	23.88	23.36	23.61	23.3
Glycolic acid			15.4	15.22		15.4	15.5	15.67		15.59	15.37	15.04		15.67	15.65	15.38	15.34	16.07	15.95	15.12	16.1	15.1		
Hexitols	22.22	22.33	22.33	22.08	21.94	22.16	22.46	22.42	22.18	22.46	22.35	22.31	22.59	22.71	22.76	22.46	22.62	23.02	22.66	22.38	22.99	22.57	22.68	22.49
Hexuronic acid	15.32											15.79				13.98			15.72					16
Histidine	19.91	19.87	19.8	20.12	19.64	19.68	19.84	19.97	19.91	20.05	20.14	19.96	19.99	20.17	20.13	19.61	20.23	20.37	20.31	19.88	18.9	20.06	19.81	20.04
Hydroxyprolines	17.36	17.08	17.47	17.25	17.19	17.39		17.47	17.29			17.01				17	16.84			17.59		17.39		17.21
Isoleucine	22.53	22.65	22.77	22.68	22.31	22.7	22.9	23.05	22.97	23.02	23.1	22.66	23.03	23.02	23.05	22.59	22.72	23.46	23.11	22.58	22.8	23.02	23.17	23.07
Isomaltose or similar disaccharide	16.28	16.51	16.29	16.46	15.83	16.1	16.04	16.05	15.99	16.32	16.19	15.9	16.12	16.39	15.91	16.08	15.99	16.87	16.69	15.97	16.38	16.09	16.47	16.38
Ketopentoses	16.68			16.93	14.92	17.97	18.53	17.34	15.39	17.16		14.37	18.32	18.73		18.34	18.47	17.7	17.63	17.19	18.09	17.14		16.72
Lactic acid	27.28	27.31	27.09	27.33	27.11	27.43	27.39	27.61	27.31	27.5	27.2	27.21	27.51	27.42	27.52	27.39	27.47	27.79	27.65	27.3	27.78	27.46	27.49	27.37
Leucine	22.54	22.12	22.43	22.12	21.72	22.14	22.86	22.42	22.41	22.92	22.9	22.65	22.58	23.09	22.81	22.19	22.98	23.26	23	22.65	22.35	22.67	22.7	22.48
Lysine	24.05	24.08	24.08	24.15	23.83	24.07	24.2	24.15	24.04	24.36	24.26	24.06	24.28	24.52	24.48	24.1	24.34	24.64	24.46	24.11	24.66	24.33	24.38	24.26
Malic acid	18.31	18.14	18.09	18.18	17.88	18.24	18.47	18.69	18.42	18.7	18.43	18.29	18.77	18.56	19.02	18.26	18.91	19.36	19.02	18.56	19.24	18.56	18.57	18.45
Maltose or similar disaccharide		14.65	14.49	14.51	14.37	14.57	13.08	14.8	15.05	14.74	14.77		14.72	12.84	14.54	14.58	14.27	15.34	15.17	14.56	14.52	14.63	14.83	14.69
Methionine	19.91	20.06	20.14	20.18	19.48	20.12	20.28	20.32	20.26	20.61	20.51	20.36	20.81	20.85	20.96	20.15	20.5	20.9	20.78	20.38	20.53	20.6	20.84	20.54
Methionine sulfoxide	16.48		15.21	14.67	16.03	14.32	16.15	15.57	15.86	15.01	15.16	14.55	15.06	15.4	15.77	15.19	15.36	16.24	14.04	15.21	16.67	14.98	15.05	15.86
Methylglutamic acid	12.76	14.07	13.07	13.63	11.98	12.81			13.33	13.85		13.56		14.1	14.1		13.47	14.21				13.69	13.97	13.5
Myoinositol	22.84	22.91	22.87	22.87	22.45	22.64	22.83	22.74	22.84	23.11	23	22.81	22.96	23.14	23.11	22.83	22.96	23.49	23.16	22.84	23.32	22.9	23.13	22.94
Myristic acid or Pentadecanol	15.37	14.91	15.54	15.56	14.98	15.39	15.28	16.5	15.27	15.86	15.57	15.51	15.81	15.54	16.26	15.18	15.98	15.9	15.84	15.65	16.68	15.82	16.21	
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	12.9			13.01						13.14				13.36						13.05	13.38			
Nicotinamide	15.39	13.04	14.92	14.61		14.93	15.21	15.46	15.44		15.47		14.47	15.52	16.2	15.52	15.51	16.24	15.93	15.17	16.14	15.32	15.62	15.19
Norepinephrine/Methyltryptamine		12.09	12.61							13.2		12.7		13.3	13.01	12.8		12.93			12.61			
