metabolite_name H1 H2 H3 H4 H5 H31 H32 H33 H34 H35 H16 H17 H18 H19 H20 H36 H37 H38 H39 H40 H26 H27 H28 H29 H30 H46 H47 H48 H49 H50 1-Eicosanol/Nonadecanoic acid 16.49 16.18 15.44 15.87 16.15 15.81 15.4 14.88 15.74 16.42 16.55 14.33 15.58 13.16 15.8 15.96 15.5 16.35 1,5-Anhydroglucitol 18.26 18.57 18.67 18.89 18.33 18.14 19.49 18.62 18.39 18.02 18.18 17.74 18.47 18.72 17.69 19.02 18.93 18.82 18.44 16.67 18.12 18.39 18.87 17.56 18.35 18.11 19.25 19.11 19.27 18.72 2-Aminoadipic acid 21.69 22.01 22.3 21.43 21.42 21.64 21.9 22.03 20.8 20.48 21.86 21.93 22.15 21.8 21.31 21.83 21.69 21.73 22.01 18.76 22.12 22.11 22.27 21.38 21.2 21.67 22.05 21.87 22.13 21.67 2-Hydroxyglutaric acid 13.22 14.22 12.45 12.51 12.58 11.8 14.32 13.37 14.26 13.58 14 14.12 12.33 12.77 12.68 12.53 13.17 12.77 2-Hydroxypyridine 18.08 18.72 18.67 18.24 17.73 18.13 18.23 19.1 18.03 18.67 18.04 17.98 19 18.66 17.86 18.36 18.14 20.2 18.36 17.33 18.56 18.54 18.64 18.93 17.95 18.62 18.79 18.97 18.66 17.96 3-Aminoisobutyric acid/beta-Alanine 15.39 14.57 13.44 15.34 15.53 14.65 3-Indolelactic acid/Tryptophan 14.48 15.34 13.6 13.58 14.27 14.81 13.1 13.72 13.57 13.9 12.57 13.89 13.93 13.91 14.67 13.37 14.36 3-Phosphoglyceric acid 15.63 15.69 16.25 13.72 13.12 14.98 16.4 15.6 13.08 13.75 13.55 15.8 14.55 14.84 12.87 15.34 14.27 15.35 16.43 13.72 16.8 14.4 15.34 15.1 16.49 16.15 16.07 15.73 4-Hydroxypyridine 16.12 15.56 16.01 15.97 17.13 16.41 16.26 15.84 16.92 16.31 5-alpha-Coprostanol or similar oxysterol 16.97 16.46 16.9 16.79 17.43 16.36 17 17.04 16.96 5'-Deoxy-5'-(methylthio) adenosine 14.55 13.16 14.45 13.42 13.55 13.98 15.11 15.65 14.02 14.37 13.1 14.26 14.08 14.62 14.41 12 15.06 13.84 14.2 13.75 12.76 14.46 14.9 14.84 6-Hydroxynicotinic acid 17.93 15.71 17.3 17.63 17.77 17.98 18.68 17.72 18.95 18.13 15.22 17.03 14.73 15.93 14.4 17.13 17.07 18.67 18.9 16.76 17.46 16.7 16.24 18.03 17.42 17.8 18.95 17.17 19.64 6-Methyluracil 14.79 13.38 13.82 13.9 14.64 13.66 15.26 13.71 12.95 12.51 13.92 13.46 13.83 13.23 13.89 15.56 13.3 13.23 15.12 13.79 14.42 Adenine 18.59 18.98 19.38 18.56 18.48 18.71 19.21 18.94 17.38 17.95 18.93 18.84 18.93 18.84 18.17 18.8 18.96 18.82 19.24 15.59 18.98 18.88 19.1 18.25 18.23 18.59 19.13 18.83 18.92 18.69 Adenosine-5-monophosphate 24.3 23.8 24.58 23.17 24.27 23.97 23.72 23.34 22.71 22.38 23.58 23.8 24.09 23.29 22.72 23.44 23.62 24.17 24.41 20 23.93 23.99 23.52 22.54 23.35 23.89 24.5 24.03 24.32 24.08 Adenosine/Inosine 20.85 19.99 21.33 17.62 20.07 19.08 17.86 18.8 20.21 16.97 21.84 18.11 20.45 19.38 19.56 18.11 18 18.88 20.88 16.41 21.42 20.16 17.75 20.66 18.66 21.1 18.48 18.5 18.83 19.88 Alanine 21.37 21.62 22.14 21.48 21.32 21.67 22 21.64 21.07 20.1 22.06 21.43 21.27 21.76 21.5 21.69 21.85 21.06 22.05 19.11 21.76 21.94 21.63 20.93 20.9 21.31 22.09 21.37 21.48 21.54 alpha-Monopalmitin 23.55 23.7 24.14 23.27 23.44 23.45 23.91 24.5 23.83 23.44 23.62 23.62 24.22 23.74 23.1 23.53 23.67 24.39 24.43 22.56 23.85 23.82 24.11 23.3 23.08 23.53 23.97 24.41 24.5 24.22 alpha-Monostearin 26.22 26.62 26.72 26.02 26.2 26.21 26.54 26.02 26.56 26.26 26.44 26.48 26.86 26.59 25.98 26.42 26.41 26.78 26.89 25.47 26.5 26.64 26.93 26.28 25.91 26.28 26.67 26.95 26.24 26.72 alpha-Tocopherol 16.15 15.63 16.26 15.69 15.9 16.32 16.47 14.58 12.74 12 16.15 16.12 13.9 15.97 12.98 16.17 16 13.93 16.24 16.19 16.14 16.17 15.53 16.53 15.69 14.46 15.82 15.17 Aminomalonic acid 14.91 16.67 17.27 17.97 17.99 17.68 16.6 17.08 17.86 18.52 18.21 17.92 17.76 17.29 17.54 Arachidic acid/ 1-Heneicosanol 18.01 17.71 18.19 18.01 16.63 17.38 18.06 17.58 16.38 15.45 18 17.2 18.36 17.59 17.15 