metabolite_name	S1	S2	S3	S4	S5	S31	S32	S33	S34	S35	S6	S7	S8	S9	S10	S11	S12	S13	S14	S15	S21	S22	S23	S24	S25	S41	S42	S43	S44	S45	S16	S17	S18	S19	S20	S36	S37	S38	S39	S40	S26	S27	S28	S29	S30	S46	S47	S48	S49	S50
1,3-Dihydroxyacetone			16.75	20.6	20.36	16.18							14.5	15.78	16.06				18.76		18.28										16.41	13.89	16.38					16.38	16.41	16.12	17.06				17.32				18.33	
1,4:3,6-Dianhydroglucitol	21.62	20.78	22.15	21.99	22.13	21.94	21.73	20.57		21.82	21.47	20.55	22.23	22.18	21.95	21.54	21.31	20.68	20.92	21.55	20.96	21.14	21.91	21.9	21.99	21.81	21.72	21.77	21	19.48	21.27	20.98	21.52	21.53	22.24	21	21.18	21.24	20.93	21.65	21.87	21.43	21.37	21.71	21.57	20.6	20.63	21.54	20.9	21.57
1,5-Anhydroglucitol	24.96	24.3	24.58	25.27	25.19	25.26	25.3	24.8		25.2	25	24.38	24.95	24.68	25.09	24.69	24.85	24.76	25.36	24.89	24.37	25.14	24.95	25.56	24.18	24.26	25.15	24.87	24.89	22.83	25.17	24.17	25	25.15	25.27	25.13	24.9	24.57	24.63	24.91	25.02	24.45	24.65	24.81	25.24	24.34	24.59	25.11	24.68	25.07
1-Dodecanol	17.72	17.13		18	19.33	19.36	18.8	19.03		18.87	17.63	17.03	17.37	18.8	19.39	19.6	18.43	18.34	18.99	17.94	16.45		17.17	17.4	19.23	19.9	18.78	18.95	18.92	16.99	17.7	17.15	17.45	17.6	19.28	18.83	18.41	19.11	18.59	18.52	17.57	17.2		18.21	19.18	18.26	17.97	18.87	18.91	17.55
1-Eicosanol/Nonadecanoic acid		17.69	17.7			17.87	18.67	18.47		18.09	18.48	17.04		17.91	19.49		18.55	18.58	18.2	17.78	18.87	17.53		17.33	17.56	18.03			18.6	15.35		16.84		18.94			18.34	18.56	18.16	18.4		18.82	17.17	20.18		17.66	17.9	19.05	18.14	18.36
2-Aminoadipic acid	22.51	21.99	19.9	22.16	22.27	22.56	22.2	22.09	22.28	22.43	22.44	21.84	22.16	22.56	22.57	21.8	21.99	22.1	22.17	22.11	21.89	21.84	22.44	22.46	22.28	22.48	22.06	21.81	22.13	20.68	22.35	21.25	22.01	22.37	22.48	21.88	22.26	21.88	21.51	22.32	22.54	21.81	22.28	22.14	22.24	21.25	21.76	22.34	19.11	22.32
2-Deoxyuridine	14.49	13.75	16.01		14.46	16.04	15			15.95	13.95	13.58	15.51		14.56	14.85	14.95	14.94		14.87		14.3	15.02		13.83		16.42	15.4					16.87	15.68	15.77	15.27		14.27		14.86		13.47	14.89				14.19	15.13		15.47
2-Ethylhexanoic acid					14.48	13.57	12.7	12.69		13.21	14			15.11		13.06		11.97						14.14	13.09		12.9	12.73	11.99		13.32	11.91		12.61	12.99						13.8				12.94		11.86	13.03		12.54
2-Hydroxybutyric acid	19.26	18.91	20.08	18.98	18.56	19.54	18.92	18.13		19.16	18.7	18.12	19.56	19.39	17.99	18.54	17.59	18.13	18.44	17.7	19.12	19.62	17.86	18.86	19.12	17.48	18.95	16.8	18.03	16.26	19.75	19.41	19.29	18.85	17.31	19.05	18.49	18.15	17.78	18.56	19.72	18.5	19.75	19.41	19.23	18.33	18.86	18.73	16.77	19.17
2-Hydroxyglutaric acid	18.17		17.09		18.38	18.29	18.71	17.69		18.18	18.01	17.03	17.69	17.79	18.12	18.08	17.69	17.64	17.46	17.22		16.55	17.27	17.35		17.11	18.05	18.24	17.52		18.14		17.03	17.5	18.32	18.03	17.83	17.24		17.31	18.4		16.84	17.68	18.07	17.46	17.48	17.89		18.09
2-Hydroxypyridine	19.33	17.93	19.22	17.99		18.31	18.49	19.23		19.32	19.56		18.69	18.58	17.82	17.88	18.05	18.63	17.91	18.3		19.07	18.1	18.32	17.8	17.38	18.29	18.67	18.58	19.25	18.26	18.7	19.23	19.05	18.89	18.21	17.86	18.78	18.84	18.84	18.23	18.34	18.19	17.98	19.06	17.97	17.97	19.2		18.89
2-Ketoisoleucine	23.91	22.71	23.23	24.43	24.57	24.06	24.09	23.88		24.25	24.23	23.2	23.59	24.85	24.53	23.76	23.29	23.51	24.28	24.39	23.4	23	23.32	23.81	24.53	23.93	23.9	24.37	24.17	22.86	23.8	23.32	23.1	24.44	24.41	23.79	23.41	23.84	24.05	24.1	24.37	23.31	23.17	24.24	24.21	22.99	22.96	23.83	24.18	24.2
2-Ketoleucine	16.18	15.29	16.84	17.22	17.4	16.35	16.31	15.94		16.75	17.31	13.98			16.87	16.1	15.82	15.94	16.59	17.36	17.15			17.67	17.15	15.62	16.31	15.37	16.7	16.25	17.28			16.78		15.97	15.73		15.95	16.43	16.92		15.29	16.68		14.73	15.79	15.83	15.76	17.84
2-Ketovaline	18.02					18.05					17.32		17.14	17.26	18.73	16.93						17.16		17.45	18.2		17.45				17.73			17.65	17.21	17.4					17.97				17.38					18.24
2-Phenylacetic acid						13.53									13.87							14.41	15.37				13.77																15.05							
3-(3-Hydroxyphenyl)propionic acid	18.35	17.29	16.92	18.09	17.68	17.44	18.18	17.12		17.29	17.28	17.24	17.96	16.6	18.05	16.39	17.21	16.97	17.58	17.97	17.13	17.17	16.17	17.27	17.74	16.82	17.82	17.57	17.93	13.91	17.76	16.53	16.39	17.57	17.85	16.89	18.01	17.11	17.45	17.54	18.08	16.47	17.46	17.58	16.7	17.3	17.22	17.57	17.73	17.61
3-(4-Hydroxyphenyl)propionic acid	17.24	16.25	15.97	17.09	16.32	16.97	17.6	17.21		17.35	16.98	15.38	16.79	16.54	17	15.75	17.27	16.81	16.96	16.71	15.51	15.5	15.54	16.17	16.71	15.95	17.76	17.19	17.29	16.78	17.56	14.23	15.47	17.79	16.6	17.08	17.33	16.41	16.32	16.69	17.42	15.04	15.98	16.8	16.79	16.12	16.67	16.6	16.69	17.76
3-Aminoisobutyric acid/beta-Alanine	18.21	15.86	17.5	18.08	19.17	18.73	18.14	18.39		17.79	17.85	15.95	17.81	18.83	18.96	16.98		17.4	19.21	17.83	16.6	18	18.22	19.54	18.33	15.88	18.49			15.45	17.87	17.22	17.55	19.4	18.9	17.5	16.9	17.69	16.43	17.28	18.52	17.8	16.95	18.29	18.98	17.18	16.79	17.8	16.97	17.85
3-Indolelactic acid/Tryptophan	17.52	16.86	17.49	17.1	17.35	17.78	17.88	18.31		18.82	18.1	16.22	18.09	16.71	17.27	17.61	17.75	16.91	17.87	17.98	16.67	17.02	17.86	16.58		17.23	18.63	17.75	18.17		18.23	15.38	17.21	17.01	17.66	17.94	17.5	16.8	17.81	17.88	18.05	16.73	16.71	17.32	16.46	17.42	17.48	17.62	17.11	18.51
3-Nitrotyrosine, but more likely tryptophan	17.77			17.73	17.63	18.33					17.84		17.17			16.69				16.94	16.6		16.87				17	17.47			17.35		16.42	15.53	18.33	16.82					17.56			17.33	18.29	17.28			16.17	
4-Hydroxymandelic acid		14.5	14.88				15.09	14.87		14.96	14.4		14.57				14.81			14.33			14.85				14.87						14.52		14.76		14.53				15.59		15.35				13.81			14.84
4-Hydroxyphenylacetic acid		17.13	17.99				17.4	18.82		18.2	15.84	17.62	17.1		15.49	18.07	18.17	16.86	16.42	17.6	16.69		16.79	15.16	17.88	17.2	17.43	18.57	18.6			16.97	18.17	17.44		18.54	17.36	16	16.39	18.49		16.11	18.21					17.22	17.02	18.41
4-Hydroxypyridine			19.17	18.65	18.85			18.93					16.8	18.61	17.46				16.02	19.09		18.17	16.62	18.08	16.82					16.24		15.95		17.5						18.14		16.8	17.92							
5-alpha-Coprostanol or similar oxysterol	19.89	19.02	19.42	18.93	20.07	19.74	19.23	19.22		19.79	19.96	18.98	19.47	19.45	19.6	19.48	19.21	18.81	19.32	18.98	20.57	20.46	19.62	19.76	19.69	19.97	19.24	19.39	18.5		19.75	19.22	19.29	19.72	19.57	19.46	19.43	18.93	18.39	19.72	19.78	20.03	19.6	20.04	19.36	18.91	18.46	19.36	18.64	19.95
5-Hydroxylysine							15.01								15.14		13.2																				14.91										13.58	14.67		13.76
6-Deoxyhexose	18.35	18.23	17.93	17.66	17.9	17.98		18.28		18.64	17.94	18.59	18.12	17.92	18.48	17.63	18.01	17.74	18.4	17.66	17.74	19.68	19.15	17.14	17.94	16.74	17.6	17.64	18.15	16.13	18.1		19.35	17.83	18.25	17.71	18.1	17.97	18.71	17.88	18.29	18.63	19.03	17.87	18.19	17.62		18.16	16.32	
6-Hydroxynicotinic acid			16.06	13.6	13.46		15.67	14.91		15.86		15.09	14.63	14.05	12.8		14.3	14.79		16.44	15.39	14.47	12.76				14.27	14.45	15.96		14.78	14.5	13.74	13.79	15.34			14.76	15.17	14.93	15.22			13.69	14.81		14.23	15.27	15.66	15.24
Acetoacetate/2-Aminoisobutanoic acid	18.24	19.01	16.77	20.09	21.15	18.99	18.3			17.71	18.39	18.96	16.43	21.38	19.93	18.34	15.65	17.99	19.6	19.19	18.43	18.76	17.5	19.04	20.87	18.64	17.91		18.97	17.86	18.09	16.2	18.74	19.05	17.72	17.76	17.49	18.68	18.53	18.02	18.58	18.61	19.04	19.82	19.7	18.37	16.58	17.52	19.66	18.16
