metabolite_name L1 L2 L3 L4 L5 L31 L32 L33 L34 L35 L16 L17 L18 L19 L20 L36 L37 L38 L39 L40 L26 L27 L28 L29 L30 L46 L47 L48 L49 L50 1-Dodecanol 14.49 13.85 14.21 12.68 14.16 1-Eicosanol/Nonadecanoic acid 15 15.37 13.32 14.81 12.96 14.85 15.1 14.01 13.11 13.75 14.45 14.34 15.14 13.98 12.6 12.78 14.73 13.94 14.19 14.1 15.3 14.22 14.56 12.53 14.3 1,4:3,6-Dianhydroglucitol 14.04 13.78 14.36 14.23 1,5-Anhydroglucitol 19.67 19.49 19.72 19.82 20.19 19.07 19.77 19.48 19.95 19.94 19.99 19.52 19.74 20.08 19.88 19.82 20.13 19.88 19.81 19.7 19.25 19.35 19.62 19.56 20.15 19.38 19.73 20.16 19.81 19.8 2-Aminoadipic acid 22.96 22.68 22.52 22.62 22.83 22.38 22.42 22.34 22.5 22.68 23.05 22.74 22.73 22.8 23.06 22.74 22.61 22.77 22.6 22.43 22.66 22.72 22.63 22.6 23.01 22.37 22.58 22.73 22.8 22.58 2-Aminoethanethiol/Glycylphenylalanine 15.78 15.79 17.18 15.74 15.91 13.96 15.38 15.47 14.98 16.38 15.85 15.08 2-Deoxyglucose-6-phosphate 21.16 20.19 20.08 20.24 21.16 20.08 20.77 18.77 20.37 21.33 20.29 19.8 19.64 20.26 21.57 20.96 20.86 21.3 20.62 21.05 19.32 18.99 19.38 20.72 20.3 20.51 20.43 21.2 20.77 19.37 2-Hydroxybutyric acid 15.37 14.8 17.83 15.39 15.51 15.1 14.52 15.82 14.15 15.48 16.77 15.63 15.76 14.37 15.52 15.33 14.33 14.74 15.75 15.28 15.6 15.41 14.72 16.07 14.89 15.55 16.68 15.04 15.02 15.32 2-Hydroxyglutaric acid 15.06 15.25 14.74 14.49 12.93 14.63 14.35 14.73 14.91 14.17 15.27 15.86 13.75 14.97 14.05 15.22 14.31 14.91 14.81 14.95 13.4 15.22 2-Hydroxypyridine 18.88 18.8 19.57 18.76 19.31 18.61 19.19 19.1 19.41 19.37 19.08 19.18 19.04 19.37 19.36 18.84 19.26 19.33 19.47 19.28 18.76 18.84 19.58 18.7 19.85 19.02 19.11 19.55 19.5 19.09 3-Aminoisobutyric acid/beta-Alanine 18.39 18.83 19.69 18.12 18.53 17.17 17.35 18.28 18.44 18.3 19.27 18.63 17.46 19.37 18.72 18.32 17.86 17.92 18.45 17.36 17.74 19.01 18.73 18.36 18.99 18.25 17.55 17.68 18.06 18.22 3-Phosphoglyceric acid 16.5 15.93 14.49 13.61 14.94 13.89 16.26 5-alpha-Coprostanol or similar oxysterol 19.11 18.75 19.07 19.11 18.33 18.58 18.31 18.41 18.78 19.48 19.51 18.71 18.39 18.95 18.58 18.57 18.5 18.84 19.65 19.4 18.99 17.78 18.12 17.89 18.76 18.8 5-Hydroxylysine 16.66 16.4 15.81 16.23 17.1 16.39 15.88 5'-Deoxy-5'-(methylthio) adenosine 17.27 16.6 16.54 15.65 16.23 16.14 16.27 15.6 15.28 15.65 16.65 16.67 16.31 15.86 16.46 16.68 16.35 15.9 15.7 15.99 16.74 16.12 15.73 15.98 16.1 15.93 6-Hydroxynicotinic acid 19.58 17.45 17.79 17.9 17.62 18.01 18.3 17.4 16.64 17.76 18.22 18.79 16.52 17.18 17.86 17.64 18.65 19.67 13.05 17.77 16.43 17.78 16.43 16.87 18.36 16.85 17.5 17.98 16.14 18.69 6-Methyluracil/Thymine 15.2 15.14 15.47 14.43 16.27 15.54 16.1 15.45 15.88 15.59 16.04 15.98 16.65 16.37 15.54 15.19 17.04 15.51 14.96 15.75 14.5 15.24 14.62 Acetoacetate/2-Aminoisobutanoic acid 16.61 16.96 16.82 16.63 16.59 16.61 Adenine 19.3 19.3 20.64 20.63 19.05 19.12 19.23 19.1 19.18 19.14 19.41 18.94 19.26 19.1 18.98 19.09 18.81 18.71 19.21 19.15 18.91 Adenosine-5-monophosphate 21.29 20.51 20.13 18.57 21.57 20.07 18.43 15.52 20.35 17.58 21.42 19.03 20.45 19.51 20.33 20.73 21.54 18.08 20.04 19.04 16.92 21.26 20.85 20.96 20.3 18.61 Adenosine/Inosine 21.22 21.26 20.89 21.07 21.21 20.91 21.05 20.98 21.32 20.76 21.13 21.14 19.34 20.93 21.77 21.28 21.25 21.55 21.64 21.28 20.73 20.89 21.14 20.95 22.48 20.83 21.02 21.83 21.29 19.94 Alanine 22.79 22.4 23.39 22.02 22.27 21.65 22.37 22.3 22.75 22.64 23.21 22.24 22.52 22.62 22.92 22.63 22.92 22.29 23.09 22.63 22.39 22.72 23.01 22.04 22.7 22.12 21.84 22.34 22.5 22.74 Aldopentoses 17.81 18.61 18.9 17.84 18.84 19.37 17.98 18.93 18.71 18.17 18.79 17.95 18.39 18.55 20.94 18.47 18.72 18.74 18.87 18.58 18.25 18.86 17.81 18.67 19.74 18.8 18.29 18.04 18.24 17.21 Allantoin 14.71 13.34 15.2 15.79 15.16 alpha-Monopalmitin 25.24 25.12 25.31 24.55 24.79 24.33 25.06 24.73 24.8 25.05 25.51 24.94 24.98 24.66 24.78 24.26 25.19 25.07 25 24.97 25.33 24.98 24.76 24.69 24.95 24.55 24.75 25 24.92 24.9 alpha-Monostearin 27.33 27.47 27.46 27 27.35 26.9 27.32 27.22 27.26 27.39 26.57 27.27 27.38 27.28 27.3 26.95 27.51 27.41 27.44 27.24 