metabolite_name S1 S2 S3 S4 S5 S31 S32 S33 S34 S35 S6 S7 S8 S9 S10 S11 S12 S13 S14 S15 S21 S22 S23 S24 S25 S41 S42 S43 S44 S45 S16 S17 S18 S19 S20 S36 S37 S38 S39 S40 S26 S27 S28 S29 S30 S46 S47 S48 S49 S50 1,3-Dihydroxyacetone 16.75 20.6 20.36 16.18 14.5 15.78 16.06 18.76 18.28 16.41 13.89 16.38 16.38 16.41 16.12 17.06 17.32 18.33 1,4:3,6-Dianhydroglucitol 21.62 20.78 22.15 21.99 22.13 21.94 21.73 20.57 21.82 21.47 20.55 22.23 22.18 21.95 21.54 21.31 20.68 20.92 21.55 20.96 21.14 21.91 21.9 21.99 21.81 21.72 21.77 21 19.48 21.27 20.98 21.52 21.53 22.24 21 21.18 21.24 20.93 21.65 21.87 21.43 21.37 21.71 21.57 20.6 20.63 21.54 20.9 21.57 1,5-Anhydroglucitol 24.96 24.3 24.58 25.27 25.19 25.26 25.3 24.8 25.2 25 24.38 24.95 24.68 25.09 24.69 24.85 24.76 25.36 24.89 24.37 25.14 24.95 25.56 24.18 24.26 25.15 24.87 24.89 22.83 25.17 24.17 25 25.15 25.27 25.13 24.9 24.57 24.63 24.91 25.02 24.45 24.65 24.81 25.24 24.34 24.59 25.11 24.68 25.07 1-Dodecanol 17.72 17.13 18 19.33 19.36 18.8 19.03 18.87 17.63 17.03 17.37 18.8 19.39 19.6 18.43 18.34 18.99 17.94 16.45 17.17 17.4 19.23 19.9 18.78 18.95 18.92 16.99 17.7 17.15 17.45 17.6 19.28 18.83 18.41 19.11 18.59 18.52 17.57 17.2 18.21 19.18 18.26 17.97 18.87 18.91 17.55 1-Eicosanol/Nonadecanoic acid 17.69 17.7 17.87 18.67 18.47 18.09 18.48 17.04 17.91 19.49 18.55 18.58 18.2 17.78 18.87 17.53 17.33 17.56 18.03 18.6 15.35 16.84 18.94 18.34 18.56 18.16 18.4 18.82 17.17 20.18 17.66 17.9 19.05 18.14 18.36 2-Aminoadipic acid 22.51 21.99 19.9 22.16 22.27 22.56 22.2 22.09 22.28 22.43 22.44 21.84 22.16 22.56 22.57 21.8 21.99 22.1 22.17 22.11 21.89 21.84 22.44 22.46 22.28 22.48 22.06 21.81 22.13 20.68 22.35 21.25 22.01 22.37 22.48 21.88 22.26 21.88 21.51 22.32 22.54 21.81 22.28 22.14 22.24 21.25 21.76 22.34 19.11 22.32 2-Deoxyuridine 14.49 13.75 16.01 14.46 16.04 15 15.95 13.95 13.58 15.51 14.56 14.85 14.95 14.94 14.87 14.3 15.02 13.83 16.42 15.4 16.87 15.68 15.77 15.27 14.27 14.86 13.47 14.89 14.19 15.13 15.47 2-Ethylhexanoic acid 14.48 13.57 12.7 12.69 13.21 14 15.11 13.06 11.97 14.14 13.09 12.9 12.73 11.99 13.32 11.91 12.61 12.99 13.8 12.94 11.86 13.03 12.54 2-Hydroxybutyric acid 19.26 18.91 20.08 18.98 18.56 19.54 18.92 18.13 19.16 18.7 18.12 19.56 19.39 17.99 18.54 17.59 18.13 18.44 17.7 19.12 19.62 17.86 18.86 19.12 17.48 18.95 16.8 18.03 16.26 19.75 19.41 19.29 18.85 17.31 19.05 18.49 18.15 17.78 18.56 19.72 18.5 19.75 19.41 19.23 18.33 18.86 18.73 16.77 19.17 2-Hydroxyglutaric acid 18.17 17.09 18.38 18.29 18.71 17.69 18.18 18.01 17.03 17.69 17.79 18.12 18.08 17.69 17.64 17.46 17.22 16.55 17.27 17.35 17.11 18.05 18.24 17.52 18.14 17.03 17.5 18.32 18.03 17.83 17.24 17.31 18.4 16.84 17.68 18.07 17.46 17.48 17.89 18.09 2-Hydroxypyridine 19.33 17.93 19.22 17.99 18.31 18.49 19.23 19.32 19.56 18.69 18.58 17.82 17.88 18.05 18.63 17.91 18.3 19.07 18.1 18.32 17.8 17.38 18.29 18.67 18.58 19.25 18.26 18.7 19.23 19.05 18.89 18.21 17.86 18.78 18.84 18.84 18.23 18.34 18.19 17.98 19.06 17.97 17.97 19.2 18.89 2-Ketoisoleucine 23.91 22.71 23.23 24.43 24.57 24.06 24.09 23.88 24.25 24.23 23.2 23.59 24.85 24.53 23.76 23.29 23.51 24.28 24.39 23.4 23 23.32 23.81 24.53 23.93 23.9 24.37 24.17 22.86 23.8 23.32 23.1 24.44 24.41 23.79 23.41 23.84 24.05 24.1 24.37 23.31 23.17 24.24 24.21 22.99 22.96 23.83 24.18 24.2 2-Ketoleucine 16.18 15.29 16.84 17.22 17.4 16.35 16.31 15.94 16.75 17.31 13.98 16.87 16.1 15.82 15.94 16.59 17.36 17.15 17.67 17.15 15.62 16.31 15.37 16.7 16.25 17.28 16.78 15.97 15.73 15.95 16.43 16.92 15.29 16.68 14.73 15.79 15.83 15.76 17.84 2-Ketovaline 18.02 18.05 17.32 17.14 17.26 18.73 16.93 17.16 17.45 18.2 17.45 17.73 17.65 17.21 17.4 17.97 17.38 18.24 2-Phenylacetic acid 13.53 13.87 14.41 15.37 13.77 15.05 3-(3-Hydroxyphenyl)propionic acid 18.35 17.29 16.92 18.09 17.68 17.44 18.18 17.12 17.29 17.28 17.24 17.96 16.6 18.05 16.39 17.21 16.97 17.58 17.97 17.13 17.17 16.17 17.27 17.74 16.82 17.82 17.57 17.93 13.91 17.76 16.53 16.39 17.57 17.85 16.89 18.01 17.11 17.45 17.54 18.08 16.47 17.46 17.58 16.7 17.3 17.22 17.57 17.73 17.61 3-(4-Hydroxyphenyl)propionic acid 17.24 16.25 15.97 17.09 16.32 16.97 17.6 17.21 17.35 16.98 15.38 16.79 16.54 17 15.75 17.27 16.81 16.96 16.71 15.51 15.5 15.54 16.17 16.71 15.95 17.76 17.19 17.29 16.78 17.56 14.23 15.47 17.79 16.6 17.08 17.33 16.41 16.32 16.69 17.42 15.04 15.98 16.8 16.79 16.12 16.67 16.6 16.69 17.76 3-Aminoisobutyric acid/beta-Alanine 18.21 15.86 17.5 18.08 19.17 18.73 18.14 18.39 17.79 17.85 15.95 17.81 18.83 18.96 16.98 17.4 19.21 17.83 16.6 18 18.22 19.54 18.33 15.88 18.49 15.45 17.87 17.22 17.55 19.4 18.9 17.5 16.9 17.69 16.43 17.28 18.52 17.8 16.95 18.29 18.98 17.18 16.79 17.8 16.97 17.85 3-Indolelactic acid/Tryptophan 17.52 16.86 17.49 17.1 17.35 17.78 17.88 18.31 18.82 18.1 16.22 18.09 16.71 17.27 17.61 17.75 16.91 17.87 17.98 16.67 17.02 17.86 16.58 17.23 18.63 17.75 18.17 18.23 15.38 17.21 17.01 17.66 17.94 17.5 16.8 17.81 17.88 18.05 16.73 16.71 17.32 16.46 17.42 17.48 17.62 17.11 18.51 3-Nitrotyrosine, but more likely tryptophan 17.77 17.73 17.63 18.33 17.84 17.17 16.69 16.94 16.6 16.87 17 17.47 17.35 16.42 15.53 18.33 16.82 17.56 17.33 18.29 17.28 16.17 4-Hydroxymandelic acid 14.5 14.88 15.09 14.87 14.96 14.4 14.57 14.81 14.33 14.85 14.87 14.52 14.76 14.53 15.59 15.35 13.81 14.84 4-Hydroxyphenylacetic acid 17.13 17.99 17.4 18.82 18.2 15.84 17.62 17.1 15.49 18.07 18.17 16.86 16.42 17.6 16.69 16.79 15.16 17.88 17.2 17.43 18.57 18.6 16.97 18.17 17.44 18.54 17.36 16 16.39 18.49 16.11 18.21 17.22 17.02 18.41 4-Hydroxypyridine 19.17 18.65 18.85 18.93 16.8 18.61 17.46 16.02 19.09 18.17 16.62 18.08 16.82 16.24 15.95 17.5 18.14 16.8 17.92 5-alpha-Coprostanol or similar oxysterol 19.89 19.02 19.42 18.93 20.07 19.74 19.23 19.22 19.79 19.96 18.98 19.47 19.45 19.6 19.48 19.21 18.81 19.32 18.98 20.57 20.46 19.62 19.76 19.69 19.97 19.24 19.39 18.5 19.75 19.22 19.29 19.72 19.57 19.46 19.43 18.93 18.39 19.72 19.78 20.03 19.6 20.04 19.36 18.91 18.46 19.36 18.64 19.95 5-Hydroxylysine 15.01 15.14 13.2 14.91 13.58 14.67 13.76 6-Deoxyhexose 18.35 18.23 17.93 17.66 17.9 17.98 18.28 18.64 17.94 18.59 18.12 17.92 18.48 17.63 18.01 17.74 18.4 17.66 17.74 19.68 19.15 17.14 17.94 