Acetylsalicylic acid/Salicylic acid		11.54					14.05	13.6									13.12							12.56			13.96	12.79			13.31				13.05												13.65			
Adenosine/Inosine	14.79			14.9	17.13																										14.89		16.76		15.89						14.84				15.74					
Alanine	22.75		20.93	20.1	20.5	22.63	22.53	22.95		22.03	23.86	18.89	22.57	21.52	20.17	21.63	23.52	21.85	20.53	19.98	21.75	22.37	22.4	21.67	19.57	19.06	23.42	22.95	21.89	21.54	22.69	21.38	22.45	21.83	22.64	21.89	22.28	22.43	19.97	21.44	22.89	21.45	19.87	20.21	22.04	21.69	22.66	22.27	19.67	22.65
Aldopentoses	23.06	20.74	21.51	22.54	22.58	21.78	22.13	19.6		22.34	22.65	21.37	21.7	21.43	21.71	21.83	21.22	20.98	22.59	22.06	21.49	21.68	22.12	22.14	20.85	19.7	20.17	19.23	22.22	20.23	23	20.45	21.56	20.62	21.5	20.32	20.42	21.41	22.53	22.39	22.88	21.32	20.68	22.48	22.18	19.71	18.17	20.33	22.49	22.3
Alizarin		13.19													15.79						15.66			15.64	14.51	13.83		15.95						12.57	16.14											15.57				
Allantoin	18.48	18.79	19.42		18.88	18.31	19.28	21.03		21.76	18.27		21.41	16.63	18.52	19.56	19.17	20.42		20.41	17.89	18.98	17.21	16.59		18.91	19.49	21.49	19.8		19.42	19.84	20.2	16.87	19.95	20.81	20.84	21.28	16.04	21.33	18.49		19.59		17.75	18.72	19.32	21.12	16.75	20.1
alpha Ketoglutaric acid	22.48	18.88	20.34	20.59	22.06	21.03	21.29	20.48		21.45	22.29	20.25	21.57	18.64	21	20.14	20.62	19.9	20.39	19.15	21.5	20.28	20.19	21.84	20.55	17.41	21.4	20.16	20.31	16.12	22.54	17.61	19.82	21.03	20.95	20.45	20.78	19.14	20.1	20.74	22.34	17.11	19.65	19.68	20.72	19.71	20.2	21.38	19.56	22.09
alpha-Monopalmitin	23.79	23.24	23.57	24.16	24.37	24.39	23.74	24.01		23.83	23.75	22.94	23.58	24.33	24.17	24.13	23.81	23.67	24.87	24.31	23.7	24.95	23.61	24.21	24.28	24.17	24.17	24.05	23.9	24.98	23.85	24.97	23.56	24.1	24.33	24.13	24.07	23.77	24.18	24.43	23.88	25.18	23.35	24.01	24.21	24.44	23.59	23.94	24.25	23.77
alpha-Monostearin	26.23	25.72	26	26.59	26.56	26.84	26.11	26.4		26.2	26.05	25.37	26.03	26.57	26.55	26.47	26.33	26.18	26.03	26.77	25.85	26.4	26.34	26.69	26.52	26.44	26.57	26.53	26.29	26.12	26.12	27.09	26.22	26.4	26.56	26.4	26.34	26.3	26.69	26.7	26.29	26.43	25.92	26.41	26.71	26.68	26.12	26.34	26.75	26.16
alpha-Tocopherol	19.87	20.65	20.85	21.33	21.39	20.55	20.34	21.18		21.35	19.91	19.39	20.76	20.75	20.95	21.13	20.78	20.71	21.31	21.4	20.98	20.07	19.75	20.81	20.76	21.16	20.81	21.22	21.25	15.02	20.27	17.99	20.68	20.49	20.62	21.33	21.22	20.75	20.37	21.24	20.05	19.96	20.84	21.54	20.62	19.86	20.5	20.83	20.86	21.64
Aminomalonic acid	22.13	18.89	20.99	20.55	21.41	22.18	22.8	22.71		22.44	21.89	19.39	21.48		20.88		22.16	22.17	21.12	20.74	20.07	21.67	20.99	21.42		19.11	22.61	21.81	20.68		22.41	19.12	21.33	21.23		22.08	22.23		19.96	21.65	22.49	20.37	19.2	20.71	22.19		21.76	22.61	20.29	22.27
Arachidic acid/ 1-Heneicosanol	18.49	18.28	18.43	18.76	19.14	18.1	17.76	18.4		18.69	18.12	17.11	18.65	18.48	18.7	17.59	17.5	17.96	18.81	17.52	19.12	19.23	18.69	17.33	17.42	18.73	17.83	18.86	17.9	17.27	17.74	18.88	18.36	18.91	17.9	17.78	17.68	18.34	17.76	19.04	18.57	19.4	17.92	18.7	18.42	18.02	17.29	18.62	17.43	17.88
Arachidonic acid (also Eicosapentaenoic acid)	23.25	22.85	22.95	23.54	24.03	23.55	23.27	23.56		23.64	23.07	22.79	23.22	22.8	23.17	23.58	23.77	23.61	23.28	23.17	23.24	22.05	22.14	22.85	23.04	22.98	23.52	23.67	23.79	19.96	23.81	20.82	22.91	22.95	23.42	23.65	24	23.48	23.23	23.72	23.39	20.48	22.48	23.78	22.86	22.57	22.99	23.82	23.15	23.64
Arginine	18.97		18.81	15.85	16.37	17.96	20.06	20.03		19.95	17.96	15.58	18.28			19.27	20.06	19.67		18.2	16.76	18.48	15.94				19.64	18.74	19.32		19.63	17.41	18.24		18.01	18.93	20.41	19.05	18.01	19.35	18.9		16.66	15.93	15.94	17.12	20.05	20.03	17.03	19.49
Asparagine	19.15			16.06		18.73	18.57	19.62		19.33	18.78		18.57			18.31	20.31	18.7	15.69	17.08	17.44	18.13				15.94	19.9	19.77	17.72		19.37	17.02	17.83	15.46	18.34	18.82	18.94	18.15		17.42	19.57	15.62		15.44	17.43	18.4	20.49	18.14		19.25
Aspartic acid	16.25		16.4	15.58	14.79	15.89		16.77		16.24	16.27	15.03	16.89	16.24	16.18	16.32	16.71	15.36	15.23	15.92	15.93	16.07	17.89	16.84	15.83	14.76	16.96	16.41	16.09	16.72	16.65	15.64	15.71	16.37	16.99	15.34		15.22		15.53	16.5	15.09	15.13	15.84	16.83	14.77	17.04	17.05		17.15
Azelaic acid	24.85	23.12	24.16	25.05	25.67	25.22	25.2	24.8		25.14	25.11	23.56	24.65	25.06	25.39	25.35	24.45	24.47	24.89	24.58	23.69	24.5	24.57	24.42	25.17	23.92	24.72	25.33	25.02	22.74	24.81	23.75	24.08	24.73	25.31	24.72	24.82	24.67	24.5	24.95	25.27	23.49	23.72	25.08	25.16	24.4	24.07	24.75	24.66	24.95
Benzoic acid	20.62	19.73	20.24	20.28	20.42	20.82	20.3	20.19		20.66	20.5	19.96	20.5	20.81	20.59	20.13	20.03	19.96	22.32	20.18	20.03	20.82	20.65	20.59	20.47	20.22	20.39	20.68	20.08	21.51	20.22	20.29	20.44	20.42	20.69	20.26	20.23	19.9	20.33	20.42	20.66	20.68	20.19	20.36	20.68	22.92	21.05	20.65	20.25	20.44
beta-Hydroxybutyric acid	25.3	24.69	24.14	25.65	26.04	25.84	24.44	23.49		24.52	24.56	23.49	23.95	26.9	25.28	25.34	24.43	25.19	25.35	24.28	24.44	23.78	22.98	25.05	26.05	24.36	24.11	23.4	25.19	22.99	24.18	23.76	25.09	25.19	23.58	24.59	24.52	25.14	24.26	25.45	24.88	23.65	24	25.77	25.73	24.67	25.03	24.05	24.47	24.69
beta-Monopalmitin	20.26	19.23	19.87	20.72	21.15	20.54	20.2	20.42		20.24	20.1	19.41	19.7	20.07	20.32	20.45	20.65	19.97	21.19	20.74	20.05	21.09	19.14	20.42	20.82	20.36	20.45	20.53	20.39	21.47	20.66	20.78	19.71	20.18	20.45	20.43	20.53	20.37	20.51	20.89	20.05	21.27	19.36	20.51	20.02	20.59	19.56	20.11	20.62	20.41
beta-Monostearin	22.52	22.1	22.21	23.25	23.56	23.32	22.36	22.99		22.59	22.54	21.71	22.44	22.99	23.06	23.13	22.9	22.5	24.07	23.47	22.22	23.97	22.26	23.16	23.21	23.19	23.16	23.28	22.68	24.66	22.55	23.8	22.44	23.01	23.22	23.05	22.83	22.61	23.3	23.46	22.59	24.17	22.12	23.04	22.96	23.38	22.41	22.75	23.31	22.55
beta-Sitosterol	21.19	21.01	21.47	21.22	21.76	21.3	21.08	21.29		21.7	21.42	20.75	21.74	21.05	20.98	21.3	20.68	20.75	21.04	21.42	21.72	21.81	20.85	21.22	20.85	21.9	21.54	21.14	20.54	18.99	21.19	21.38	21.02	20.7	21.63	21.16	21.22	20.7	19.92	21.6	21.3	21.82	21.27	21.73	20.98	20.47	20.56	20.61	20.85	22.22
Butyro-1,4-lactam		12.95	13.6	13.34				14.17		18.57		14.46	14.02	19.53	13.71			13.11		14.32		14.18		14.69	14.47			14.02	13.35			13.44	16.21	17.72	17.27			13.73	13.67	13.6			13.85	13.28	15.04			17.7	14.29	14.03
C10 hydrocarbon	15.36	16.42	15.21	16.58	16.72	16.02	14.91	16.49	16.14	15.23	15.35		15.17	15.59	16.6	14.79	15	16.22	16.15	16.84	16.5	16.09	15.84	15.15	16.71	14.99	15.47	15.36	16.91	16.75	15	16.95	15.7	15.2	15.34	15.19	15.47	16.51	16.64	15.14	15.72	16.72	16.64	14.8	15.61	15.3	15.07	15.32		15.39
C11 hydrocarbon		16.65	16.79	16.96	17.22				17.27					17.42					17.89			16.39	17.42	17.16	17.44	17.13				15.95		17.64	12.51	17.18								17.16	16.98	17.44	17.84	12.36				
C12 hydrocarbon	16.54	15.44	15.61	15.74	16.59	15.1	16.63	14.72	15.46		16.43		14.97	15.51		16.08	16.03	16.03	15.94	15.46	15.85	16.7	15.61	14.68	15.44	15.01	14.94	14.84	15.18	16.1	14.81	15.11	15.59	14.87	14.97		16.49	15.92	15.18	16.38	15.6	14.02		15.33	15.11	15.35	15.74	14.74		16.29
C13 hydrocarbon	19.16	18.55			18.58	19.37	20.36	18.23	17.82	18.84	18.82	17.38	18.97	18.98		18.21	18.09	17.9	19.03		18.77	19.33	18.82			18.33		18.19		18.8		19.92	18.42	18.46	19.02	18.28	18.3	17.7	17.8	18.16	19.1	19.89	18.53		18.42	18.72	17.84	18.14	17.54	19.19