26.64 27.31 27.1 27.15 27.37 27.15 27.24 27.3 27.36 27.3 alpha-Tocopherol 18.24 18.18 17.52 18.12 18.1 17.94 17.99 17.53 17.87 17.75 18.21 17.67 17.27 17.91 17.88 18.15 18.48 18.25 17.42 17.82 17.69 17.59 17.55 18.28 18.23 18.04 18.52 18.37 17.79 17.43 Aminomalonic acid 20.1 20.18 20.29 20.48 20.49 20.01 20.26 20.5 20.71 20.66 20.24 20.16 20.47 20.43 20.38 20.24 20.33 20.79 20.14 20.67 18.8 20.3 20.51 20.1 20.33 19.62 20.19 20.93 20.37 19.87 Arachidic acid/ 1-Heneicosanol 18.46 18.9 18 18.69 17.51 17.92 17.54 17.88 16.46 17.76 17.73 18.19 17.94 16.38 17.48 15.54 17.55 17.97 17.39 17.67 19.01 17.9 18.16 17.66 18.2 17.16 Arachidonic acid (also Eicosapentaenoic acid) 20.05 19.02 19.32 19.33 19.71 20.09 20.03 19.09 18.53 19.18 19.36 19.56 19.07 19.86 19.22 19.94 19.3 18.39 19.29 19.1 19.14 19.03 19.57 17.71 18.71 19.29 18.87 18.23 Asparagine 17.88 18.9 19.81 17.88 17.98 19.33 17.92 18.17 19.2 17.95 17.62 19.9 18.74 20.22 18.26 17.73 18.84 17.71 18.58 18.29 17.07 Aspartic acid 21.48 20.63 21.39 20.86 20.97 20.6 21.69 20.69 20.75 21.15 21.39 20.73 21.28 21.48 20.39 20.99 22.45 21.52 20.62 21.32 21.23 20.76 21.41 20.85 20.91 21.12 21.48 21.19 20.83 21.16 Benzoic acid 20.84 20.61 20.92 20.45 20.94 20.23 20.35 20.47 20.19 20.47 23.43 20.59 20.54 20.84 20.89 20.72 20.59 20.51 20.36 20.58 20.54 20.45 20.51 20.95 20.46 20.52 20.57 20.33 20.63 beta-Hydroxybutyric acid 21.61 21.37 21.4 21.77 21.74 21.34 20.64 21.4 21.31 21.06 21.42 20.75 21.26 21.42 20.7 21.18 21.3 21.62 20.97 21.63 21.26 20.82 20.54 22.07 21.5 21.18 21.71 20.84 20.97 21.46 beta-Monopalmitin 18.93 18.81 18.74 18.17 18.76 17.75 18.23 18.01 18.29 18.43 18.69 18.84 18.47 17.81 18.4 18.34 18.67 18.79 18.41 17.85 18.75 18.31 18.56 18.32 18.36 17.78 18.42 18.46 18.67 18.52 beta-Monostearin 22.29 22.29 22.2 21.69 21.79 21.49 22.01 21.99 21.95 22.1 22.42 22.16 22.26 21.51 22.69 21.39 22.09 22.13 22.15 21.82 22.41 22.01 21.96 21.71 21.97 21.57 21.88 22.07 22.04 21.95 beta-Sitosterol 19.93 19.81 21.01 19.72 20.45 19.59 20.22 20.17 19.86 20.24 20.64 21.43 20.73 20.13 20.29 20.16 20.59 20.06 19.61 20.21 20.35 20.93 21.05 20.47 19.7 19.65 20.25 20.22 20.23 19.79 C10 hydrocarbon 16.6 16.06 16.52 15.76 16.86 16.01 15.97 15.86 16.01 15.61 16.51 15.54 16.07 16.35 15.82 16.52 16.16 16.1 15.85 16.08 16.19 16.25 16.31 16.25 16.89 15.6 15.89 16.21 16.04 16.39 C11 hydrocarbon 16.71 16.7 16.5 16.28 16.28 16.1 16.22 15.88 16.06 16.43 16.21 16.54 16.29 16.37 16.93 16.67 16.19 15.59 15.79 15.59 16.76 16.08 16.24 16.59 17.22 16.43 15.96 15.93 C12 hydrocarbon 17.11 16.51 16.79 16.32 16.98 16.33 16.31 16.37 16.56 16.44 16.99 16.49 16.72 16.85 16.61 16.9 16.62 16.89 16.31 16.53 16.24 16.89 16.48 16.53 16.98 16.48 16.19 16.5 16.24 16.29 C13 hydrocarbon 19.29 18.73 19.04 18.7 18.97 18.75 18.82 18.69 18.83 18.95 19.21 18.62 18.98 18.98 18.87 19.09 18.88 18.98 18.52 18.65 18.54 19.02 18.79 18.73 19.21 18.56 18.56 18.72 18.64 18.73 C14 Hydrocarbon 15.94 15.24 15.87 14.76 15.41 15.22 14.64 15.64 15.42 15.55 15.04 15.52 14.88 15.59 15.5 14.34 15.95 14.72 15.06 15.86 14.61 15.12 15.92 14.77 15.1 15.25 C15 hydrocarbon 18.21 18.64 18.84 18.74 18.99 18.86 18.82 19.2 18.87 19.06 19.08 18.75 18.58 18.76 18.95 19.01 18.65 18.88 18.34 18.42 18.85 19.03 18.6 18.93 18.99 18.61 18.66 18.8 18.58 18.54 C16 Hydrocarbon 14.72 14.16 14.27 14.52 14.12 13.72 14.49 14.1 13.99 14.61 13.82 14.39 14.63 13.96 14.08 13.22 14.72 14.32 14.45 14.34 C17 hydrocarbon 17.24 17.92 17.43 16.66 17.37 18.25 17.3 16.76 17.03 17.66 17.06 17.65 18.01 17.84 17.74 17.98 17.62 17.66 16.94 16.78 17.88 16.97 16.4 18.01 18.03 17.46 17.79 17.33 17 16.74 C19 hydrocarbon 13.35 14 14.2 13.13 13.49 C20 Hydrocarbon 15.13 13.96 14.47 14.39 14.45 C21 Hydrocarbon 16.69 15.69 15.23 14.94 14.91 15.4 15.35 15.31 15.42 15.47 14.59 16.33 15.18 15.39 14.98 15.22 15.69 15.02 C22 hydrocarbon 16.82 16.46 16.35 16.63 16.03 15.75 C23 Hydrocarbon 13.7 14.91 14.65 15.82 15.16 15.99 15.25 15.21 15.38 14.48 15.67 15.15 14.16 13.93 C25 hydrocarbon 15.47 15.56 16.58 16.11 15.58 15.73 15.62 Campesterol 22.79 23.06 23.12 