metabolite_name	p0 #1	p0 #2	p0 #3	p1 #1	p1 #2	p1 #3	p3 #1	p3 #2	p3 #3	p6 #1	p6 #2	p6 #3	p12 #1	p12 #2	p12 #3	p0 no stretch #1	p1 no stretch #1	p3 no stretch #1	p6 no stretch #1	serum 6hr no stretch #1	serum 6hr no stretch #2	serum 6hr no stretch #3
Glyoxylic acid	13.08	12.66	13.58	\N	13.08	12.94	\N	13.08	13.34	12.85	\N	\N	\N	\N	\N	\N	\N	\N	\N	12.8	12.96	13
C10 hydrocarbon	13.29	13.57	14.07	14.87	13.76	14.93	15.02	14.7	14.88	15.27	13.54	14.63	14.66	14.87	14.84	14.65	14.82	14.87	15.29	15.04	14.73	13.38
epsilon-Caprolactam	\N	12.61	13.15	12.46	11.74	14.34	12.04	13.88	13.41	12.73	13.09	\N	14.41	13.84	14.46	14.31	13.46	14.07	11.24	14.7	14.37	13.09
2-Hydroxypyridine	12.14	\N	\N	\N	12.27	\N	11.48	\N	\N	14.04	\N	11.86	\N	\N	14.38	\N	\N	\N	11.37	\N	12.73	\N
Pyruvic acid	22.39	22.32	22.99	22.5	22.36	22.7	22.44	22.41	22.54	22.28	22.43	22.57	21.9	21.93	21.81	22.35	22.8	22.22	21.68	21.21	21.34	21.46
Lactic acid	26.03	25.81	26.19	25.84	26.15	26.25	26.35	26.26	26.23	26.48	26.87	26.63	26.84	27.11	26.93	25.98	26.24	26.48	26.41	27.24	27.7	27.63
Glycolic acid	14.16	\N	\N	13.99	14.12	\N	14.15	14.18	14.1	13.96	14.04	14.22	15.27	15.28	14.86	13.72	\N	11.92	\N	15.42	15.78	15.33
Alanine	21.96	21.91	22.43	22.16	22.23	22.57	22.46	22.4	22.42	22.71	23.01	23.05	23.13	23.27	23.19	22.29	22.49	22.65	22.68	22.76	23.3	23.11
C11 hydrocarbon	15.31	15.69	15.41	16.22	15.46	15.83	14.93	15.65	13.58	13.84	15.41	15.6	13.73	15.8	13.75	13.93	13.71	13.83	16.02	15.9	15.61	15.19
2-Hydroxy-2-methylbutyric acid	\N	15.12	15.9	\N	15.63	15.1	15.25	\N	\N	\N	15.48	\N	14.75	15.81	\N	\N	\N	15.36	15.3	\N	\N	\N
2-Ketovaline	16.61	16.27	16.96	16.27	16.19	17.11	16.83	17.35	17.02	17.2	17.52	17.65	18.01	18.31	18.21	16.91	17.28	17.42	17.42	17.88	18.5	18.4
2-Hydroxybutyric acid	23.17	23.19	23.82	23.71	23.61	23.87	23.36	23.33	23.89	23.29	23.69	23.86	23.23	23.3	23.57	23.4	23.6	23.4	22.99	23.18	24.12	23.59
Sulfuric acid	\N	\N	\N	\N	16.57	\N	17.4	12.47	13.85	\N	12.55	14.6	\N	15.39	\N	\N	\N	17	16.18	\N	\N	\N
Dodecamethylpentasiloxane	17.14	16.68	16.83	16.29	16.84	16.92	17.54	16.64	17.05	17.39	17.71	17.71	17.61	17.66	17.55	15.93	16.35	15.87	15.89	17.43	17.92	18.07
Malonic acid	17.24	17.75	17.17	16.45	17.88	16.97	17.85	16.92	17.27	15.99	17.1	17.11	16.5	17.47	16.94	16.45	16.52	17.27	17.07	17.44	17.23	16.58
2-Ketoleucine	19.5	19.23	20.09	19.51	18.94	20.05	19.95	19.84	19.99	20.11	20.36	20.49	20.69	20.94	20.77	19.76	20.03	20.04	20.14	20.28	21	21