17.62 17.65 16.87 18.52 17.91 17.83 17.77 17.46 16.59 18.23 17.75 18.2 17.87 18.52 Arachidonic acid (also Eicosapentaenoic acid) 19.84 18.28 19.18 19.18 19.19 19.16 19.03 18.66 20.1 19.06 19.09 18.59 17.98 17.6 16.84 18.35 18.82 19.23 19.63 17.39 19.27 18.23 18.16 15.7 19.18 19.26 18.72 19.58 18.71 20.2 Arginine 17.55 16.68 16.72 16.24 Asparagine 16.74 16.44 16.14 17.55 17.74 19.71 19.18 17.62 17.7 19.31 16.76 20.32 16.52 19.34 16.56 Aspartic acid 20.88 22.1 22.54 20.53 21.35 21.69 22.37 22.22 22.27 20.62 21.83 22.17 21.65 22.65 20.72 22 22.35 21.02 22.24 18.02 21.11 21.59 21.94 20.67 20.68 21.14 22.52 21.3 22.41 21.97 Benzoic acid 19.61 20.52 20.12 19.73 19.46 19.59 19.66 19.89 19.02 18.33 19.79 19.87 19.88 20.25 19.89 19.97 19.56 19.5 19.65 16.65 20.21 20.12 20.15 20.23 19.45 19.61 19.6 19.57 19.8 19.16 beta-Hydroxybutyric acid 19.58 20.23 20.49 19.26 19.6 19.92 18.93 19.63 19.27 18.03 19.85 19.78 20.27 20.54 17.34 20.08 19.52 20.39 19.27 17.6 19.26 20.04 20.82 20.41 19 19.94 19.91 19.63 20.37 19.14 beta-Monopalmitin 17.95 16.51 17.64 17.3 17.48 17.73 17.88 18.03 18.06 17.64 17.94 17.21 17.74 17.07 16.27 16.93 17.37 18.54 18.17 15.59 17.41 17.22 17.26 16.87 17.09 17.59 17.61 18.52 17.9 18.35 beta-Monostearin 20.81 20.66 21.25 20.47 20.64 20.53 21.13 21.52 21.06 20.64 20.82 20.84 21.18 20.9 20.16 20.75 20.85 21.37 21.44 19.23 20.94 20.97 21.11 20.42 20.05 20.63 21 21.56 21.54 21.26 beta-Sitosterol 17.11 18 17.95 15.35 16.3 17.75 18.21 16.21 15.24 17.07 18.75 18.47 16.92 15.26 14.15 17.51 17.58 16.22 13.57 17.98 18.81 18.41 14.17 16.51 17.04 17.89 17.34 18.3 C10 hydrocarbon 17.51 17.83 17.88 17.62 17.47 17.64 17.76 17.56 17.72 17.55 17.66 18.31 17.62 17.65 17.56 18.33 17.6 18.44 16.86 17.54 17.56 18.2 17.65 17.39 17.53 18.31 17.81 18.01 17.68 C11 hydrocarbon 15.83 16.76 15.68 15.84 17.52 17.6 15.58 17.44 15.03 15.83 15.98 15.87 15.94 18.29 15.52 16.09 15.65 17.37 15.66 14.46 16.61 16.32 15.86 16.54 17.1 16.08 15.28 17.04 15.48 17.27 C12 hydrocarbon 16.25 16.38 16.8 16.33 16.21 16.31 16.28 16.6 15.94 15.22 17.33 16.62 16.87 16.65 16.42 17.13 16.33 16.2 16.35 13.25 16.58 16.68 16.89 16.53 16.06 17.31 16.35 15.99 16.77 15.97 C13 hydrocarbon 18.36 18.87 18.86 18.11 18.31 18.27 18.33 18.26 17.33 17.12 18.57 18.64 18.96 18.86 18.5 18.67 18.33 18.31 18.46 15.59 18.83 18.8 18.93 18.72 17.9 18.52 18.36 18.18 18.53 18.17 C14 Hydrocarbon 16.8 15.74 17.65 16.69 16.67 17.22 16.52 17.57 15.76 17.13 16.27 17.67 17.37 17.24 17.95 16.66 17.37 16.87 16.99 17.61 17.4 17.4 16.42 17.55 17.26 17.12 17.97 16.4 C15 hydrocarbon 18.32 18.08 18.82 17.87 18.09 18.04 17.96 18.13 17.19 16.79 18.69 18.27 18.76 18.7 18.52 18.7 18.12 18.06 18.26 15.33 18.84 18.55 18.61 18.33 17.84 18.35 18.36 18.05 18.1 17.61 C16 Hydrocarbon 14.63 13.86 13.87 14.19 14.08 13.23 14.28 13.77 14.51 13.98 13.72 13.98 14.38 14.25 14.23 13.86 13.54 13.89 13.94 C17 hydrocarbon 16.77 17.96 16.97 17.13 17.32 17.48 17.27 17.04 16.63 16.07 16.92 16.77 16.83 17.23 17.53 16.76 16.7 17.16 16.81 14.65 16.63 16.85 18.12 16.75 17.03 16.78 16.57 17.05 16.47 17.02 C19 hydrocarbon 16.01 15.79 15.66 14.11 13.86 13.77 16.81 15.74 15.28 16.04 C20 Hydrocarbon 15.67 15.37 13.68 15.95 15.73 15.33 15.85 15.41 15.03 14.65 C21 Hydrocarbon 17.11 17.24 17.54 16.39 17.07 17.02 16.78 16.55 15.62 15.11 17.57 17.14 17.16 17.14 16.73 16.14 16.55 16.87 17.14 17.25 17.03 17.31 16.65 16.51 17.06 16.77 16.94 17.07 16.06 C22 hydrocarbon 16.89 15.36 14.89 17.12 16.69 16.52 15.59 17.23 16.04 16.02 C23 Hydrocarbon 15.48 15.23 14.3 14.85 15.35 15.11 16.08 13.81 13.73 15.73 C24 Hydrocarbon 15.68 15.61 15.97 15.99 