C14 Hydrocarbon	15.3	14.26	14.45	14.49	14.39	14.98	15.01	14.38	13.47	14.9	14.67	13.54	14.58	15.21	15.13	14.41	13.73	14.8	15.01	14.66	14.08	15.81	15.22	14.52		14.47	14.26	13.92	14.05	14.82	14.05	16.68	14.94	14.85	14.98	14.5	14.56	13.66		14.45	15	16.08		15.04	14.97	14.71	14.24	13.97		
C15 hydrocarbon	19.2	18.55	18.54	18.75	18.77	18.91	19.03	18.67	17.59	18.78	18.74	18.05	18.57	19.29	18.72	18.44	18.34	17.91	19.23	18.41	18.26	17.9	18.97	18.84	18.76	18.7	18.75	18.63	18.4	18.72	18.75	18.42	18.9	18.83	18.9	18.66	18.64	17.97	17.82	18.57	19.07	18.16	18.43	18.57	18.61	18.54	18.15	18.55	17.89	18.84
C16 Hydrocarbon	16.79	15.91	16.08	16.1	16.39						16.48	15.65	16.71	17		16.16		16.83	16.69	16.47	16.04	16.87	16.58	16.32	17.06	16.2	16.55			16.17		17.32	16.78	15.7		16.28	16.19				16.62	17.41	15.98	15.98	16.78					
C17 hydrocarbon	15.53	15.39	16.11		16.45	15.85	15.52	15.99	14.71	16.34	14.88	14.03	15.42	17.56		16.54	15.8	15.6	16.88		15.12	16.27	15.45	15.21	16.55	16.03	15.39		16.2	15.29	15.61	16.03	15.77	15.88	16.78	15.56	15.84	15.9		15.92	15.67	16.57	15.57	15.94	16.09	16	15.44	15.84	14.25	15.92
C20 Hydrocarbon																			15.37			15.67		14.6						15.14		16.03										16.21								
C21 Hydrocarbon		16.96		17										18.4								18.11	18.1			17.74				18.61		18.08	17.43	17.21		17.36						18.53		16.71		17				
C22 hydrocarbon									21.2														16.92	16.45	17.08				15.66	16.4																				
C23 Hydrocarbon	16.09	15.47	15.31							15.12		14.61				14.75		14.21	16.08	14.24		15.7	15.69			15.87				15.17		16.32	15.73			15.39					15.18	16.58	14.49	15.03		15.34				
C25 hydrocarbon	15.82	15.5			16.93		15.18	15.77		16.04			16.22				15.72	16.39	15.51				15.82				15.81	15.88			16.4	15.73				15.4	15.89	15.67								14.78	14.8	16.93		
Campesterol	23.68	23.02	23.22	23.61	23.89	23.9	23.57	23.45		23.66	23.8	22.32	23.86	23.71	23.39	23.58	23.02	23.07	23.46	23.51	24.34	23.43	23.14	23.74	23.5	24.18	23.56	23.23	22.93	21.37	23.65	22.86	22.96	23.23	23.63	23.42	23.43	22.95	22.12	24.04	23.74	23.55	23.11	23.86	23.51	22.93	22.61	23.08	23	24.08
Carnitine		14.23		14.94		15					14.61			14.69	14.91							15.39		15.74		14.64									14.84				15.24		14.95	15.63	14.6	14.53	14.75					
Cholesterol	27.37	27.15	27.34	27.67	27.62	27.58	27.41	27.46	25.41	27.74	27.46	26.73	27.5	27.53	27.56	27.48	27.37	27.39	27.45	27.3	27.77	27.37	27.25	27.73	27.51	27.65	27.57	27.55	27.36	26.09	27.53	26.79	27.24	27.4	27.64	27.52	27.43	27.33	27.13	27.7	27.45	27.31	27.29	27.54	27.59	27.29	27.21	27.54	27.3	26.96
Cholic acid or similar bile acid										15.67		16.86					17.73		17.31			16.86	18.62				18.07						18	17.39					17.67				16.25	17.85					16.33	
Citric acid/isocitric acid	24.06	21.91	23.51	23.26	23.72	24.04	23.97	23.54		23.68	24.55	23.16	23.39	22.41	23.5	23.46	23.78	23.14	23.29	23.36	23.5	23.99	23.84	23.15	22.83	21.25	23.97	23.28	23.22	20.81	24.41	22.81	23.97	23.23	23.67	23.28	23.85	22.86	23.13	23.4	24.57	22.23	23.67	23.02	23.39	23.14	23.46	23.79	23.29	23.87
Creatinine	19.85		18.95			19.95	19.84	19.95		19.76	20.07		20.83	19.81	21.37	19.7	20.6	19.2	21.39			20.82	20.38	20.32	20.9		20.49	19.68	19.04		20.67	19.71	20.71	20.35	20.5	20.5	20.13	19.18		18.98	20.81	21.07		21.68	19.81	19.78	20.25	19.75		19.98
Cystine			19.51				18.96	17.48		19.01			13.28			14.11	18.43	18.42		14.12		16.09						14.73	17.79		14.88						18.85	17.81		17.57							19.79	18.01		18.42
Decanoic acid	18.96	18.06	19.3	19.14	19.61	19.02	19.73	18.14		19	18.64	17.85	19.47	19.63	19.69	19.07	19.11	18.35	18.53	18.97	18.27	18.16	18.73	19	19.4	19.69	19.41	19.5	18.71	17.23	18.44	18.18	18.56	18.68	19.51	18.65	18.89	18.84	18.88	19.11	19	18.42	18.45	18.93	18.76	18.12	18.16	19.44	19.46	19.04
Dehydroalanine (possibly from cysteine)			16.51				16.22	15.6		16.76						13.93	15.35	14.74					14.94						15.96				15.73		16.72	14.08	15.78	16.4									15.89			
Dehydroascorbic acid (possibly alpha-ketoglutarate)						19.4										18.23								14.9			18.55				18.89					19.75					17.99						17.74			18.92
deuterated Myristic Acid (RTL std)	24.02	23.64	23.83	23.75	23.82	24.15	23.78	23.5		23.91	23.88	23.3	23.87	23.94	23.99	23.51	23.53	23.49	23.74	23.67	23.36	24.14	23.95	23.88	23.82	23.65	23.78	23.7	23.6	22.1	23.89	23.12	23.92	23.75	23.97	23.73	23.51	23.37	23.34	23.67	24.06	23.85	23.84	23.61	23.81	23.11	23.22	23.57	23.4	23.82
Diethanolamine	15.23			15.49		14.91				13.74	14.86	12.82		15.41	15.03	14.04	14.69	14.11	14.93		13.7	15.36	15.75	15.34	14.83		15.06	15.27	15.06	13.4		14.05	15.06	15.49	15.33	14.08		14.51			14.98	14.68	15.13	14.43	14.14	14.61		14.21		
Disaccharide	18.7	14.06	15.75	15.21	15.51	16.16	16.01	16.22		15.43	15.67	14.28	16.24	14.88	14.85	15.64	15.9	14.33	15.52	15.58	16.1	14.12	15.46	15.38	15.53	14.91	17.25	16.2	15.2	12.92	16.56	15.48	14.3	14.67	15.78	15.92	15.49	14.74	14.59	14.77	16.49	13.69	15.2	14.76	14.41	14.41	15.3	15.58	15.43	16.33
Docosahexaenoic acid	21.88	22.05	21.47	21.98	22.65	22.73	21.75	22.56		22.68	21.79	21.66	22.23	21.55	21.97	22.73	22.25	22.65	21.99	22.02	22.58	20.95	20.67	21.04	20.44	21.51	22.11	22.68	22.84	18.48	22.38	19.84	21.2	21.78	22.46	22.78	22.84	22.26	21.79	22.62	21.99	19.4	21.35	22.32	21.59	21.47	22.08	22.83	21.77	22.53
Docosanoic acid	13.19	14.11	14.48	15.81	15.65	14.29	15.21	17.11				12.27		15.97	13.08	14.56	15.04	17.01	14.82	15.18	15.54	14.92					15.88	16.17	14.34		15.19	14.48	16.02	15.52	16.05	15.41	14.88		15.48		14.29	14.42	13.76	14.74		13.7	14.28	17.83	14.49	17.41
Eicosapentaenoic acid	18.86	18.74	18.72	18.55	19.35	19.16	19.45	19.15		19.35	19.08	18.95	19.06			19.23	19.48	19.86	19.48	19.86	18.9						19.11	19.42	20.95		19.73		18.56	18.43	19.19	19.06	20.24	19.81	19.71	20.27	18.93		18.65	19.22	18.56	18.41	19.17	20.05	19.58	20.14
Erythritol/Theitol	19.48	18.69	19.13	18.68	19.01	19.04	19.44	18.84		19.04	19.04	18.51	19.37	18.36	19.35	18.26	18.89	18.19	18.47	18.14	18.15	19.61	18.75	18.95	18.78	17.95	19.32	18.71	18.57	16.31	19.25	18.95	19.55	18.6	19.24	18.71	18.98	18.5	17.89	18.72	19.15	18.7	19.08	18.4	18.68	18.25	18.65	18.93	18.21	18.93
Erythronic acid	18.84	16.87	18.4	18.2	18.32	18.34	19.1	18.39		18.64	18.9	17.83	18.65	17.68	18.43	17.99	18.22	17.84	18.06	18.03	17.74	18.41	18.67	18.86	18.27	16.4	18.69	18.19	18.06	17.47	18.57	17.71	18.57	17.86	18.57	18.07	18.5	17.89	17.72	18.14	19.03	17.16	18.45	17.9	18.2	17.67	18.2	18.33	17.91	18.69
Ethanolamine		17.55	19.86	19.02	18.77		18.27	19.88		19.33	20.18	18.75		19.73	18.87	19.92		19.16	19.21	19.54	19.28	20.22	18.42		18.97	19.58	17.81	19.35	18.02	18.23	21.54	19.98	19.55	20.59	19.63	19.03	18.62	19.67	18.15	19.64		19.57	18.08	18.11	19.1	18.75	18.93	19.97	18.13	19.47
Flavonoid or short-chain cholesterol ester	17.98	17.67	17.92	18.93	18.27	18.55	19.09	18.71	18.6	18.86	17.73	16.49	17.19	17.99	17.81	18.25	18.77	19.16	18.11	18.39	18.75	17.7	16.94	18.56		17.81	18.48	18.62	19.5	16.18	18.26	17.37	17.16	17.35	18.12	17.94	19.01	18.95	18.71	19.23	17.12	17.58	16.5	18.05	18	16.61	18.68	19.42	18.8	19
Fructose or similar ketohexose	21.63	20.67	20.79	20.83	20.96	20.59	22.18	21.14		22.06	20.22	19.92	21.01	20.87	20.44	21.41	21.29	21.74	20.43	20.47	19.99	19.94	20.59	20.43	20.63	20.44	21.81	21.68	20.88	17.11	21.47	19.55	20.79	20.77	21.12	21.75	21.5	20.88	20.57	20.59	21.36	19.46	20.74	20.62	20.96	21.04	21.64	21.43	20.52	21.34