Valine	23.48	23.26	24.58	24.05	23.53	24.71	23.28	23.96	24.43	24.08	24.06	24.47	24.56	23.94	24.82	24.42	24.77	24.06	24.3	24.21	24.84	24.75
C12 hydrocarbon	13.57	14.66	13.98	14.57	13.82	14.82	14.93	14.2	14.51	14.42	14.24	14.44	14.18	14.36	13.85	14.36	14.36	14.32	14.58	14.49	15.16	14.64
Benzoic acid	16.69	16.67	16.76	16.84	16.66	16.8	16.86	16.83	17.05	17.03	16.68	16.76	16.83	16.84	16.84	16.64	16.67	16.69	16.33	17.06	17.23	16.91
Ethanolamine	16.38	16.37	16.97	16.69	16.63	16.82	17.05	16.77	17.03	16.9	16.87	17.1	17.7	17.65	17.57	16.97	17.37	17.22	17.5	17.36	17.84	17.68
Phosphoric acid	17.65	17.45	\N	17.46	16.87	16.85	18.11	17.35	17.34	17.2	18.41	17.11	17.68	17.34	17.02	16.97	17.12	16.53	17.99	17.97	17.67	17.59
1,3-Dihydroxyacetone	23.24	23.35	\N	\N	23.62	\N	23.72	23.42	23.9	23.75	23.63	\N	24	23.82	\N	\N	\N	23.71	\N	\N	\N	\N
Leucine	24.08	24.25	24.84	24.13	24.42	25	24.53	24.04	24.69	24.5	24.49	24.69	24.88	24.64	25.03	24.59	25	24.31	24.54	24.46	24.85	24.91
Glycerol	23.24	23.35	21.41	19.76	23.62	25	21.28	23.42	23.9	23.75	20.72	20.6	21.5	22.04	22.78	24.59	20.63	23.71	20.44	20.82	20.37	22.56
Ethylmalonic acid	23.24	23.35	\N	\N	23.62	22.48	23.72	23.42	23.9	23.75	23.63	\N	24	23.82	22.78	\N	\N	23.71	\N	\N	\N	22.56
C13 hydrocarbon	16.42	16.85	16.77	17.18	16.57	17	17.08	16.78	16.97	17.16	16.65	16.67	17.06	16.89	16.78	16.59	16.75	16.83	17.09	17.03	17.02	16.28
Isoleucine	24.28	24.64	24.97	24.35	24.55	25.05	24.86	24.47	24.76	24.35	24.75	24.78	24.96	24.92	24.97	24.63	25.09	24.75	24.68	24.41	24.91	24.98
Proline	16.21	16.91	17.72	17.12	17.22	18.01	17.81	17.55	17.95	18	18.45	18.62	19.29	19.29	19.54	17.83	18.2	18.6	18.36	19.61	20.37	20.34
Glycine	23.6	23.7	24.03	23.72	23.75	24.31	23.98	23.87	24.08	23.7	24.14	24.24	24.39	24.29	24.53	24.03	24.4	24.14	23.95	23.98	24.66	24.65
Succinic acid	16.71	17.08	\N	\N	17.48	\N	17.92	17.11	\N	17.47	17.57	\N	17.59	17.87	17.37	17.39	17.74	16.79	\N	17.64	18.37	18.24
Glyceric acid	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	13.71	16.25	15.27
MSTFA artifact	13.04	14.54	15.91	\N	15.17	15.86	14.2	15.31	16.15	15.58	15.36	15.42	14.45	15.05	17.39	15.93	15.97	15.58	15.45	12.87	15.92	15.93
Fumaric acid	11.28	11.84	12.48	12.02	12.11	12.35	13.1	12.33	12.5	13.18	13.22	11.41	13.53	13.92	13.84	12.01	13.85	12.57	12.51	14.2	15.32	14.88