15.67 15.38 15.87 15.67 15.8 C25 hydrocarbon 14.73 16.31 15.16 16.34 16.11 15.81 16.07 15.77 16.37 15.76 16.13 15.6 15.59 16.29 15.85 15.68 14.98 Campesterol 20.34 20.14 21.07 19.68 19.76 20.11 20.55 20.32 19.69 18.93 19.78 20.86 20.34 19.95 18.86 20.32 20.43 20.23 19.89 18.31 20.46 20.99 21.08 18.9 19.64 20.07 20.49 20.24 20.57 20.22 Chenodeoxycholic acid 17.09 16.64 18.72 17.69 16.24 20.01 Cholesterol 25.3 25.37 26.08 25.13 25 25.29 25.69 25.62 25.02 24.54 25.18 25.47 25.42 25.36 24 25.45 25.5 25.46 25.93 23.74 25.5 25.64 25.95 23.69 24.86 25.49 24.93 25.74 25.75 25.58 Citric acid/isocitric acid 21.76 21.58 21.95 22.36 21.73 22.38 22.22 21.97 20.66 21.07 21.27 21.95 20.35 22.23 20.32 22.59 22.12 21.89 22.3 19.35 19.45 22.54 22.75 20.9 22.14 22.04 22.68 22.23 22.77 21.36 Creatinine 22.26 23.08 23.42 22.21 21.86 22.11 23.1 22.94 19.75 21.54 22.9 22.79 23.35 23.32 22.27 22.7 23.15 22.14 23.36 17.82 22.96 22.94 23.27 22.5 22.01 21.94 23.48 22.73 23.02 23.07 Decanoic acid 14.58 13.33 13.99 12.9 13.34 14.43 14.56 Dehydroalanine (possibly from cysteine) 17.91 17.66 18.08 17.48 17.78 17.78 17.78 17.27 17.64 15.25 17.98 18.13 16.64 17.53 15.53 17.85 17.11 17.28 17.84 14.37 18.13 17.8 17.54 14.41 16.94 17.87 17.77 17.62 17.23 16.83 Dehydroascorbic acid (possibly alpha-ketoglutarate) 20.23 20.27 20.93 19.9 19.95 20.28 20.39 20.48 19.11 19.46 20.42 20.44 20.64 20.24 19.78 20.53 20.33 20.21 20.88 17.29 20.31 20.54 20.72 19.44 19.79 20.34 20.78 20.49 20.66 20.51 deuterated Myristic Acid (RTL std) 22.92 23.23 23.63 22.64 22.59 22.75 23.26 23.36 22.4 21.99 23.04 23.05 23.5 23.08 22.34 22.9 23.03 22.94 23.21 20.64 23.27 23.23 23.71 22.52 22.44 22.94 23.31 23.12 23.46 22.87 Diethanolamine 15.1 12.54 14.34 16.83 13.18 14.69 14.7 13.68 13.26 Dihydroxyacetone phosphate 16.7 15.89 16.11 16.46 17.46 16.78 17.17 17.2 Disaccharide 16.34 15.93 16.93 16.56 15.83 16.61 15.92 16.43 16.4 16.84 16.88 15.92 16.79 14.91 16.86 15.82 16.05 15.74 14.22 16.73 16.81 15.99 15.24 15.84 16.15 16.12 15.93 16.23 15.86 Docosahexaenoic acid 22.11 20.56 21.16 21.61 21.69 21.56 21.69 21.35 22.27 21.18 20.9 21.11 20.16 20.08 19.25 21.17 21.2 21.44 22.12 19.77 21.16 20.86 20.33 18.12 21.73 21.5 21.37 21.94 21.12 22.83 Docosanoic acid 12.51 11.69 11.94 12.58 12.1 11.87 13.07 12.13 13.37 14.8 12.19 12.06 12.02 13.42 Ethanolamine 16.59 15.97 15.93 16.49 16.25 16.39 16.18 17 18.39 17.79 16.1 15.84 15.48 15.4 15.95 16.05 16.24 17.34 16.6 16.23 16.17 15.08 15.88 15.23 16.44 15.66 16.18 17.05 16.33 16.91 Fructose or similar ketohexose 16.27 14.24 15.96 15.62 14.78 15.06 16.64 16.07 14.49 13.23 13.82 14.18 13.5 13.54 15.64 15.01 14.46 15.78 15.03 13.98 13.53 15.28 13.91 15.79 15.02 15.08 16.73 Fumaric acid 20.9 21.28 20.97 20.17 20.31 21.06 20.7 19.4 17.96 16.63 21.04 20.35 19.03 20.41 18.17 21.03 20.72 17.23 19.54 15.99 21.25 20.47 20.86 18.84 19.89 20.7 20.73 18.57 20.2 19.41 gamma-Tocopherol 13.78 11.62 13.85 12.75 12.72 12.76 11.73 Glucose and other aldohexoses 24.55 25.03 23.92 24.49 22.2 24.51 25.64 24.87 23.69 23.9 24.05 23.81 24.09 23.79 22.41 24.99 25.29 24.44 24.2 21.83 25.06 22.62 25.51 22.17 23.85 24.48 25.23 24.52 25.49 25.18 Glucose-6-phosphate or similar 18.79 18.75 17.24 19.51 17.41 18.31 20.26 19.68 19.74 18.48 16.48 17.82 15.23 18.15 17.77 18.39 18.96 19.41 20.23 18.56 18.4 17.11 17.07 14.53 19.21 17.89 19.72 19.65 18.79 19.22 Glutamic acid 23.39 24.83 24.38 23.51 23.42 24.38 24.86 24.94 23.6 22.93 24.55 24.01 24.21 24.96 23.7 24.96 24.83 23.17 25.11 20.31 24.97 23.39 24.62 23.27 23.96 24.13 25.18 23.54 24.99 24.05 Glutamine 19 23.75 23.03 18.78 19.74 20.99 