Fructose-6-phosphate			13.77		12.28							13.27	14.06			15.59					15.3											14.04			12.77									12.89						14.9
Fucosterol	17	16.59	16.99	17.05	17.43	16.76	16.8	16.67		17.42	17.29	16.38	18.03	16.53	16.55	17.68	16.89	16.45	17.03	17.37	18.04	16.43	17.26	17.64	16.61	17.55	16.81		14.64		17.38	17.92	16.84	15.92	16.83	17	17.32			18.14	13.74	17.82	16.71	17.71	17.15	14.48	15.67	16.89	16.4	18.21
Fumaric acid	19.32					18.17	18.46				19.44	17.8			13.84	17.48	17.77				18.59					15.85	18.33				18.83					16.89	17.31		16.39		18.94					16.64	17.34		16.88	
gamma-Hydroxybutyric acid	17.71	16.87	17.72	18.31	18.21	17.04	17.45	17.32		18.35	16.15	17.21	17.44	18.71	18.17	16.5	17.38	17.45	17.45	17.51	17.75	18.16	16.24	17.8	18.2	16.93	17.22	17.5	17.98	15.65	15.41	18.08	17.39	18.06	17.69	16.82	17.58	17.99	17.52	17.18	15.74	17.01	16.98	17.66	16.98	16.81	17.52	18.37	17.28	18.19
gamma-Tocopherol	12.58	13.25	15.22	14.49	14.17	14.17	15.09	15.99		15.5		13.37	14.88	13.93	13.23	14.13	13.75	14.28	14.09	14.5	14.83	15.48	15.24	14.67		15.6	15.1	15.3	14.06		14.02	14.04	14.7	14.8	14.96	15.04	14.32	12.94	13.52	14.57	14.48	15.49	14.57	14.72		16.41	15.16	13.59	13.37	15.57
Gluconic acid or similar sugar acid	19.11	17.18	19.43	18.95	19.13	19.79	24.78	24.17		19.54	18.47	19.25	18.31	17.83	18.83	19.93	18.56	17.65	18.46	19.14	17.95	19.35	17.91	18.84	18.54	17.84	18.65	17.75	18.36	22.38	18.37	18.61	18.61	18.42	17.98	19.01	24.54	24.32	19.19	18.12	18.7	18.3	18.92	18.86	17.5	19.12	17.7	24.61	18.62	19.79
Glucose and other aldohexoses	27.19	26.93	26.84	27.12	27.24	26.58	27.05	26.76		27.21	27.08	26.72	26.88	26.89	27.05	26.76	26.84	26.69	27.13	27.09	26.89	26.91	26.84	27.14	26.92	26.78	26.94	26.82	26.93	26.8	27.02	27.02	26.81	26.78	26.99	27.03	26.8	26.77	26.93	26.81	26.67	26.9	26.63	26.84	27	26.84	26.82	27.01	27.16	27.23
Glucose-6-phosphate or similar	14.65		17.05	17.63	16.74	17.82	16.94	15.34		16.58	17.08	16.92	16.89			18.38	16.95	15.88		15.89	17.68	14.86	15.34				17.34	15.24	15.01			16.53			15.7		16.91	14.15		15.04	17.57	15.59	16.28	16.98			16.61	15.29	16.05	17.1
Glutamic acid	20.76	17.14	19.65	20.14	19.91	20.48	20.05	20.39		20.05	21.05	18.36	21.15	20.3	20.25	20.26	20.24	19.96	19.55	18.81	19.78	20.56	20.86	20.42	19.99	18.35	20.93	20.87	20.09	17.44	20.72	19.51	20.01	19.91	20.95	19.64	19.29	19.63	18.56	19.56	20.7	19.17	18.92	20.04	20.2	19.39	19.59	19.67	18.14	20.62
Glutamine	24.99	21.15	24.5	21.13	22.59	25.02	25.03	25.24		25.4	24.59	16.7	24.63	21.42	20.57	24.98	25.21	25.27	21.3	23.41	22.94	24.98	22.91	21.51	19.58	21.61	25.35	25.52	25.18	16.79	24.98	23.32	24.76	21.92	25.07	25.02	24.85	24.78	20.89	25.08	24.73	21.28	22.88	21.56	23.66	24.2	25.13	24.92	19.76	25.27
Glutaric acid			16.24	16.5	17.17	17.9	16.79	17.22		16.84	17.3	14.94	15.67	17.07	17.49	16.9	16.51	16.09	16.97	16.22	16.34				17.17		17.4		16.82		16.59					16.59	16.36	16			17.7		14.8	17.02			16.29	16.71		17.49
Glyceric acid	20.61	18.44	20.71	20.57	20.38	20.8	20.42	20.27		20.65	20.25	19.78	20.67	20.79	20.73	20.31	20.22	19.91	20.48	20.2	19.84	20.51	20.96	20.91	20.51	19.15	20.21	20.38	20.41	17.96	20.22	20.15	20.75	20.47	20.85	19.7	20.31	20.08	19.9	20.43	20.38	20.26	20.4	20.48	20.86	19.35	19.79	20.51	19.88	20.2
Glycerol	26.19	25.38	25.49	25.91	26.12	26.21	25.35	25.8		25.97	26.45	25.22	25.88	26.13	26.02	25.65	25.68	25.61	26.04	25.93	25.94	25.88	25.64	26.18	25.7	25.21	25.2	26.1	26.14	24.96	25.66	25.33	25.82	25.86	25.9	25.63	25.89	25.74	25.43	26.15	25.72	25.74	25.34	25.99	25.82	25.62	25.61	26	25.77	26.02
Glycerol 1-phosphate	23.44	21.04	23.44	23.31	23.43	23.46	23.81	23.51		23.92	22.81	23.18	22.93	23.73	22.9	23.6	23.34	24.09	23.79	24.25	23.13	22.68	22.92	22.04	22.28	20.08	23.09	23.22	23.92	19.23	23.58	22.36	23.59	23.41	23.53	23.22	23.64	23.7	23.93	24.05	22.98	20.69	23.52	23.24	23.1	22.63	23.59	23.86	24.36	23.58
Glycine	24.32	21.52	23.39	23.56	23.31	24.36	23.84	23.88		23.78	23.72	22.74	23.06	23.57	23.66	23.3	23.87	22.67	23.8	23.49	23.5	23.38	22.91	23.54	23.26	21.96	23.33	22.34	22.07	22.42	23.87	22.75	23.17	23.9	24.08	23.51	23.45	23.49	23.64	23.2	24.19	22.2	23.01	23.82	24.01	23.65	23.68	24.03	23.66	23.71
Glycolic acid	16.2	16.54	16.7	19.65	15.94	16.07	19.42	19.13		15.98	17.89	19.01	17.09	19.42	19.59	19.24	19.68	18.95	19.58	17.47	15.89		18.05	17.26	19.74		17.62	19.17	15.55		19.42	15.37	20.1		17.12	19.28	19.14	19.07	19.02	16.55	16.01	16.4	19.8	19.18	16.28	19.16	19.12	17.19	18.9	16.78
Glyoxylic acid					17.96		16.95			16.53		19.1		15.06			16.39	16.91	18.16		17.39								16.64									16.98		16.07			19.61				15.78	16.34	18.58	
Guanine								16.86		17.73			15.7					17.36										16.09	15.5				16.5					17.36		17.86								17.64		17.54
Guanosine			15.52				19.46										17.45	16.51											18.52		14.51		15.3				19.58	18.08	18.48	18.5										
Heptadecanoic acid/Octadecanol	20.28	19.58	19.62	20.11	20.42	20.13	20.1	19.55		19.93	20.12	18.7	19.51	20.08	19.93	19.77	19.76	19.69	20.16	19.78	20.22	20.16	19.65	19.63	19.48	19.88	19.87	20.07	20.09	18.05	20.18	19.85	19.48	19.92	19.82	19.86	20	19.55	19.41	20.01	20.27	20	19.28	20.06	19.82	19.62	19.57	20.24	19.37	20.14
Hexanoic acid (and/or Glycolic acid)					15.11			16.39		14.83	17.89							16.28				14.33						15.49	14.8			14.16					16.24	16.52									16.21			14.72
Hexitols	21.73	20.44	21.48	21.61	21.41	21.44	21.33	21.56		21.55	22.19	20.79	21.83	21.35	21.65	20.84	21.09	21.15	21.31	21.01	20.78	21.41	21.16	21.36	21.71	19.92	21.93	21.46	21.01	18.22	21.82	20.51	21.12	22.34	21.98	21.02	21.33	20.89	21.1	20.85	21.95	20.55	21.5	21.34	20.86	20.34	21.06	21.6	20.85	21.59
Hexosamine				19.62	19.8	19.97		20.17				14.54				19.87				19.28					19.55	19.24		20.49	19.34						19.58	19.56				19.74				18.95	18.97			20.17		20.36
Hexuronic acid	17.01	15.19	17.32	17.42	16.7	16.82	18.36	17.98		17.9	16.84	15.43	18.1	16.97	17.34	16.51	17.27	16.71	16.75	16.38	16.25	16.1		17.39	16.74	15.76	18.08	16.85	16.52	13.14	16.94	17.17		16.39	16.67	16.07	16.71	16.6	16	17.09	16.24	15.12	17.88	16.43	16.84	16.4	16.8	16.85	15.86	17.28
Homocysteine							14.89	16.15		15.17			14.75				15	14.97									14.95	14.85	15			13.18	14.26				14.68	14.95		14.32							14.78	15.11		15.89
Homoserine	17.63	17.11	17.29	17.53	17.72	17.66	17.03	17.16		17.2	17.28	16.7	17.11	18.04	17.41	17.29	16.84	16.7	17.55	17.27	17.15	18.19	17.48	17.51	17.62	17.67	17.16	17.33	16.91	16.46	16.96	18.01	17.48	17.41	17.49	17.2	16.94	16.66	16.56	17.34	17.5	18.31	17.03	17.38	17.17	17.34	16.63	17.06	16.92	17.12
Hydroxyprolines	19.02		18.11			18.64	18.75	18.32		18.37	19.03	18.03	18.53			18.71	19.14	18.05	18.46		18.53	20	18.7				18.69	17.82	17.33		18.92	19.07	19.02		18.87	17.54	18.24	18.13	17.75	18.2	18.94	18.77	17.64	17.96		18.02	18.38			
Hypotaurine	18.89	16.36	20.19	19.95	18.61	18.08	18.68	18		19.39	17.4	20.22	17.71	17.2	20.19	17.55	17.5	16.95	18.08	19.09	18.11	17.81	17.46	16.87	17.19		17.3	16.94	16.44		17.65	16.06	17.45	18.48	19.44	17.08	17.59	17.32	20.16	18.23	19.32	16.86	19.53	19.54	18.83	16.81	17.52	18.67	19.86	18.63
Hypoxanthine	19.95		17.9	18.75	16.21	15.43	18.24			15.75	18.96				15.9		19.32	16.14		15.86		15.75	17.02				18.08		16.42		19.59		19.28				18.52	18.61	16.25	17.83	19.84		15.68		19.17			16.26	15.3	17.86