22.06 22.75 22.15 22.6 22.42 22.2 22.55 23.04 23.17 22.77 22.59 22.78 22.6 22.89 22.53 21.85 22.73 22.48 23.04 23.09 22.94 22.73 22.28 22.47 22.55 22.51 22.29 Carnitine 15.09 14.48 14.98 15.31 15.42 15.47 15.28 14.85 15.38 14.37 15.44 Cholesterol 26.94 27.09 27.15 26.97 27.13 26.73 26.93 26.83 26.95 27.11 26.93 27.18 27.31 27.21 27.16 26.98 27.16 27.25 27.23 27.08 26.89 27.12 27.35 27.06 27.17 26.96 27.21 27.29 27.02 26.81 Cholic acid or similar bile acid 15.45 19.22 20.78 14.96 Cytindine-5'-monophosphate 16.78 16.52 17.01 15.58 15.69 Decanoic acid 15.13 15.23 15.43 14.95 16.01 13.9 15.7 14.74 14.89 13.67 15.44 14.79 14.28 14.63 14.25 15.12 14.88 13.71 14.9 Dehydroalanine (possibly from cysteine) 19.29 18.41 18.95 18.63 18.99 18.34 18.73 18.32 18.53 18.71 19 18.85 18.68 18.63 18.42 18.59 19.58 18.76 19 18.5 18.61 18.87 19.3 18.54 18.82 19.01 19.42 19.08 18.67 18.52 Dehydroascorbic acid (possibly alpha-ketoglutarate) 23.39 23.18 23.79 22.82 23.53 22.76 23.14 23.08 23.25 23.79 23.3 23.65 23.36 23.3 23.16 23.41 23.5 23.28 23.08 23.42 22.8 23.3 23.63 22.87 23.5 23.11 23.28 23.5 23.17 22.97 deuterated Myristic Acid (RTL std) 24.24 23.89 24.2 23.91 24.23 23.74 24.04 23.92 23.95 24.11 24.15 23.89 24.08 24.1 24.08 23.99 24.25 24.2 24.06 23.95 23.92 23.97 24.12 23.9 23.98 23.63 24.1 24.23 24.1 24.09 Diethanolamine 16.11 15.87 16.51 15.92 15.79 15.35 15.86 16.62 16.2 16.14 15.61 16.03 14.8 15.92 15.93 14.9 15.14 15.06 15.73 16.21 16.21 15.4 15.08 Dihydroxyacetone phosphate 13.8 15.81 16.38 Disaccharide 18.62 19.07 19.09 16.91 19.84 18.65 18.45 21.94 21.34 19.02 19.04 16.87 21.13 17.99 24.52 20.3 18.12 19.8 21.27 17.91 19.84 21.29 16.21 19.25 21.8 17.62 17.12 18.86 19.36 22.17 Docosahexaenoic acid 19.43 17.73 18.43 17.77 19 18.82 17.31 16.87 18.13 18.1 18.4 16.86 18.45 18.41 17.31 18.91 17.09 18.01 18.23 18.24 17.9 17.93 16.97 18.63 18.37 17.52 Erythritol/Theitol 17.04 16.18 15.88 16.13 16.25 16.45 16.31 16.12 16.31 16 16.21 16.46 15.41 16.67 16.28 16.35 15.8 15.82 16.36 16.85 16.28 16.33 16.79 16.56 15.98 16.41 15.81 15.59 Erythronic acid 15.41 14.54 14.43 14.49 15.63 14.43 14.89 14.21 14.36 15.12 15.74 14.89 15.05 14.71 14.66 14.66 14.51 14.62 14.45 14.62 14.56 14.76 14.81 14.58 14.65 14.46 14.67 14.53 15.01 Ethanolamine 14.78 15.4 17.05 15.01 15.54 15.73 15.05 15.25 16.87 15.61 15.88 15.83 15.89 15.57 16.1 15.34 14.67 16.24 15.36 15.25 17.47 16.41 15.88 16.97 14.92 14.77 15.15 16.04 15.09 Flavonoid or short-chain cholesterol ester 14.04 14.78 15.22 15.34 13.47 Fructose or similar ketohexose 16.89 16.86 15.45 16.23 11.52 16.77 18.39 16.4 16.35 16.46 15.85 17.42 16.03 19.83 16.79 15.91 16.89 17.29 16.47 17.22 16.56 15.9 16.86 17.22 16.75 16.53 17.2 16.11 16.95 Fucosterol 15.8 17.33 15.39 16.57 Fumaric acid 20.27 19.13 19.35 19.94 19.42 20.02 20.47 18.86 19.25 18.78 20.51 19.42 19.65 19.75 18.1 20.3 20.56 18.13 18.57 18.05 20.35 19.64 18.77 20.13 18.77 19.73 20.7 18.05 18.79 19.17 gamma-Aminobutyric acid 17.38 18.29 16.23 16.56 16.02 14.45 14.55 14.16 17.6 gamma-Hydroxybutyric acid 13.78 13.79 15.51 14.62 15.75 14.18 14.13 gamma-Tocopherol 14.96 13.86 14.58 13.4 14.02 14 14.31 13.94 14.28 15.21 14.32 14.04 13.57 14.29 13.99 15.04 13.7 13.67 14.43 14.44 13.82 14.14 14.3 14.32 14.05 13.37 14.26 Gluconic acid or similar sugar acid 22.41 22 22.21 22.75 22.59 22.02 21.61 21.52 22.33 22.53 22.76 22 22.37 21.86 21.82 22.43 21.05 21.32 22.48 22.71 21.72 22.47 21.83 22.89 21.56 22.25 21.61 21.59 21.93 22.46 Glucose and other aldohexoses 27.75 27.2 27.17 27.39 27.27 27.2 27.35 27.26 27.36 27.49 27.77 27.18 27.29 27.2 27.54 27.24 27.43 27.52 26.94 27.45 27.45 27.35 27.16 27.51 27.35 27.45 27.33 27.53 27.4 27.47 Glucose-6-phosphate or similar 19.83 17.47 19.42 17.35 17.08 19.24 19.39 18.38 19.81 19.32 18.41 19.1 19.38 19.68 18.47 18.75 18.91 19.45 17.18 19.64 14.93 19.6 19.06 19.33 17.52 18.37 Glutamic acid 22.86 22.47 23.04 21.99 22.25 21.78 23.35 22.93 22.51 22.95 22.92 23.33 22.76 22.18 22.74 22.54 24.33 23.45 22.06 22.49 22.71 23.55 23.41 22.13 22.82 22.17 23.64 22.87 22.43 22.76 Glutamine 