20.59 22.16 17.55 16.12 22.33 22.35 23.24 23.54 23.29 22.69 20.92 18.47 21.43 16.31 23.63 23.62 23.87 22.18 18.57 21.48 20.95 19.29 23.39 18.8 Gly-Pro 13.11 13.86 13.68 Glycerol 22.87 23.39 23.45 24.73 23.16 21.05 23.25 24.87 25.24 22.82 22.55 23.94 18.34 22.44 24.6 25.24 24.12 Glycerol 1-phosphate 22.49 22.14 22.52 21.72 22.31 22.25 22.39 22.07 22.23 21.2 22.61 21.65 21.82 21.75 21.98 21.9 21.53 21.78 22.63 19.62 22.8 22.13 21.16 21.65 21.79 22.22 21.96 22.15 22.08 22.5 Glycine 19.26 21.53 20.8 18.95 19.49 19.88 20.45 20.33 20.81 18.21 20.21 20.2 20.05 21.31 20.64 20.69 19.62 19.3 20.66 17.55 20.63 20.36 21.06 20.43 19.41 19.99 20.18 20.04 20.84 19.59 Glycolic acid 17.11 17.3 14.61 16.66 15.8 15.75 16.8 17.21 16.95 15.92 Glyoxylic acid 15.96 16.73 14.13 15.19 15.91 16.73 14.61 15.93 14.21 15.96 15.9 Heptadecanoic acid/Octadecanol 18.67 17.95 18.49 18 18.12 17.88 18.77 18.3 18.03 17.45 18.18 18 18.66 17.95 17.75 18.03 18.47 18.37 18.97 16.17 18.23 18.2 18.55 17.69 17.35 18.63 18.36 18.68 18.46 18.8 Hexanoic acid (and/or Glycolic acid) 17.11 17.3 16.66 17.23 15.06 16.2 16.17 17.41 16.27 16.71 17.21 16.88 16.95 15.71 17.01 Hexitols 15.22 14.99 17.1 15.11 15.36 14.06 16.66 15.6 15.95 14.38 15.74 15.12 15.42 14.38 15.25 15.09 15.56 14.12 14.73 15.87 15.69 14.96 14.32 14.31 14.21 15.88 15.66 15.28 18.76 Histidine 18.71 19.07 19.35 19.41 18.76 19.28 19.46 18.75 Homoserine 16.62 16.49 16.95 16.17 16.22 16.27 16.8 16.78 15.65 15.46 16.55 16.43 16.97 16.77 16.38 16.52 16.59 16.82 16.69 13.88 16.61 16.59 16.98 16.83 15.88 16.56 16.61 16.96 17.02 16.93 Hydroxyprolines 15.45 15.71 15.78 16.11 Hypotaurine 20.18 20.82 20.24 19.93 20.06 20.3 20.55 19.8 18.27 18.58 20.55 20.28 18.74 20.12 19.59 20.29 19.45 18.75 19.96 16.38 20.21 20.08 19.89 18.65 19.95 20.3 19.87 19.44 19.55 19.81 Hypoxanthine 15.47 14.8 16 13.38 14.89 14.46 13.18 12.68 14.62 15.99 13.46 15.79 12.7 14.22 12.71 12.5 15.03 14.67 15.83 14.29 13.28 14.73 13.77 14.61 13.8 14.91 13.4 14.7 Inosine 5'-monophosphate 16.92 18.88 17.82 18.64 17.12 16.8 15.97 15.86 17.9 16.24 18.35 19.29 16.38 14.59 16.44 16.36 17.35 14.12 15.79 14.9 Inosine/Adenosine 18.49 17.22 19.16 15.14 18.61 17.69 15.77 13.75 18.43 19.18 15.41 18.23 15.4 17.32 14.52 14.94 14.83 18.02 14.91 17.94 17.39 15.92 17.75 17 17.59 16.21 16.42 16.68 17.27 Isoleucine/Leucine 16.76 17.19 14.72 14.66 16.03 15.63 16.55 14.55 16.65 16.29 17.15 15.9 16.79 15.76 16.01 16.5 16.26 16.89 16.5 14.64 15.97 15.84 14.94 16.82 14.87 Ketopentose-5-phosphate 15.3 15.47 16.63 15.67 15.61 15.84 16.56 15.99 15.52 16.98 15.35 16.01 16.68 16.33 15.06 14.62 15.28 17.09 16.13 16.06 Lactic acid 25.3 25.26 26.13 24.35 24.93 24.74 24.94 24.92 24.68 23.53 25.69 24.46 25.1 25.29 25.25 24.43 24.6 24.43 25.5 22.97 25.5 25.43 24.89 24.95 24.54 24.92 24.49 24.72 25.21 25.5 Linoleic acid 20.46 19.73 21.53 20.13 20.47 20.61 20.67 20.39 20.98 20.07 21.2 21.08 19.73 20.05 17.92 21.17 20.61 20.49 21.24 18.55 20.77 20.26 20.44 17.31 20.35 21.17 20.5 20.79 20.8 21.44 Lysine 21.5 21.91 22.09 20.9 20.92 21.59 21.62 22.53 20.32 19.45 22.18 22.89 21.99 22.38 21.92 22.37 21.81 21.04 21.99 18.28 22.21 22.49 22.09 20.9 21.17 21.9 21.69 21.25 22.25 21.11 Maleic acid 14.26 18.22 17.99 17.9 19.1 17.31 18.22 12.85 16.92 15.62 18 18.11 18.92 16.17 19.12 19.18 Malic acid 22.78 23.56 23.23 22.56 22.67 22.54 22.66 22.94 21.9 21.48 22.93 23.05 22.93 23.41 21.55 23.22 22.69 22.59 22.47 20.19 23.37 22.99 22.55 22.29 22.2 22.37 22.49 22.7 22.75 22.85 Methionine 15.2 17.4 16.94 14.71 14.91 15.58 17.54 17.11 15.56 14.77 16.68 15.34 16.13 16.82 16 15.47 16.94 14.79 16.99 16.88 16.14 