Inosine/Adenosine	24.12		23.2	24.32	24.92	20.7	24.99	18.25		22.93	21.93	19.74	19.64		20.94	19.67	24.34	22.6	24.3	23.11		20.93	22.39	19.44			21.33		23.89	15.29	24.42		24.55		16.14	20.05	24.02	24.73	24.13	24.01	24.86		22.27	22.48	24.63			20.66	24.25	23.64
Isoleucine/Leucine	21.62	19.48	20.78	21.61	19.92	21.96	20.94	21.73		21.26	21.48	18.17	22.19	22.78	21	20.76	21.53	21.28	21.02	20.38	19	21.36	21.52	22.15	21.85	20.43	22.49	22.28	20.79	20.73	22.05	20.54	21.26	22.4	22.35	21.32	20.15	21.68	18.68	19.65	22.12	20.58	20.1	19.92	21.83	21.28	20.55	20.84	19	21.08
Ketopentose-5-phosphate	15.76		16.19	14.62	16.33	13.58	14			14.49	18.16	15.39	16.14			14.97	13.96			14.73	15.17	16.88	17.54						15.89			16.07	14.79	16.56	14.38			12.58	13.12	15.52	16.99	17.4	12.92	14.43				15.35	13.46	16.84
Lactic acid	26.08	27.38	26.39	27.03	26.92	26.47	26.13	25.57		26.48	26.15	26.07	25.74	27.01	27.84	27	25.97	27.29	26.65	26.41	26.77	27.21	26.72	26.99	26.86	27.44	25.57	25.93	25.97	26.41	25.78	27.22	25.65	26.2	27.18	26.01	26.32	27.45	27.03	25.89	26.53	26.16	26.88	27.17	26.06	26.06	26.93	25.82	26.51	25.85
Lauric acid	22.23	21.77	22.76	22.79	23.06	22.66	22.93	21.54		22.52	22.14	21.33	22.99	22.86	22.77	22.28	22.06	21.77	22.53	22.44	21.64	22.15	22.53	22.67	22.81	22.79	22.49	22.58	22.41	20.54	22.34	21.52	22.34	22.2	22.91	21.76	22.27	22.29	22.24	22.54	22.47	22.09	22.08	22.35	22.21	21.54	21.79	22.44	22.11	23
Linoleic acid	25.8	25.2	25.6	25.75	26.12	25.93	26.05	25.76		26.18	26.03	24.45	25.5	25.69	25.88	26.03	26.08	25.94	25.85	25.78	26.47	24.67	24.49	25.43	25.15	25.35	25.9	26.14	26.02	23.45	26.34	23.84	25.13	25.56	26.02	25.71	25.96	25.92	25.42	25.97	26.05	23.87	24.92	25.91	25.31	25.13	25.8	26.18	25.93	26.26
Lysine	24.48	22.63	24.94	22.82	23.23	24.67	24.93	25.31		25.06	24.12	23.14	24.18	20.57	21.71	24.43	25.25	24.49	21.11	24.57	24.34	24.72	22.88	20.52	19.81	21.39	25.25	24.43	24.12	20.73	24.55	24.1	24.19	22.14	24.59	24.6	24.67	24.42	23.89	24.5	24.45	22	24.2	22.92	23.15	23.68	24.92	24.81	23.74	25.11
Maleic acid	21.15	19.18	21.13	20.52	21.18	20.63	22.34	21.66		22.17	20.83	19.44	20.52	19.6	18.26	21	21.79	20.95	18.9	20.62	20.5	19.57	19.12	19.51	18.2	18.89	21.52	21.05	19.1		21.26	19.06	19.85	20.3	21.35	20.81	21.82	20.06	20	21.82	21.17	18.43	19.94	20.38	20.19	19.44	21.26	22.12	19.93	22.22
Malic acid	22.77	20.12	21.82	22.11	22.2	22.16	22.29	21.62		22.08	22.89	21.84	22.87	21.45	22.29	21.61	21.98	21.04	21.84	20.75	22.13	21.34	21.99	22.83	21.79	20.09	22.65	21.94	21.86	18.54	23.02	20.73	21.38	22.38	21.92	21.69	21.89	20.78	21.52	21.4	23	20.67	21.35	21.48	21.6	21.02	21.52	22.2	21.39	22.95
Malonic acid								17.1		17.25				17.34								15.98											15.68	16.44	17.03			16.93										16.98		
Methionine	19.91	15.85	18.65	18.38	17.89	19.86	19.07	19.97		18.94	19.99	16.57	20.15	18.95	19.16	18.33	19.98	18.64	19	17.67	18.48	19.21	19.81	19.79	18.77	16.24	20.73	20.48	18.93		20.15	15.81	19.13	19.19	20.22	18.99	18.29	18.79	17.26	17.69	20.48	17.59	17.64	17.69	19.26	18.3	19.24	19.08	17.49	19.31
Methionine sulfoxide			17.96				17.97	19.1		17.63			17.88				18.52	17.49		17.14		16.29	16.72				18.32	18.4	17.81				17.12		18.84		18.41	17.25		17.37			16.78			17.15	18.48	18.07		17.65
Methyl eicosatrienoate/Methyl arachidonate	20.92	20.15	20.29	21.29	21.5	21.21	20	19.89	19.48	20.93	19.79	20.97	20.1	22.28	21.6	21.05	20.04	20.83	21.66	21.41	20.94	18.52	20.32	20.84	21.59	21.19	19.93	20.65	20.42	17.65	20.77	19.26	20.96	21.19	21.32	21	20.27	20.53	21.12	21.29	20.79	18.16	21.15	21.45	21.36	20.75	19.78	20.58	21.47	19.93
Methyl linoleate	21.86	21.28	22.1	22.36	22.14	22.07	22.09	21.95	20.71	22.21	20.9	21.85	21.34	21.74	22.43	21.74	21.84	22.12	22.93	22.35	22.29	20.39	21.54	21.93	22.32	21.95	21.88	22.08	22.02	19.1	21.84	20.58	21.98	22.3	22.05	21.83	21.78	21.76	22.41	22.31	21.82	20.18	22.27	22.2	21.91	21.68	22	22.05	22.57	21.67
Methyl oleate	19.85	18.09	19.58	19.84	19.66	19.77		15.65	20.71	20.26	20.03	19.13	19.44	20.29	19.64	19.6		19.72	19.95	19.97	19.92		19.29	18.78	19.36	19.24	19.22	20.26	20.04	16.69	19.96		19.85	19.3	20.2	19.17	19.69	19.7	19.53	20.11	19.49		19.71	19.56	19.58	18.96	19.72	19.83	19.3	21.67
Methyl palmitate	22.69	21.93	22.36	22.9	22.89	22.89	21.98	21.98	21.72	22.55	21.67	22.62	21.84	23.83	23.07	22.49	21.87	22.47	23.53	22.87	22.84	21.18	22.48	22.59	23.21	22.75	21.85	22.32	22.4	21	22.36	21.79	22.64	22.96	22.79	22.37	22.15	22.22	22.94	22.94	22.46	21.13	22.89	22.71	22.84	22.4	21.95	22.38	23.09	21.91
Methyl stearate	22.45	22.02	22.32	22.99	23.06	22.94	21.78	22.1	22.39	22.19	21.55	22.92	21.91	23.94	23.11	22.55	21.79	22.4	23.76	23.26	22.51	22.35	22.54	22.69	23.08	22.79	21.87	22.33	22.4	22.91	22.17	22.86	22.97	23.01	22.77	22.52	22.19	22.06	23.26	22.93	22.28	22.24	22.99	22.81	23.1	22.78	21.96	22.27	23.22	21.53
MSTFA artifact	19.99	18.79	19.19	19.1	19.32	20.78	19.63	19.63		20.67	19.93	17.22	18.94	19.68	18.88	20.25	18.6	18.78	18.72	19.05	18.47	19.91	18.67	18.69	18.34	20.17	18.76	18.29	18.19	18.93	19.76	19.39	19.7	19.53	19.99	20.63	19.09	19.05	18.04	19.84	20.13	19.37	18.93	18.89	19.96	20.46	19.05	19.64	18.44	20.38
Myoinositol	23.24	21.91	23.56	23.31	22.55	23.35	23.72	23.18		23.49	24.24	23.77	24.18	23.19	23.34	23.49	23.38	23.19	22.8	23.02	23.52	24.18	24.31	23.93	23.19	22.46	23.89	23.72	22.87	21.58	23.71	23.08	23.82	23.23	24.27	22.88	22.96	22.72	22.82	23.29	23.72	23.46	23.47	23.2	23.45	22.63	22.97	23.23	22.73	23.79
Myoinositol-2-phosphate	18.15	18.55	18.1	19.12	19.46	18.65	20.58	19.01		19.89	17.55	16.14	18.03		15.36	18.77	18.61	20.24	17.84	19.44	18.2	18.42	16.48				18.4	18.79	20.02		18.55	17.79	17.06		18.17	17.96	19.49	20.34	18.93	20.56	15.3	17.07	18.35	18.36	18.24		19.22	20.04	19.5	20.69
Myristic acid or Pentadecanol	21.57	21.38	21.53	21.94	22.26	21.71	22.21	20.94		21.65	21.33	20.28	21.3	22.13	21.05	21.68	21.66	21.52	22.27	21.76	21.04	21.13	20.76	21.86	21.24	22.12	21.28	21.77	22.97	19.79	21.11	21.07	21.03	21.84	21.52	21.24	21.69	21.96	21.27	22.42	21.47	21.29	20.87	21.95	21.21	21.38	21.31	22.13	21.47	21.57
N-Acetylglycine				16.41		17.03					16.74	15.68			15.25	16.21					16.34				16.92								17.03	16.76	16.83				15.65						16.45				16.47	
N-Acetylleucine		14.06	15.75	15.04	15.28	15.34	16.35	16.16		15.48	15.82	14.2	17.02	15.46	14.92	14.87	16.79	14.74	14.57	15.01	15.07		15.15	15.76	14.72	14.11	16.84	15.79	14.92		18.78	15.25		15.83	15.64	16.34	14.69	14.71	14.47	14.7		14.63	14.9	14.72	15.36	14.7	14.88	15.66	14.81	15.84
N-Acetyltryptophan			15.91	14.35	13.84		17.42	15.69		17.03		13.13	13.51				16.44	16.19		16.26	13.6							13.52	16.08		15.02				14.51		16.4	16.17	15.6	16.28			13.69				16.54	16.6		17.04
N-Acetyltyrosine	16.76		17.44		17.52	18.38	17.44	16.67		16.73	17.65	16.82	17.02		16.25	17.09	17.38	17.04	15.17	16.18	16.53		18.1	15.26	14.92		17.01	15.99	17.04		17.43			15.98	17.13		17.27	16.9	16.68		16.49		15.3	15.38				17.3		16.76
Nicotinic acid		18.55		18.95	20.99			22.94		23.07			22.58	23.05	18.71			21.02	19.03	20.49		21.82	19.47	22.18	19.43			20.18	18.55	21.68		18.63	22.23	21.72	23.1			22.23		22.07		20.36	18.53	18.07	23.02			22.91		22.15
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	17.39		15.37		13.97	17.84	16.86	16.76		16.48	17.13	13.03	16.31	17	16.05	15.68	17.42	16.37	15.98		15.75	17.44	17.41	16.57	16.65		17.75	16.68	16.27	14.93	16.55		17.6	16.9	17.47	16.03	15.6	15.69		15.49	17.48	16.26	14.83	14.94	17.44	16.18	16.74	16.8	13.33	16.02