16.74 17.6 17.64 18.15 16.13 18.1 19.35 17.83 18.25 17.71 18.1 17.97 18.71 17.88 18.29 18.63 19.03 17.87 18.19 17.62 18.16 16.32 6-Hydroxynicotinic acid 16.06 13.6 13.46 15.67 14.91 15.86 15.09 14.63 14.05 12.8 14.3 14.79 16.44 15.39 14.47 12.76 14.27 14.45 15.96 14.78 14.5 13.74 13.79 15.34 14.76 15.17 14.93 15.22 13.69 14.81 14.23 15.27 15.66 15.24 Acetoacetate/2-Aminoisobutanoic acid 18.24 19.01 16.77 20.09 21.15 18.99 18.3 17.71 18.39 18.96 16.43 21.38 19.93 18.34 15.65 17.99 19.6 19.19 18.43 18.76 17.5 19.04 20.87 18.64 17.91 18.97 17.86 18.09 16.2 18.74 19.05 17.72 17.76 17.49 18.68 18.53 18.02 18.58 18.61 19.04 19.82 19.7 18.37 16.58 17.52 19.66 18.16 Acetylsalicylic acid/Salicylic acid 11.54 14.05 13.6 13.12 12.56 13.96 12.79 13.31 13.05 13.65 Adenosine/Inosine 14.79 14.9 17.13 14.89 16.76 15.89 14.84 15.74 Alanine 22.75 20.93 20.1 20.5 22.63 22.53 22.95 22.03 23.86 18.89 22.57 21.52 20.17 21.63 23.52 21.85 20.53 19.98 21.75 22.37 22.4 21.67 19.57 19.06 23.42 22.95 21.89 21.54 22.69 21.38 22.45 21.83 22.64 21.89 22.28 22.43 19.97 21.44 22.89 21.45 19.87 20.21 22.04 21.69 22.66 22.27 19.67 22.65 Aldopentoses 23.06 20.74 21.51 22.54 22.58 21.78 22.13 19.6 22.34 22.65 21.37 21.7 21.43 21.71 21.83 21.22 20.98 22.59 22.06 21.49 21.68 22.12 22.14 20.85 19.7 20.17 19.23 22.22 20.23 23 20.45 21.56 20.62 21.5 20.32 20.42 21.41 22.53 22.39 22.88 21.32 20.68 22.48 22.18 19.71 18.17 20.33 22.49 22.3 Alizarin 13.19 15.79 15.66 15.64 14.51 13.83 15.95 12.57 16.14 15.57 Allantoin 18.48 18.79 19.42 18.88 18.31 19.28 21.03 21.76 18.27 21.41 16.63 18.52 19.56 19.17 20.42 20.41 17.89 18.98 17.21 16.59 18.91 19.49 21.49 19.8 19.42 19.84 20.2 16.87 19.95 20.81 20.84 21.28 16.04 21.33 18.49 19.59 17.75 18.72 19.32 21.12 16.75 20.1 alpha Ketoglutaric acid 22.48 18.88 20.34 20.59 22.06 21.03 21.29 20.48 21.45 22.29 20.25 21.57 18.64 21 20.14 20.62 19.9 20.39 19.15 21.5 20.28 20.19 21.84 20.55 17.41 21.4 20.16 20.31 16.12 22.54 17.61 19.82 21.03 20.95 20.45 20.78 19.14 20.1 20.74 22.34 17.11 19.65 19.68 20.72 19.71 20.2 21.38 19.56 22.09 alpha-Monopalmitin 23.79 23.24 23.57 24.16 24.37 24.39 23.74 24.01 23.83 23.75 22.94 23.58 24.33 24.17 24.13 23.81 23.67 24.87 24.31 23.7 24.95 23.61 24.21 24.28 24.17 24.17 24.05 23.9 24.98 23.85 24.97 23.56 24.1 24.33 24.13 24.07 23.77 24.18 24.43 23.88 25.18 23.35 24.01 24.21 24.44 23.59 23.94 24.25 23.77 alpha-Monostearin 26.23 25.72 26 26.59 26.56 26.84 26.11 26.4 26.2 26.05 25.37 26.03 26.57 26.55 26.47 26.33 26.18 26.03 26.77 25.85 26.4 26.34 26.69 26.52 26.44 26.57 26.53 26.29 26.12 26.12 27.09 26.22 26.4 26.56 26.4 26.34 26.3 26.69 26.7 26.29 26.43 25.92 26.41 26.71 26.68 26.12 26.34 26.75 26.16 alpha-Tocopherol 19.87 20.65 20.85 21.33 21.39 20.55 20.34 21.18 21.35 19.91 19.39 20.76 20.75 20.95 21.13 20.78 20.71 21.31 21.4 20.98 20.07 19.75 20.81 20.76 21.16 20.81 21.22 21.25 15.02 20.27 17.99 20.68 20.49 20.62 21.33 21.22 20.75 20.37 21.24 20.05 19.96 20.84 21.54 20.62 19.86 20.5 20.83 20.86 21.64 Aminomalonic acid 22.13 18.89 20.99 20.55 21.41 22.18 22.8 22.71 22.44 21.89 19.39 21.48 20.88 22.16 22.17 21.12 20.74 20.07 21.67 20.99 21.42 19.11 22.61 21.81 20.68 22.41 19.12 21.33 21.23 22.08 22.23 19.96 21.65 22.49 20.37 19.2 20.71 22.19 21.76 22.61 20.29 22.27 Arachidic acid/ 1-Heneicosanol 18.49 18.28 18.43 18.76 19.14 18.1 17.76 18.4 18.69 18.12 17.11 18.65 18.48 18.7 17.59 17.5 17.96 18.81 17.52 19.12 19.23 18.69 17.33 17.42 18.73 17.83 18.86 17.9 17.27 17.74 18.88 18.36 18.91 17.9 17.78 17.68 18.34 17.76 19.04 18.57 19.4 17.92 18.7 18.42 18.02 17.29 18.62 17.43 17.88 Arachidonic acid (also Eicosapentaenoic acid) 23.25 22.85 22.95 23.54 24.03 23.55 23.27 23.56 23.64 23.07 22.79 23.22 22.8 23.17 23.58 23.77 23.61 23.28 23.17 23.24 22.05 22.14 22.85 23.04 22.98 23.52 23.67 23.79 19.96 23.81 20.82 22.91 22.95 23.42 23.65 24 23.48 23.23 23.72 23.39 20.48 22.48 23.78 22.86 22.57 22.99 23.82 23.15 23.64 Arginine 18.97 18.81 15.85 16.37 17.96 20.06 20.03 19.95 17.96 15.58 18.28 19.27 20.06 19.67 18.2 16.76 18.48 15.94 19.64 18.74 19.32 19.63 17.41 18.24 18.01 18.93 20.41 19.05 18.01 19.35 18.9 16.66 15.93 15.94 17.12 20.05 20.03 17.03 19.49 Asparagine 19.15 16.06 18.73 18.57 19.62 19.33 18.78 18.57 18.31 20.31 18.7 15.69 17.08 17.44 18.13 15.94 19.9 19.77 17.72 19.37 17.02 17.83 15.46 18.34 18.82 18.94 18.15 17.42 19.57 15.62 15.44 17.43 18.4 20.49 18.14 19.25 Aspartic acid 16.25 16.4 15.58 14.79 15.89 16.77 16.24 16.27 15.03 16.89 16.24 16.18 16.32 16.71 15.36 15.23 15.92 15.93 16.07 17.89 16.84 15.83 14.76 16.96 16.41 16.09 16.72 16.65 15.64 15.71 16.37 16.99 15.34 15.22 15.53 16.5 15.09 15.13 15.84 16.83 14.77 17.04 17.05 17.15 Azelaic acid 24.85 23.12 24.16 25.05 25.67 25.22 25.2 24.8 25.14 25.11 23.56 24.65 25.06 25.39 25.35 24.45 24.47 24.89 24.58 23.69 24.5 24.57 24.42 25.17 23.92 24.72 25.33 25.02 22.74 24.81 23.75 24.08 24.73 25.31 24.72 24.82 24.67 24.5 24.95 25.27 23.49 23.72 25.08 25.16 24.4 24.07 24.75 24.66 24.95 Benzoic acid 20.62 19.73 20.24 20.28 20.42 20.82 20.3 20.19 20.66 20.5 19.96 20.5 20.81 20.59 20.13 20.03 19.96 22.32 20.18 20.03 20.82 20.65 20.59 20.47 20.22 20.39 20.68 20.08 21.51 20.22 20.29 20.44 20.42 20.69 20.26 20.23 19.9 20.33 20.42 20.66 20.68 20.19 20.36 20.68 22.92 21.05 20.65 20.25 20.44 beta-Hydroxybutyric acid 25.3 24.69 24.14 25.65 26.04 25.84 24.44 23.49 24.52 24.56 23.49 23.95 26.9 25.28 25.34 24.43 25.19 25.35 24.28 24.44 23.78 22.98 25.05 26.05 24.36 24.11 23.4 25.19 22.99 24.18 23.76 25.09 25.19 23.58 24.59 24.52 25.14 24.26 25.45 24.88 23.65 24 25.77 25.73 24.67 25.03 24.05 24.47 24.69 beta-Monopalmitin 20.26 19.23 19.87 20.72 21.15 20.54 20.2 20.42 20.24 20.1 19.41 19.7 20.07 20.32 20.45 20.65 19.97 21.19 20.74 20.05 21.09 19.14 20.42 20.82 20.36 20.45 20.53 20.39 21.47 20.66 20.78 19.71 20.18 20.45 20.43 20.53 20.37 20.51 20.89 20.05 21.27 19.36 20.51 20.02 20.59 19.56 20.11 20.62 20.41 beta-Monostearin 22.52 22.1 22.21 23.25 23.56 23.32 22.36 22.99 22.59 22.54 21.71 22.44 22.99 23.06 23.13 22.9 22.5 24.07 23.47 22.22 23.97 22.26 23.16 23.21 23.19 23.16 23.28 22.68 24.66 22.55 23.8 22.44 23.01 23.22 23.05 22.83 22.61 23.3 23.46 22.59 24.17 22.12 23.04 22.96 23.38 