16.77 14.57 15.01 17.95 15.95 17.18 16.57 Methionine sulfoxide 16.17 15.2 13.23 15.7 13.64 13.61 14.86 14.05 13.71 15.11 12.32 14.21 14.96 15.47 14.98 15.41 13.03 MSTFA artifact 18.74 19.7 19.43 19.05 18.76 19.16 18.64 19.46 18.7 18.95 18.91 19.13 19.33 19.28 18.82 19.07 18.67 19.18 18.45 16.9 19.63 19.37 19.28 19.81 18.72 18.97 19.27 19.25 19.32 18.47 Myoinositol 23.21 23.74 23.76 23.02 22.88 23.46 23.5 22.93 22.65 22.24 23.22 23.76 23.36 23.53 23.24 23.87 22.91 23.44 23.74 20.59 23 23.88 23.84 22.71 23.35 23.5 23.66 23.6 23.5 22.72 Myoinositol-2-phosphate 18.75 16.4 17.72 18.51 18.58 18.38 18.72 17.26 18.82 17.55 17.06 17.31 16.11 16.69 16.07 17.17 18.05 18.51 18.77 17.13 17.26 17.74 17.25 15.47 18.28 18.04 18.17 18.56 17.59 18.49 Myristic acid or Pentadecanol 19.42 19.08 19.86 18.74 18.88 18.76 19.47 19.06 18.37 17.87 19.43 18.98 19.89 19.21 18.68 18.94 19.39 19.2 19.52 16.84 19.36 19.13 19.46 19.25 18.12 19.44 19.1 19.31 19.44 19.33 N-Acetylneuraminic acid 15.19 14.35 15.58 15.51 13.13 15.18 14.46 15.06 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 12.62 12.92 12.85 12.33 12.04 12.24 13.03 12.69 11.84 11.8 12.76 11.93 12.73 13.69 12.45 11.56 13.66 12.69 Nicotinamide 17.52 17.65 18.02 16.93 17.19 17.53 17.11 17.26 16.57 16.25 18.09 17.73 18.37 16.85 16.8 17.35 16.77 16.8 17.63 14.29 18.91 17.93 16.97 16.77 16.8 17.46 18.12 17.11 17.35 17.42 Nicotinic acid 16.78 14.47 16.08 16.48 16.29 Nonanoic acid 13.95 12.98 12.94 13.93 O-Methylphosphate 17.16 15.78 16.66 18.01 16.83 17.32 18.39 18.78 17.76 17.78 16.39 16.87 15.38 16.94 15.52 18.41 17.08 18.22 17.71 16.38 16.71 16.6 17.73 16.37 17.59 16.93 16.96 17.99 17.8 18.21 O-Phosphocolamine 21.2 21.28 20.8 21.11 21.09 21.54 20.87 20.8 21.08 20.04 20.35 20.92 19.8 20.77 20.06 21.15 20.15 21.24 20.13 18.85 20.96 20.94 20.41 19.72 21.1 21.5 20.37 21.08 20.11 20.61 Oleic acid 19 18.48 20.24 18.64 18.8 19.15 18.74 19.23 18.09 19.2 19.14 18.12 18.69 16.77 16.92 18.59 19.15 19.38 19.83 17.88 19.46 17.78 18.92 17.25 18.54 19.27 18.71 17.66 19.33 19.9 p-Hydroxyphenyllactic acid 13.52 13.54 12.99 13.12 13.41 12.55 14.13 Palmitic acid 23.67 23.78 24.27 23.21 23.89 23.64 23.72 23.97 23.84 23.28 23.93 23.86 24.27 23.95 23.59 23.87 23.56 24.25 23.99 21.85 24.04 23.9 24.21 23.75 23.35 23.58 24.06 24.43 24.04 23.86 Palmitoleic acid 14.29 14.57 15 12.89 15.81 15.88 12.33 15.48 15.41 Pantothenic acid 19.75 19.62 20.02 19.33 19.23 19.58 20.12 20.03 18.73 19.24 19.6 18.55 19.32 19.26 18.4 20.1 20.01 20.05 19.71 17.5 19.54 19.41 19.73 18.46 19 19.85 20.27 20.05 19.78 20.21 Pentadecanoic acid/Hexadecanol 17.74 18.3 17.66 17.77 16.42 17.8 17.99 16.71 16.91 17.44 17.18 17.71 17.63 15.83 18.01 18.52 17.85 15.04 18 17.16 18.86 16.39 16.76 17.68 18.22 17.9 18.42 18.18 Pentitols 16.12 14.84 17.17 16.7 16.94 17.61 18.2 17.48 17.81 16.58 18.74 16.17 17.6 16.89 17.07 17.69 16.67 18.38 18.76 17.88 17.02 16.84 17.3 17.29 17.29 16.39 17.77 17.84 18.11 Phenol 20.36 20.54 19.99 18.38 17.28 17.08 17.55 17.89 16.49 16.73 21.72 20.52 19.49 18.73 17.97 17.87 17.57 17.09 17.9 15.07 22.49 19.85 19.68 19.2 17.04 17.43 17.7 17.69 17.52 17.58 Phenylalanine 15.21 18.42 18.45 16.39 16.11 17.09 18.25 18.67 17.75 16.76 18.17 17.92 17.86 18.57 17.28 18.06 18.21 16.06 18.4 13.33 18.37 17.51 18.19 16.61 16.7 16.8 18.74 16.52 18.25 17.73 Phosphoenolpyruvic acid 12.85 12.21 12.83 12.8 14.9 14.25 12.7 12.67 12.5 12.11 12.73 13.22 13.51 12.16 13.47 13.52 14.17 Phosphoric acid 26.66 26.93 27.01 26.14 26.66 26.6 26.45 26.36 25.91 25.45 26.84 26.68 26.69 26.68 26.3 26.57 26.23 26.42 26.68 24.07 26.87 26.95 26.67 26.47 26.2 26.75 