Serine	23.26	23.43	23.76	23.22	23.54	23.73	23.64	23.42	23.63	22.76	23.64	23.54	23.72	23.64	23.65	23.55	24.01	23.59	23.31	22.14	22.88	22.78
Threonine	24.83	24.9	25.34	24.83	25.06	25.2	25.14	24.96	25.2	24.78	25.14	25.28	25.34	25.36	25.43	25.04	25.4	25.18	25.08	24.67	25.25	25.26
Hydroquinone	14.78	14.88	\N	15.05	14.98	15.84	14.95	15.03	15.44	15.7	15.16	15.48	15.14	15.41	15.92	15.48	15.6	\N	\N	\N	16.69	16
C14 Hydrocarbon	\N	13.33	\N	14.11	\N	\N	14.12	13.61	\N	13.49	13.18	\N	14.21	\N	\N	13.14	13.52	\N	\N	\N	14.11	\N
beta-Alanine	\N	\N	12.53	\N	\N	12.52	12.19	\N	11.83	\N	9.32	\N	12.65	12.47	12.85	\N	12.57	\N	12.3	\N	\N	12.43
Threose/erythrose	14.21	12.9	\N	\N	12.94	13.14	13.1	13.13	11.07	\N	13.53	\N	\N	12.95	12.98	\N	12.91	\N	12.57	11.64	14.15	\N
Aminomalonic acid	20.71	19.23	20.55	20.24	20.88	20.6	20.63	19.77	19.96	19.74	21.26	20.4	20.19	20.76	20.37	20	20.75	19.8	20.1	19.86	22.15	21.05
Aspartic acid	17.29	15.5	17.25	16.78	17.64	16.92	17.28	15.68	16.05	17.46	18.13	17.05	16.79	18.39	17.74	15.97	17.12	16.47	17.72	16.33	19.97	18.45
Malic acid	15.68	15.52	15.95	15.65	16.26	16.5	16.71	16.2	16.36	16.35	17.12	17.05	17.28	17.56	17.94	16	16.2	16.65	16.28	17.12	18.51	18.41
Nicotinamide	16.1	16.66	16.9	15.54	16.46	17.07	16.92	16.59	16.7	\N	17.33	16.95	17.14	17.58	\N	17.08	17.29	17.02	16.8	13.98	17.51	17.51
C15 hydrocarbon	\N	\N	\N	\N	\N	\N	\N	17.01	17.05	\N	\N	16.98	17.19	\N	17.04	\N	\N	17.4	\N	17.33	14.87	\N
Hydroxyprolines	\N	\N	13.72	\N	11.84	12.99	11.97	11.85	13.14	\N	12.81	13.34	\N	12.68	13.31	\N	12.65	12.98	12.95	\N	\N	13.34
Threitol/erythritol	\N	\N	\N	\N	\N	\N	15	\N	\N	\N	14.85	15.41	15.64	15.97	15.97	15.51	\N	15.79	15.59	15.06	16.23	16.66
Methionine	21.5	21.66	22.42	21.56	21.74	22.18	21.77	21.83	22.23	21.5	22.11	22.21	22.31	22.3	22.35	22.07	22.55	22.07	22.13	21.33	22.18	22.26
Glutamic acid	25.32	25.22	25.61	24.87	25.51	25.6	25.56	25.32	25.56	25.17	25.81	25.67	25.71	25.95	25.99	25.48	25.71	25.55	25.5	25.05	25.87	25.88
Erythronic acid/threonic acid	14.67	\N	15.24	\N	15.05	15.08	15.35	14.95	14.58	14.64	15.6	15.31	15.68	15.69	15.97	14.76	15.39	15.43	15.65	15.33	16.39	16.31
Cysteine	16.39	16.98	17.76	16.81	16.89	17.84	17.27	17.34	18.02	17.31	17.77	18.36	17.89	18.03	18.45	17.88	18.12	18.14	18	17.76	18.18	18.67
alpha Ketoglutaric acid	\N	16.1	16.88	15.84	16.07	16.96	16.45	16.63	17.23	16.39	17	17.52	17.46	17.89	18.21	16.01	16.56	16.72	16.94	17.03	18.31	18.22
