metabolite_name M1 M2 M3 M4 M5 M31 M32 M33 M34 M35 M16 M17 M18 M19 M20 M36 M37 M38 M39 M40 M26 M27 M28 M29 M30 M46 M47 M48 M49 M50 1,5-Anhydroglucitol 20.12 19.28 19.16 20.81 20.45 19.8 20.83 19.52 20.15 20.4 20.03 19.71 19.9 19.75 19.12 20.04 20.26 20.38 19.3 19.57 19.9 19.58 19.63 20.48 19.55 19.46 20.23 20.17 20.06 19.83 2-Aminoadipic acid 21.76 19.09 21.47 21.57 22.07 21.96 22.13 21.17 18.93 21.91 22.11 21.73 21.42 20.61 21.91 21.64 22.14 21.74 21.52 21.16 21.75 21.36 21.74 21.64 21.63 21.98 22.14 21.42 21.9 21.73 2-Hydroxypyridine 19.36 19.14 19 19.07 19.26 19.12 19.45 18.79 17.87 19.33 19.09 19.02 18.95 18.07 18.69 18.99 19.02 19.6 18.09 18.46 19.1 19.08 19.04 19.18 18.46 19 19.39 18.85 19.21 18.91 3-Aminoisobutyric acid/beta-Alanine 16.41 15.39 15.59 16.54 16.32 16.17 17.15 15.42 17.11 17.05 16.19 16.15 16.53 15.59 16.31 15.87 16.6 16.98 15.61 15.15 16.49 15.95 16.28 16.38 15.6 16.07 16.84 15.91 16.52 16.07 3-Phosphoglyceric acid 17.89 17.29 16.37 16.16 17.79 16.81 16.86 14.72 18.18 17.04 16.07 17.63 18.29 17.2 17.47 17.33 14.59 15.48 16.58 17.2 18.72 15.86 14.18 16.79 17.64 17.58 17.1 16.48 5'-Deoxy-5'-(methylthio) adenosine 15.74 14.12 15.11 14.85 14.93 13.61 14.33 15.57 15.23 13.79 6-Hydroxynicotinic acid 13.09 14.23 16.52 16.25 13.18 15.08 14.55 13.59 13.7 13.24 13.31 14.55 12.83 14.87 13.68 15.46 14.86 14.95 Acetoacetate/2-Aminoisobutanoic acid 16.62 16.92 17.28 16.57 16.53 16.02 Adenine 18.4 15.27 17.59 18 18.44 19.07 17.74 17.39 15.92 18.38 18.71 17.29 17.84 15.9 17.28 18.34 17.42 18.44 17.63 17.91 18.45 18.39 18.06 16.94 17.35 18.51 17.63 17.72 17.82 Adenosine-5-monophosphate 20.09 21.15 21.06 20.72 17.55 22.68 18.78 19.85 19.59 20.13 20.34 19.24 17.08 19.6 20.32 19.75 17.73 20.93 21.78 21.74 21.2 Adenosine/Inosine 16.35 16.2 15.67 15.08 16.36 17.09 16.37 16.05 17.19 16.35 15.88 15.2 15.59 15.2 16.67 16.22 15.03 16.03 13.38 16.21 16.34 15.26 15.54 17.56 16.22 16.38 15.66 17.44 15.88 15.82 Alanine 21.4 19.19 21.36 21.57 21.07 22.48 20.89 19.98 21.61 20.74 21.25 21.23 20.83 21.17 21.21 21.35 22.24 20.51 18.34 21.21 21.46 21.16 21.46 18.94 19.74 22.01 20.71 21.66 20.75 Aldopentoses 15.29 13.8 14.51 14.8 alpha Ketoglutaric acid 15.82 15.03 12.08 13.07 alpha-Monopalmitin 25.01 24.52 24.76 24.77 25 24.93 25.9 24.66 24.25 24.92 25.19 24.85 24.84 24.19 24.59 24.81 25.09 25.47 24.54 24.67 24.72 24.91 25.28 25.19 24.72 25.21 25.24 24.77 24.69 24.95 alpha-Monostearin 27.25 26.83 26.99 27.17 26.34 27.15 27.44 26.9 26.89 27.16 26.44 27.19 27.15 26.77 27.09 27.16 26.32 27.47 26.95 26.86 27.16 27.35 26.64 26.64 27.09 26.63 27.39 27.03 27.08 27.1 alpha-Tocopherol 14.23 13.54 15.48 14.85 14.66 13.95 13.83 15.46 13.77 14.43 14.12 13.77 13.64 14.64 14.23 13.85 13.4 14.26 12.83 12.87 Aminomalonic acid 18.99 18.1 19.49 18.99 19.47 20.14 18.11 19.64 18.45 17.99 18.34 17.76 19.02 19.58 18 20.19 18.5 18.57 17.96 18.86 18.96 18.38 18.43 19.38 19.35 19.61 17.68 Arachidic acid/ 1-Heneicosanol 18.53 18.83 17.58 18.44 18.15 18.88 17.9 16.19 18.61 18.36 18.28 18.23 17.29 17.97 18.46 19.18 18.2 18.14 18.04 18.37 17.2 18.58 17.01 18.31 18.65 18.77 17.59 18.24 18.81 Arachidonic acid (also Eicosapentaenoic acid) 15.68 19.34 19.76 16.13 17.26 19.2 18.52 18.18 20.19 17.53 18.64 16.29 17.02 18.55 17.93 16.89 16.9 17.39 16.42 18.6 16.86 17.16 17.13 19.65 17.85 19.83 17.75 18.76 18.5 16.98 Ascorbic acid/Isoascorbic acid 15.38 13.8 14.17 Asparagine 15.79 14 15.95 19.38 16.52 15.65 13.78 15.65 Aspartic acid 19.01 18.86 19.16 20.43 