26.8 26.52 26.76 26.52 possibly Erythritol/Theitol 15.71 15.87 15.63 15.48 15.88 15.46 14.03 16.16 16.54 16.31 16.03 16.14 15.44 15.76 16.63 16.44 16.33 15.17 16.11 15.88 15.06 15.26 Prunetin or similar isoflavone 12.98 13.23 14.1 12.52 13.16 12.99 13.7 14.3 13.97 13.12 13.01 13.18 13.52 13.27 11.95 13.33 12.99 14.97 14.51 11.1 14.06 13.16 13.9 12.37 12.43 13.01 13.56 15.3 14.21 13.73 Pseudouridine 15.38 15.02 15.93 14.64 15.06 15.52 15.03 14.88 15.25 15.43 14.35 15.36 13.73 13.88 14.59 15.06 15.15 14.77 15.03 15.31 15.97 14.77 15.54 14.98 15.2 15.02 Putrescine 16.48 15.47 15.76 14.71 15.19 16.15 14.64 15.58 Pyrophosphate 19.73 18.38 20.87 21.15 19.27 20.4 22.44 22.13 18.36 19.47 19.83 20.89 18.95 21.73 18.99 22.46 21.59 21.36 21.83 16.26 18.14 21 22.13 17.62 20.59 21.01 21.18 20.83 22.68 20.46 Pyrrole -2-carboxylic acid 13.2 13.09 12.77 14.37 13.69 12.78 12.64 13.17 12.62 14.94 13.78 13.28 13.65 14.07 13.8 13.26 13.21 14.08 14.08 14.03 Pyruvic acid 15.98 16.69 16.18 16.07 16.24 16.33 15.54 15.8 15.92 14.42 15.73 16.49 16.04 15.43 15.54 16.2 15.83 16.1 16.14 15.4 15.59 15.6 15.73 16.02 15.92 15.68 15.83 16.24 16.07 Serine 19.41 21.67 21.27 18.74 19.71 20.41 21.05 21.33 17.11 18.17 21.44 20.67 20.98 21.92 20.98 21.43 20.9 19.07 21.51 15.65 21.23 20.92 21.44 20.72 18.79 20.34 21.23 20.29 22.02 20.37 Siloxanes_R1 15.49 16.87 17.02 15.04 15.01 18.01 13.96 17.7 17.04 15.16 16.7 16.89 16.95 16.86 16.72 16.76 16.31 14.66 15.82 13.66 16.69 16.7 16.85 16.79 15 16.87 14.07 14.5 17.14 16.07 Siloxanes_R2 17.8 17.67 17.1 16.26 16.77 17.06 17.82 16.86 17.04 16.07 16.43 16.92 15.11 16.63 16.05 16.24 16.1 15.91 17.06 15.02 17.16 17.14 17.26 17.94 16.39 17.36 16.95 16.47 16.36 16.75 Siloxanes_R3 17.52 16.72 17.02 16.17 15.79 16.36 17.62 17.38 16.52 16.35 16.66 16.29 18.47 16.47 17 16.6 17.82 16.62 17.32 15.78 16.38 16.71 16.85 16.57 16.76 16.58 17.73 16.75 16.93 17.45 Siloxanes_R4 13.25 13.49 12.93 13.44 16.18 12.88 12.5 13.19 14.43 11.58 12.24 12.23 13.86 13.28 12.83 13.13 13.48 Siloxanes_R5 17.13 18.48 17.9 16.42 16.94 16.73 17.56 18.02 16.74 15.8 17.59 17.41 17.41 16.91 17.15 16.8 16.53 15.41 17.68 15.39 17.24 18.09 17.83 18.08 15.46 17.72 17.78 17.07 17.17 16.32 Siloxanes_R6 15.72 15.54 16.01 14.54 15.16 15.11 15.58 15.71 14.79 13.72 15.26 14.37 14.24 16.21 15 13.18 13.95 12.61 14.5 13.37 14.58 16.01 15.96 16.81 13.6 16.64 15.51 15.05 15.13 13.78 Siloxanes_R7 14.95 15.04 15.32 13.99 14.82 14.44 14.77 14.58 13.95 13.24 14.18 13.57 13.1 13.74 13.52 12.92 12.97 13.87 12.18 13.26 14.69 15.11 15.39 13.29 15.62 15.04 15.13 14.21 Siloxanes_R8 14.21 13.76 14.02 14.23 Spermidine 17.13 18.86 18.72 17 17.64 16.52 17.19 18.37 16.45 17.27 18.8 18.9 18.84 18.97 17.68 17.93 17.5 17.19 18.46 15 18.8 18.88 18.6 17.93 17.96 17.91 17.7 17.92 18.68 17.49 Spermine 15.32 15.07 16.67 17.59 16.8 16.28 15.93 14.97 14.47 13.99 16.72 Squalene 19.95 19.51 19.71 19.62 19.27 19.63 19.87 19.64 18.8 17.98 19.74 18.97 18.85 19.37 18.18 19.8 19.75 19.64 20.41 16.89 19.74 19.36 19.5 17.92 19.01 19.86 20.03 19.86 20.04 19.89 Stearamide 17.97 13.3 16.68 17.24 18.34 16.49 16.75 17.2 18.93 19.11 16.37 16.76 16.06 16.33 16.11 16.82 19.16 17.48 13.99 16.17 15.69 15.55 16.84 16.29 17.02 17.12 16.4 18.05 Stearic acid 24.91 24.5 24.91 24.39 24.71 24.6 24.98 24.73 24.58 24.02 24.83 24.64 24.98 24.65 24.32 24.62 24.73 25.1 25.2 22.99 24.76 24.64 24.92 24.47 24.12 24.79 24.79 25.22 24.75 25.03 Succinic acid 22.71 22.38 23.32 22.14 22.51 22.58 22.44 22.1 22.49 20.9 22.81 21.74 22.05 22.6 21.81 22.26 22.25 22.05 22.78 20.32 22.23 22.78 22.49 22.24 21.88 22.7 22.34 22.29 22.53 22.7 