2-Isopropylmalic acid	21.24	18.8	20.2	19.72	20.94	19.35	20.21	17.88	17.7	19.76	20.7	18.5	18.69	20.28	18.82	18.7	20.02	18.54	20.02	18.24	22.22	20.17
Phenylalanine	23.9	23.77	24.38	23.59	23.95	24.35	24.09	23.87	24.18	23.69	24.26	24.39	24.38	24.43	24.56	24.22	24.45	24.22	24.15	23.54	24.44	24.4
Succinylacetone	13.18	13.46	13.85	13.3	13.65	13.68	13.45	13.98	\N	12.43	\N	13.81	13.19	14.05	\N	13.69	13.88	13.94	13.49	\N	\N	\N
Asparagine	16.54	17.17	17.87	17.04	17.57	17.32	17.76	17.69	17.54	17.6	18.11	18.1	18.77	18.74	18.9	17.52	17.76	18.04	17.81	18.2	19.06	18.97
Cysteinesulfinic acid	14.94	13.02	\N	\N	13.84	13.54	13.34	13.11	\N	\N	\N	\N	\N	\N	13.21	13.22	13.61	12.64	\N	14.12	11.59	12.53
Pentitols	13.81	14.01	14.12	\N	13.73	13.46	15.2	14.02	14.31	14.58	14.61	15.13	16.41	16.83	16.89	14.61	14.36	15.99	15.77	16.49	17.71	17.55
Putrescine	13.63	13.38	14.28	13.11	\N	14.3	13.87	13.9	13.97	13.87	14.29	14.18	\N	\N	13.61	\N	13.24	13.62	13.61	14.87	16.1	15.73
Glutamine	26.35	26.44	26.73	26.31	26.48	26.61	26.51	26.46	26.62	26.1	26.59	26.72	26.6	26.59	26.66	26.57	26.85	26.56	26.55	26.14	26.47	26.74
Gentisic acid	\N	\N	14.83	14.52	\N	\N	\N	13.6	14.93	15.75	13.97	15.32	\N	14.94	15.61	\N	\N	\N	15.38	\N	\N	\N
Unoximated aldohexose	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	12.28	14.78	13.26
Hypoxanthine	\N	\N	\N	\N	\N	14.69	\N	14.03	13.56	14.29	14.07	14.86	\N	15.13	15.42	12.46	\N	14.85	14.51	\N	\N	\N
Citric acid/isocitric acid	19.35	19.53	18.89	19.5	20.2	20.08	20.48	20.05	19.47	19.71	21.16	20.9	21.65	21.69	21.69	19.84	19.97	20.38	20.28	22.22	23.04	23.08
Ornithine	20.57	18.71	19.42	18.61	19.12	19.38	19.4	19.1	19.53	19.15	19.63	19.79	19.58	20.01	19.93	19.06	19.46	19.7	19.51	19.6	20.25	20.49
Arginine/Citrulline	18.05	18.06	18.83	17.74	18.42	19.12	18.51	18.16	18.97	18.54	18.83	19.03	18.63	19.01	19.82	18.65	19.3	18.87	18.95	16.27	18.53	18.67
deuterated Myristic Acid (RTL std)	22.05	22.23	22.39	22.04	22.27	22.42	21.99	22.37	22.39	22.26	22.24	22.38	22.34	22.14	22.49	22.38	22.17	22.38	22.29	22.1	22.35	22.55
Myristic acid or Pentadecanol	14.96	\N	16.33	14.75	16.25	13.31	14.22	16.52	14.98	14.93	16.07	16.24	14.19	14.66	15.07	15.01	14.38	14.67	\N	15.12	14.38	16.08
Methionine sulfoxide	15.68	15.84	13.52	14.41	17.22	15	16.71	16.14	14.72	14.82	14.63	14.36	15	14.56	16.28	15.16	14.75	14.9	\N	15.28	15.36	15.25