24.1 22.41 22.96 23.7 23.48 23.23 23.08 22.94 23.35 22.4 22.65 21.93 21.89 23.17 22.86 23.46 24.14 23.46 23.45 23.72 22.68 23.42 23.99 23.42 22.78 22.97 21.43 22.58 23.75 23.21 Glutathione (reduced) 16.37 21.95 21.13 19.31 16.69 21.88 15.24 20.97 20.24 21.94 Glyceric acid 18.52 18.09 18.05 18.05 18.19 18.01 18.03 17.54 18.17 18.09 18.39 18.28 18.18 17.96 17.81 18.17 18.04 18.01 17.48 17.7 18.12 18.1 18.08 18.21 18.21 17.79 17.83 18.11 17.95 17.73 Glycerol 24.92 25.16 23.15 25.56 23.51 23.15 25.47 21.48 25.4 23.08 25.32 24.67 20.98 25.62 Glycerol 1-phosphate 24.94 23.37 24.3 23.9 23.85 23.97 23.83 23.29 24.37 24.31 24.15 23.49 24.02 23.79 23.72 23.75 23.95 24.37 24.44 24.2 23.08 24.76 24.07 24.26 23.32 22.62 23.66 24.03 24.03 23.65 Glycine 22.96 23.28 23.66 23.41 23.64 22.48 22.64 23.01 23.42 23.14 23.19 22.48 22.54 23.83 23.43 23.35 23.13 23.14 23.44 23.09 22.57 22.83 23.43 23.23 23.9 23.09 22.9 23.25 23.22 23.1 Glyoxylic acid 18.05 18.11 19.77 17.69 17.97 18.43 18.08 18.04 17.97 19.14 18.15 18.97 18.42 18.51 17.21 18.2 18.12 17.11 18.8 17.95 17.68 17.53 18.15 18.22 17.37 Heptadecanoic acid/Octadecanol 19.41 18.83 18.2 19.22 19.03 18.67 19 18.35 18.6 18.66 19.11 18.53 18.96 18.39 18.26 18.84 18.88 19.01 17.74 18.83 18.53 19.12 18.07 19.02 18.28 18.35 18.81 18.76 18.49 18.27 Hexanoic acid (and/or Glycolic acid) 14.41 18.15 15.74 16.79 16.1 17.75 16.86 16.8 17.08 15.66 17.01 17.65 17.73 15.42 18.48 18.11 17.9 17.33 15.03 12.12 18.28 15.54 17.73 16.33 16.76 16.69 17.86 Hexitols 21.35 20.84 21.02 21.79 21.98 21.15 20.73 21.18 21.11 21.52 21.76 19.95 20.57 20.96 21.18 21 20.81 20.86 21.43 21.25 20.84 20.92 20.69 21.56 20.66 21.07 20.89 21.26 21.08 21.1 Hexosamine 17.41 18.54 17.57 15.68 15.93 16.9 17.53 16.72 17.32 17.1 17.69 18.35 17.68 17.5 17 16.56 15.78 17.01 17.17 16.97 17.1 18.57 18.37 17.43 16.41 16.77 17.11 17.23 17.51 15.08 Hexuronic acid 17.54 16.95 17.33 18.2 19.69 17.09 17.65 17.98 17.28 18.1 19.22 16.67 16.68 16.84 16.59 18.89 19.02 17.15 17.71 18.54 17.32 17.08 16.88 18.21 16.81 16.96 17.23 17.51 17.04 17.81 Homoserine 18.29 17.81 18.02 17.75 18.2 17.53 17.85 17.49 17.66 17.7 18.23 17.61 17.84 17.7 17.62 17.98 18.01 17.98 17.45 17.68 17.58 17.83 17.44 17.57 17.9 17.37 17.4 17.7 17.47 17.57 Hypotaurine 18.29 22.37 22.75 19.99 19.38 17.72 19.17 20.26 22.8 22.46 17.56 22.13 20.75 21.15 19.64 17.5 17.03 20.93 19.69 19.39 22.79 21.48 20.1 20.4 17.21 19.91 20.83 20.79 19.57 Hypoxanthine 17.75 17.26 16.56 15.41 16.7 17.12 17.23 17.4 16.19 17.38 15.46 20.34 15.58 15.52 16.3 16.88 16.08 16.33 18.45 17.26 16.03 18.51 16.49 16.57 16.12 Inosine/Adenosine 20.44 18.17 16.16 18.01 19.89 18.17 19.92 16.66 18.67 16.42 21.75 18.16 20.97 19.64 19.35 18.11 17.09 Isoleucine/Leucine 19.45 19.54 19.92 20.19 19.91 18.96 18.59 19.71 19.24 19.13 20.63 18.95 19.62 20.36 19.92 19.75 19.26 19.76 19.98 19.2 19.4 19.22 19.73 20.49 19.98 19.69 18.57 18.87 19.31 19.05 Ketopentose-5-phosphate 16.42 16.97 13.81 16.72 15.7 16.23 16.52 16.04 17.34 14.86 16.47 18.98 15.78 18.61 15.26 17.32 15.82 16.81 17.4 14.87 17.5 15.53 17.02 Lactic acid 26.25 25.81 26.53 25.92 26.37 25.6 25.66 26.1 25.9 26.17 26.58 25.83 26.12 26 26.21 26.13 25.6 25.76 26.09 26.05 25.77 26.25 25.86 26.07 26.05 25.97 25.61 26.08 25.71 26.53 Lauric acid 17.68 16.2 15.59 16.03 16.89 16.18 15.13 14.58 16.7 15.78 17.76 16.77 16.28 16.79 16.41 16.05 15.84 16.49 17.05 15.64 16.7 16.74 16.15 16.21 16.67 16.48 15.58 15.99 17.11 Linoleic acid 19.57 16.52 17.68 19.48 18.64 20.37 19.5 20 19.38 19.3 18.59 19.16 18.62 18.67 21.44 19.59 19.49 17.25 19.28 19.73 19.37 18.9 16.6 19.29 18.82 19.43 19.02 20.01 19.2 19.8 Lysine 22.78 22.57 22.65 23.4 23.12 23.05 22.3 22.44 22.39 22.19 23.46 22.9 21.32 22.62 22.95 23.27 22.62 22.67 21.28 22.92 22.44 22.73 21.81 23.56 22.84 22.23 20.85 22.18 21.86 22.65 Maleic acid 14.15 13.62 14.98 13.49 13.53 13.19 14.25 12.87 14.04 13.04 14.76 14.28 14.12 13.3 12.65 13.1 14.62 14.9 13.26 14.93 12.78 Malic acid 22.69 22.5 21.99 22.39 21.99 22.11 23.35 22.88 22.86 22.73 22.52 22.17 22.8 21.74 21.49 22.19 23.41 