18.82 19.7 20.22 18.57 21.33 19.69 17.17 19.11 20.13 18.5 20.73 20.56 19.26 19.62 19.27 19.55 18.67 17.34 17.7 21.19 20.24 19.89 20.13 19.85 18.7 17.88 Benzoic acid 20.41 18.74 19.75 20.14 20.37 19.92 20.87 19.58 19.81 20.3 19.87 19.77 20.1 19.36 20.04 19.78 20.23 20.75 19.81 19.05 20.21 19.92 19.92 19.74 19.53 19.94 20.22 20.03 20.16 19.71 beta-Hydroxybutyric acid 20.13 18.36 19.42 20.27 20.83 20.17 19.7 18.4 20.01 19.36 19.78 19.38 19.72 19.34 18.38 19.42 19.23 20.6 18.83 18.93 19.5 18.89 18.68 21.14 19.5 19.85 20.13 18.83 19.68 19.11 beta-Monopalmitin 18.12 18.44 18.35 17.83 17.98 18.35 18.85 18.29 18.34 18.13 18.43 17.9 17.88 17.45 17.78 18.2 18.43 18.52 17.64 18.25 17.79 17.92 18.33 18.27 17.95 18.5 18.5 18.13 18.01 18.3 beta-Monostearin 21.93 21.38 21.84 21.88 21.95 21.89 22.5 21.78 21.18 22.07 22.09 21.87 21.79 21.15 21.7 21.95 22.16 22.43 21.6 21.6 21.9 21.87 21.94 21.89 21.86 22.29 22.24 21.82 21.81 22.01 beta-Sitosterol 17.6 15.44 17.76 17.13 17.49 17.74 18.44 15.62 15.12 17.56 18.16 17.84 17.19 14.92 17.5 16.26 17.41 17.75 15.63 17.3 17.34 16.97 17.44 17.12 16.71 17.13 17.73 16.03 16.84 16.86 C10 hydrocarbon 18.2 18.74 17.66 18.12 18 18.33 17.44 15.31 17.91 19.06 17.89 18.35 18.19 18.21 17.9 17.78 18.14 19.13 17.96 17.64 18.61 20.91 18.99 18.6 18.22 17.84 17.79 17.54 C11 hydrocarbon 17.12 17.72 14.25 17.08 14.54 17.71 14.25 14.15 16.28 15.96 16.13 17.04 16.16 15.77 16.4 17.33 17.67 18.85 16.69 17.87 16.07 13.56 15.28 17.69 17.3 18.35 18.68 15.97 C12 hydrocarbon 16.88 16.47 16.04 16.53 16.59 17.2 16.16 16.95 16.55 16.53 16.25 16.59 16.4 16.46 15.96 16.65 17.51 16.29 16.67 16.57 15.88 16.57 16.16 16.66 16.14 16.71 16 16.17 16.61 C13 hydrocarbon 18.22 17.75 17.66 18.01 18.05 18.51 17.56 17.2 18.01 17.97 17.83 17.97 17.06 17.99 17.74 18.04 18.27 17.61 17.72 17.82 17.64 17.99 17.57 17.81 17.8 18.28 17.56 17.83 18.14 C14 Hydrocarbon 17.76 17.08 17.06 17.61 17.37 16.26 16.76 14.94 17.33 17.27 17.08 17.33 15.76 17.3 16.82 17.49 17.45 16.94 17.11 16.61 16.84 17.39 16.79 17.13 17.16 17.68 16.9 17.55 17.26 C15 hydrocarbon 18.9 16.55 18.4 18.48 18.8 18.59 19.33 18.39 17.37 18.51 18.83 18.47 18.62 17.75 18.8 18.6 18.9 18.44 18.62 18.51 18.84 18.19 18.77 18.46 18.78 18.66 18.61 18.43 18.36 17.3 C16 Hydrocarbon 14.52 13.76 14.18 14.34 13.59 14.46 13.45 13.89 14.36 C17 hydrocarbon 17.32 17.16 16.89 18.06 18.19 16.89 16.7 16.72 17.25 17.94 16.87 16.9 17.66 16.94 17.79 16.94 17.36 16.89 16.61 17.38 16.92 17.07 13.93 18.08 18.07 18.62 16.69 17.1 C18 Hydrocarbon 15.55 15.5 15.35 15.2 C19 hydrocarbon 18.54 16.72 18.15 18.43 18.37 18.64 18.76 18.55 18.51 18.48 18.59 16.94 18.81 18.41 18.68 18.19 18.52 17.66 18.32 18.55 18.62 18.19 18.14 18.6 18.52 18.25 18.2 C20 Hydrocarbon 14.21 14.28 14.43 15.01 15.21 14.9 14.73 14.84 14.94 14.45 14.81 14.39 14.3 14.28 14.69 14.62 15.09 C21 Hydrocarbon 17.7 16.35 17.22 17.06 17.06 17.22 18 16.85 16.17 17.39 17.21 16.68 17.38 16.06 17.18 17.04 17.53 17.08 17.37 17.09 17.2 16.67 17.32 16.79 17.27 17.59 17.64 16.87 16.5 17.44 C22 hydrocarbon 17.31 16.02 16.17 16.69 17.41 16.08 15.73 16.45 17.08 16.75 15.25 17.14 17.36 16.98 16.51 17.04 16.58 16.75 16.41 15.53 17 C23 Hydrocarbon 15.84 15.04 14.96 15.78 15.7 15.34 15.73 14.07 15.07 15.28 15.6 13.95 15.76 15.12 15.06 15.45 15 14.3 14.56 15.81 15.05 15.6 C24 Hydrocarbon 15.76 14.07 15.32 14.64 15.74 14.95 14.89 15.23 15.16 15.22 15.54 14.89 15.03 C25 hydrocarbon 16.44 16.35 16.28 16.56 15.83 16.43 16.47 15.9 16.98 16.54 15.7 16.44 16.41 16.24 