22.41 22.75 23.31 22.55 beta-Sitosterol 21.19 21.01 21.47 21.22 21.76 21.3 21.08 21.29 21.7 21.42 20.75 21.74 21.05 20.98 21.3 20.68 20.75 21.04 21.42 21.72 21.81 20.85 21.22 20.85 21.9 21.54 21.14 20.54 18.99 21.19 21.38 21.02 20.7 21.63 21.16 21.22 20.7 19.92 21.6 21.3 21.82 21.27 21.73 20.98 20.47 20.56 20.61 20.85 22.22 Butyro-1,4-lactam 12.95 13.6 13.34 14.17 18.57 14.46 14.02 19.53 13.71 13.11 14.32 14.18 14.69 14.47 14.02 13.35 13.44 16.21 17.72 17.27 13.73 13.67 13.6 13.85 13.28 15.04 17.7 14.29 14.03 C10 hydrocarbon 15.36 16.42 15.21 16.58 16.72 16.02 14.91 16.49 16.14 15.23 15.35 15.17 15.59 16.6 14.79 15 16.22 16.15 16.84 16.5 16.09 15.84 15.15 16.71 14.99 15.47 15.36 16.91 16.75 15 16.95 15.7 15.2 15.34 15.19 15.47 16.51 16.64 15.14 15.72 16.72 16.64 14.8 15.61 15.3 15.07 15.32 15.39 C11 hydrocarbon 16.65 16.79 16.96 17.22 17.27 17.42 17.89 16.39 17.42 17.16 17.44 17.13 15.95 17.64 12.51 17.18 17.16 16.98 17.44 17.84 12.36 C12 hydrocarbon 16.54 15.44 15.61 15.74 16.59 15.1 16.63 14.72 15.46 16.43 14.97 15.51 16.08 16.03 16.03 15.94 15.46 15.85 16.7 15.61 14.68 15.44 15.01 14.94 14.84 15.18 16.1 14.81 15.11 15.59 14.87 14.97 16.49 15.92 15.18 16.38 15.6 14.02 15.33 15.11 15.35 15.74 14.74 16.29 C13 hydrocarbon 19.16 18.55 18.58 19.37 20.36 18.23 17.82 18.84 18.82 17.38 18.97 18.98 18.21 18.09 17.9 19.03 18.77 19.33 18.82 18.33 18.19 18.8 19.92 18.42 18.46 19.02 18.28 18.3 17.7 17.8 18.16 19.1 19.89 18.53 18.42 18.72 17.84 18.14 17.54 19.19 C14 Hydrocarbon 15.3 14.26 14.45 14.49 14.39 14.98 15.01 14.38 13.47 14.9 14.67 13.54 14.58 15.21 15.13 14.41 13.73 14.8 15.01 14.66 14.08 15.81 15.22 14.52 14.47 14.26 13.92 14.05 14.82 14.05 16.68 14.94 14.85 14.98 14.5 14.56 13.66 14.45 15 16.08 15.04 14.97 14.71 14.24 13.97 C15 hydrocarbon 19.2 18.55 18.54 18.75 18.77 18.91 19.03 18.67 17.59 18.78 18.74 18.05 18.57 19.29 18.72 18.44 18.34 17.91 19.23 18.41 18.26 17.9 18.97 18.84 18.76 18.7 18.75 18.63 18.4 18.72 18.75 18.42 18.9 18.83 18.9 18.66 18.64 17.97 17.82 18.57 19.07 18.16 18.43 18.57 18.61 18.54 18.15 18.55 17.89 18.84 C16 Hydrocarbon 16.79 15.91 16.08 16.1 16.39 16.48 15.65 16.71 17 16.16 16.83 16.69 16.47 16.04 16.87 16.58 16.32 17.06 16.2 16.55 16.17 17.32 16.78 15.7 16.28 16.19 16.62 17.41 15.98 15.98 16.78 C17 hydrocarbon 15.53 15.39 16.11 16.45 15.85 15.52 15.99 14.71 16.34 14.88 14.03 15.42 17.56 16.54 15.8 15.6 16.88 15.12 16.27 15.45 15.21 16.55 16.03 15.39 16.2 15.29 15.61 16.03 15.77 15.88 16.78 15.56 15.84 15.9 15.92 15.67 16.57 15.57 15.94 16.09 16 15.44 15.84 14.25 15.92 C20 Hydrocarbon 15.37 15.67 14.6 15.14 16.03 16.21 C21 Hydrocarbon 16.96 17 18.4 18.11 18.1 17.74 18.61 18.08 17.43 17.21 17.36 18.53 16.71 17 C22 hydrocarbon 21.2 16.92 16.45 17.08 15.66 16.4 C23 Hydrocarbon 16.09 15.47 15.31 15.12 14.61 14.75 14.21 16.08 14.24 15.7 15.69 15.87 15.17 16.32 15.73 15.39 15.18 16.58 14.49 15.03 15.34 C25 hydrocarbon 15.82 15.5 16.93 15.18 15.77 16.04 16.22 15.72 16.39 15.51 15.82 15.81 15.88 16.4 15.73 15.4 15.89 15.67 14.78 14.8 16.93 Campesterol 23.68 23.02 23.22 23.61 23.89 23.9 23.57 23.45 23.66 23.8 22.32 23.86 23.71 23.39 23.58 23.02 23.07 23.46 23.51 24.34 23.43 23.14 23.74 23.5 24.18 23.56 23.23 22.93 21.37 23.65 22.86 22.96 23.23 23.63 23.42 23.43 22.95 22.12 24.04 23.74 23.55 23.11 23.86 23.51 22.93 22.61 23.08 23 24.08 Carnitine 14.23 14.94 15 14.61 14.69 14.91 15.39 15.74 14.64 14.84 15.24 14.95 15.63 14.6 14.53 14.75 Cholesterol 27.37 27.15 27.34 27.67 27.62 27.58 27.41 27.46 25.41 27.74 27.46 26.73 27.5 27.53 27.56 27.48 27.37 27.39 27.45 27.3 27.77 27.37 27.25 27.73 27.51 27.65 27.57 27.55 27.36 26.09 27.53 26.79 27.24 27.4 27.64 27.52 27.43 27.33 27.13 27.7 27.45 27.31 27.29 27.54 27.59 27.29 27.21 27.54 27.3 26.96 Cholic acid or similar bile acid 15.67 16.86 17.73 17.31 16.86 18.62 18.07 18 17.39 17.67 16.25 17.85 16.33 Citric acid/isocitric acid 24.06 21.91 23.51 23.26 23.72 24.04 23.97 23.54 23.68 24.55 23.16 23.39 22.41 23.5 23.46 23.78 23.14 23.29 23.36 23.5 23.99 23.84 23.15 22.83 21.25 23.97 23.28 23.22 20.81 24.41 22.81 23.97 23.23 23.67 23.28 23.85 22.86 23.13 23.4 24.57 22.23 23.67 23.02 23.39 23.14 23.46 23.79 23.29 23.87 Creatinine 19.85 18.95 19.95 19.84 19.95 19.76 20.07 20.83 19.81 21.37 19.7 20.6 19.2 21.39 20.82 20.38 20.32 20.9 20.49 19.68 19.04 20.67 19.71 20.71 20.35 20.5 20.5 20.13 19.18 18.98 20.81 21.07 21.68 19.81 19.78 20.25 19.75 19.98 Cystine 19.51 18.96 17.48 19.01 13.28 14.11 18.43 18.42 14.12 16.09 14.73 17.79 14.88 18.85 17.81 17.57 19.79 18.01 18.42 Decanoic acid 18.96 18.06 19.3 19.14 19.61 19.02 19.73 18.14 19 18.64 17.85 19.47 19.63 19.69 19.07 19.11 18.35 18.53 18.97 18.27 18.16 18.73 19 19.4 19.69 19.41 19.5 18.71 17.23 18.44 18.18 18.56 18.68 19.51 18.65 18.89 18.84 18.88 19.11 19 18.42 18.45 18.93 18.76 18.12 18.16 19.44 19.46 19.04 Dehydroalanine (possibly from cysteine) 16.51 16.22 15.6 16.76 13.93 15.35 14.74 14.94 15.96 15.73 16.72 14.08 15.78 16.4 15.89 Dehydroascorbic acid (possibly alpha-ketoglutarate) 19.4 18.23 14.9 18.55 18.89 19.75 17.99 17.74 18.92 deuterated Myristic Acid (RTL std) 24.02 23.64 23.83 23.75 23.82 24.15 23.78 23.5 23.91 23.88 23.3 23.87 23.94 23.99 23.51 23.53 23.49 23.74 23.67 23.36 24.14 23.95 23.88 23.82 23.65 23.78 23.7 23.6 22.1 23.89 23.12 23.92 23.75 23.97 23.73 23.51 23.37 23.34 23.67 24.06 23.85 23.84 23.61 23.81 23.11 23.22 23.57 23.4 23.82 Diethanolamine 15.23 15.49 14.91 13.74 14.86 12.82 15.41 15.03 14.04 14.69 14.11 14.93 13.7 15.36 15.75 15.34 14.83 15.06 15.27 15.06 13.4 14.05 15.06 15.49 15.33 14.08 14.51 14.98 14.68 15.13 14.43 14.14 14.61 14.21 Disaccharide 18.7 14.06 15.75 15.21 15.51 16.16 16.01 16.22 15.43 15.67 14.28 16.24 14.88 14.85 15.64 15.9 14.33 15.52 15.58 16.1 14.12 15.46 15.38 15.53 14.91 17.25 16.2 15.2 12.92 16.56 15.48 14.3 14.67 15.78 15.92 15.49 14.74 14.59 14.77 16.49 13.69 15.2 14.76 14.41 14.41 15.3 15.58 15.43 16.33 Docosahexaenoic acid 21.88 22.05 21.47 21.98 22.65 22.73 21.75 22.56 22.68 21.79 21.66 22.23 21.55 21.97 22.73 22.25 22.65 21.99 22.02 22.58 20.95 20.67 21.04 20.44 21.51 22.11 22.68 22.84 18.48 22.38 19.84 21.2 21.78 22.46 22.78 22.84 22.26 21.79 22.62 21.99 19.4 21.35 22.32 21.59 