Fructose or similar ketohexose	22.71	22.52	22.13	19.55	22.15	21.92	21.95	21.43	21.75	21.59	21.91	21.23	22	21.9	22.09	21.06	21.87	21.51	22.08	20.84	21.3	21.89
Gluconic acid or similar sugar acid	22.93	22.58	23.24	22.38	22.97	23.29	23.14	23.08	23.06	22.87	23.3	23.11	23	23.28	23.53	22.78	23.33	23.09	23.15	20.84	21.3	22.74
Pyridoxine	18.68	18.96	20.53	18.56	18.86	20.74	18.78	19.51	16.82	19.09	19.02	22.15	19.69	19.23	20.31	19.71	19.56	19.88	18.83	21.42	18.97	19.35
Glucose and other aldohexoses 2	27.68	27.72	27.97	27.58	27.57	27.93	27.16	27.84	28.18	27.74	27.62	27.95	27.9	27.7	27.87	27.98	27.94	27.98	27.96	27.78	26.93	27.79
Glucose and other aldohexoses 1	27.68	27.72	27.97	27.58	27.57	27.93	26.96	27.84	28.18	27.74	27.62	27.95	27.9	27.7	27.87	27.98	27.94	27.98	27.96	27.78	27.58	27.79
Dehydroascorbic acid�	25.56	23.69	25.41	23.55	25.21	24.88	24.67	25.35	25.31	25.86	25.5	25.59	25.6	24.82	25.43	26.94	25.91	24.87	25.4	23.1	22.7	27
Hexitols	26.83	26.87	27.02	26.65	27.07	27.34	26.96	26.96	27.19	26.95	27.05	27.15	27.07	27.02	27.17	26.94	27.17	27.01	27.16	26.97	26.93	27.34
Histidine	20.4	20.78	21.02	20.69	20.78	21.04	20.86	20.72	20.84	20.6	21	20.96	21.08	21.08	21.28	21.05	21.11	20.97	20.63	20.58	21.18	21.23
Lysine	25.16	25.19	25.55	25.2	25.38	25.51	25.39	25.25	25.42	25.13	25.39	25.49	25.52	25.68	25.75	25.41	25.66	25.51	25.52	25.01	25.49	25.52
Tyrosine	24.36	24.4	24.78	24.28	24.54	24.67	24.6	24.39	24.56	24.19	24.75	24.74	24.78	24.88	25.03	24.6	24.89	24.63	24.66	24.14	24.71	24.87
Sedoheptulose or similar sugar	23.47	23.55	23.9	23.52	23.65	23.77	23.79	23.58	23.65	23.36	23.79	23.78	23.92	23.88	24.01	23.83	24.03	23.74	23.73	23.14	23.57	23.78
Glucose and other aldohexoses 3	26.61	26.39	26.1	26.2	26.84	25.94	26.64	25.46	24.14	25.93	27.2	25.45	25.97	26.8	25.76	25.85	26.51	25.1	26.21	25.99	27.38	26.65
Pantothenic acid	19.83	19.58	19.48	19.34	20.1	19.75	19.88	19.01	19.13	19.38	20.01	19.42	19.44	19.97	19.61	19.91	19.96	19.32	19.9	19.13	19.98	20.09
Palmitic acid	20.66	21.8	20.93	22.07	20.89	21.91	22.01	20.94	21.96	21.86	20.87	20.78	22.12	21.79	22.05	21.6	21.72	21.73	22.06	21.99	21.94	20.65
Myoinositol	22.15	22.12	22.27	21.87	22.23	22.34	22.28	22.04	22.07	21.79	22.49	22.38	22.18	22.27	22.41	22.25	22.47	22.22	22.27	21.84	22.42	22.52
Guanine	\N	\N	\N	\N	\N	\N	\N	\N	\N	12.06	12.91	12.42	14.2	14.65	15.12	13.8	13.47	13.75	14.84	\N	\N	\N
C21 Hydrocarbon	\N	14.58	\N	14.83	\N	\N	15.88	\N	\N	\N	14.15	14.21	15.01	\N	\N	\N	\N	15.02	\N	15.12	\N	\N