Sucrose and similar disaccharides 15.71 13.85 17.31 14.99 14.99 14.31 13.52 13.89 18.58 17.41 13.77 13.7 12.39 14.27 14.77 14.26 13.73 16.17 15.99 14.8 13.43 14.09 14.88 14.76 Taurine 26.44 25.02 25.23 26.59 26.33 26.04 26.5 25.95 24.54 24.97 26.1 25.59 24.84 25.01 24.87 25.74 26.41 25.83 26.51 24.59 25.88 24.74 24.56 24.84 26.07 25.85 26.31 26.01 24.44 26.58 Threonic acid/erythronic acid 15.73 14.42 14.26 15.41 15.88 15.92 Threonine 19.62 20.98 21.1 18.79 18.97 19.56 20.75 20.92 18.59 17.5 21.13 20.52 20.28 21.27 20.56 20.98 20.65 18.18 20.87 12.04 20.88 20.55 21.07 20.13 18.52 18.83 20.65 19.73 21.12 19.92 Tiglic acid 14.24 13.78 13.95 13.37 13.91 13.76 13.9 13.58 13.73 Tris 17.14 19.34 17.32 19.69 Tryptamine/Norepinephrine 13.35 13.12 13.52 12.86 15.48 14.67 12.2 12.41 12.61 13.92 13.91 12.71 13.12 12.28 12.86 14.09 Tyrosine 18.12 17.86 19.23 17.59 16.64 17.85 18.95 19.68 16.45 15.48 18.92 17.86 18.19 17.93 17.99 18.47 18.6 16.68 18.67 13.08 19.16 18.3 18.48 17.52 17.01 17.91 19.37 18 19.04 17.68 Unknown-possibly propylene glycol 14.3 20.16 15.53 14.25 15.11 14.38 15.25 14.4 21.47 15.79 17.76 14.52 13.97 13.3 14.63 21.09 15.16 14.99 12.32 14.2 14.57 15.19 14.83 Uracil 13.52 15.61 15.31 14.56 14.97 13.58 15.05 13.94 15.15 13.81 14.58 15.72 15.61 15.48 14.74 12.81 14.8 15.13 14.34 13.55 14.22 14.66 Urea 23.83 23.82 21.73 23.37 23.05 23.51 24.56 24.13 23.16 22.25 24.34 23.67 23.49 23 22.84 23.94 23.99 23.33 23.27 20.35 24.01 23.98 24.09 22.83 22.91 23.5 24.31 23.78 23.48 23.87 Uric acid 15.74 15.56 16.1 14.29 14.45 14.9 14.9 15.05 15.29 16.23 15.05 15.77 14.82 14.33 14.24 16.24 16.03 14.64 15.23 14.1 13.03 13.88 Uridine 16.52 16.44 16.62 15.89 16.05 16.25 15.98 16.14 16.35 16.37 16.45 16.41 16.28 16.29 16.85 16.34 14.66 16.85 Valine 17.51 18.93 19.08 17.55 16.56 18.11 18.45 19 17.06 14.92 18.79 18.51 18.34 19.01 18.12 18.79 18.21 16.92 18.49 18.63 18.16 18.8 18.49 17.34 18.14 18.48 16.24 18.94 16.87 Xanthine (and/or Cytindine-5'-monophosphate) 16.35 13.61 16.44 15.56 15.76 14.4 15.53 15.62 15.94 15.71 14.54 13.44 14.12 15.01 15.32 14.86 16.02 metabolite_name retention index quantified m/z PubChem ID KEGG ID CAS Fiehn_RetentionIndex 1,5-Anhydroglucitol 154-58-5 1514.56 1-Eicosanol/Nonadecanoic acid 629-96-9 2021.93 2-Aminoadipic acid 542-32-5 1372.69 2-Hydroxyglutaric acid 13095-48-2 1232.81 2-Hydroxypyridine 142-08-5 741.2 3-Aminoisobutyric acid/beta-Alanine 144-90-1 1087.69 3-Indolelactic acid/Tryptophan 1821-52-9 1884.27 3-Phosphoglyceric acid 820-11-1 1465.53 4-Hydroxypyridine 626-64-2 822.9 5-alpha-Coprostanol or similar oxysterol 80-97-7 2832.74 5'-Deoxy-5'-(methylthio) adenosine 2457-80-9 2462.22 6-Hydroxynicotinic acid 5006-66-6 1225.64 6-Methyluracil 626-48-2 1072.29 Adenine 73-24-5 1538.16 Adenosine/Inosine 58-61-7 2306.76 Adenosine-5-monophosphate 61-19-8 2717.71 Alanine 56-41-7 790.29 alpha-Monopalmitin 542-44-9 2260.94 alpha-Monostearin 123-94-4 2451.09 alpha-Tocopherol 10191-41-0 2800.22 Aminomalonic acid 1068-84-4 1127.84 Arachidic acid/ 1-Heneicosanol 506-30-9 2120.76 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2050.05 Arginine 74-79-3 1488.28 Asparagine 70-47-3 1330.04 Aspartic acid 56-84-8 1177.93 Benzoic acid 65-85-0 920.64 beta-Hydroxybutyric acid 150-83-4 837.53 beta-Monopalmitin 23470-00-0 2227.43 beta-Monostearin 31566-31-1 2414.92 beta-Sitosterol 19044-06-5 3022.69 C10 hydrocarbon 761.01 C11 hydrocarbon 793.86 C12 hydrocarbon 895.87 C13 hydrocarbon 946.25 C14 Hydrocarbon 1077.51 C15 hydrocarbon 1153.19 C16 Hydrocarbon 1230.49 C17 hydrocarbon 1366.47 C19 hydrocarbon 1551.78 C20 Hydrocarbon 