21.47 22.08 22.83 21.77 22.53 Docosanoic acid 13.19 14.11 14.48 15.81 15.65 14.29 15.21 17.11 12.27 15.97 13.08 14.56 15.04 17.01 14.82 15.18 15.54 14.92 15.88 16.17 14.34 15.19 14.48 16.02 15.52 16.05 15.41 14.88 15.48 14.29 14.42 13.76 14.74 13.7 14.28 17.83 14.49 17.41 Eicosapentaenoic acid 18.86 18.74 18.72 18.55 19.35 19.16 19.45 19.15 19.35 19.08 18.95 19.06 19.23 19.48 19.86 19.48 19.86 18.9 19.11 19.42 20.95 19.73 18.56 18.43 19.19 19.06 20.24 19.81 19.71 20.27 18.93 18.65 19.22 18.56 18.41 19.17 20.05 19.58 20.14 Erythritol/Theitol 19.48 18.69 19.13 18.68 19.01 19.04 19.44 18.84 19.04 19.04 18.51 19.37 18.36 19.35 18.26 18.89 18.19 18.47 18.14 18.15 19.61 18.75 18.95 18.78 17.95 19.32 18.71 18.57 16.31 19.25 18.95 19.55 18.6 19.24 18.71 18.98 18.5 17.89 18.72 19.15 18.7 19.08 18.4 18.68 18.25 18.65 18.93 18.21 18.93 Erythronic acid 18.84 16.87 18.4 18.2 18.32 18.34 19.1 18.39 18.64 18.9 17.83 18.65 17.68 18.43 17.99 18.22 17.84 18.06 18.03 17.74 18.41 18.67 18.86 18.27 16.4 18.69 18.19 18.06 17.47 18.57 17.71 18.57 17.86 18.57 18.07 18.5 17.89 17.72 18.14 19.03 17.16 18.45 17.9 18.2 17.67 18.2 18.33 17.91 18.69 Ethanolamine 17.55 19.86 19.02 18.77 18.27 19.88 19.33 20.18 18.75 19.73 18.87 19.92 19.16 19.21 19.54 19.28 20.22 18.42 18.97 19.58 17.81 19.35 18.02 18.23 21.54 19.98 19.55 20.59 19.63 19.03 18.62 19.67 18.15 19.64 19.57 18.08 18.11 19.1 18.75 18.93 19.97 18.13 19.47 Flavonoid or short-chain cholesterol ester 17.98 17.67 17.92 18.93 18.27 18.55 19.09 18.71 18.6 18.86 17.73 16.49 17.19 17.99 17.81 18.25 18.77 19.16 18.11 18.39 18.75 17.7 16.94 18.56 17.81 18.48 18.62 19.5 16.18 18.26 17.37 17.16 17.35 18.12 17.94 19.01 18.95 18.71 19.23 17.12 17.58 16.5 18.05 18 16.61 18.68 19.42 18.8 19 Fructose or similar ketohexose 21.63 20.67 20.79 20.83 20.96 20.59 22.18 21.14 22.06 20.22 19.92 21.01 20.87 20.44 21.41 21.29 21.74 20.43 20.47 19.99 19.94 20.59 20.43 20.63 20.44 21.81 21.68 20.88 17.11 21.47 19.55 20.79 20.77 21.12 21.75 21.5 20.88 20.57 20.59 21.36 19.46 20.74 20.62 20.96 21.04 21.64 21.43 20.52 21.34 Fructose-6-phosphate 13.77 12.28 13.27 14.06 15.59 15.3 14.04 12.77 12.89 14.9 Fucosterol 17 16.59 16.99 17.05 17.43 16.76 16.8 16.67 17.42 17.29 16.38 18.03 16.53 16.55 17.68 16.89 16.45 17.03 17.37 18.04 16.43 17.26 17.64 16.61 17.55 16.81 14.64 17.38 17.92 16.84 15.92 16.83 17 17.32 18.14 13.74 17.82 16.71 17.71 17.15 14.48 15.67 16.89 16.4 18.21 Fumaric acid 19.32 18.17 18.46 19.44 17.8 13.84 17.48 17.77 18.59 15.85 18.33 18.83 16.89 17.31 16.39 18.94 16.64 17.34 16.88 gamma-Hydroxybutyric acid 17.71 16.87 17.72 18.31 18.21 17.04 17.45 17.32 18.35 16.15 17.21 17.44 18.71 18.17 16.5 17.38 17.45 17.45 17.51 17.75 18.16 16.24 17.8 18.2 16.93 17.22 17.5 17.98 15.65 15.41 18.08 17.39 18.06 17.69 16.82 17.58 17.99 17.52 17.18 15.74 17.01 16.98 17.66 16.98 16.81 17.52 18.37 17.28 18.19 gamma-Tocopherol 12.58 13.25 15.22 14.49 14.17 14.17 15.09 15.99 15.5 13.37 14.88 13.93 13.23 14.13 13.75 14.28 14.09 14.5 14.83 15.48 15.24 14.67 15.6 15.1 15.3 14.06 14.02 14.04 14.7 14.8 14.96 15.04 14.32 12.94 13.52 14.57 14.48 15.49 14.57 14.72 16.41 15.16 13.59 13.37 15.57 Gluconic acid or similar sugar acid 19.11 17.18 19.43 18.95 19.13 19.79 24.78 24.17 19.54 18.47 19.25 18.31 17.83 18.83 19.93 18.56 17.65 18.46 19.14 17.95 19.35 17.91 18.84 18.54 17.84 18.65 17.75 18.36 22.38 18.37 18.61 18.61 18.42 17.98 19.01 24.54 24.32 19.19 18.12 18.7 18.3 18.92 18.86 17.5 19.12 17.7 24.61 18.62 19.79 Glucose and other aldohexoses 27.19 26.93 26.84 27.12 27.24 26.58 27.05 26.76 27.21 27.08 26.72 26.88 26.89 27.05 26.76 26.84 26.69 27.13 27.09 26.89 26.91 26.84 27.14 26.92 26.78 26.94 26.82 26.93 26.8 27.02 27.02 26.81 26.78 26.99 27.03 26.8 26.77 26.93 26.81 26.67 26.9 26.63 26.84 27 26.84 26.82 27.01 27.16 27.23 Glucose-6-phosphate or similar 14.65 17.05 17.63 16.74 17.82 16.94 15.34 16.58 17.08 16.92 16.89 18.38 16.95 15.88 15.89 17.68 14.86 15.34 17.34 15.24 15.01 16.53 15.7 16.91 14.15 15.04 17.57 15.59 16.28 16.98 16.61 15.29 16.05 17.1 Glutamic acid 20.76 17.14 19.65 20.14 19.91 20.48 20.05 20.39 20.05 21.05 18.36 21.15 20.3 20.25 20.26 20.24 19.96 19.55 18.81 19.78 20.56 20.86 20.42 19.99 18.35 20.93 20.87 20.09 17.44 20.72 19.51 20.01 19.91 20.95 19.64 19.29 19.63 18.56 19.56 20.7 19.17 18.92 20.04 20.2 19.39 19.59 19.67 18.14 20.62 Glutamine 24.99 21.15 24.5 21.13 22.59 25.02 25.03 25.24 25.4 24.59 16.7 24.63 21.42 20.57 24.98 25.21 25.27 21.3 23.41 22.94 24.98 22.91 21.51 19.58 21.61 25.35 25.52 25.18 16.79 24.98 23.32 24.76 21.92 25.07 25.02 24.85 24.78 20.89 25.08 24.73 21.28 22.88 21.56 23.66 24.2 25.13 24.92 19.76 25.27 Glutaric acid 16.24 16.5 17.17 17.9 16.79 17.22 16.84 17.3 14.94 15.67 17.07 17.49 16.9 16.51 16.09 16.97 16.22 16.34 17.17 17.4 16.82 16.59 16.59 16.36 16 17.7 14.8 17.02 16.29 16.71 17.49 Glyceric acid 20.61 18.44 20.71 20.57 20.38 20.8 20.42 20.27 20.65 20.25 19.78 20.67 20.79 20.73 20.31 20.22 19.91 20.48 20.2 19.84 20.51 20.96 20.91 20.51 19.15 20.21 20.38 20.41 17.96 20.22 20.15 20.75 20.47 20.85 19.7 20.31 20.08 19.9 20.43 20.38 20.26 20.4 20.48 20.86 19.35 19.79 20.51 19.88 20.2 Glycerol 26.19 25.38 25.49 25.91 26.12 26.21 25.35 25.8 25.97 26.45 25.22 25.88 26.13 26.02 25.65 25.68 25.61 26.04 25.93 25.94 25.88 25.64 26.18 25.7 25.21 25.2 26.1 26.14 24.96 25.66 25.33 25.82 25.86 25.9 25.63 25.89 25.74 25.43 26.15 25.72 25.74 25.34 25.99 25.82 25.62 25.61 26 25.77 26.02 Glycerol 1-phosphate 23.44 21.04 23.44 23.31 23.43 23.46 23.81 23.51 23.92 22.81 23.18 22.93 23.73 22.9 23.6 23.34 24.09 23.79 24.25 23.13 22.68 22.92 22.04 22.28 20.08 23.09 23.22 23.92 19.23 23.58 22.36 23.59 23.41 23.53 23.22 23.64 23.7 23.93 24.05 22.98 20.69 23.52 23.24 23.1 22.63 23.59 23.86 24.36 23.58 Glycine 24.32 21.52 23.39 23.56 23.31 24.36 23.84 23.88 23.78 23.72 22.74 23.06 23.57 23.66 23.3 23.87 22.67 23.8 23.49 23.5 23.38 22.91 23.54 23.26 21.96 23.33 22.34 22.07 22.42 23.87 22.75 23.17 23.9 24.08 23.51 23.45 23.49 23.64 23.2 24.19 22.2 23.01 23.82 24.01 23.65 23.68 24.03 23.66 23.71 Glycolic acid 16.2 16.54 16.7 19.65 15.94 16.07 19.42 19.13 15.98 17.89 19.01 17.09 19.42 19.59 19.24 19.68 18.95 19.58 17.47 15.89 18.05 17.26 