N-Methylglutamic acid				16.35											16.72									17.78	16.68									14.64					16.64	15.42						16.18	16.63			15.58
Nonanoic acid	19.5	17.87	18.9	19.57	20.31	20.14	19.89	19.75		19.97	19.76	17.77	19.46	20.11	20.21	19.86	19.32	19.27	19.51	19.42	18.32	18.53	18.9	19.32	20.09	19.65	19.84	20.22	19.46	17.55	19.49	18.14	18.67	19.59	20.25	19.37	19.42	19.33	19.13	19.67	19.89	18.18	18.27	19.45	19.88	18.84	18.84	19.61	19.26	19.77
Octanoic acid			18.09	18.5	19.15		18.26	17.99		16.28		15.36		18.48	17.79	19.92		19.04		17.44	18.38	18.1	16.64		18.68	19.58		19.35	18.14	18.23					17.62			19.05	16.59	19.29		18.74	16.94	17.04	17.27			19.11	16.31	17.09
Oleic acid	25.03	24.26	23.89	25.08	25.51	25.25	24.94	24.22		25.02	25.51	23.41	24.36	25.3	25.3	25.08	24.89	24.66	25.26	24.91	25.62	24.06	23.67	24.95	24.28	24.72	24.25	24.91	25.84	22.89	25.24	22.99	24.28	24.85	25.21	24.72	25.12	25.09	24.51	25.41	25.05	23.27	23.78	25.33	24.97	24.57	24.39	25.08	24.77	24.86
O-Methylphosphate	17.42	17.69	17.73	18.33	18.19	17.39	18.33	17.66		17.95	17.28	17.5	17.39	17.95	18.5	17.23	17.4	18.1	17.76	18.42	19.05	18.04	17.64	17.7	19.59	17.03	17.27	17.33	18.63	15.5	17.35	16.84	17.3	16.98	17.84	16.95	17.98	18.32	18.87	19.08	17.58	18.07	18.19	17.83	17.35	15.61	17.78	18.79	19.54	18.74
O-Phosphocolamine	16	17.52	17.92	18.02	17.4	15.05	17.49			16.87	14.45	16.6			15.88	14.99				16.28	16.87	18.55					13.69				14.51	17.92		15.62	14.51	14.76		15.4	16.64	16.26	16.52		18.02	16.51	15.7	14.54			16.89	17.39
Ornithine	24.06		21.43	21.33	21.55	24.04	22.32	22.82		22.41	24.55	20.02	23.39		23.5	21.79	22.83	22.1	23.29	21.43	21.89	21.62		19.73		21.25	22.55	22.14	22.55	20.81	23.04	20.89	21.6	23.23	23.67	22.02	22.19	21.74	20.69	21.56	24.58		20.55	21.41	23.39	22.43	22.52	22.1	20.62	22.38
Palmitic acid	26.08	25.37	25.28	25.98	26.29	26.1	26.02	25.47		25.96	26.04	24.69	25.34	26.09	26.03	25.87	25.73	25.66	26.1	25.96	26.21	25.47	24.97	25.88	25.56	25.76	25.71	25.95	26.46	24.43	26.06	25.04	25.22	25.76	25.97	25.8	26.17	25.81	25.6	26.25	26.05	25.22	24.94	26.11	25.9	25.42	25.53	26.04	25.83	25.98
Palmitoleic acid	22.66	21.72	20.86	22.84	23.47	22.94	22.95	21.09		22.81	22.53	20.69	21.29	23.35	22.94	22.43	22.06	22.41	23.31	22.83	22.62	20.88	20.34	23.32	21.99	22.09	21.11	22.38	24.47	20.08	22.27	19.87	21.48	22.54	22.52	22.05	23.31	22.83	21.88	23.71	22.44	20.64	20.97	23.24	22.62	22.23	22.07	22.76	22.45	22.62
Pantothenic acid	18.09	17.19	18.69	18.53			17.45	17.53		18.73		17.9	18.84		19.65			17.01			17.5	18.49	18.47	19.16			17.62		18.82		18.17	17.03	18.37		20.38		17.69	17.81		17.71		18.35	18.46	18.28	17.67		17.04	18.04	18.93	18.28
Pentadecanoic acid/Hexadecanol	17.45		15.15								17.5	12.48		11.28	14.11								15.58		12.81													14.82			18.53		13.36		16.6					
Pentitols	18.11	15.45	19.6	17.98	18.18	17.56	21.42	19.97		19.24	18.17	17.62	19.29	17.56	18	18.11	20.34	19.18	19.06	18.81	18.23	19.36	18.38	18.76	17.57	17.44	20.89	19.9	19.35		20.23	19.62	19.06	17.47	17.79	18.51	21.29	18.9	18.79	19.27	19.07	18.26	18.91	17.76	17.41		20.61	19.81	17.97	20.07
Pentonic acids														15.86	16.91	18.09			17.42	17.96	16.68			17.38	16.37							17.06							17.35			16.96		17.22	20.25			18.72		
Phenol	15.51	14.72				15.27		14.67		14.68	16.53						16.77			14.78					18.29	15.12	15.16	15.15	14.08	18.7	15.54	14.83								14.3	15.95			14.64	14.79			14.75		14.75
Phenylalanine	21.98	18.72	20.47	21.39	21.02	22.3	20.94	21.85		21.31	22.13	19.66	22.34	21.76	21.75	21.28	21.57	21.2	21.32	20.25	20.77	21.83	21.58	22.05	21.37	19.69	22.35	22.25	21.27	19.37	22.25	20.88	21.6	21.18	22.25	21.74	20.27	21.04	19.54	20.39	22.59	20.77	20.06	21.11	21.6	21.02	21.14	20.69	20.1	21.91
Phosphoric acid	24.86	24.24	23.78	25.05	25.16	25.57	25.37	24.92		25.17	24.67	23.95	25.46	25.64	25.44	25	25.02	25	24.33	24.54	24.66	25.92	25.49	25.54	25.52	24.5	25.56	24.84	24.66	22.55	25.15	25.04	24.68	25.81	25.01	25.09	24.96	24.84	24.33	25.05	24.78	24.99	24.86	25.04	24.65	23.93	24.76	25.13	24.62	25.46
p-Hydroxyphenyllactic acid		15.98						16.56			17.34	16.01	17.1	18.69	18.55				17.99				17.07	18.03				15.83						17.57					16.97			16.54							16.96	
Pimelic acid	19.16	16.35	16.86	17.97	19.2	18.92	17.64	17.46		17.76	18.87	17.52	17.63	18.64	18.26	18.67	17.79	17.08	17.6	17.51	17.4	18.23	17.63	17.59	18.63	18.64	17.67	18.58	18.22		18.08	17.26	17.21	18.08	18.44			17.9	17.51	18.07	18.61	16.31	15.93	18.22	17.91	17.36	17.01	17.22	18.72	18.05
Proline	21.35		19.03	18.75		21.3	20.17	21.47		19.1	21.17	15.26	22.29	20.81	19.43	19.75	21.67	20.07	19.78	17.87	19.35	21.36	22.18	21.13	19.56	18.41	22.4	22.43	19.4	19.82	22.17	19.6	21.12	21.04	21.98	20.37	19.31	20.7	16.44	18.3	22.23	20.49	18.41	17.4	20.91	20.4	20.3	19.81	16.01	20.12
Prunetin or similar isoflavone	14.92	14.53	14.26	16.18	16.11	15.23	14.01	15.44		15.08	15.12	13.22	14.53	15.66	15.71	15.2	15.02	14.08	16.36	14.11	15.38	15.44	13.28	15.97	15.79	15.72	15.5	15.97	14.52	14.67	15.55	14.77	13.66	15.43	15.46	15.1	15.05	14.15	15.08	15.25	14.79	15.04	13.38	16.23	14.45	14.64	14.05	14.82		14.21
Pseudouridine	20.98	20.4	20.5	20.26	20.97	20.93	20.99	20.53		20.96	20.19	20.03	20.79	15.53	17.07	20.37	20.48	20.41	17.37	20.16	19.73	20.64	20.54			17.14	20.27	19.99	20.44		20.56	19.86	20.89	19.4	21.21	20.26	20.59	20.9	20.13	20.34	20.68	19.23	20.89	20.06	20.31	19.79	20.02	20.82	20.02	20.29
Purine riboside	19.93	18.36	19.04	19	20.02	19.99		18.75		18.35	19.18		19.32	18.69	19.75		19.02	17.55	19.59		17.47	19.14	19.08	19.28	18.75	18.25	18.61	17.95	17.87		19.43	17.31	19.89	19.2	19.36	18.91	18.95	19.75		18.44	19.08	17.5	19	18.05	19.4	18.6		18.31	18.23	19.83
Putrescine	14.5	13.43	15.2	13.22	14.52		14.29	14.67		14.18	13.95	16.99	15.24	13.37	15.06	13.72	14.82	13.55	13.9	13.43	14.74	15.52	14.21	14.4	13.81	12.33	13.98	12.05		13.6	15.13	15.41	15.82	14.04	15.37	14.1	13.99	14.21	16.83	13.71	14.9	14.59		14.72	13.49	12.97	14.85	13.36		14.79
Pyrophosphate					14.16		19.43										13.51			14.76												14.85	14.93							19.91								18.93		15.1
Pyrrole -2-carboxylic acid	14.73	12.19	13.62		13.75	13.5	13.47	14.49		14.68	14.85		13.57	15.11		12.71	12.74	13.92		12.8	13.16	14.63				12.93	13.22	12.98		14.22	13.59	13.4	14.14	14.84	14.88		12.48	14.25	13.36	14.31		14.75	13.43	12.55	15.55	12.37	12.57	14.57	13.28	14.2
Pyruvic acid	23.04	20.37	20.71	19.02	21.05	22.3	22.81	22.15		22.81	23.17	18.71	22.72	15.32	21.02	21.39	22.42	21.32	18.78	18.79	21.2	22.01	22.16	21.66	21.76	20.16	23.09	21.83	21.45	20.57	23.03	17.83	21.44	20.8	22.13	22.11	22.2	21	17.36	22.48	22.95	17.34	17.99	18.25	21.98	21.05	21.61	22.26	17.25	23.33
Sebacic acid	18.14				18.24		18.43				18.21			19.04	18.17	18.31		17.23	18.74				17.16	18.77	18.89	18.23	18.39	18.28			18.31	17.92	17.91		18.45	17.4	18.01	17.39		17.5				18.54	18.13		17.38	18.16	17.06	
Serine	23.02	18.71	21.71	22.12	21.62	22.78	22.11	23.29		21.91	22.72	18.84	22.87	22.39	22.72	21.57	23.11	21.94	23	21.69	21.33	22.66	22.48	22.86	22.35	19.86	23.62	23.76	22.73	21.47	23.07	21.18	22.35	21.92	23.28	22.03	21.81	22.92	20.49	20.3	23.28	21.51	21.31	21.75	22.49	21.88	22.49	22.05	20.05	21.82
Serotonin		12.48		13.57	14.93	13.7				14.08					12.91				12.95	12.97	13.3															12.54		12.28		13.75	13.12			13.65						11.83