Ornithine	21.67	21.75	21.84	21.71	21.41	21.61	21.88	21.67	21.67	22.14	22.08	21.77	22.01	22.27	22.4	21.58	21.79	22.36	21.99	21.82	21.86	22.34	22.27	21.98
Palmitic acid	19.62	19.58	19.43	19.34	19.22	19.52	19.84	19.76	19.76	19.54	19.88	19.48	19.95	19.85	19.75	19.91	20.1	20.29	20.09	19.18	19.96	19.24	19.44	19.53
Pantothenic acid	18.47	18.63	18.7	18.49	18.22	18.37	18.7	18.73	18.51	19.04	18.78	18.4	18.8	18.99	19.03	18.7	18.86	19.31	18.9	18.48	19.28	18.81	19	18.69
Pentitols	18.11	17.78	17.77	18.11	17.89	18.17	18.26	18.45	17.8	18.11	18.02	18.18	18.28	18.31	18.48	18.22	18.51	18.56	18.57	18.32	18.83	18.37	18.37	18.09
Pentonic acids		13.6									14.25		13.43	14.51	14.64	14.11		16.02	15		15.39		14.38	14.35
Phenylalanine	22.53	22.51	22.49	22.48	22.12	22.48	22.91	22.78	22.65	22.91	22.87	22.71	22.97	23.15	23.33	22.57	22.86	23.3	23.09	22.72	23.18	22.81	23.1	22.9
Phosphoric acid	20.28	19.54	19.66	19.76	19.93	19.86	20.08	20.26	20.24	20.59	19.48	20.02	20.7	19.21	20.93	19.87	21.61	20.84	20.81	20.06	22.07	20.38	20.29	20
Proline	21.29	20.92	20.86	20.98	20.91	21.26	21.16	21.52	21.17	21.23	21.07	21.02	21.43	21.41	21.48	20.9	21.64	21.72	21.67	21.31	21.71	21.22	21.23	21.22
Pseudouridine	14.14	14.94	14.27	14.89	13.89	14.27	14.65	14.73	14.61	14.91	15.54	14.71	14.42	15.38	14.97	15.41		15.89	15.18	14.61	15.82	14.9	15.74	15.56
Putrescine	12.53	13.2	13.58	14.12		13.09	13.28	14.38		13.6	13.53	14.41		12.84	13.94	13.96	13.5	14.35	13.78	14.57		13.38	13.34	13.89
Pyridoxine	18.88	18.87	19.26	18.82	17.61	18.72	18.9	19.2	18.62	19.09	18.66	18.8	19.26	18.91		20.25	20.07	20.33	19.95	19.02	19.17	19.53	18.94	15.83
Pyruvic acid	19.67	20.43	20.3	20.1	19.46	19.83	20.12	20.17	20.19	20.64	20.44	20.02	20.05	20.64	20.59	20	19.52	20.53	20.54	20.1	19.48	20.02	20.5	20.27
Serine	22.54	22.49	22.57	22.53	22.31	22.56	22.85	22.74	22.53	22.97	22.9	22.66	23.09	23.18	23.41	22.49	22.8	23.39	22.99	22.78	22.95	22.93	23.15	22.99
Serotonin																		12.62	12.22		12.57	11.73	12.56	
Stearic acid	20.03	19.91	20.29	20.17	19.58	19.92	20.07	20.57	20.01	20.32	20.13	19.63	20.05	19.98	20.38	20.1	20.15	20.67	20.35	19.93	20.69	19.93	20.22	19.69
Succinic acid	19.83	19.86	19.73	19.74	19.41	19.71	20.32	20.33	19.97	20.22	20.22	19.76	20.28	20.37	20.63	20.07	20.1	20.93	20.47	19.91	20.56	20.02	20.39	20.09
Threitol/Erythritol	20.54	20.5	20.53	20.5	20.12	20.41	20.94	20.97	20.71	21.01	20.95	20.64	21.03	21.03	21.27	20.85	20.96	21.37	21.09	20.71	21.33	20.93	21.05	20.83
Threonine	23.12	22.97	22.98	23.15	22.82	23.14	23.38	23.47	23.27	23.43	23.38	23.27	23.83	23.79	23.99	23.01	23.67	23.98	23.71	23.41	23.73	23.43	23.79	23.55
Thymine											12.1							15.15	13.8		14.41		13.73	
Tryptophan	19.94	20.08	19.98	20	19.63	19.84	19.98	19.95	20.06	20.33	20.29	20.03	20.16	20.54	20.36	19.76	20.09	20.73	20.44	20.05	20.55	20.23	20.57	20.41
Tyrosine	23.32	23.23	23.39	23.3	23.02	23.27	23.49	23.41	23.3	23.55	23.45	23.34	23.59	23.73	23.65	23.25	23.63	23.88	23.63	23.39	23.82	23.48	23.6	23.41
Uracil	14.46	14.99	15.18	14.97	9.54	15.19	15.72	15.82	14.2	15.54	15.65	15.07	15.36	16.01	16.16	15.04	14.95	16.37	16.12	14.83	15.72	15.45	15.94	15.6