19.74 17.62 19.17 15.55 19.42 15.37 20.1 17.12 19.28 19.14 19.07 19.02 16.55 16.01 16.4 19.8 19.18 16.28 19.16 19.12 17.19 18.9 16.78 Glyoxylic acid 17.96 16.95 16.53 19.1 15.06 16.39 16.91 18.16 17.39 16.64 16.98 16.07 19.61 15.78 16.34 18.58 Guanine 16.86 17.73 15.7 17.36 16.09 15.5 16.5 17.36 17.86 17.64 17.54 Guanosine 15.52 19.46 17.45 16.51 18.52 14.51 15.3 19.58 18.08 18.48 18.5 Heptadecanoic acid/Octadecanol 20.28 19.58 19.62 20.11 20.42 20.13 20.1 19.55 19.93 20.12 18.7 19.51 20.08 19.93 19.77 19.76 19.69 20.16 19.78 20.22 20.16 19.65 19.63 19.48 19.88 19.87 20.07 20.09 18.05 20.18 19.85 19.48 19.92 19.82 19.86 20 19.55 19.41 20.01 20.27 20 19.28 20.06 19.82 19.62 19.57 20.24 19.37 20.14 Hexanoic acid (and/or Glycolic acid) 15.11 16.39 14.83 17.89 16.28 14.33 15.49 14.8 14.16 16.24 16.52 16.21 14.72 Hexitols 21.73 20.44 21.48 21.61 21.41 21.44 21.33 21.56 21.55 22.19 20.79 21.83 21.35 21.65 20.84 21.09 21.15 21.31 21.01 20.78 21.41 21.16 21.36 21.71 19.92 21.93 21.46 21.01 18.22 21.82 20.51 21.12 22.34 21.98 21.02 21.33 20.89 21.1 20.85 21.95 20.55 21.5 21.34 20.86 20.34 21.06 21.6 20.85 21.59 Hexosamine 19.62 19.8 19.97 20.17 14.54 19.87 19.28 19.55 19.24 20.49 19.34 19.58 19.56 19.74 18.95 18.97 20.17 20.36 Hexuronic acid 17.01 15.19 17.32 17.42 16.7 16.82 18.36 17.98 17.9 16.84 15.43 18.1 16.97 17.34 16.51 17.27 16.71 16.75 16.38 16.25 16.1 17.39 16.74 15.76 18.08 16.85 16.52 13.14 16.94 17.17 16.39 16.67 16.07 16.71 16.6 16 17.09 16.24 15.12 17.88 16.43 16.84 16.4 16.8 16.85 15.86 17.28 Homocysteine 14.89 16.15 15.17 14.75 15 14.97 14.95 14.85 15 13.18 14.26 14.68 14.95 14.32 14.78 15.11 15.89 Homoserine 17.63 17.11 17.29 17.53 17.72 17.66 17.03 17.16 17.2 17.28 16.7 17.11 18.04 17.41 17.29 16.84 16.7 17.55 17.27 17.15 18.19 17.48 17.51 17.62 17.67 17.16 17.33 16.91 16.46 16.96 18.01 17.48 17.41 17.49 17.2 16.94 16.66 16.56 17.34 17.5 18.31 17.03 17.38 17.17 17.34 16.63 17.06 16.92 17.12 Hydroxyprolines 19.02 18.11 18.64 18.75 18.32 18.37 19.03 18.03 18.53 18.71 19.14 18.05 18.46 18.53 20 18.7 18.69 17.82 17.33 18.92 19.07 19.02 18.87 17.54 18.24 18.13 17.75 18.2 18.94 18.77 17.64 17.96 18.02 18.38 Hypotaurine 18.89 16.36 20.19 19.95 18.61 18.08 18.68 18 19.39 17.4 20.22 17.71 17.2 20.19 17.55 17.5 16.95 18.08 19.09 18.11 17.81 17.46 16.87 17.19 17.3 16.94 16.44 17.65 16.06 17.45 18.48 19.44 17.08 17.59 17.32 20.16 18.23 19.32 16.86 19.53 19.54 18.83 16.81 17.52 18.67 19.86 18.63 Hypoxanthine 19.95 17.9 18.75 16.21 15.43 18.24 15.75 18.96 15.9 19.32 16.14 15.86 15.75 17.02 18.08 16.42 19.59 19.28 18.52 18.61 16.25 17.83 19.84 15.68 19.17 16.26 15.3 17.86 Inosine/Adenosine 24.12 23.2 24.32 24.92 20.7 24.99 18.25 22.93 21.93 19.74 19.64 20.94 19.67 24.34 22.6 24.3 23.11 20.93 22.39 19.44 21.33 23.89 15.29 24.42 24.55 16.14 20.05 24.02 24.73 24.13 24.01 24.86 22.27 22.48 24.63 20.66 24.25 23.64 Isoleucine/Leucine 21.62 19.48 20.78 21.61 19.92 21.96 20.94 21.73 21.26 21.48 18.17 22.19 22.78 21 20.76 21.53 21.28 21.02 20.38 19 21.36 21.52 22.15 21.85 20.43 22.49 22.28 20.79 20.73 22.05 20.54 21.26 22.4 22.35 21.32 20.15 21.68 18.68 19.65 22.12 20.58 20.1 19.92 21.83 21.28 20.55 20.84 19 21.08 Ketopentose-5-phosphate 15.76 16.19 14.62 16.33 13.58 14 14.49 18.16 15.39 16.14 14.97 13.96 14.73 15.17 16.88 17.54 15.89 16.07 14.79 16.56 14.38 12.58 13.12 15.52 16.99 17.4 12.92 14.43 15.35 13.46 16.84 Lactic acid 26.08 27.38 26.39 27.03 26.92 26.47 26.13 25.57 26.48 26.15 26.07 25.74 27.01 27.84 27 25.97 27.29 26.65 26.41 26.77 27.21 26.72 26.99 26.86 27.44 25.57 25.93 25.97 26.41 25.78 27.22 25.65 26.2 27.18 26.01 26.32 27.45 27.03 25.89 26.53 26.16 26.88 27.17 26.06 26.06 26.93 25.82 26.51 25.85 Lauric acid 22.23 21.77 22.76 22.79 23.06 22.66 22.93 21.54 22.52 22.14 21.33 22.99 22.86 22.77 22.28 22.06 21.77 22.53 22.44 21.64 22.15 22.53 22.67 22.81 22.79 22.49 22.58 22.41 20.54 22.34 21.52 22.34 22.2 22.91 21.76 22.27 22.29 22.24 22.54 22.47 22.09 22.08 22.35 22.21 21.54 21.79 22.44 22.11 23 Linoleic acid 25.8 25.2 25.6 25.75 26.12 25.93 26.05 25.76 26.18 26.03 24.45 25.5 25.69 25.88 26.03 26.08 25.94 25.85 25.78 26.47 24.67 24.49 25.43 25.15 25.35 25.9 26.14 26.02 23.45 26.34 23.84 25.13 25.56 26.02 25.71 25.96 25.92 25.42 25.97 26.05 23.87 24.92 25.91 25.31 25.13 25.8 26.18 25.93 26.26 Lysine 24.48 22.63 24.94 22.82 23.23 24.67 24.93 25.31 25.06 24.12 23.14 24.18 20.57 21.71 24.43 25.25 24.49 21.11 24.57 24.34 24.72 22.88 20.52 19.81 21.39 25.25 24.43 24.12 20.73 24.55 24.1 24.19 22.14 24.59 24.6 24.67 24.42 23.89 24.5 24.45 22 24.2 22.92 23.15 23.68 24.92 24.81 23.74 25.11 Maleic acid 21.15 19.18 21.13 20.52 21.18 20.63 22.34 21.66 22.17 20.83 19.44 20.52 19.6 18.26 21 21.79 20.95 18.9 20.62 20.5 19.57 19.12 19.51 18.2 18.89 21.52 21.05 19.1 21.26 19.06 19.85 20.3 21.35 20.81 21.82 20.06 20 21.82 21.17 18.43 19.94 20.38 20.19 19.44 21.26 22.12 19.93 22.22 Malic acid 22.77 20.12 21.82 22.11 22.2 22.16 22.29 21.62 22.08 22.89 21.84 22.87 21.45 22.29 21.61 21.98 21.04 21.84 20.75 22.13 21.34 21.99 22.83 21.79 20.09 22.65 21.94 21.86 18.54 23.02 20.73 21.38 22.38 21.92 21.69 21.89 20.78 21.52 21.4 23 20.67 21.35 21.48 21.6 21.02 21.52 22.2 21.39 22.95 Malonic acid 17.1 17.25 17.34 15.98 15.68 16.44 17.03 16.93 16.98 Methionine 19.91 15.85 18.65 18.38 17.89 19.86 19.07 19.97 18.94 19.99 16.57 20.15 18.95 19.16 18.33 19.98 18.64 19 17.67 18.48 19.21 19.81 19.79 18.77 16.24 20.73 20.48 18.93 20.15 15.81 19.13 19.19 20.22 18.99 18.29 18.79 17.26 17.69 20.48 17.59 17.64 17.69 19.26 18.3 19.24 19.08 17.49 19.31 Methionine sulfoxide 17.96 17.97 19.1 17.63 17.88 18.52 17.49 17.14 16.29 16.72 18.32 18.4 17.81 17.12 18.84 18.41 17.25 17.37 16.78 17.15 18.48 18.07 17.65 Methyl eicosatrienoate/Methyl arachidonate 20.92 20.15 20.29 21.29 21.5 21.21 20 19.89 19.48 20.93 19.79 20.97 20.1 22.28 21.6 21.05 20.04 20.83 21.66 21.41 20.94 18.52 20.32 20.84 21.59 21.19 19.93 20.65 20.42 17.65 20.77 19.26 20.96 21.19 21.32 21 20.27 20.53 21.12 21.29 20.79 18.16 21.15 21.45 21.36 20.75 19.78 20.58 21.47 19.93 Methyl linoleate 21.86 21.28 22.1 22.36 22.14 22.07 22.09 21.95 20.71 22.21 20.9 21.85 21.34 21.74 22.43 21.74 21.84 22.12 22.93 22.35 22.29 20.39 