16.62 16.49 14.87 16.57 Campesterol 20.04 19.29 19.83 20.1 20.29 20.25 20.77 19.81 19.27 19.86 19.91 19.69 20.21 18.45 20.38 20.24 20.02 20.22 18.64 19.83 19.79 20.04 19.98 20.94 19.53 20.1 20.11 19.58 19.92 19.85 Carnitine 14.91 15.53 14.78 Carnosine 15.34 14.39 13.04 18.28 16.15 17.21 14.42 17.5 17.62 16.61 Cholesterol 25.21 24.56 25.31 25.85 25.37 26.29 26 24.76 24.77 25.58 25.1 25.16 25.14 24.19 26.13 25.87 25.16 25.58 24.56 25.26 25 25.05 25.31 25.62 25.78 25.34 25.38 25.74 25.39 24.85 Citric acid/isocitric acid 20 15.36 18.14 19.34 19.54 19.77 19.91 18.09 18.5 19.88 19.46 19.54 19.4 16.12 19.67 19.53 20.03 18.96 18.69 17.65 19.63 19.2 19.38 19.16 18.04 19.02 19.53 19.44 19.08 19.11 Creatinine 25.14 19.59 21.7 24.81 25.13 24.94 25.26 22.94 21.43 24.65 21.88 24.77 25.1 20.5 24.9 24.83 24.93 25.6 24.38 20.47 25.21 25.07 25.18 24.88 20.79 20.67 25.1 24.38 24.59 23.38 Decanoic acid 13.35 13.69 12.96 13.21 12.51 13.83 13.52 13.64 13.89 14.01 Dehydroalanine (possibly from cysteine) 16.78 17.38 17.78 17.43 16.91 18.22 16.58 15.81 17.78 16.16 17.31 16.91 15.38 17.29 16.96 17.48 15.5 16.38 16.53 16.94 15.2 17.8 17.32 16.46 15.99 15.16 15.38 Dehydroascorbic acid (possibly alpha-ketoglutarate) 19.08 17.05 20.26 18.46 19.18 19.05 19.15 18.52 17.11 19.31 18.74 18.47 19.93 17.38 19.12 18.83 18.65 18.85 19.17 18.3 18.78 18.49 19.2 19.83 17.93 20.16 19.03 19.44 19.04 18.82 deuterated Myristic Acid (RTL std) 24.03 22.61 23.62 23.67 23.92 23.81 24.35 23.43 23.04 23.93 23.79 23.62 23.72 22.71 23.8 23.58 23.95 24.24 23.4 23.35 23.78 23.62 23.56 23.48 23.5 23.81 24.03 23.6 23.82 23.57 Dihydroxyacetone phosphate 19.31 19.14 19.6 19.43 19.89 20.07 19.55 18.79 19.39 18.52 19.95 19.22 17.83 18.07 20.66 18.95 18.52 20.09 19.9 19.52 19.99 Disaccharide 17.48 15.59 17.19 16.42 17.35 17.23 16.9 16.23 17.58 15.98 16.99 16.48 17.61 16.15 16.74 16.89 17.98 16.28 16.52 15.47 16.51 16.44 18.05 18.05 17.86 16.8 16.7 16.72 16.4 18.93 Docosahexaenoic acid 18.72 20.85 21.04 18.65 19.29 21.14 20.98 20.01 21.45 20.32 20.61 18.76 19.18 19.84 18.1 19.64 19.36 19.63 18.49 20.36 19.12 19.56 18.79 21.46 19.31 21.07 19.98 20.48 20.37 19.76 Docosanoic acid 12.71 14.43 15.9 13.83 12.71 13.46 13.37 12.64 12.16 12.46 11.97 11.76 13.38 12.37 13.07 12.35 Erythritol/Theitol 16.32 16.42 16.67 16.49 17.14 16.44 16.55 16.46 16.36 15.3 16.02 16.41 16.03 16.37 16.12 Ethanolamine 17.2 15.57 14.57 15.74 19.96 15.26 13.26 14.41 16.87 15.78 14.12 13.54 14.63 15.6 17.89 14.14 14.64 16.69 18.13 18.18 15.41 16.63 14.58 13.19 Fructose or similar ketohexose 18.21 16.67 17.87 15.62 17.85 18.88 18.09 17.59 16.31 17.52 18.79 17.85 16.43 17.76 17.88 17 17.64 15.6 17.72 16.92 18.64 17.95 17.74 17.23 17.79 17.47 17.28 17.3 18.01 Fructose-6-phosphate 22.05 21.99 22.45 21.1 22.36 22.42 22.41 22.68 21.78 23.25 22.69 22.24 22.29 21.94 21.62 22.19 22.73 22.74 20.37 22.66 22.44 22.78 22.78 21.85 22.27 22.35 22.25 22.4 22.84 23.44 Fumaric acid 18.31 15.78 17.13 17.67 16.63 18.61 18.45 15.98 16.84 16.2 17.76 16.51 16.85 16.09 17.18 18.18 17.42 16.37 15.6 17.56 17.7 16.87 17.28 17.39 17.47 17.26 17.71 15.27 16.65 16.73 gamma-Hydroxybutyric acid 13.19 14.35 14.98 13.94 13.36 13.21 16.63 12.45 13.99 14.72 12.38 14.69 16.1 13.65 12.58 15.23 16.17 gamma-Tocopherol 12.86 14.37 12.53 12.98 12.1 12.28 12.87 13.91 13.57 12.51 12.56 13.44 13.39 Glucose and other aldohexoses 25.56 24.73 25.21 24.38 25.94 25.29 25.24 24.64 24.75 24.98 25.03 23.84 24.66 24.08 25.07 24.6 24.79 25.56 24.18 25.34 