23.16 22.05 23.18 22.86 22.72 22.9 21.96 21.66 21.71 23.23 22.65 22.43 23.22 Melezitose 15.55 18.59 15.89 15.76 17.25 16.05 17.17 21.7 18.93 18.34 17.85 17.04 17.07 23.28 19.96 17.14 19.74 19.03 15.32 18.72 18.54 18.19 18.86 14.47 18.73 18.22 18.24 Methionine 16.3 16.89 17.26 16.56 16.06 16.37 17.04 15.93 15.75 17.16 16.36 16.22 17.45 17.15 16.75 17.09 16.68 15.99 16.43 16.43 16.64 16.85 16.01 16.72 16.14 15.6 16.94 MSTFA artifact 20.76 20.37 20.47 20 20.32 20.45 20.35 20.03 20.11 20.19 20.86 20.41 19.72 20.42 20.52 20.47 20.58 20.07 20.18 20.01 20.54 20.27 20.06 20.05 20.77 20.4 20.72 20.13 20.29 19.68 Myoinositol 23.69 24.01 24.39 23.36 23.62 23.21 23.54 23.26 23.75 23.99 23.82 23.97 24.49 23.8 24.09 23.85 23.62 24.13 23.89 23.45 23.26 24.15 24.45 23.54 24.21 23.81 23.86 24.07 23.81 23.51 Myoinositol-2-phosphate 19.1 20.24 18.69 17.51 17.84 19.1 17.04 18.82 18.03 19.78 Myristic acid or Pentadecanol 20.39 20.24 19.62 19.88 19.79 19.46 19.72 19.27 19.38 19.46 20.05 19.54 19.68 19.38 19.62 19.76 19.69 19.66 18.93 19.37 19.81 19.85 19.4 19.59 19.65 19.31 19.21 19.33 19.38 19.49 N-Acetylglutamic acid 15 15.17 14.54 14.53 14.24 14.76 14.59 14.49 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 14.95 15.93 17.33 15.45 14.97 14.62 14.64 15.36 15.84 15.25 16.26 15.83 15.59 15.7 16.09 14.93 14.41 14.86 16.34 15.3 14.89 16.3 15.94 14.96 16.09 13.8 15.06 15.24 15.55 14.02 Nicotinamide 18.21 18.84 18.84 18.6 19.25 19.22 18.67 19.2 18.87 19.06 19.49 17.31 16.81 18.91 21.42 19.85 17.96 19.17 19.11 18.9 17.19 18.97 20.51 19.33 17.58 Nicotinic acid 15.39 16.74 18.95 16.71 16.84 16.29 16.19 17.39 15.77 Nonanoic acid 15.05 14.73 15.46 15.2 14.88 14.74 14.93 14.12 14.58 15.47 14.46 14.7 15.69 15.15 14.71 15.31 15.61 15.15 14.73 14.62 14.35 15 14.39 15.4 15.25 15.54 13.64 14.47 14.67 15.17 O-Methylphosphate 20.06 19.2 19.54 19.34 19.58 19.38 19.4 19.04 18.53 19.08 19.76 19.55 19.54 19.5 19.26 19.58 19.88 19.96 19.29 19.11 19.66 19.1 19.59 19.4 19.55 19.32 19.48 19.5 18.88 19.73 O-Phosphocolamine 20.86 19.4 19.37 19.19 19.41 20.44 19.52 18.69 19.04 19.98 19.52 19.72 19.46 18.64 17.1 18.95 20.2 18.89 18.55 18.24 19.52 21.47 19.15 20.08 18.98 19 19.65 19.21 17.3 19.15 Oleic acid 18.39 18.39 17.39 19.26 18.56 20.03 18.58 17.8 18.28 18.6 18.35 18 18.41 17.44 19 18.72 18.41 19.15 18.98 18.28 19.15 18.08 18.24 18.84 19.27 18.91 19.58 18.87 18.1 18.95 Ornithine 22.2 21.61 22.41 22.15 21.84 21.45 21.87 22.28 21.56 21.81 22.72 21.67 21.13 21.57 21.65 21.8 22.51 21.79 21.34 21.59 21.77 21.7 21.55 21.87 21.64 21.08 21.59 21.65 21.54 21.88 p-Hydroxyphenyllactic acid 15.38 15.48 15.69 15.23 14.13 14.78 Palmitic acid 25.14 24.32 24.44 24.3 24.65 24.56 24.78 24.48 24.5 24.59 24.86 24.52 24.74 24.12 24.64 24.66 24.63 24.76 24.28 24.55 24.44 24.82 24.4 24.69 24.48 24.32 24.58 24.64 24.44 24.45 Palmitoleic acid 18.17 17.09 18.36 17.86 17.56 17.4 16.62 18.16 16.79 17.81 18.05 17.8 18.38 16.63 18.04 17.21 17.17 17.57 16.97 17.27 17.88 17.43 17.26 16.07 Pantothenic acid 15.31 15.14 15.89 15.68 15.27 14.76 16.4 16.11 16.18 15.67 16.02 12.71 15.76 14.62 15.02 15.08 16.37 17.1 15.17 14.19 15.05 15.67 16.71 Pentitols 16.4 16.98 17.52 17.38 17.01 16.91 15.78 16.94 16.78 17.52 17.09 16.48 17.27 16.36 18.84 17.44 15.15 15.71 17.89 17.75 16.46 17.36 16.25 17.58 17.56 16.64 16.51 16.89 17.42 Pentonic acids 13.97 13.49 14.69 12.99 14.03 13.96 14.84 14.93 15.39 15.3 16.27 14.33 15.32 14.22 15.41 15.54 14.68 15.06 13.09 13.25 14.01 15.16 15.03 14.86 14.88 Phenylalanine 19.83 19.79 20.01 19.97 19.78 18.99 19.25 19.73 19.29 19.58 20.68 19.6 19.59 20.39 20.01 19.88 19.79 19.92 19.22 19.62 19.59 19.69 19.49 20.23 19.45 19.46 19.61 19.4 19.09 19.48 Phosphoric acid 27.18 27.1 27.03 27.08 27.12 26.99 26.96 27.07 26.82 26.86 27.31 26.95 27.03 27.22 27.12 27.08 27.26 27.07 26.97 27.04 27.29 26.93 27.03 27.03 27.17 27.3 27.04 26.98 26.9 26.71 possibly Malonic acid 13.85 14.82 13.74 15.07 13.92 13.31 13.33 13.56 14.3 14.19 14.33 14.38 14.87 13.15 13.86 13.54 13.74 12.91 13.86 14.15 13.29 14.75 13.46 13.18 13.8 14.53 Proline 19.49 