21.54 21.93 22.32 21.95 21.88 22.08 22.02 19.1 21.84 20.58 21.98 22.3 22.05 21.83 21.78 21.76 22.41 22.31 21.82 20.18 22.27 22.2 21.91 21.68 22 22.05 22.57 21.67 Methyl oleate 19.85 18.09 19.58 19.84 19.66 19.77 15.65 20.71 20.26 20.03 19.13 19.44 20.29 19.64 19.6 19.72 19.95 19.97 19.92 19.29 18.78 19.36 19.24 19.22 20.26 20.04 16.69 19.96 19.85 19.3 20.2 19.17 19.69 19.7 19.53 20.11 19.49 19.71 19.56 19.58 18.96 19.72 19.83 19.3 21.67 Methyl palmitate 22.69 21.93 22.36 22.9 22.89 22.89 21.98 21.98 21.72 22.55 21.67 22.62 21.84 23.83 23.07 22.49 21.87 22.47 23.53 22.87 22.84 21.18 22.48 22.59 23.21 22.75 21.85 22.32 22.4 21 22.36 21.79 22.64 22.96 22.79 22.37 22.15 22.22 22.94 22.94 22.46 21.13 22.89 22.71 22.84 22.4 21.95 22.38 23.09 21.91 Methyl stearate 22.45 22.02 22.32 22.99 23.06 22.94 21.78 22.1 22.39 22.19 21.55 22.92 21.91 23.94 23.11 22.55 21.79 22.4 23.76 23.26 22.51 22.35 22.54 22.69 23.08 22.79 21.87 22.33 22.4 22.91 22.17 22.86 22.97 23.01 22.77 22.52 22.19 22.06 23.26 22.93 22.28 22.24 22.99 22.81 23.1 22.78 21.96 22.27 23.22 21.53 MSTFA artifact 19.99 18.79 19.19 19.1 19.32 20.78 19.63 19.63 20.67 19.93 17.22 18.94 19.68 18.88 20.25 18.6 18.78 18.72 19.05 18.47 19.91 18.67 18.69 18.34 20.17 18.76 18.29 18.19 18.93 19.76 19.39 19.7 19.53 19.99 20.63 19.09 19.05 18.04 19.84 20.13 19.37 18.93 18.89 19.96 20.46 19.05 19.64 18.44 20.38 Myoinositol 23.24 21.91 23.56 23.31 22.55 23.35 23.72 23.18 23.49 24.24 23.77 24.18 23.19 23.34 23.49 23.38 23.19 22.8 23.02 23.52 24.18 24.31 23.93 23.19 22.46 23.89 23.72 22.87 21.58 23.71 23.08 23.82 23.23 24.27 22.88 22.96 22.72 22.82 23.29 23.72 23.46 23.47 23.2 23.45 22.63 22.97 23.23 22.73 23.79 Myoinositol-2-phosphate 18.15 18.55 18.1 19.12 19.46 18.65 20.58 19.01 19.89 17.55 16.14 18.03 15.36 18.77 18.61 20.24 17.84 19.44 18.2 18.42 16.48 18.4 18.79 20.02 18.55 17.79 17.06 18.17 17.96 19.49 20.34 18.93 20.56 15.3 17.07 18.35 18.36 18.24 19.22 20.04 19.5 20.69 Myristic acid or Pentadecanol 21.57 21.38 21.53 21.94 22.26 21.71 22.21 20.94 21.65 21.33 20.28 21.3 22.13 21.05 21.68 21.66 21.52 22.27 21.76 21.04 21.13 20.76 21.86 21.24 22.12 21.28 21.77 22.97 19.79 21.11 21.07 21.03 21.84 21.52 21.24 21.69 21.96 21.27 22.42 21.47 21.29 20.87 21.95 21.21 21.38 21.31 22.13 21.47 21.57 N-Acetylglycine 16.41 17.03 16.74 15.68 15.25 16.21 16.34 16.92 17.03 16.76 16.83 15.65 16.45 16.47 N-Acetylleucine 14.06 15.75 15.04 15.28 15.34 16.35 16.16 15.48 15.82 14.2 17.02 15.46 14.92 14.87 16.79 14.74 14.57 15.01 15.07 15.15 15.76 14.72 14.11 16.84 15.79 14.92 18.78 15.25 15.83 15.64 16.34 14.69 14.71 14.47 14.7 14.63 14.9 14.72 15.36 14.7 14.88 15.66 14.81 15.84 N-Acetyltryptophan 15.91 14.35 13.84 17.42 15.69 17.03 13.13 13.51 16.44 16.19 16.26 13.6 13.52 16.08 15.02 14.51 16.4 16.17 15.6 16.28 13.69 16.54 16.6 17.04 N-Acetyltyrosine 16.76 17.44 17.52 18.38 17.44 16.67 16.73 17.65 16.82 17.02 16.25 17.09 17.38 17.04 15.17 16.18 16.53 18.1 15.26 14.92 17.01 15.99 17.04 17.43 15.98 17.13 17.27 16.9 16.68 16.49 15.3 15.38 17.3 16.76 Nicotinic acid 18.55 18.95 20.99 22.94 23.07 22.58 23.05 18.71 21.02 19.03 20.49 21.82 19.47 22.18 19.43 20.18 18.55 21.68 18.63 22.23 21.72 23.1 22.23 22.07 20.36 18.53 18.07 23.02 22.91 22.15 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 17.39 15.37 13.97 17.84 16.86 16.76 16.48 17.13 13.03 16.31 17 16.05 15.68 17.42 16.37 15.98 15.75 17.44 17.41 16.57 16.65 17.75 16.68 16.27 14.93 16.55 17.6 16.9 17.47 16.03 15.6 15.69 15.49 17.48 16.26 14.83 14.94 17.44 16.18 16.74 16.8 13.33 16.02 N-Methylglutamic acid 16.35 16.72 17.78 16.68 14.64 16.64 15.42 16.18 16.63 15.58 Nonanoic acid 19.5 17.87 18.9 19.57 20.31 20.14 19.89 19.75 19.97 19.76 17.77 19.46 20.11 20.21 19.86 19.32 19.27 19.51 19.42 18.32 18.53 18.9 19.32 20.09 19.65 19.84 20.22 19.46 17.55 19.49 18.14 18.67 19.59 20.25 19.37 19.42 19.33 19.13 19.67 19.89 18.18 18.27 19.45 19.88 18.84 18.84 19.61 19.26 19.77 Octanoic acid 18.09 18.5 19.15 18.26 17.99 16.28 15.36 18.48 17.79 19.92 19.04 17.44 18.38 18.1 16.64 18.68 19.58 19.35 18.14 18.23 17.62 19.05 16.59 19.29 18.74 16.94 17.04 17.27 19.11 16.31 17.09 Oleic acid 25.03 24.26 23.89 25.08 25.51 25.25 24.94 24.22 25.02 25.51 23.41 24.36 25.3 25.3 25.08 24.89 24.66 25.26 24.91 25.62 24.06 23.67 24.95 24.28 24.72 24.25 24.91 25.84 22.89 25.24 22.99 24.28 24.85 25.21 24.72 25.12 25.09 24.51 25.41 25.05 23.27 23.78 25.33 24.97 24.57 24.39 25.08 24.77 24.86 O-Methylphosphate 17.42 17.69 17.73 18.33 18.19 17.39 18.33 17.66 17.95 17.28 17.5 17.39 17.95 18.5 17.23 17.4 18.1 17.76 18.42 19.05 18.04 17.64 17.7 19.59 17.03 17.27 17.33 18.63 15.5 17.35 16.84 17.3 16.98 17.84 16.95 17.98 18.32 18.87 19.08 17.58 18.07 18.19 17.83 17.35 15.61 17.78 18.79 19.54 18.74 O-Phosphocolamine 16 17.52 17.92 18.02 17.4 15.05 17.49 16.87 14.45 16.6 15.88 14.99 16.28 16.87 18.55 13.69 14.51 17.92 15.62 14.51 14.76 15.4 16.64 16.26 16.52 18.02 16.51 15.7 14.54 16.89 17.39 Ornithine 24.06 21.43 21.33 21.55 24.04 22.32 22.82 22.41 24.55 20.02 23.39 23.5 21.79 22.83 22.1 23.29 21.43 21.89 21.62 19.73 21.25 22.55 22.14 22.55 20.81 23.04 20.89 21.6 23.23 23.67 22.02 22.19 21.74 20.69 21.56 24.58 20.55 21.41 23.39 22.43 22.52 22.1 20.62 22.38 Palmitic acid 26.08 25.37 25.28 25.98 26.29 26.1 26.02 25.47 25.96 26.04 24.69 25.34 26.09 26.03 25.87 25.73 25.66 26.1 25.96 26.21 25.47 24.97 25.88 25.56 25.76 25.71 25.95 26.46 24.43 26.06 25.04 25.22 25.76 25.97 25.8 26.17 25.81 25.6 26.25 26.05 25.22 24.94 26.11 25.9 25.42 25.53 26.04 25.83 25.98 Palmitoleic acid 22.66 21.72 20.86 22.84 23.47 22.94 22.95 21.09 22.81 22.53 20.69 21.29 23.35 22.94 22.43 22.06 22.41 23.31 22.83 22.62 20.88 20.34 23.32 21.99 22.09 21.11 22.38 24.47 20.08 22.27 19.87 21.48 22.54 22.52 22.05 23.31 22.83 21.88 23.71 22.44 20.64 20.97 23.24 22.62 22.23 22.07 22.76 22.45 22.62 Pantothenic acid 18.09 17.19 18.69 18.53 17.45 17.53 18.73 17.9 18.84 19.65 17.01 17.5 18.49 18.47 19.16 17.62 18.82 18.17 17.03 18.37 20.38 17.69 17.81 17.71 18.35 18.46 18.28 17.67 17.04 18.04 18.93 18.28 Pentadecanoic acid/Hexadecanol 17.45 15.15 17.5 12.48 11.28 14.11 15.58 12.81 14.82 18.53 13.36 16.6 Pentitols 18.11 15.45 19.6 17.98 18.18 17.56 