25.58 24.78 25.08 24.97 24.9 24.87 25 25.25 24.92 25.18 Glucose-6-phosphate or similar 23.3 23.29 24.44 22.68 24.05 23.7 24.39 24.49 23.45 24.98 24.24 23.94 23.94 23.61 22.77 23.89 24.59 24.81 21.54 24.96 24.21 24.94 24.34 23.51 23.55 24.15 24.07 24.21 24.4 25.22 Glutamic acid 22.23 20.64 22.37 22.7 21.72 22.94 20.8 19.7 22.21 20.81 22.22 22.04 21.17 22.22 22.39 22.27 22.19 21.5 20.49 22.04 20.93 21.08 23.11 21.12 21.46 22.58 21.53 22.16 20.83 Glutamine 21.77 19.79 21.59 22.19 21.68 21.76 21.07 21.58 20.71 21.72 21.97 18.62 21.77 21.9 21.36 22.18 21.16 18.54 21.23 22.01 21.41 22.39 20.1 19.98 22.2 21.85 21.92 20.54 Glutathione (reduced) 17.31 16.77 17.38 17.07 18.41 14.89 15.73 17.47 17.3 15.81 17.14 17.36 16.08 16.99 17.04 16.62 16.37 Gly-Pro 15.68 16.65 15.39 Glycerol 24.68 23.85 24.21 25.56 23.1 23.05 25.03 22.1 23.62 23.56 Glycerol 1-phosphate 22.5 21.82 22.72 21.92 22.26 22.94 23.19 22.85 22.49 23.25 23.06 21.94 22.79 21.02 22.39 22.43 22.42 23.09 20.43 23.25 22.48 23.19 23.21 23.01 22.22 22.45 22.52 22.37 22.88 22.6 Glycine 23.44 22.12 22.03 23.35 23.29 23.23 24.11 22.33 23.94 23.76 22.77 22.84 22.71 22.78 23.51 23.14 22.86 24.38 22.39 21.71 22.82 22.26 22.96 23.34 23.14 22.69 23.72 23.35 23.62 22.05 Glyoxylic acid 14.33 14.82 12.39 15.09 12.13 13.26 12.64 11.53 14.72 Heptadecanoic acid/Octadecanol 19.04 17.1 19 18.08 18.59 18.38 19.34 18.55 17.54 18.71 19 18.45 18.89 17.55 18.37 18.34 19.14 18.74 18.28 18.53 18.57 18 18.47 18.33 18.73 19.06 19.07 18.23 18.46 19.04 Hexanoic acid (and/or Glycolic acid) 17.19 15.85 17.2 14.62 15.9 16.48 16.8 16.71 15.85 16.8 15.47 Hexitols 16.97 16.26 17.51 17.12 16.68 16.89 17.45 17.16 17.36 16.75 17.29 17.24 17.34 16.73 17.17 17.32 16.8 16.85 17.3 17.76 16.76 17.33 17.2 17.15 16.53 16.84 16.65 16.61 17 16.8 Homoserine 17.91 16.54 17.82 17.16 17.59 17.3 18.27 17.46 17.14 17.57 17.8 17.37 17.72 16.35 17.24 17.43 17.97 17.77 17.15 18.14 17.47 17 17.67 17.15 17.75 17.34 18.01 17.17 17.45 17.84 Hydroxyprolines 15.3 15.61 15.12 15.06 15.5 15.43 16.21 15.5 15.36 15.83 15.73 14.94 15.53 16.62 15.65 15.98 16.3 16.35 15.71 14.57 16.4 15.48 15.64 15.93 Hypotaurine 18.39 16.38 17.4 17.65 18.21 19.17 16.27 17 18.09 16.65 17.85 16.38 17.49 18.13 15.69 17.77 17.5 17 16.7 17.63 19.82 14.04 15.79 18.35 Hypoxanthine 15.84 11.59 15.55 15.02 12.1 14.91 15.31 15.3 Inosine 5'-monophosphate 17.85 17.42 14.68 15.08 15.34 18.87 17.36 16.21 Inosine/Adenosine 14.52 14.02 15.72 15.54 15.1 14.16 13.44 14.38 16.09 12.38 15.9 14.78 15.48 14.14 15.57 15.83 16.26 Isoleucine/Leucine 17.88 15.09 15.59 18.16 17.78 17.64 17.98 17.19 17.39 17.85 17.49 17.64 17.31 16.49 17.33 17.79 16.98 18.28 16.39 15.3 17.65 17.21 17.02 18.98 16.37 17.03 17.65 17.11 17.74 16.87 Lactic acid 25.71 26.88 25.45 24.89 26.62 26.75 25.76 25.32 25.04 25.5 25.98 24.89 25.7 24.81 25.84 25.16 25.22 26.71 24.73 25.03 26.61 26.33 26.34 25.81 25.4 24.96 25.55 25.53 26.11 25.82 Lauric acid 15.37 16.96 14.96 Linoleic acid 18.5 19.81 20.82 17.54 18.82 20.06 18.1 17.44 20.57 19.09 19.51 19.61 19.56 21.16 17.94 17.45 17.53 17.58 19.24 18.14 18.21 19.6 20.22 19.52 21.49 18.35 20.24 18.32 18.11 Lysine 21.11 16.99 18.65 20.53 20.63 20.42 21.81 21.6 20.83 21.13 19.36 23.25 21.37 18.97 21.13 20.39 20.74 20.87 19.63 17.56 20.43 22.59 20.9 21.56 19.99 17 21.54 21.83 21.04 20.64 Malic acid 21.97 20.19 20.73 21.88 21.68 22.12 22.54 21.28 21.49 21.8 21.54 21.2 21.62 20.07 21.24 21.99 21.45 22.49 20.93 21.57 21.55 21.19 21.03 22.46 21.58 21.21 21.73 