Siloxanes_R1	17.8	16.66	17.39	18.1	17.16	17.84	16.94	17.89	16.87	16.77	17.15	17.71	16.35	17.36	20.01	17.04	16.6	15.11	18.44	17.7	16.07	18.42	16.25	16.64	16.85	15.69	16.86	17.22	16.32	16.67	17.6	19.68	17.05	17.18	16.7	17.05	16.89	16.49	17.78	16.58	18.01	17.79	19.75	19.41	17.51	16.99	16.17	17.38	19.07	17.08
Siloxanes_R2		15.28	15.96	15.82	14.91							17.09		15.79	16.13				15.48	16.37	15.18			15.88	16.49				15.48					14.18				15.34	17.35	13.26			15.96	15.58	15.62				17.23	
Siloxanes_R3	15.89	15.11		16.3	17.11		15.79		14.2			15.29		16.13	16.78		15.17			16.85		17.12			17.2					13.71	16.08	17.7				15.15		15.62	13.27			16.78	17.14			15.07			15.13	
Siloxanes_R4						15.47				16.24	15.81			15.77		15.53								14.73	16.3	14.78				14.03	15.93	16.11	14.87	15.6	15.09			15.22		15.72					15.61	14.49				
Siloxanes_R5				16.11			13.73							14.28		14.18									14.94										14.51								14.72							
Siloxanes_R6	14.33			15.06			13.87	13.58						14.29		14.45						14.94		14.47	14.72			13.82			13.72	15.15			13.85		14.46				14.29		14.95		13.61			13.96		14.08
Siloxanes_R7		14.47		17.73	17.63									14.32		16.69						15.84			14.28							14.91					14.22					14.54	15.24	17.33						
Siloxanes_R8					15.61									15.88	15.08							15.15		14.83	13.85						14.44	14.83											13.94							
Siloxanes_R9				14.68	14.46		14.06							14.66		14.14						14.4			13.28						14.77	14.94				14.23		13.7			13.74		14.26							
Siloxanes_R10				14.74	14.7																	14.74										14.85	14.04									14.43	13.5							
Siloxanes_R11	13.72			14.51	14.31											15.01						15						13.1			14.48	14.95				13.95					14.7	13.89								
Sphingosine	14.63	14.37	16.48	17.46	15.81	19.06	17.82	17.53		16.4	15.68		15.74	15.71	14.1	14.12	17.22	13.99	15.34	13.34	17.55	14.46		17.08	14.19	14.47	18.1	16.9	15.06		15.55	14.82	15.05	15.35	16.08	17.04	18.32		14.42	14.21	15.09	15.4	15.27	15.56	12.6	15.44	17.35	17.18	15.17	16.48
Squalene					15.11						16.34								14.83		17.35			15.75		14.24	16.96	16.35			16											14.74		15.12						
Stearamide	19.33	16.31	16.79	17.58	18.76	19.38	19.74	18.37		18.37	19.08	15.71	18.01			20.11	20.06	19.1		18.72	16.49					16.75	19.92	19.1	19.74		20.49		16.38	15.18	18.23	20.42	20.97	17.87	17.62	17.74	18.47		15.26	16.72	15.85	17.19	18.64	19.65	18.12	20.26
Stearic acid	25.77	25.4	25.41	25.55	25.89	25.61	25.53	25.42		25.66	25.49	24.77	25.41	25.57	25.25	25.52	25.36	25.47	25.64	25.32	25.34	25.82	25.15	25.17	25.11	25.52	25.4	25.53	25.64	24.35	25.51	25.66	25.32	25.37	25.37	25.48	25.58	25.34	24.87	25.75	25.7	25.75	25.13	25.48	25.35	25.12	25.06	25.61	25.08	25.64
Succinic acid	23.04	20.76	22.89	22.28	22.24	22.46	20.78	21.59		21.3	22.51	22.67	22.34	22.48	22.32	21.44	21.64	20.88	22.21	21.07	22.08	21.02	22.14	22.85	22.09	20.3	22.41	21.87	21.95	19.66	22.21	21.41	21.39	22.68	21.75	21.48	22.42	21.2	21.92	21.54	22.92	21.83	21.73	22.03	21.4	20.96	21.41	22.61	21.63	22.32
Sucrose and similar disaccharides	16.77	16.43	18.28	17.97	17.24	19.32	17.4	17.02		17.83	16.81	16.65	18.58	18.88	17.26	18.16	16.88	15.45		15.39	17.64	16.04	19.04	17.66	16.91	17.52	19.3	16.8	16.35	13.54	16.48	18.86	15.9	17.44	16.96	18.31	16.98		13.91	15.16	17.28	19.03	18.29	16.84	17.27	16.14	16.3	17.19	14.43	17.15
Tetracosanoic acid				14.89	14.81			15.05				14.03					14.97	13.63			15.08							15.82	14.84									14.55	14.83	15.56							13.9	15.27	14.64	
Tetradecanedioic acid				13.87							18.1			17.2	17.27	13.4			17.87					16.61	15.71	17.23		13.35				14.4			17.66							16.73	13.68							
Threonic acid	22.64	20.84	22.97	22.98	22.48	22.68	22.72	22.45		22.76	22.29	22.04	22.86	22.87	22.72	22.56	22.69	22.25	22.54	22.5	21.86	22.7	22.51	23	22.57	21.06	21.95	22.8	22.39	18.45	22.77	21.87	22.55	22.71	22.77	22.24	22.28	22.18	22.14	22.38	22.63	21.97	22.61	22.66	22.48	21.7	22.38	22.47	22.36	22.55
Threonic acid/erythronic acid		15.27	17.06	17.41	17.03	16.98		15.75		17.17			17.26	18.17		17.55	16.27	16.76	16.81			18.43		17.8	16.98	17.4	17.42	18.02	15.77			17.83	16.43	17.53	17.95	18.38	16.82			16.23	16.4	17.98	15.08	16.56	17.32	17.07	17.36	16.31	15.74	17.22
Threonine	23.37	19.89	22.74	22.36	22.1	22.77	22.81	23.5		22.26	23.22	20.74	23.46	22.46	23.33	21.8	23.35	21.88	23.3	22.15	21.83	22.83	22.88	23.3	22.4	19.99	24.12	23.71	22.89	21.97	23.59	21.64	22.68	22.46	23.43	22.24	22.46	22.88	21.54	21.05	23.76	21.78	22.14	22.17	22.77	21.76	22.89	22.58	21.36	22.45
Threose/erythrose		14.5			13.8		14.58				14.09					13.25								14.27	11.79	13.87	14.19	14.41			14.88			13.11			13.99				14.52	12.73			14.38		13.69			
Trisaccharide		15.86	20.06	14.36		14.99	17.52	17.94		17.43	15.23	14.68	18.3				17.44	15.83	16.11		17.64	16.82	18.32	15.84			17.43	17.33			16.54	17.45	16.37	15.2	16.22	15.7	16.86		14.65		15.8	18.04	17.77				17.55	16.84		17.93
Tryptamine/Norepinephrine		16.54	17.95				17.19	18.32		17.74		18.84				15.76	17.88	16.36		16.68		16.24					16.54	14.95	14.88		15.05					16.22	17.43	15.8	17.62	17.12	15.92		16.47				17.12	17.33	17.65	17.36
Tyrosine	23.27	21.59	23.6	21.51	21.27	23	23.98	24.24		24.03	22.97	21.31	23.42	18.72	19.94	22.66	24.14	22.82	19.59	22.94	22.57	22.61	21.6	18.99	17.79	20.02	24.06	23.43	23.14	16.17	23.59	21.55	22.88	20.75	23.34	22.92	23.41	23.23	22.49	23	23.57	19.7	22.73	21.65	22.04	22.02	23.81	23.73	22.23	23.99
Unknown-possibly propylene glycol	22.86	25.58	22.35	23.32	23.6	23.01	22.8	22.63		22.89	23.15	23.71	22.36	25.42	23.43	22.73	22.04	22.15	23.51	23.29	23.83	22.32	22.29	22.79	24.68	22.61	22.73	22.92	22.88	21.54	22.49	26.34	22.25	24.51	23.25	22.43	22.16	22.62	23.27	22.96	23.26	26.54	22.21	23.28	22.98	21.79	21.69	22.52	23.97	22.76
Uracil	18.37	17.08	18.62	18.71	17.48	17.53	18.3	17.28		18.91	18.81	19.12	19.32	19.15	19.43	18.74	18.09	18.69	17.52	17.64	18.94	19.28	19.61	18.92	18.54	17.88	18.71	18.22	18.06	17.27	18.33	19.54	18.74	19.7	19.34	17.68	18.19	17.74	18.02	18.19	19.11	19.89	18.11	18.94	18.69	16.41	17.16	19.16	17.16	18.69
Urea	24.89	24	25.78	26.27	24.11	24.82	25.38	25.23		25.93	24.57	26.72	23.86	25.08	25.48	23.89	23.89	26.11	24.24	25.82	23.32	25.56	24.87	24.86	25.7	26.29	24.45	23.95	24.66	26.09	24.77	24.33	24.93	24.48	24.91	24.32	24.17	24.23	26.89	24.07	24.49	23.48	23.66	25.83	25.67	25.24	23.4	24.15	23.62	23.68
Uric acid	19.13	21.04	22.44	20.48	22.87	21.74	20.23	20.55		22.15	21.87	22.86	22.13			23.11	19.07	20.84	11.67	23.58	20.96	23.36	22.23			17.56	19.25	20.81	22.03		20.08	19.83	21.89		21.39	20.15	20.33	20.13	22.45	22.11	20.8	17.4	23.16	21.13	19.1	20.17	19.38	21.64	22.98	22.05
Uridine	17.03	16.52	16.72	17.07	17.25	16.73	15.7			16.61	17.06	16.43	16.48	17.55	16.58	16.34	16.32	15.98	17.04	16.34	16.52	17.23	16.98	16.12	16.95	17.35	16.66		16.39		16.57	17.24	16.83	16.97	17.08	16.87	16.16	15.94	15.94		16.61	18.02	16.6	16.62	16.54	16.8	15.43		16.15	
Urocanic acid			16.21								15.92										13.65		16.45				15.49				14.63	15.47															16.23			
Valine	23.6	20.27	21.73	20.9	21.28	24.11	23.31	23.68		23.21	23.52	19.87	23.29	23.66	21.81	22.98	23.76	23.15	22.88	21.16	20.3	22.7	23.19	23.52	22.08	21.27	24.29	23.71	21.62	21.13	23.75	21.5	23.02	23.2	23.86	23.56	22.3	22.06	20.58	22.06	23.83	21.62	20.48	21.32	23.87	22.88	22.69	22.92	20.75	23.2
Xanthine	21.01		19.97	19.94			20.62			17.84	21.23						20.34	18.31		18.31							19.38		18.49		20.94		20.69				19.86	19.95	18.27	19.71	21.24		18.46					19.11	17.63	19.53