20.3 20.27 20 19.38 19.3 19.28 19.26 18.85 20.96 20.03 19.89 20.12 20.38 20.15 19.41 19.01 19.28 19.37 19.38 19.57 19.61 20.21 19.63 18.97 19.03 18.9 19.21 Prunetin or similar isoflavone 16.08 16.02 16.14 14.91 13.13 15.1 15.36 15.42 16.47 16.18 15.05 15.14 14.86 15.04 14.99 15.5 16.18 15.11 15.54 15.7 14.81 15.12 15.72 15.02 14.93 15.16 15.33 15.56 15.32 Pseudouridine 15.92 15.43 13.79 13.64 15.49 15.9 15.74 15.04 Putrescine 18.03 18.03 20.31 17.79 17.37 16.34 16.22 16.45 16.5 16.07 17.47 19.09 18 18.05 17.25 16.98 17.47 16.64 15.55 16.52 16.98 20.27 19.47 16.72 17.32 17.14 17.55 16.06 16.3 17.03 Pyridine-2,6-dicarboxylic acid 16.12 15.21 16.03 15.94 16.11 16.05 11.8 14.69 15.67 15.02 13.88 Pyrophosphate 18.29 16.7 18.39 18.72 15.41 Pyrrole -2-carboxylic acid 15.47 16.45 16.33 14.99 15.36 16.81 14.99 15.23 15.68 15.38 18.67 18.63 16.24 14.52 17.2 17.46 16.18 15.4 15.49 17.92 16.23 15.84 Pyruvic acid 17.78 17.83 18.19 17.12 18.39 17.2 17.68 17.88 17.44 17.77 18.19 17.4 17.35 17.96 18.19 18.3 17.71 17.64 17.83 17.5 17.38 17.56 17.61 17.53 18.88 17.36 17.16 17.83 17.21 17.58 Serine 20.45 20.52 20.47 20.52 20.11 19.98 20.39 20.04 20.94 20.43 20.56 20.25 20.27 21.04 20.53 20.21 20.78 20.64 20.69 19.94 20.35 20.48 20.72 20.62 20.94 20.24 20.58 20.47 20.62 20.47 Serotonin 15.25 13.7 13.79 13.97 14.61 14.79 14.57 15.68 15.08 14.02 Siloxanes_R1 19.47 18.72 19.87 20.32 19.51 19.15 18.42 17.89 17.45 18.38 19.21 18.42 19.23 19.89 19.21 17.99 Siloxanes_R2 18.36 18.25 17.48 17.46 17.76 17.74 17.31 16.25 17.89 18.57 17.48 17.02 17.04 17.3 17.44 16.98 16.92 15.09 16.83 17.85 17.39 17.09 16.98 17.78 17.41 17.8 17.41 18.11 17 16.79 Siloxanes_R3 17.9 18 18.85 17.76 18.81 17.61 18.45 19.08 18.19 18.72 18.34 18.05 18.05 18.67 18.38 18.17 18.66 18.48 18.94 18.18 17.77 18.16 19.12 18.07 18.69 19.42 18.62 18.81 18.68 18.15 Siloxanes_R4 12.81 14.01 14.22 13.11 13.14 14.51 13.68 13.54 13.42 13.76 13.66 13.45 13.38 12.88 13.4 12.59 13.45 14.11 13.49 13.8 14.05 12.77 13.21 13.54 13.07 Siloxanes_R5 16.59 17.46 15.87 16.36 16.52 16.78 16.61 14.41 16.48 15.69 16.23 16.02 15.88 16.35 16.5 15.75 16.5 15.58 16.56 15.64 15.35 15.98 16.54 16.54 15.71 15.76 17.08 15.27 16.37 Siloxanes_R6 16 16.84 14.82 15.78 15.84 16.09 15.85 12.74 15.63 15.05 15.45 15.54 15.22 15.92 16.08 14.93 15.72 15.04 16.01 14.83 14.28 15.24 16.1 15.66 15.23 15.14 16.32 14.15 15.55 Siloxanes_R7 14.39 14.95 14.22 13.87 14.71 14.79 13.62 12.56 14.32 13.83 14.04 14.09 14.38 14.6 14.3 14.48 12.99 14.8 Siloxanes_R8 15.28 15.18 14.92 14.51 14.43 14.97 15.38 Siloxanes_R9 13.27 12.8 13.83 13.76 12.87 Siloxanes_R10 15.53 14.49 15.3 14.45 15.61 Siloxanes_R11 15.36 13.34 14.28 16.18 16.09 14.9 14.91 Siloxanes_R12 16.34 14.33 15.82 16.36 Spermidine 23.15 23.26 23.69 22.71 23.37 22.66 22.9 22.93 23.14 22.99 23.42 23.32 23.12 23.32 23.41 23.3 23.38 23.23 22.41 23.02 22.85 22.68 22.89 23.08 23.7 22.85 22.91 22.94 22.76 22.58 Spermine 16.98 17.07 18.42 14.54 16.51 15.83 15.92 15.57 17.33 16.88 17.49 18.61 18.04 18.63 15.76 17.85 17.99 15.51 18.67 16.56 16.92 18.61 Sphingosine 15.85 14.66 15.51 14.14 13.75 13.56 15.23 14.89 15.73 12.52 14.78 16.19 13.63 14.43 15.04 14.35 14.16 Squalene 20.55 20.05 19.45 20.1 20.3 20.38 20.13 19.87 20.13 20.23 21.07 17.91 18.96 20.91 21.04 20.73 20.31 20.57 20.52 20.29 20.07 18.33 19.17 20.22 20.39 20.35 20.81 20.72 20.28 20.08 Stearamide 16.7 14.59 15.54 14.91 15.17 15.51 15.54 14.65 16.12 14.93 Stearic acid 25.53 25.09 24.7 25.06 24.95 24.93 25.07 24.6 24.77 24.88 25.13 24.93 25.17 24.46 24.71 24.87 24.76 25.01 24.34 24.87 24.69 25.16 24.58 24.87 24.7 24.67 24.89 24.84 24.68 24.75 Succinic acid 24.03 23.77 24.26 23.58 23.61 22.93 23.43 23.3 23.73 23.74 24.43 23.88 24.06 23.62 22.81 23.31 23.52 23.61 23.53 23.66 23.35 24.33 24.02 23.65 22.86 23.4 24 23.69 23.64 23.64 Sucrose and similar disaccharides 14.39 14.93 15.09 14.2 13.37 13.73 14.63 14.92 15.41 14.62 14.51 15.02 15.79 13.87 16.2 14.23 16.49 15.07 15.94 15.61 15.22 14.96 15.02 14.76 15.32 14.09 14.33 14.05 14.65 15.99 Taurine 19.19 21.97 21.26 20.78 19.46 