Methyl stearate	\N	17.48	17.09	\N	18.78	18.68	17.88	16.82	18.35	19	17.09	\N	18.19	17.89	\N	16.74	\N	18.04	16.6	\N	\N	\N
Tetracosamethylundecasiloxane	\N	\N	14.8	\N	14.72	13.72	\N	12.42	\N	\N	\N	\N	13.5	12.12	\N	\N	\N	\N	\N	\N	\N	\N
Heptadecanoic acid/Octadecanol	13.64	13.89	15.13	\N	\N	\N	\N	15.24	\N	13.25	15.21	\N	\N	\N	\N	\N	\N	\N	\N	\N	\N	15.04
C22 hydrocarbon	\N	13.92	\N	14.6	\N	14.51	14.48	13.72	14.4	14.07	\N	13.21	14.3	14.12	14.47	13.92	13.93	14.23	14.41	14.07	13.76	\N
Tryptamine/Norepinephrine	13.61	15.14	15.08	14.76	14.94	14.79	14.76	14.7	15.82	14.65	14.25	15.74	15.16	15.15	16.19	14.75	14.53	15.49	15.74	14.09	\N	15.09
Tryptophan	20.43	20.52	21.25	20.15	20.6	21.42	20.67	20.5	21.07	20.15	21.2	21.36	20.92	21.18	21.93	21.01	21.59	21.09	21.15	20.46	21.82	21.87
Stearic acid	21.46	22.16	21.63	22.16	21.77	22.25	22.23	21.94	22.11	22.31	21.68	21.76	22.24	22.15	22.35	21.95	22.06	22.12	22.27	22.32	22.16	21.51
Hexacosemethyldodecasiloxane	\N	\N	13.16	\N	13	12.51	\N	14.23	\N	\N	13.96	13.15	\N	\N	\N	\N	12.33	13.27	\N	\N	13.68	14.73
Cystine	22.62	22.51	22.52	22.19	22.56	22.75	22.77	22.35	22.21	21.72	23.13	22.8	22.81	22.8	22.94	22.67	23.04	22.44	22.49	22.4	22.87	22.97
Hexose-6-phosphate	18.89	19.13	\N	17.13	\N	\N	18.74	18.49	16.49	\N	18.9	18.24	17.13	\N	17.11	19.34	\N	\N	\N	19.79	18.24	19.36
5-Hydroxytryptophan	\N	\N	14.6	14.34	\N	14.73	\N	\N	14.44	15.25	\N	15.87	17.06	17.33	17.46	\N	15.1	15.18	15.74	16.61	18.61	17.95
beta-Monopalmitin	17.26	16.81	15.86	16.63	16.82	16.64	16.76	16.65	16.23	16.39	18.19	16.21	16.75	16.7	16.81	16.77	16.72	16.43	14.04	16.85	18.88	17.19
alpha-Monopalmitin	21.8	21.85	21.55	21.97	21.8	22.11	22.08	21.72	22.06	21.87	22.08	22.05	21.91	22.22	22.38	22.24	22.25	22	21.77	22.1	22	22.07
Sucrose and similar disaccharides	13.67	\N	\N	13.37	13.28	\N	\N	11.93	12.12	12.9	13.76	13.71	12.06	\N	\N	13.57	\N	\N	13.93	\N	\N	13.02
Lactose or similar disaccharide	18.3	18.19	18.88	17.93	18.25	18.55	18.57	18.47	18.83	17.92	18.53	19.19	19.06	18.63	19.31	18.42	18.81	18.96	18.48	\N	\N	\N
beta-Monostearin	19.56	19.52	19.08	19.96	20.16	19.57	19.79	19.11	19.7	19.81	19.74	19.52	19.65	19.98	20.05	19.62	20.22	19.79	19.77	19.94	19.99	19.93
Maltose or similar disaccharide	16.42	18.39	18.61	17.42	18.27	18.91	17.58	18.64	18.58	18.29	17.61	18.49	17.8	19.28	18.37	18.55	19.43	17.29	18.5	17.29	18.41	18.21