Urea	21.99	22.09	21.9	22.12	21.5	22.03	22.43	22.47	22.27	22.48	22.46	22.06	22.5	22.52	22.73	22.34	22.37	22.9	22.68	22.22	22.79	22.3	22.52	22.34
Uric acid	15.68	16.38	16.45	16.49	15.7	16.33	16.38	16.59	16.31	16.88	16.63	16.53	16.73	16.97	16.94	16.37	16.6	17.18	16.95	16.5	17.15	16.67	17.07	16.67
Valine	22.28	22.13	22.19	22.15	21.82	22.13	22.5	22.32	22.4	22.59	22.53	22.3	22.49	22.79	22.7	21.81	22.36	22.85	22.61	22.26	22.61	22.48	22.7	22.41
Xanthine	15.25	16.2	15.73	16.28	14.86	15.51	16.22	15.93	15.51	16.68	16.79	15.99	16.27	16.58	16.8	15.72	16.11	17.02	16.78	16.11	16.8	16.37	16.91	16.43

metabolite_name	CAS
2-Deoxyglucose	61-58-5
2-Ethylhexanoic acid	149-57-5
2-Hydroxybutyric acid	565-70-8
2-Hydroxypyridine	142-08-5
2-Hydroxyvaleric acid	617-31-2
2-Ketoleucine/ketoisoleucine	816-66-0
2-Ketovaline	759-05-7
3-Indolelactic acid/tryptophan	1821-52-9
3-Phenyllactic acid	828-01-3
4-Hydroxyphenylpyruvic acid	156-39-8
5-(Hydroxymethyl)furfural	67-47-0
5-Hydroxytryptophan	4350-09-8
6-Aminohexanoic acid/delta-Aminolevulinic acid	60-32-2
Alanine	56-41-7
Aldopentoses	24259-59-4
Allantoin	97-59-6
alpha Ketoglutaric acid	328-50-7
alpha-Monopalmitin	542-44-9
alpha-Monostearin	123-94-4
Aminomalonic acid	1068-84-4
Arginine	74-79-3
Asparagine	70-47-3
Aspartic Acid	56-84-8
Benzoic acid	65-85-0
beta-Alanine	107-95-9
beta-Monopalmitin	23470-00-0
beta-Monostearin	31566-31-1
Cholesterol	57-88-5
Citric acid/isocitric acid	5949-29-1
Cysteine/Creatinine (co-elution)	52-90-4
Cysteinesulfinic acid	1115-65-7
Cystine	56-89-3
Erythronic acid/Threonic acid	13752-84-6
Ethanolamine	141-43-5
Fructose or similar ketohexose	57-48-7
Fumaric acid	110-17-8
gamma-Aminobutyric acid	56-12-2
Gluconic acid or similar sugar acid	526-95-4
Glucose and other aldohexoses	50-99-7
Glutamic acid	56-86-0
Glutamine	56-85-9
Glyceric acid	473-81-4
Glycerol	56-81-5
Glycerol 1-phosphate	34363-28-5
Glycine	56-40-6
Glycolic acid	79-14-1
Hexitols	87-78-5
Hexuronic acid	14982-50-4
Histidine	5934-29-2
Hydroxyprolines	51-35-4
Isoleucine	443-79-8
Isomaltose or similar disaccharide	499-40-1
Ketopentoses	488-84-6
Lactic acid	79-33-4
Leucine	61-90-5
Lysine	56-87-1
Malic acid	617-48-1
Maltose or similar disaccharide	69-79-4
Methionine	63-68-3
Methionine sulfoxide	3226-65-1
Methylglutamic acid	6753-62-4
Myoinositol	87-89-8
Myristic acid or Pentadecanol	629-76-5
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	100-61-8
Nicotinamide	98-92-0
Norepinephrine/Methyltryptamine	51-41-2
Ornithine	70-26-8
Palmitic acid	57-10-3
Pantothenic acid	137-08-6
Pentitols	87-99-0
Pentonic acids	17812-24-7
Phenylalanine	63-91-2
Phosphoric acid	7664-38-2
Proline	147-85-3
Pseudouridine	1445-07-4
Putrescine	110-60-1
Pyridoxine	65-23-6
Pyruvic acid	127-17-3
Serine	56-45-1
Serotonin	50-67-9
Stearic acid	57-11-4
Succinic acid	110-15-6
Threitol/Erythritol	6968-16-7
Threonine	72-19-5
Thymine	65-71-4
Tryptophan	73-22-3
Tyrosine	60-18-4
Uracil	66-22-8
Urea	57-13-6
Uric acid	69-93-2
Valine	72-18-4
Xanthine	69-89-6