21.71 18.17 21.72 17.98 22.17 15.75 20.58 19.59 23.5 Tetradecanedioic acid 14.14 13.39 15.33 15.69 16.16 15.24 15.55 14.26 15.77 16.72 Threonic acid 18.03 17.55 18.81 17.81 18.06 17.62 17.69 17.71 17.8 18.33 18.45 18.04 18.42 18.26 17.08 18.24 17.67 17.81 18.23 17.63 17.93 18.88 17.35 17.94 17.53 17.09 17.56 17.82 18.28 Threonic acid/erythronic acid 15.52 16.59 15.25 13.99 15.62 16.34 17.01 15.59 14.94 15.49 15.14 14.48 15.93 15.53 15.17 15.63 14.22 13.93 15.8 15.13 Threonine 20.22 19.18 20.55 20.16 20.07 19.33 19.66 20.26 20.04 19.36 20.81 19 19.38 20.91 20.28 19.77 20.42 20.23 20.09 19.61 20.22 19.78 20.12 20.47 20.18 19.89 20.12 19.62 19.81 20.47 Tris 19.84 20.94 18.6 Trisaccharide 17.68 15.41 17.58 15.36 15.4 20.69 18.21 17.21 17.3 23.1 18.98 16.4 17.6 19.86 17.96 18.4 17.18 20.84 17.62 15.87 Tyrosine 20.07 19.35 19.74 20.38 19 19.81 19.71 20.87 19.79 19.46 20.89 19 18.98 19.47 20.18 19.53 19.8 19.89 19.33 19.25 20.14 19.54 19.43 20.59 19.41 18.85 19.58 19.51 18.97 20.18 Unknown-possibly propylene glycol 19.57 23.09 16.51 19.34 19.97 18.87 19.21 19.24 19.3 19.48 19.35 23.41 19.44 20.71 16.34 19.26 19.57 19.53 19.59 19.3 19.38 23.19 19.07 19.1 20.01 19.39 19.37 19.59 19.04 19.35 Uracil 14.53 13.68 14.73 15.55 14.32 14.48 13.21 14.62 14.03 14.37 14.09 13.9 13.92 14.62 14.29 14.1 14.23 14.68 14.97 14.2 14.35 13.85 15.22 13.64 14.83 14.48 14.61 Urea 24.7 24.12 24.98 24.13 24.51 23.87 24.86 24.57 24 24.07 25.44 24.25 23.46 24.07 24.38 24.54 25.01 24.35 24.05 23.83 24.66 23.93 24.52 24.17 24.68 24.27 24.17 24.22 23.99 24.65 Uric acid 20.54 18.32 19.13 18.31 19.3 19.4 17.75 16.09 18.11 17.92 19.22 17.83 17.04 18.44 18.58 17.97 17.99 18.33 17.79 19.41 15.25 19.73 17.79 20.12 17.4 19.39 17.69 18.18 17.02 17.29 Uridine 18.22 18.14 18.09 18.25 17.61 17.31 17.42 17.04 16.96 17.43 17.86 17.84 17.43 17.39 17.14 17.98 17.54 17.36 16.89 17.15 17.42 18.15 17.47 17.3 17.58 17.45 16.93 17.73 17.29 17.54 Uridine 5'-monophosphate 19.37 19.97 18 19.9 16.62 18.49 17.83 19.18 19.16 18.52 18.49 19.83 18.11 19.52 18.18 16.36 18.5 17.93 16.79 20.47 18.79 19.47 18.21 Valine 20.52 20.89 21.36 21.17 20.84 20.14 20.07 20.87 20.81 20.63 21.57 20.45 20.64 21.26 21.26 21.02 20.54 21.1 20.97 20.58 20.44 20.09 20.79 21.2 21.44 20.66 19.81 20.2 20.68 20.66 Xanthine 15.27 17.59 15.69 15.81 metabolite_name retention index quantified m/z PubChem ID KEGG ID CAS Fiehn_reten_index 1,4:3,6-Dianhydroglucitol 652-67-5 1167.59 1,5-Anhydroglucitol 154-58-5 1513.26 1-Dodecanol 112-53-8 1229.96 1-Eicosanol/Nonadecanoic acid 629-96-9 2019.91 2-Aminoadipic acid 542-32-5 1371.46 2-Aminoethanethiol/Glycylphenylalanine 60-23-1 2013.63 2-Deoxyglucose-6-phosphate 33068-19-8 1860.4 2-Hydroxybutyric acid 565-70-8 810.75 2-Hydroxyglutaric acid 13095-48-2 1231.75 2-Hydroxypyridine 142-08-5 745.01 3-Aminoisobutyric acid/beta-Alanine 107-95-9 1086.94 3-Phosphoglyceric acid 820-11-1 1465.43 5-alpha-Coprostanol or similar oxysterol 80-97-7 2830.27 5'-Deoxy-5'-(methylthio) adenosine 2457-80-9 2460.18 5-Hydroxylysine 1190-94-9 1657.22 6-Hydroxynicotinic acid 5006-66-6 1224.96 6-Methyluracil/Thymine 626-48-2 1072.61 Acetoacetate/2-Aminoisobutanoic acid 541-50-4 817.82 Adenine 73-24-5 1538.77 Adenosine/Inosine 58-61-7 2304.23 Adenosine-5-monophosphate 61-19-8 2730.8 Alanine 56-41-7 792.76 Aldopentoses 24259-59-4 1330.87 Allantoin 97-59-6 1543.9 alpha-Monopalmitin 542-44-9 2258.72 alpha-Monostearin 123-94-4 2447.71 alpha-Tocopherol 10191-41-0 2798.38 Aminomalonic acid 1068-84-4 1126.84 Arachidic acid/ 1-Heneicosanol 506-30-9 2118.78 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2048.47 Asparagine 70-47-3 1329.08 Aspartic acid 56-84-8 1176.34 Benzoic acid 65-85-0 920.81 beta-Hydroxybutyric acid 150-83-4 838.63 beta-Monopalmitin 23470-00-0 2225.07 beta-Monostearin 31566-31-1 2412.47 beta-Sitosterol 19044-06-5 3018.47 C10 hydrocarbon 730.65 C11 hydrocarbon 798.07 C12 hydrocarbon 895.39 C13 hydrocarbon 945.91 C14 Hydrocarbon 1030.84 C15 hydrocarbon 1152.73 C16 Hydrocarbon 1229.53 C17 hydrocarbon 1364.77 C19 hydrocarbon 1568.51 C20 