21.42 19.97 19.24 18.17 17.62 19.29 17.56 18 18.11 20.34 19.18 19.06 18.81 18.23 19.36 18.38 18.76 17.57 17.44 20.89 19.9 19.35 20.23 19.62 19.06 17.47 17.79 18.51 21.29 18.9 18.79 19.27 19.07 18.26 18.91 17.76 17.41 20.61 19.81 17.97 20.07 Pentonic acids 15.86 16.91 18.09 17.42 17.96 16.68 17.38 16.37 17.06 17.35 16.96 17.22 20.25 18.72 Phenol 15.51 14.72 15.27 14.67 14.68 16.53 16.77 14.78 18.29 15.12 15.16 15.15 14.08 18.7 15.54 14.83 14.3 15.95 14.64 14.79 14.75 14.75 Phenylalanine 21.98 18.72 20.47 21.39 21.02 22.3 20.94 21.85 21.31 22.13 19.66 22.34 21.76 21.75 21.28 21.57 21.2 21.32 20.25 20.77 21.83 21.58 22.05 21.37 19.69 22.35 22.25 21.27 19.37 22.25 20.88 21.6 21.18 22.25 21.74 20.27 21.04 19.54 20.39 22.59 20.77 20.06 21.11 21.6 21.02 21.14 20.69 20.1 21.91 Phosphoric acid 24.86 24.24 23.78 25.05 25.16 25.57 25.37 24.92 25.17 24.67 23.95 25.46 25.64 25.44 25 25.02 25 24.33 24.54 24.66 25.92 25.49 25.54 25.52 24.5 25.56 24.84 24.66 22.55 25.15 25.04 24.68 25.81 25.01 25.09 24.96 24.84 24.33 25.05 24.78 24.99 24.86 25.04 24.65 23.93 24.76 25.13 24.62 25.46 p-Hydroxyphenyllactic acid 15.98 16.56 17.34 16.01 17.1 18.69 18.55 17.99 17.07 18.03 15.83 17.57 16.97 16.54 16.96 Pimelic acid 19.16 16.35 16.86 17.97 19.2 18.92 17.64 17.46 17.76 18.87 17.52 17.63 18.64 18.26 18.67 17.79 17.08 17.6 17.51 17.4 18.23 17.63 17.59 18.63 18.64 17.67 18.58 18.22 18.08 17.26 17.21 18.08 18.44 17.9 17.51 18.07 18.61 16.31 15.93 18.22 17.91 17.36 17.01 17.22 18.72 18.05 Proline 21.35 19.03 18.75 21.3 20.17 21.47 19.1 21.17 15.26 22.29 20.81 19.43 19.75 21.67 20.07 19.78 17.87 19.35 21.36 22.18 21.13 19.56 18.41 22.4 22.43 19.4 19.82 22.17 19.6 21.12 21.04 21.98 20.37 19.31 20.7 16.44 18.3 22.23 20.49 18.41 17.4 20.91 20.4 20.3 19.81 16.01 20.12 Prunetin or similar isoflavone 14.92 14.53 14.26 16.18 16.11 15.23 14.01 15.44 15.08 15.12 13.22 14.53 15.66 15.71 15.2 15.02 14.08 16.36 14.11 15.38 15.44 13.28 15.97 15.79 15.72 15.5 15.97 14.52 14.67 15.55 14.77 13.66 15.43 15.46 15.1 15.05 14.15 15.08 15.25 14.79 15.04 13.38 16.23 14.45 14.64 14.05 14.82 14.21 Pseudouridine 20.98 20.4 20.5 20.26 20.97 20.93 20.99 20.53 20.96 20.19 20.03 20.79 15.53 17.07 20.37 20.48 20.41 17.37 20.16 19.73 20.64 20.54 17.14 20.27 19.99 20.44 20.56 19.86 20.89 19.4 21.21 20.26 20.59 20.9 20.13 20.34 20.68 19.23 20.89 20.06 20.31 19.79 20.02 20.82 20.02 20.29 Purine riboside 19.93 18.36 19.04 19 20.02 19.99 18.75 18.35 19.18 19.32 18.69 19.75 19.02 17.55 19.59 17.47 19.14 19.08 19.28 18.75 18.25 18.61 17.95 17.87 19.43 17.31 19.89 19.2 19.36 18.91 18.95 19.75 18.44 19.08 17.5 19 18.05 19.4 18.6 18.31 18.23 19.83 Putrescine 14.5 13.43 15.2 13.22 14.52 14.29 14.67 14.18 13.95 16.99 15.24 13.37 15.06 13.72 14.82 13.55 13.9 13.43 14.74 15.52 14.21 14.4 13.81 12.33 13.98 12.05 13.6 15.13 15.41 15.82 14.04 15.37 14.1 13.99 14.21 16.83 13.71 14.9 14.59 14.72 13.49 12.97 14.85 13.36 14.79 Pyrophosphate 14.16 19.43 13.51 14.76 14.85 14.93 19.91 18.93 15.1 Pyrrole -2-carboxylic acid 14.73 12.19 13.62 13.75 13.5 13.47 14.49 14.68 14.85 13.57 15.11 12.71 12.74 13.92 12.8 13.16 14.63 12.93 13.22 12.98 14.22 13.59 13.4 14.14 14.84 14.88 12.48 14.25 13.36 14.31 14.75 13.43 12.55 15.55 12.37 12.57 14.57 13.28 14.2 Pyruvic acid 23.04 20.37 20.71 19.02 21.05 22.3 22.81 22.15 22.81 23.17 18.71 22.72 15.32 21.02 21.39 22.42 21.32 18.78 18.79 21.2 22.01 22.16 21.66 21.76 20.16 23.09 21.83 21.45 20.57 23.03 17.83 21.44 20.8 22.13 22.11 22.2 21 17.36 22.48 22.95 17.34 17.99 18.25 21.98 21.05 21.61 22.26 17.25 23.33 Sebacic acid 18.14 18.24 18.43 18.21 19.04 18.17 18.31 17.23 18.74 17.16 18.77 18.89 18.23 18.39 18.28 18.31 17.92 17.91 18.45 17.4 18.01 17.39 17.5 18.54 18.13 17.38 18.16 17.06 Serine 23.02 18.71 21.71 22.12 21.62 22.78 22.11 23.29 21.91 22.72 18.84 22.87 22.39 22.72 21.57 23.11 21.94 23 21.69 21.33 22.66 22.48 22.86 22.35 19.86 23.62 23.76 22.73 21.47 23.07 21.18 22.35 21.92 23.28 22.03 21.81 22.92 20.49 20.3 23.28 21.51 21.31 21.75 22.49 21.88 22.49 22.05 20.05 21.82 Serotonin 12.48 13.57 14.93 13.7 14.08 12.91 12.95 12.97 13.3 12.54 12.28 13.75 13.12 13.65 11.83 Siloxanes_R1 17.8 16.66 17.39 18.1 17.16 17.84 16.94 17.89 16.87 16.77 17.15 17.71 16.35 17.36 20.01 17.04 16.6 15.11 18.44 17.7 16.07 18.42 16.25 16.64 16.85 15.69 16.86 17.22 16.32 16.67 17.6 19.68 17.05 17.18 16.7 17.05 16.89 16.49 17.78 16.58 18.01 17.79 19.75 19.41 17.51 16.99 16.17 17.38 19.07 17.08 Siloxanes_R2 15.28 15.96 15.82 14.91 17.09 15.79 16.13 15.48 16.37 15.18 15.88 16.49 15.48 14.18 15.34 17.35 13.26 15.96 15.58 15.62 17.23 Siloxanes_R3 15.89 15.11 16.3 17.11 15.79 14.2 15.29 16.13 16.78 15.17 16.85 17.12 17.2 13.71 16.08 17.7 15.15 15.62 13.27 16.78 17.14 15.07 15.13 Siloxanes_R4 15.47 16.24 15.81 15.77 15.53 14.73 16.3 14.78 14.03 15.93 16.11 14.87 15.6 15.09 15.22 15.72 15.61 14.49 Siloxanes_R5 16.11 13.73 14.28 14.18 14.94 14.51 14.72 Siloxanes_R6 14.33 15.06 13.87 13.58 14.29 14.45 14.94 14.47 14.72 13.82 13.72 15.15 13.85 14.46 14.29 14.95 13.61 13.96 14.08 Siloxanes_R7 14.47 17.73 17.63 14.32 16.69 15.84 14.28 14.91 14.22 14.54 15.24 17.33 Siloxanes_R8 15.61 15.88 15.08 15.15 14.83 13.85 14.44 14.83 13.94 Siloxanes_R9 14.68 14.46 14.06 14.66 14.14 14.4 13.28 14.77 14.94 14.23 13.7 13.74 14.26 Siloxanes_R10 14.74 14.7 14.74 14.85 14.04 14.43 13.5 Siloxanes_R11 13.72 14.51 14.31 15.01 15 13.1 14.48 14.95 13.95 14.7 13.89 Sphingosine 14.63 14.37 16.48 17.46 15.81 19.06 17.82 17.53 16.4 15.68 15.74 15.71 14.1 14.12 17.22 13.99 15.34 13.34 17.55 14.46 17.08 14.19 14.47 18.1 16.9 15.06 15.55 14.82 15.05 15.35 16.08 17.04 18.32 14.42 14.21 15.09 15.4 15.27 15.56 12.6 15.44 17.35 17.18 15.17 16.48 Squalene 15.11 16.34 14.83 17.35 15.75 14.24 16.96 16.35 16 14.74 15.12 Stearamide 19.33 16.31 16.79 17.58 18.76 19.38 19.74 18.37 18.37 19.08 15.71 18.01 20.11 20.06 19.1 18.72 16.49 16.75 19.92 19.1 19.74 20.49 16.38 15.18 18.23 20.42 20.97 17.87 17.62 17.74 18.47 15.26 16.72 15.85 17.19 18.64 19.65 18.12 20.26 Stearic acid 25.77 25.4 25.41 25.55 25.89 25.61 25.53 25.42 25.66 25.49 24.77 25.41 25.57 25.25 25.52 25.36 25.47 25.64 25.32 25.34 25.82 25.15 25.17 25.11 25.52 25.4 25.53 25.64 24.35 25.51 25.66 