21.31 21.64 21.52 Malonic acid 14.71 14.58 15.1 14.87 14.29 14.47 13.76 12.74 14.33 15.04 13.99 Methionine 16.3 14.71 15.54 15.35 15.22 16.93 15.46 15.97 16.1 15.21 15.37 15.71 14.26 15.27 15.28 15.08 15.44 16.54 15.36 15.74 16.62 15.23 16.47 16.01 16.16 14.94 Methionine sulfoxide 14.7 15.59 14.74 14.22 16.2 15.91 15.12 15.65 15.36 14.5 15.03 15.18 16.33 15.78 14.74 12.69 15.27 15.74 15.32 15.9 13.35 16.63 15.19 15.89 15.5 MSTFA artifact 20.41 19.76 20.4 20.21 20.02 20.74 19.74 19.51 20.27 20.17 19.83 19.47 18.83 19.33 19.75 19.93 20.13 19.21 18.99 20.05 19.72 19.59 19.93 20.04 19.97 20.27 19.78 19.71 19.68 Myoinositol 22.88 21.08 23.52 22.77 22.89 23.31 23.48 22.25 22.63 23.07 22.55 22.24 23.35 21.54 24.77 22.9 21.98 23.01 21.58 22.33 22.22 22.67 22.96 23.23 23.07 23.74 23.05 24.07 22.56 22.29 Myoinositol-2-phosphate 17.51 16.48 18.75 16.38 16.57 18.54 18.61 18.19 17.83 17.74 18.76 18.21 17.41 18.44 17.28 18.01 18.27 17.81 15.56 18.13 18.06 18.26 17.72 17.45 17.69 18.95 17.33 18.11 18.22 19.07 Myristic acid or Pentadecanol 19.95 18.12 19.99 19.24 19.99 19.21 20.23 19.54 18.53 19.54 20.01 19.49 19.74 18.58 19.7 19.32 20.04 19.72 19.41 19.6 19.78 19.04 19.53 19.29 19.79 20.01 20.12 19.27 19.37 19.93 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 13.03 13.42 13.17 13.87 13.11 13.39 12.75 12.71 12.97 14.84 12.8 13.01 12.88 14.29 13.72 Nonadecanoic acid 13.68 15.81 17.04 15.78 17.39 14.9 14.27 15.01 15.01 14.91 15.03 14.34 15.14 16.53 Nonanoic acid 13.58 12.97 13.66 13.88 13.61 14.39 13.07 13.16 13.42 12.65 12.99 12.81 12.81 13.3 14.05 13.16 13.34 O-Methylphosphate 22.76 20.18 19.78 22.39 20.86 17.8 23.63 22.13 21.87 23.61 22 22.82 22.15 21.67 20.4 22.26 23.15 21.62 21.54 19.06 21.33 21.34 21 22.53 21.33 22.66 22.86 22.31 22.72 22.62 O-Phosphocolamine 18.95 16.09 21.05 18.77 19.07 19.66 19.98 19.08 18.33 19.25 19.02 17.85 20.16 17.33 21.02 18.88 18.57 18.59 14.75 18.67 18.6 18.22 18.62 19.61 18.73 20.78 19.17 19.82 18.85 18.66 Oleic acid 18.84 19.18 17.86 18.69 19.21 19.46 18.95 17.08 19.2 18.02 18.57 18.52 19.78 18.72 21.22 18.67 18.56 18.68 18.66 18.45 18.48 17.35 19.18 19 18.93 18.89 18.42 19.71 18.76 19.08 Palmitic acid 24.65 23.37 24.73 23.97 24.77 24.28 24.94 24.33 23.68 24.5 24.81 24.15 24.51 23.69 24.24 24.23 24.92 24.43 24.09 24.52 24.4 23.93 24.42 24.26 24.64 24.78 24.83 24.3 24.35 24.78 Palmitoleic acid 16.32 16.47 16.88 16.11 17.68 16.68 15.73 15.31 16.8 17.16 15.52 16.66 12.59 18.91 15.38 16.46 15.75 16.45 16.83 16.12 16.87 17.72 16.93 18.65 16.43 18.18 16.46 17.47 Pantothenic acid 18.46 15.93 17.58 18.09 18.15 18.07 18.86 17.4 16.4 18.4 18.07 17.7 17.69 16.59 18.58 17.99 17.92 18.64 17.05 17.55 17.87 16.91 17.59 18.48 17.8 18.28 18.19 18.25 17.79 18.09 Pentadecanoic acid/Hexadecanol 19.35 17.59 18.95 18.81 19.51 19.25 19.56 18.82 18.07 19.02 18.93 18.94 17.62 18.62 18.99 19.23 19.82 18.22 19.17 19.57 19.23 18.73 18.47 18.69 19.5 18.84 19.35 19.33 Pentitols 15.53 14.85 14.94 16.66 15.77 15.29 15.51 14.43 15.66 14.95 14.51 14.81 14.6 15.06 15.71 16.18 15.98 14.95 15.31 16.85 16.52 15.98 16.89 15.17 15.79 14.68 16.82 14.62 Phenol 15.73 14.7 13.93 15.46 14.83 Phenylalanine 18.22 16.35 17.37 17.96 18.22 17.51 18.6 17.32 17.99 18.6 17.29 18.89 18.12 17.74 17.59 18.08 18.12 18.2 17.43 17.96 18.74 18.1 17.89 18.8 17.62 17.24 18.61 17.76 18.07 17.65 Phosphoenolpyruvic acid 14.69 13.16 14.17 12.23 13.6 13.69 17.93 13.85 14.33 14.26 14.14 13.48 15.01 12.91 15.01 Phosphoric acid 26.12 26.21 26.42 26.74 