alpha-Monostearin	24.83	24.92	24.67	25.16	25	25.24	25.21	24.79	25.2	25.04	25.05	25.1	25.08	25.28	25.4	25.35	25.39	25.23	24.93	25.14	24.97	25.08
Isomaltose or similar disaccharide	19.67	19.5	19.73	19.12	19.52	19.78	19.86	19.42	19.49	19.02	20.09	19.96	19.86	19.85	20.07	19.72	20.11	19.71	19.73	19.24	20.21	20.34

metabolite_name	CAS	Retention time	Reverse	SimPeak
Glyoxylic acid	563-96-2	5.916	73.5	7
C10 hydrocarbon	124-18-5	6.185	81.2	8
epsilon-Caprolactam	105-60-2	6.2574	82.5	9
2-Hydroxypyridine	142-08-5	6.4525	85.2	13
Pyruvic acid	127-17-3	6.5922	99	14
Lactic acid	79-33-4	6.7791	99.8	16
Glycolic acid	79-14-1	7.0133	88.1	20
Alanine	56-41-7	7.4056	99	23
C11 hydrocarbon	1120-21-4	7.4866	75.1	24
2-Hydroxy-2-methylbutyric acid	3739-30-8	7.8051	68.9	28
2-Ketovaline	759-05-7	7.8521	94.9	29
2-Hydroxybutyric acid	565-70-8	7.9649	74	32
Sulfuric acid	7664-93-9	8.3068	86.9	35
Dodecamethylpentasiloxane		8.3661	0	36
Malonic acid	141-82-2	8.9088	84.9	46
2-Ketoleucine	816-66-0	9.0128	99.3	49
Valine	72-18-4	9.0754	99.2	50
C12 hydrocarbon	112-40-3	9.2413	74.3	53
Benzoic acid	65-85-0	9.5983	98.4	60
Ethanolamine	141-43-5	9.8107	90.5	64
Phosphoric acid	7664-38-2	9.8485	91.8	65
1,3-Dihydroxyacetone	96-26-4	9.8665	65.6	66
Leucine	61-90-5	9.8713	97.9	67
Glycerol	56-81-5	9.8815	93.4	69
Ethylmalonic acid	601-75-2	9.8799	69.9	70
C13 hydrocarbon	629-50-5	10.0037	77.7	72
Isoleucine	443-79-8	10.1788	100	74
Proline	147-85-3	10.2512	96	75
Glycine	56-40-6	10.3698	99	77
Succinic acid	110-15-6	10.4499	75.6	79
Glyceric acid	473-81-4	10.663	71.7	83
MSTFA artifact	24589-78-4	10.7331	86.4	84
Fumaric acid	17013-01-3	10.961	86.3	87
Serine	56-45-1	11.0755	99	88
Threonine	72-19-5	11.4268	99	92
Hydroquinone	123-31-9	11.8527	51	95
C14 Hydrocarbon	629-59-4	11.9049	73.3	96
beta-Alanine	107-95-9	12.0056	75.6	97
Threose/erythrose	95-43-2	12.2856	73.5	98
Aminomalonic acid	1068-84-4	12.5131	65.3	101
Aspartic acid	16504-56-6	12.5295	71.6	102
Malic acid	617-48-1	12.7361	87.3	105
Nicotinamide	98-92-0	12.7709	92.5	106
C15 hydrocarbon	629-62-9	12.8566	82.1	107
Hydroxyprolines	4298-08-2	12.9591	75.8	110
Threitol/erythritol	149-32-6	12.9845	81.5	111
Methionine	63-68-3	13.1669	86.8	112
Glutamic acid	56-86-0	13.199	99.7	113
Erythronic acid/threonic acid	13752-84-6	13.4125	75.4	115
Cysteine	52-90-4	13.5897	93.1	119
alpha Ketoglutaric acid	328-50-7	13.8052	82.2	121
2-Isopropylmalic acid	16048-89-8	14.1449	77	125