Hydrocarbon 1676.63 C21 Hydrocarbon 1765.06 C22 hydrocarbon 1843.59 C23 Hydrocarbon 2012.38 C25 hydrocarbon 2220.65 Campesterol 474-62-4 2922.22 Carnitine 541-15-1 1388.51 Cholesterol 57-88-5 2820.77 Cholic acid or similar bile acid 81-25-4 2959.81 Cytindine-5'-monophosphate 63-37-6 1701.66 Decanoic acid 334-48-5 1119.19 Dehydroalanine (possibly from cysteine) 52-90-4 870.48 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1509.99 deuterated Myristic Acid (RTL std) 1496.04 Diethanolamine 111-42-2 1106.05 Dihydroxyacetone phosphate 62147-49-3 1402.36 Disaccharide 6138-23-4 2394.95 Docosahexaenoic acid 6217-54-5 2237.36 Erythritol/Theitol 149-32-6 1160.42 Erythronic acid 13752-84-6 1196.29 Ethanolamine 141-43-5 932.6 Flavonoid or short-chain cholesterol ester 480-18-2 2595.53 Fructose or similar ketohexose 57-48-7 1528.53 Fucosterol 17605-67-3 3035.41 Fumaric acid 110-17-8 1012.57 gamma-Aminobutyric acid 56-12-2 1188.6 gamma-Hydroxybutyric acid 502-85-2 905.39 gamma-Tocopherol 54-28-4 2661.08 Gluconic acid or similar sugar acid 526-95-4 1624.6 Glucose and other aldohexoses 50-99-7 1554.67 Glucose-6-phosphate or similar 3672-15-9 1988.04 Glutamic acid 56-86-0 1277.38 Glutamine 56-85-9 1436.16 Glutathione (reduced) 70-18-8 1847.29 Glyceric acid 473-81-4 989.61 Glycerol 56-81-5 937.41 Glycerol 1-phosphate 34363-28-5 1419.99 Glycine 56-40-6 969.83 Glyoxylic acid 563-96-2 715.62 Heptadecanoic acid/Octadecanol 506-12-7 1819.71 Hexanoic acid (and/or Glycolic acid) 142-62-1 772.48 Hexitols 50-70-4 1595.15 Hexosamine 7512-17-6 1742.33 Hexuronic acid 14982-50-4 1612.11 Homoserine 672-15-1 1326.19 Hypotaurine 300-84-5 1261.35 Hypoxanthine 68-94-0 1474.71 Inosine/Adenosine 58-63-9 2246.08 Isoleucine/Leucine 443-79-8 956.92 Ketopentose-5-phosphate 60802-29-1 1775.37 Lactic acid 79-33-4 760.97 Lauric acid 143-07-7 1315.62 Linoleic acid 60-33-3 1888.85 Lysine 56-87-1 1586.97 Maleic acid 110-16-7 967.66 Malic acid 617-48-1 1144.25 Melezitose 10030-67-8 3210.41 Methionine 63-68-3 1178.12 MSTFA artifact 995.54 Myoinositol 87-89-8 1755.24 Myoinositol-2-phosphate 103529-92-6 2087.84 Myristic acid or Pentadecanol 629-76-5 1516.96 N-Acetylglutamic acid 8/3/5817 1447.36 Nicotinamide 98-92-0 1149.5 Nicotinic acid 59-67-6 944.32 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 848.84 Nonanoic acid 112-05-0 1024.1 Oleic acid 112-80-1 1894.96 O-Methylphosphate 812-00-0 852.79 O-Phosphocolamine 1071-23-4 1444.31 Ornithine 70-26-8 1478.66 Palmitic acid 57-10-3 1719.32 Palmitoleic acid 373-49-9 1699.02 Pantothenic acid 137-08-6 1657.76 Pentitols 488-82-4 1359.57 Pentonic acids 4172-43-4 1429.78 Phenylalanine 63-91-2 1287.96 Phosphoric acid 7664-38-2 937.06 p-Hydroxyphenyllactic acid 6482-98-0 1564.65 possibly Malonic acid 1056.65 Proline 147-85-3 962.98 Prunetin or similar isoflavone 552-59-0 2539.05 Pseudouridine 1445-07-4 1999.55 Putrescine 110-60-1 1399.81 Pyridine-2,6-dicarboxylic acid 499-83-2 1396.8 Pyrophosphate 9/3/2466 1328.23 Pyrrole -2-carboxylic acid 634-97-9 1044.57 Pyruvic acid 127-17-3 754.14 Serine 56-45-1 1018.59 Serotonin 50-67-9 2190.52 Siloxanes_R1 704.98 Siloxanes_R2 814.29 Siloxanes_R3 840.65 Siloxanes_R4 874.36 Siloxanes_R5 1123.56 Siloxanes_R6 1285.87 Siloxanes_R7 1732.52 Siloxanes_R8 1870.39 Siloxanes_R9 1940.84 Siloxanes_R10 2004.66 Siloxanes_R11 2391.21 Siloxanes_R12 2511.67 Spermidine 124-20-9 1872.92 Spermine 71-44-3 2334.1 Sphingosine 123-78-4 2130.86 Squalene 111-02-4 2491.19 Stearamide 124-26-5 2120.44 Stearic acid 57-11-4 1920.69 Succinic acid 110-15-6 977.79 Sucrose and similar disaccharides 57-50-1 2295.8 Taurine 107-35-7 1336.36 Tetradecanedioic acid 821-38-5 1846.56 Threonic acid 12/4/3909 1213 Threonic acid/erythronic acid 55220-79-6 1035.58 Threonine 72-19-5 1042.92 Tris 1065.47 Trisaccharide 1109-28-0 3250.06 Tyrosine 60-18-4 1605.57 Unknown-possibly propylene glycol 717.8 Uracil 66-22-8 999.73 Urea 57-13-6 918.45 Uric acid 69-93-2 1771.45 Uridine 58-96-8 2170.86 Uridine 5'-monophosphate 3387-36-8 2512.96 Valine 72-18-4 886.36 Xanthine 69-89-6 1702.26