26.95 26.87 27.06 26.02 26.39 26.74 26.71 26.63 26.6 25.87 26.57 26.61 26.54 26.98 25.51 26.17 26.79 26.69 26.63 26.71 26.28 26.38 26.7 26.39 26.61 26.43 Proline 18.06 19.04 18.88 18.26 18.25 18.22 14.14 15.28 18.68 18.24 Prunetin or similar isoflavone 14.93 14.3 15.36 15.01 14.64 15.14 17.03 14.39 13.54 14.63 15.18 14.83 14.58 13.12 14.39 15.11 15.56 15.82 14.3 14 14.3 14.51 15.35 15.47 15.53 15.88 15.32 14.48 14.87 14.78 Pseudouridine 17.78 14.34 14.79 16.95 15.34 13.23 17.33 Pyrophosphate 22.29 18.94 22.33 21.03 20.2 22.99 21.42 14.91 23.39 19.96 22.83 22.1 16.33 21.21 22.37 22.78 21.99 18.67 17.22 21.88 21.67 21.81 22.06 16.96 19.31 22.56 22.2 23.13 22.29 Pyrrole -2-carboxylic acid 13.97 13.69 13.67 14.07 14.03 13.91 13.96 13.06 13.28 13.85 12.49 13.78 13.85 13.52 13.4 13.99 13.84 14.02 13.51 Pyruvic acid 17.77 16.12 16.73 15.73 15.61 16.62 15.94 16.52 16.6 16.77 16.37 16.39 15.41 16.61 16.41 16.72 16.59 16 14.42 17.63 16.43 17.66 16.19 16.4 16.88 17.62 16.45 16.5 Serine 21.28 17.26 20.05 20.78 20.79 20.61 21.62 20.51 19.91 21.19 20.64 20.53 20.65 19.01 20.67 20.65 20.87 21.63 20.32 17.75 20.86 20.02 20.79 21.2 20.22 20.11 21.39 21.31 21.29 20.23 Siloxanes_R1 17.79 19.23 17.82 17.72 17.96 17.62 17.96 17.13 18.32 17.74 18.15 17.59 17.53 17.57 17.4 17.45 17.59 18.03 17.27 17.92 17.62 17.54 17.45 17.34 18.05 17.87 17.59 17.37 17.62 17.39 Siloxanes_R2 17.77 16.95 16.88 16.97 17.94 17.52 16.64 16.4 18.33 17.53 16.08 15.7 16.58 16.74 15.49 15.69 18.1 17.48 15.26 17.41 17.26 16.42 15.2 17.87 19.13 16.1 15.68 15.61 15.61 15.73 Siloxanes_R3 17.68 19.19 17.23 17.38 17.09 18.4 17.82 17.62 17.19 17.32 17.06 17.61 17.28 17.32 18.16 17.21 18.01 17.5 17.58 18.17 17.45 17.27 17.63 18.21 17.7 17.23 Siloxanes_R4 13.74 17.35 15.47 13.88 14.23 14.03 13.96 14.1 16.89 13.92 15.34 13.95 13.4 15.24 13.23 14.01 13.96 14.34 13.11 17.39 13.84 14.07 13.94 13.94 17.95 15.51 14.34 13.63 13.59 14.37 Siloxanes_R5 16.09 13.32 16.56 13.04 13.11 14.62 14.59 13.72 Siloxanes_R6 14.83 15.91 15.93 15.8 15.84 15.62 16.08 15.67 17.32 15.86 15.67 13.91 15.77 16.4 14.6 14.99 18.92 16.47 14.88 13.85 16.28 15.54 14.93 20.92 14.21 15.43 14.61 15.2 15.02 15.57 Siloxanes_R7 13.54 16.49 14.87 15.1 14.99 15.2 15.29 14.74 15.57 14.56 14.7 15.19 15.2 13.58 14.37 15.18 15.71 15.67 14.93 14.39 16.26 13.46 14.43 13.92 14.89 14.65 15.02 Siloxanes_R8 14.21 11.42 14.51 14.38 14.85 15.65 14.8 14.78 Siloxanes_R9 14.07 13.77 14.32 13.01 15.42 14.15 13.46 13.66 14.59 13.37 14.57 13.39 Siloxanes_R10 15.06 14.88 13.35 14.37 Siloxanes_R11 12.64 14.86 14.44 15.18 Spermidine 14.19 14.19 13.34 14.69 13.49 15.33 13.83 14.53 15.88 18.85 15.63 14.09 15.25 14.53 13.77 13.88 14 15.29 15.76 15.69 14.99 Squalene 19.34 18.15 18.74 18.87 19.23 19.61 20.24 18.57 18.54 19.41 19.54 18.97 18.98 17.34 17.55 19.34 19.31 19.53 18.29 18.6 18.99 19.03 18.82 20.36 18.64 18.74 19.78 18.66 19.28 18.84 Stearamide 14.27 16.24 15.72 18.13 Stearic acid 25.34 23.78 25.23 24.62 25.47 24.72 25.5 25.14 24.13 25.05 25.38 24.88 25.18 24.17 24.78 24.86 25.52 25.12 24.86 25.06 25.1 24.49 24.92 24.96 25.22 25.42 25.53 24.8 24.88 25.38 Succinic acid 21.9 20.87 21.2 21.37 22.03 21.99 21.94 20.93 21.4 21.43 22.16 21.23 21.59 20.34 21.16 21.33 20.87 22.13 20.6 21.26 21.6 22.12 20.88 22.33 21 20.68 21.51 20.77 21.72 21.54 Sucrose and similar disaccharides 17.5 16.09 14.94 13.61 22.07 13.57 12.32 15.06 14.17 16.29 14.03 16.89 13.24 13.14 12.74 14.2 12.83 14.17 17.27 15.12 16.65 14.52 12.77 14.54 Taurine 25.47 