1636.09 C21 Hydrocarbon 1801.7 C22 hydrocarbon 1844.88 C23 Hydrocarbon 1980.32 C24 Hydrocarbon 2056.4 C25 hydrocarbon 2222.77 Campesterol 474-62-4 2925.84 Chenodeoxycholic acid 474-25-9 2949.55 Cholesterol 57-88-5 2821.11 Citric acid/isocitric acid 5949-29-1 1479.2 Creatinine 60-27-5 1214.9 Decanoic acid 334-48-5 1120.37 Dehydroalanine (possibly from cysteine) 52-90-4 870.01 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1511.02 deuterated Myristic Acid (RTL std) 1497.24 Diethanolamine 111-42-2 1107.57 Dihydroxyacetone phosphate 62147-49-3 1414.2 Disaccharide 6138-23-4 2411.2 Docosahexaenoic acid 6217-54-5 2238.68 Docosanoic acid 112-85-6 2317.4 Ethanolamine 141-43-5 932.91 Fructose or similar ketohexose 57-48-7 1529.69 Fumaric acid 110-17-8 1013.17 gamma-Tocopherol 54-28-4 2663.78 Glucose and other aldohexoses 50-99-7 1556.28 Glucose-6-phosphate or similar 3672-15-9 1984.31 Glutamic acid 56-86-0 1279.28 Glutamine 56-85-9 1436.55 Glycerol 56-81-5 937.18 Glycerol 1-phosphate 34363-28-5 1419.46 Glycine 56-40-6 970.29 Glycolic acid 79-14-1 769.95 Glyoxylic acid 563-96-2 706.15 Gly-Pro 704-15-4 1626.73 Heptadecanoic acid/Octadecanol 506-12-7 1821.41 Hexanoic acid (and/or Glycolic acid) 142-62-1 769.41 Hexitols 87-78-5 1596.68 Histidine 5934-29-2 1585.7 Homoserine 672-15-1 1327.62 Hydroxyprolines 51-35-4 1134.06 Hypotaurine 300-84-5 1261.76 Hypoxanthine 68-94-0 1474.33 Inosine 5'-monophosphate 131-99-7 2645.72 Inosine/Adenosine 58-63-9 2243.43 Isoleucine/Leucine 443-79-8 957.35 Ketopentose-5-phosphate 60802-29-1 1770.45 Lactic acid 79-33-4 756.88 Linoleic acid 60-33-3 1890.4 Lysine 56-87-1 1588.04 Maleic acid 110-16-7 982.77 Malic acid 617-48-1 1145.17 Methionine 63-68-3 1179.68 Methionine sulfoxide 3226-65-1 1524.77 MSTFA artifact 996.01 Myoinositol 87-89-8 1757.07 Myoinositol-2-phosphate 103529-92-6 2082.68 Myristic acid or Pentadecanol 629-76-5 1518.28 N-Acetylneuraminic acid 131-48-6 2289.89 Nicotinamide 98-92-0 1147.91 Nicotinic acid 59-67-6 944.6 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 848.02 Nonanoic acid 112-05-0 1025.33 Oleic acid 112-80-1 1896.17 O-Methylphosphate 812-00-0 851.89 O-Phosphocolamine 1071-23-4 1444.14 Palmitic acid 57-10-3 1720.73 Palmitoleic acid 373-49-9 1699.17 Pantothenic acid 137-08-6 1659.02 Pentadecanoic acid/Hexadecanol 1002-84-2 1619.64 Pentitols 488-82-4 1375.05 Phenol 108-95-2 755.04 Phenylalanine 63-91-2 1289.49 Phosphoenolpyruvic acid 138-08-9 1255.92 Phosphoric acid 7664-38-2 936.88 p-Hydroxyphenyllactic acid 6482-98-0 1564.76 possibly Erythritol/Theitol 1161.34 Prunetin or similar isoflavone 552-59-0 2541.87 Pseudouridine 1445-07-4 2001.32 Putrescine 110-60-1 1401.12 Pyrophosphate 9/3/2466 1317.93 Pyrrole -2-carboxylic acid 634-97-9 1045.06 Pyruvic acid 127-17-3 752.54 Serine 56-45-1 1019.5 Siloxanes_R1 738.87 Siloxanes_R2 813.53 Siloxanes_R3 840.38 Siloxanes_R4 874.5 Siloxanes_R5 963.6 Siloxanes_R6 1124.59 Siloxanes_R7 1287.19 Siloxanes_R8 1590.17 Spermidine 124-20-9 1874.63 Spermine 71-44-3 2337.28 Squalene 111-02-4 2493.83 Stearamide 124-26-5 2123.49 Stearic acid 57-11-4 1922.33 Succinic acid 110-15-6 978.26 Sucrose and similar disaccharides 57-50-1 2298.6 Taurine 107-35-7 1331.39 Threonic acid/erythronic acid 55220-79-6 1036.15 Threonine 72-19-5 1043.84 Tiglic acid 80-59-1 744.19 Tris 1066.11 Tryptamine/Norepinephrine 61-54-1 1852.16 Tyrosine 60-18-4 1606.75 Unknown-possibly propylene glycol 713.41 Uracil 66-22-8 1000.15 Urea 57-13-6 915.79 Uric acid 69-93-2 1767.2 Uridine 58-96-8 2172.37 Valine 72-18-4 886.09 Xanthine (and/or Cytindine-5'-monophosphate) 69-89-6 1686.65