Phenylalanine	63-91-2	14.4664	97	128
Succinylacetone	51568-18-4	14.6441	78.8	131
Asparagine	70-47-3	14.9279	93.3	136
Cysteinesulfinic acid	1115-65-7	15.0536	75.6	140
Pentitols	488-82-4	15.5475	81.4	149
Putrescine	110-60-1	15.7483	81	151
Glutamine	56-85-9	16.1276	98	154
Gentisic acid	490-79-9	16.2475	75	157
Unoximated aldohexose	138-59-0	16.4398	55.7	159
Hypoxanthine	68-94-0	16.4736	85.3	160
Citric acid/isocitric acid	5949-29-1	16.5612	98.2	162
Ornithine	70-26-8	16.5768	92.1	163
Arginine/Citrulline	74-79-3	16.6427	96.1	164
deuterated Myristic Acid (RTL std)	60658-41-5	16.7219	99	165
Myristic acid or Pentadecanol	629-76-5	16.9412	94	169
Methionine sulfoxide	3226-65-1	17.001	81.4	171
Fructose or similar ketohexose	87-81-0	17.1235	98.8	173
Gluconic acid or similar sugar acid	1198-69-2	17.2245	83.9	176
Pyridoxine	65-23-6	17.39	93	183
Glucose and other aldohexoses 2	2595-98-4	17.5606	98.7	184
Glucose and other aldohexoses 1	50-99-7	17.5983	99.3	187
Dehydroascorbic acid�	490-83-5	17.5577	73.3	188
Hexitols	87-78-5	17.5814	90.7	189
Histidine	5934-29-2	17.6883	81.1	191
Lysine	56-87-1	17.7219	99	192
Tyrosine	60-18-4	17.8678	99	195
Sedoheptulose or similar sugar	469-90-9	18.0049	75.7	200
Glucose and other aldohexoses 3	50-99-7	18.1978	97.4	206
Pantothenic acid	137-08-6	18.3531	94.6	208
Palmitic acid	57-10-3	18.908	99.9	217
Myoinositol	87-89-8	19.3215	97	221
Guanine	73-40-5	19.6127	85	225
C21 Hydrocarbon	629-94-7	19.6866	66.9	227
Methyl stearate	112-61-8	19.7165	87.8	228
Tetracosamethylundecasiloxane	107-53-9	19.7579	62.7	229
Heptadecanoic acid/Octadecanol	506-12-7	19.8307	81.3	230
C22 hydrocarbon	629-97-0	20.0663	66.5	232
Tryptamine/Norepinephrine	61-54-1	20.235	73	233
Tryptophan	73-22-3	20.4606	100	236
Stearic acid	57-11-4	20.7175	99.1	240
Hexacosemethyldodecasiloxane	2471-08-1	21.0244	64.8	246
Cystine	56-89-3	21.1313	99.4	247
Hexose-6-phosphate	3672-15-9	21.3133	78.7	248
5-Hydroxytryptophan	4350-09-8	22.1245	69.7	255
beta-Monopalmitin	23470-00-0	23.2523	96.1	264
alpha-Monopalmitin	542-44-9	23.5166	99.8	266
Sucrose and similar disaccharides	57-50-1	23.8844	75.2	268
Lactose or similar disaccharide	63-42-3	24.6518	81.6	273
beta-Monostearin	31566-31-1	24.6937	96.6	275
Maltose or similar disaccharide	69-79-4	24.8427	89.5	278
alpha-Monostearin	123-94-4	24.9608	100	279
Isomaltose or similar disaccharide	499-40-1	25.6047	98.2	282