20.57 25.51 25.55 25.3 24.97 24.58 21.87 25.14 20.56 25.85 25.56 24.06 24.12 25.5 25.65 24.83 21.01 25.96 25.54 23.54 25.99 14.51 19.94 24.59 24.88 25.08 24.94 Tetradecanedioic acid 14.74 12.66 15.9 15.35 14.73 15.57 14.78 14.71 15.52 13.14 14.37 12.57 14.09 13.96 15.14 14.33 13.92 14.75 15.15 13.98 14.65 14.49 15.1 15.72 13.88 15.56 Threonic acid/erythronic acid 16.09 15.98 17.8 14.76 16.23 15.65 Threonine 21.19 18.85 20.23 20.66 20.74 20.27 21.66 20.77 20.73 21.02 21.06 20.75 20.39 19.31 20.34 20.44 20.97 21.35 20.15 18.52 21.1 20.21 20.59 21.14 20.06 19.95 21.4 21.05 21.09 20.28 Tiglic acid 14.07 14.61 13.32 14.25 13.5 14.13 13.1 13.38 13.93 13.6 14.22 Trisaccharide 15.1 15.4 14.76 15.54 14.88 16.13 13.6 13.96 17.59 16.38 13.88 16.17 15.85 Tryptamine/Norepinephrine 13.27 12.4 13.68 13.24 13.61 13.15 15.01 13.72 14.87 14.03 13.25 13.36 13.85 13.47 18.85 13.03 13.29 13.81 13.55 12.9 12.72 13.81 12.89 14.09 13.83 13.83 12.5 13.39 Tyrosine 19.66 15.16 18.43 19.01 18.07 19.13 20.43 19.36 18.08 19.99 18.75 19.07 18.73 17.35 18.65 18.76 19.5 19.71 17.93 17.9 19.64 19.06 18.99 19.97 17.87 17.25 19.84 19.25 19.69 18.94 Unknown-possibly propylene glycol 16.24 22.05 18.38 18.11 15.93 16.22 15.65 14.03 15.71 16.7 23.19 16.06 18.59 15.44 15.76 16.38 17.03 15.87 15.09 17.2 22.54 16.22 16.19 15.93 17.32 15.95 16.61 15.92 Uracil 14.28 12.99 13.09 14.3 12.9 15.32 13.47 13.65 Urea 24.57 22.53 24.53 23.95 24.01 24.18 22.91 24.14 23.43 24.27 24.95 24.07 24.08 22.73 23.56 24.35 24.87 24.23 23.73 23.13 24.57 23.74 24.33 24.72 23.4 23.83 24.64 24.32 23.78 24.19 Uric acid 15.88 14.53 15.89 14.78 15.71 16.18 15.53 14.62 15.74 16.2 14.7 Uridine 17.76 16.41 17.81 17.1 17.58 17.35 18.15 17.12 16.66 17.46 17.57 16.84 17.26 16.23 17.26 17.23 17.57 17.14 16.73 17.04 17.42 16.42 17.38 16.89 17.15 17.38 17.95 16.58 17.11 17.49 Valine 19.91 16.2 16.35 19.81 19.76 19.19 20.28 18.24 15.33 20.12 19.12 19.77 19.17 17.81 19.52 19.79 19.3 20.2 18.42 16.39 19.62 19.33 18.92 20.21 17.33 18.44 19.7 18.67 19.91 18.37 metabolite_name CAS Fiehn_reten_index 1,5-Anhydroglucitol 154-58-5 1513.70 2-Aminoadipic acid 542-32-5 1372.65 2-Hydroxypyridine 142-08-5 745.07 3-Aminoisobutyric acid/beta-Alanine 107-95-9 1087.51 3-Phosphoglyceric acid 820-11-1 1464.94 5'-Deoxy-5'-(methylthio) adenosine 2457-80-9 2462.53 6-Hydroxynicotinic acid 5006-66-6 1225.55 Acetoacetate/2-Aminoisobutanoic acid 541-50-4 820.63 Adenine 73-24-5 1538.44 Adenosine/Inosine 58-61-7 2305.73 Adenosine-5-monophosphate 61-19-8 2717.84 Alanine 56-41-7 794.31 Aldopentoses 147-81-9 1331.55 alpha Ketoglutaric acid 328-50-7 1233.74 alpha-Monopalmitin 542-44-9 2259.93 alpha-Monostearin 123-94-4 2448.91 alpha-Tocopherol 10191-41-0 2798.70 Aminomalonic acid 1068-84-4 1127.29 Arachidic acid/ 1-Heneicosanol 506-30-9 2119.53 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2049.66 Ascorbic acid/Isoascorbic acid 89-65-6 1611.14 Asparagine 70-47-3 1329.49 Aspartic acid 56-84-8 1177.23 Benzoic acid 65-85-0 922.11 beta-Hydroxybutyric acid 150-83-4 839.94 beta-Monopalmitin 23470-00-0 2226.16 beta-Monostearin 31566-31-1 2413.72 beta-Sitosterol 19044-06-5 3020.00 C10 hydrocarbon 761.79 C11 hydrocarbon 795.24 C12 hydrocarbon 897.22 C13 hydrocarbon 990.17 C14 Hydrocarbon 1077.23 C15 hydrocarbon 1151.95 C16 Hydrocarbon 1230.18 C17 hydrocarbon 1365.94 C18 Hydrocarbon 1475.35 C19 hydrocarbon 1585.18 C20 Hydrocarbon 1678.26 C21 Hydrocarbon 1800.64 C22 hydrocarbon 1844.15 C23 Hydrocarbon 2013.68 C24 Hydrocarbon 