Xanthosine			14.38				15.76			12.99							14.48	13.87											14.62									15.59	13.71	13.66			13.95					14.74		13.5
Xanthurenic acid							14.7			14.03							14.81	13.45											14.03								14.86										13.85			

metabolite_name	CAS	Fiehn_reten_index
1,3-Dihydroxyacetone	96-26-4	918.45
1,4:3,6-Dianhydroglucitol	652-67-5	1167.28
1,5-Anhydroglucitol	154-58-5	1512.93
1-Dodecanol	112-53-8	1230.03
1-Eicosanol/Nonadecanoic acid	629-96-9	2018.98
2-Aminoadipic acid	542-32-5	1371.07
2-Deoxyuridine	951-78-0	2007.11
2-Ethylhexanoic acid	149-57-5	844.18
2-Hydroxybutyric acid	565-70-8	811.27
2-Hydroxyglutaric acid	13095-48-2	1231.03
2-Hydroxypyridine	142-08-5	742.61
2-Ketoisoleucine	1460-34-0	773.34
2-Ketoleucine	816-66-0	884.79
2-Ketovaline	759-05-7	798.11
2-Phenylacetic acid	103-82-2	968.04
3-(3-Hydroxyphenyl)propionic acid	621-54-5	1392.75
3-(4-Hydroxyphenyl)propionic acid	501-97-3	1426.09
3-Aminoisobutyric acid/beta-Alanine	107-95-9	1086.73
3-Indolelactic acid/Tryptophan	1821-52-9	1845.19
3-Nitrotyrosine, but more likely tryptophan	3604-79-3	1870.84
4-Hydroxymandelic acid	10/9/7198	1439.42
4-Hydroxyphenylacetic acid	156-38-7	1301.51
4-Hydroxypyridine	626-64-2	826.09
5-alpha-Coprostanol or similar oxysterol	80-97-7	2830.55
5-Hydroxylysine	1190-94-9	1700.07
6-Deoxyhexose	8/4/7658	1380.00
6-Hydroxynicotinic acid	5006-66-6	1222.21
Acetoacetate/2-Aminoisobutanoic acid	541-50-4	818.60
Acetylsalicylic acid/Salicylic acid	50-78-2	1169.80
Adenosine/Inosine	58-61-7	2302.53
Alanine	56-41-7	793.32
Aldopentoses	24259-59-4	1330.17
Alizarin	72-48-0	2241.37
Allantoin	97-59-6	1543.15
alpha Ketoglutaric acid	328-50-7	1232.93
alpha-Monopalmitin	542-44-9	2257.70
alpha-Monostearin	123-94-4	2447.43
alpha-Tocopherol	10191-41-0	2798.90
Aminomalonic acid	1068-84-4	1126.60
Arachidic acid/ 1-Heneicosanol	506-30-9	2117.96
Arachidonic acid (also Eicosapentaenoic acid)	506-32-1	2047.13
Arginine	74-79-3	1486.31
Asparagine	70-47-3	1327.71
Aspartic acid	56-84-8	1176.08
Azelaic acid	123-99-9	1460.91
Benzoic acid	65-85-0	920.97
beta-Hydroxybutyric acid	150-83-4	839.34
beta-Monopalmitin	23470-00-0	2224.22
beta-Monostearin	31566-31-1	2411.65
beta-Sitosterol	19044-06-5	3017.79
Butyro-1,4-lactam	616-45-5	831.15
C10 hydrocarbon		728.52
C11 hydrocarbon		792.27
C12 hydrocarbon		894.01
C13 hydrocarbon		945.37
C14 Hydrocarbon		1030.54
C15 hydrocarbon		1152.28
C16 Hydrocarbon		1273.07
C17 hydrocarbon		1337.83
C20 Hydrocarbon		1676.71
C21 Hydrocarbon		1799.37
C22 hydrocarbon		1844.05
C23 Hydrocarbon		2011.70
C25 hydrocarbon		2184.76
Campesterol	474-62-4	2921.94
Carnitine	541-15-1	1388.06
Cholesterol	57-88-5	2821.78
Cholic acid or similar bile acid	81-25-4	2957.85
Citric acid/isocitric acid	5949-29-1	1477.42
Creatinine	60-27-5	1213.13
Cystine	56-89-3	1964.00
Decanoic acid	334-48-5	1118.86
Dehydroalanine (possibly from cysteine)	52-90-4	870.00
Dehydroascorbic acid (possibly alpha-ketoglutarate)	490-83-5	1509.19
deuterated Myristic Acid (RTL std)		1495.36
Diethanolamine	111-42-2	1106.27
Disaccharide	6138-23-4	2399.85
Docosahexaenoic acid	6217-54-5	2235.82
Docosanoic acid	112-85-6	2313.74
Eicosapentaenoic acid	10417-94-4	2068.08
Erythritol/Theitol	149-32-6	1160.21
Erythronic acid	13752-84-6	1195.69
Ethanolamine	141-43-5	932.55
Flavonoid or short-chain cholesterol ester	480-18-2	2593.97
Fructose or similar ketohexose	57-48-7	1528.62
Fructose-6-phosphate	643-13-0	1968.21
Fucosterol	17605-67-3	3035.22
Fumaric acid	110-17-8	1012.32
gamma-Hydroxybutyric acid	502-85-2	905.59
gamma-Tocopherol	54-28-4	2660.15
Gluconic acid or similar sugar acid	526-95-4	1623.82
Glucose and other aldohexoses	50-99-7	1565.15
Glucose-6-phosphate or similar	3672-15-9	1981.50
Glutamic acid	56-86-0	1276.82
Glutamine	56-85-9	1435.12
Glutaric acid	110-94-1	1065.35
Glyceric acid	473-81-4	989.60
Glycerol	56-81-5	937.30
Glycerol 1-phosphate	34363-28-5	1418.03
Glycine	56-40-6	970.17
Glycolic acid	79-14-1	773.44
Glyoxylic acid	563-96-2	723.53
Guanine	73-40-5	1792.63
Guanosine	118-00-3	2431.75
Heptadecanoic acid/Octadecanol	506-12-7	1818.81
Hexanoic acid (and/or Glycolic acid)	142-62-1	770.62
Hexitols	50-70-4	1595.86
Hexosamine	1811-31-0	1773.42
Hexuronic acid	14982-50-4	1612.57
Homocysteine	6027-13-0	1322.30
Homoserine	672-15-1	1325.38
Hydroxyprolines	51-35-4	1132.84
Hypotaurine	300-84-5	1260.03
Hypoxanthine	68-94-0	1473.51
Inosine/Adenosine	58-63-9	2241.31
Isoleucine/Leucine	443-79-8	957.30
Ketopentose-5-phosphate	60802-29-1	1768.52
Lactic acid	79-33-4	760.69
Lauric acid	143-07-7	1315.13
Linoleic acid	60-33-3	1888.67
Lysine	56-87-1	1588.36
Maleic acid	110-16-7	982.64
Malic acid	617-48-1	1143.60
Malonic acid	141-82-2	1117.37
Methionine	63-68-3	1177.84
Methionine sulfoxide	3226-65-1	1522.70
Methyl eicosatrienoate/Methyl arachidonate	21061-10-9	1941.37
Methyl linoleate	112-63-0	1772.70
Methyl oleate	112-62-9	1778.94
Methyl palmitate	112-39-0	1600.31
Methyl stearate	112-61-8	1804.58
MSTFA artifact		995.66
Myoinositol	87-89-8	1754.62
Myoinositol-2-phosphate	103529-92-6	2079.87
Myristic acid or Pentadecanol	629-76-5	1516.54
N-Acetylglycine	543-24-8	953.61
N-Acetylleucine	1188-21-2	1097.39
N-Acetyltryptophan	87-32-1	2111.04
N-Acetyltyrosine	537-55-3	1800.04
Nicotinic acid	59-67-6	944.30
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	100-61-8	849.18
N-Methylglutamic acid	6753-62-4	1221.60
Nonanoic acid	112-05-0	1024.05
Octanoic acid	124-07-2	933.57
Oleic acid	112-80-1	1894.24
O-Methylphosphate	812-00-0	853.71
O-Phosphocolamine	1071-23-4	1442.32
Ornithine	70-26-8	1477.94
Palmitic acid	57-10-3	1719.22
Palmitoleic acid	373-49-9	1697.81
Pantothenic acid	137-08-6	1657.16
Pentadecanoic acid/Hexadecanol	1002-84-2	1630.83
Pentitols	488-82-4	1373.07
Pentonic acids	488-30-2	1432.39
Phenol	108-95-2	756.20
Phenylalanine	63-91-2	1287.40
Phosphoric acid	7664-38-2	942.26
p-Hydroxyphenyllactic acid	6482-98-0	1568.04
Pimelic acid	111-16-0	1263.57
Proline	147-85-3	963.35
Prunetin or similar isoflavone	552-59-0	2538.59
Pseudouridine	1445-07-4	1998.50
Purine riboside	550-33-4	2069.97
Putrescine	110-60-1	1399.03
Pyrophosphate	9/3/2466	1317.51
Pyrrole -2-carboxylic acid	634-97-9	1044.28
Pyruvic acid	127-17-3	754.96
Sebacic acid	111-20-6	1566.81
Serine	56-45-1	1018.66
Serotonin	50-67-9	2179.32
Siloxanes_R1		813.43
Siloxanes_R2		1010.96
Siloxanes_R3		1122.81
Siloxanes_R4		1285.35
Siloxanes_R5		1351.31
Siloxanes_R6		1732.10
Siloxanes_R7		1870.61
Siloxanes_R8		2004.15
Siloxanes_R9		2265.33
Siloxanes_R10		2390.65
Siloxanes_R11		2511.31
Sphingosine	123-78-4	2155.51
Squalene	111-02-4	2490.54
Stearamide	124-26-5	2120.35
Stearic acid	57-11-4	1920.02
Succinic acid	110-15-6	978.01
Sucrose and similar disaccharides	57-50-1	2295.03
Tetracosanoic acid	557-59-5	2505.94
Tetradecanedioic acid	821-38-5	1846.06
Threonic acid	12/4/3909	1212.37
Threonic acid/erythronic acid	55220-79-6	1035.35
Threonine	72-19-5	1042.82
Threose/erythrose	95-43-2	1107.67
Trisaccharide	17629-30-0	3029.91
Tryptamine/Norepinephrine	61-54-1	1862.93
Tyrosine	60-18-4	1605.93
Unknown-possibly propylene glycol		714.37
Uracil	66-22-8	999.96
Urea	57-13-6	918.12
Uric acid	69-93-2	1765.22
Uridine	58-96-8	2169.79
Urocanic acid	104-98-3	1675.60
Valine	72-18-4	886.68
Xanthine	69-89-6	1685.17
Xanthosine	146-80-5	2337.18
Xanthurenic acid	59-00-7	1931.58