2055.48 C25 hydrocarbon 2221.22 Campesterol 474-62-4 2924.20 Carnitine 541-15-1 1390.18 Carnosine 305-84-0 2407.41 Cholesterol 57-88-5 2819.56 Citric acid/isocitric acid 5949-29-1 1478.35 Creatinine 60-27-5 1214.42 Decanoic acid 334-48-5 1119.78 Dehydroalanine (possibly from cysteine) 52-90-4 871.25 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1510.21 deuterated Myristic Acid (RTL std) 1496.50 Dihydroxyacetone phosphate 62147-49-3 1402.12 Disaccharide 6138-23-4 2396.23 Docosahexaenoic acid 6217-54-5 2238.40 Docosanoic acid 112-85-6 2315.77 Erythritol/Theitol 149-32-6 1160.82 Ethanolamine 141-43-5 933.47 Fructose or similar ketohexose 57-48-7 1528.78 Fructose-6-phosphate 643-13-0 1970.49 Fumaric acid 110-17-8 1013.16 gamma-Hydroxybutyric acid 502-85-2 906.49 gamma-Tocopherol 54-28-4 2662.97 Glucose and other aldohexoses 50-99-7 1555.32 Glucose-6-phosphate or similar 3672-15-9 1983.39 Glutamic acid 56-86-0 1278.12 Glutamine 56-85-9 1436.09 Glutathione (reduced) 70-18-8 1842.73 Glycerol 56-81-5 937.71 Glycerol 1-phosphate 34363-28-5 1418.77 Glycine 56-40-6 970.74 Glyoxylic acid 563-96-2 717.13 Gly-Pro 704-15-4 1626.57 Heptadecanoic acid/Octadecanol 506-12-7 1820.50 Hexanoic acid (and/or Glycolic acid) 142-62-1 773.35 Hexitols 50-70-4 1594.78 Homoserine 672-15-1 1326.85 Hydroxyprolines 618-27-9 1134.08 Hypotaurine 300-84-5 1261.16 Hypoxanthine 68-94-0 1475.02 Inosine 5'-monophosphate 131-99-7 2646.10 Inosine/Adenosine 58-63-9 2242.12 Isoleucine/Leucine 443-79-8 957.78 Lactic acid 79-33-4 761.83 Lauric acid 143-07-7 1316.53 Linoleic acid 60-33-3 1890.00 Lysine 56-87-1 1587.18 Malic acid 617-48-1 1144.54 Malonic acid 141-82-2 1060.06 Methionine 63-68-3 1179.10 Methionine sulfoxide 3226-65-1 1523.79 MSTFA artifact 996.38 Myoinositol 87-89-8 1755.97 Myoinositol-2-phosphate 103529-92-6 2081.60 Myristic acid or Pentadecanol 629-76-5 1517.53 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 849.30 Nonadecanoic acid 646-30-0 2020.77 Nonanoic acid 112-05-0 1024.82 Oleic acid 112-80-1 1895.63 O-Methylphosphate 812-00-0 854.22 O-Phosphocolamine 1071-23-4 1443.42 Palmitic acid 57-10-3 1719.93 Palmitoleic acid 373-49-9 1699.65 Pantothenic acid 137-08-6 1658.21 Pentadecanoic acid/Hexadecanol 1002-84-2 1618.80 Pentitols 488-82-4 1377.21 Phenol 108-95-2 758.40 Phenylalanine 63-91-2 1288.79 Phosphoenolpyruvic acid 138-08-9 1255.73 Phosphoric acid 7664-38-2 937.61 Proline 147-85-3 964.18 Prunetin or similar isoflavone 552-59-0 2540.39 Pseudouridine 1445-07-4 2000.40 Pyrophosphate 2466-09-3 1317.59 Pyrrole -2-carboxylic acid 634-97-9 1044.98 Pyruvic acid 127-17-3 758.85 Serine 56-45-1 1019.30 Siloxanes_R1 740.41 Siloxanes_R2 814.61 Siloxanes_R3 841.14 Siloxanes_R4 875.00 Siloxanes_R5 1012.05 Siloxanes_R6 1123.98 Siloxanes_R7 1286.43 Siloxanes_R8 1440.99 Siloxanes_R9 1733.43 Siloxanes_R10 1871.95 Siloxanes_R11 2393.25 Spermidine 124-20-9 1873.25 Squalene 111-02-4 2492.85 Stearamide 124-26-5 2124.87 Stearic acid 57-11-4 1921.37 Succinic acid 110-15-6 978.50 Sucrose and similar disaccharides 57-50-1 2297.06 Taurine 107-35-7 1331.94 Tetradecanedioic acid 821-38-5 1849.13 Threonic acid/erythronic acid 55220-79-6 1036.00 Threonine 72-19-5 1043.53 Tiglic acid 80-59-1 747.02 Trisaccharide 1109-28-0 3255.27 Tryptamine/Norepinephrine 61-54-1 1858.27 Tyrosine 60-18-4 1605.91 Unknown-possibly propylene glycol 718.96 Uracil 66-22-8 1000.15 Urea 57-13-6 917.83 Uric acid 69-93-2 1766.30 Uridine 58-96-8 2171.76 Valine 72-18-4 887.37