25.32 25.37 25.37 25.48 25.58 25.34 24.87 25.75 25.7 25.75 25.13 25.48 25.35 25.12 25.06 25.61 25.08 25.64 Succinic acid 23.04 20.76 22.89 22.28 22.24 22.46 20.78 21.59 21.3 22.51 22.67 22.34 22.48 22.32 21.44 21.64 20.88 22.21 21.07 22.08 21.02 22.14 22.85 22.09 20.3 22.41 21.87 21.95 19.66 22.21 21.41 21.39 22.68 21.75 21.48 22.42 21.2 21.92 21.54 22.92 21.83 21.73 22.03 21.4 20.96 21.41 22.61 21.63 22.32 Sucrose and similar disaccharides 16.77 16.43 18.28 17.97 17.24 19.32 17.4 17.02 17.83 16.81 16.65 18.58 18.88 17.26 18.16 16.88 15.45 15.39 17.64 16.04 19.04 17.66 16.91 17.52 19.3 16.8 16.35 13.54 16.48 18.86 15.9 17.44 16.96 18.31 16.98 13.91 15.16 17.28 19.03 18.29 16.84 17.27 16.14 16.3 17.19 14.43 17.15 Tetracosanoic acid 14.89 14.81 15.05 14.03 14.97 13.63 15.08 15.82 14.84 14.55 14.83 15.56 13.9 15.27 14.64 Tetradecanedioic acid 13.87 18.1 17.2 17.27 13.4 17.87 16.61 15.71 17.23 13.35 14.4 17.66 16.73 13.68 Threonic acid 22.64 20.84 22.97 22.98 22.48 22.68 22.72 22.45 22.76 22.29 22.04 22.86 22.87 22.72 22.56 22.69 22.25 22.54 22.5 21.86 22.7 22.51 23 22.57 21.06 21.95 22.8 22.39 18.45 22.77 21.87 22.55 22.71 22.77 22.24 22.28 22.18 22.14 22.38 22.63 21.97 22.61 22.66 22.48 21.7 22.38 22.47 22.36 22.55 Threonic acid/erythronic acid 15.27 17.06 17.41 17.03 16.98 15.75 17.17 17.26 18.17 17.55 16.27 16.76 16.81 18.43 17.8 16.98 17.4 17.42 18.02 15.77 17.83 16.43 17.53 17.95 18.38 16.82 16.23 16.4 17.98 15.08 16.56 17.32 17.07 17.36 16.31 15.74 17.22 Threonine 23.37 19.89 22.74 22.36 22.1 22.77 22.81 23.5 22.26 23.22 20.74 23.46 22.46 23.33 21.8 23.35 21.88 23.3 22.15 21.83 22.83 22.88 23.3 22.4 19.99 24.12 23.71 22.89 21.97 23.59 21.64 22.68 22.46 23.43 22.24 22.46 22.88 21.54 21.05 23.76 21.78 22.14 22.17 22.77 21.76 22.89 22.58 21.36 22.45 Threose/erythrose 14.5 13.8 14.58 14.09 13.25 14.27 11.79 13.87 14.19 14.41 14.88 13.11 13.99 14.52 12.73 14.38 13.69 Trisaccharide 15.86 20.06 14.36 14.99 17.52 17.94 17.43 15.23 14.68 18.3 17.44 15.83 16.11 17.64 16.82 18.32 15.84 17.43 17.33 16.54 17.45 16.37 15.2 16.22 15.7 16.86 14.65 15.8 18.04 17.77 17.55 16.84 17.93 Tryptamine/Norepinephrine 16.54 17.95 17.19 18.32 17.74 18.84 15.76 17.88 16.36 16.68 16.24 16.54 14.95 14.88 15.05 16.22 17.43 15.8 17.62 17.12 15.92 16.47 17.12 17.33 17.65 17.36 Tyrosine 23.27 21.59 23.6 21.51 21.27 23 23.98 24.24 24.03 22.97 21.31 23.42 18.72 19.94 22.66 24.14 22.82 19.59 22.94 22.57 22.61 21.6 18.99 17.79 20.02 24.06 23.43 23.14 16.17 23.59 21.55 22.88 20.75 23.34 22.92 23.41 23.23 22.49 23 23.57 19.7 22.73 21.65 22.04 22.02 23.81 23.73 22.23 23.99 Unknown-possibly propylene glycol 22.86 25.58 22.35 23.32 23.6 23.01 22.8 22.63 22.89 23.15 23.71 22.36 25.42 23.43 22.73 22.04 22.15 23.51 23.29 23.83 22.32 22.29 22.79 24.68 22.61 22.73 22.92 22.88 21.54 22.49 26.34 22.25 24.51 23.25 22.43 22.16 22.62 23.27 22.96 23.26 26.54 22.21 23.28 22.98 21.79 21.69 22.52 23.97 22.76 Uracil 18.37 17.08 18.62 18.71 17.48 17.53 18.3 17.28 18.91 18.81 19.12 19.32 19.15 19.43 18.74 18.09 18.69 17.52 17.64 18.94 19.28 19.61 18.92 18.54 17.88 18.71 18.22 18.06 17.27 18.33 19.54 18.74 19.7 19.34 17.68 18.19 17.74 18.02 18.19 19.11 19.89 18.11 18.94 18.69 16.41 17.16 19.16 17.16 18.69 Urea 24.89 24 25.78 26.27 24.11 24.82 25.38 25.23 25.93 24.57 26.72 23.86 25.08 25.48 23.89 23.89 26.11 24.24 25.82 23.32 25.56 24.87 24.86 25.7 26.29 24.45 23.95 24.66 26.09 24.77 24.33 24.93 24.48 24.91 24.32 24.17 24.23 26.89 24.07 24.49 23.48 23.66 25.83 25.67 25.24 23.4 24.15 23.62 23.68 Uric acid 19.13 21.04 22.44 20.48 22.87 21.74 20.23 20.55 22.15 21.87 22.86 22.13 23.11 19.07 20.84 11.67 23.58 20.96 23.36 22.23 17.56 19.25 20.81 22.03 20.08 19.83 21.89 21.39 20.15 20.33 20.13 22.45 22.11 20.8 17.4 23.16 21.13 19.1 20.17 19.38 21.64 22.98 22.05 Uridine 17.03 16.52 16.72 17.07 17.25 16.73 15.7 16.61 17.06 16.43 16.48 17.55 16.58 16.34 16.32 15.98 17.04 16.34 16.52 17.23 16.98 16.12 16.95 17.35 16.66 16.39 16.57 17.24 16.83 16.97 17.08 16.87 16.16 15.94 15.94 16.61 18.02 16.6 16.62 16.54 16.8 15.43 16.15 Urocanic acid 16.21 15.92 13.65 16.45 15.49 14.63 15.47 16.23 Valine 23.6 20.27 21.73 20.9 21.28 24.11 23.31 23.68 23.21 23.52 19.87 23.29 23.66 21.81 22.98 23.76 23.15 22.88 21.16 20.3 22.7 23.19 23.52 22.08 21.27 24.29 23.71 21.62 21.13 23.75 21.5 23.02 23.2 23.86 23.56 22.3 22.06 20.58 22.06 23.83 21.62 20.48 21.32 23.87 22.88 22.69 22.92 20.75 23.2 Xanthine 21.01 19.97 19.94 20.62 17.84 21.23 20.34 18.31 18.31 19.38 18.49 20.94 20.69 19.86 19.95 18.27 19.71 21.24 18.46 19.11 17.63 19.53 Xanthosine 14.38 15.76 12.99 14.48 13.87 14.62 15.59 13.71 13.66 13.95 14.74 13.5 Xanthurenic acid 14.7 14.03 14.81 13.45 14.03 14.86 13.85 metabolite_name CAS Fiehn_reten_index 1,3-Dihydroxyacetone 96-26-4 918.45 1,4:3,6-Dianhydroglucitol 652-67-5 1167.28 1,5-Anhydroglucitol 154-58-5 1512.93 1-Dodecanol 112-53-8 1230.03 1-Eicosanol/Nonadecanoic acid 629-96-9 2018.98 2-Aminoadipic acid 542-32-5 1371.07 2-Deoxyuridine 951-78-0 2007.11 2-Ethylhexanoic acid 149-57-5 844.18 2-Hydroxybutyric acid 565-70-8 811.27 2-Hydroxyglutaric acid 13095-48-2 1231.03 2-Hydroxypyridine 142-08-5 742.61 2-Ketoisoleucine 1460-34-0 773.34 2-Ketoleucine 816-66-0 884.79 2-Ketovaline 759-05-7 798.11 2-Phenylacetic acid 103-82-2 968.04 3-(3-Hydroxyphenyl)propionic acid 621-54-5 1392.75 3-(4-Hydroxyphenyl)propionic acid 501-97-3 1426.09 3-Aminoisobutyric acid/beta-Alanine 107-95-9 1086.73 3-Indolelactic acid/Tryptophan 1821-52-9 1845.19 3-Nitrotyrosine, but more likely tryptophan 3604-79-3 1870.84 4-Hydroxymandelic acid 10/9/7198 1439.42 4-Hydroxyphenylacetic acid 156-38-7 1301.51 4-Hydroxypyridine 626-64-2 826.09 5-alpha-Coprostanol or similar oxysterol 80-97-7 2830.55 5-Hydroxylysine 1190-94-9 1700.07 6-Deoxyhexose 8/4/7658 1380.00 6-Hydroxynicotinic acid 5006-66-6 1222.21 Acetoacetate/2-Aminoisobutanoic acid 541-50-4 818.60 Acetylsalicylic acid/Salicylic acid 50-78-2 1169.80 Adenosine/Inosine 58-61-7 2302.53 Alanine 56-41-7 793.32 Aldopentoses 24259-59-4 1330.17 Alizarin 72-48-0 2241.37 Allantoin 97-59-6 1543.15 alpha Ketoglutaric acid 328-50-7 1232.93 alpha-Monopalmitin 542-44-9 2257.70 alpha-Monostearin 123-94-4 2447.43 alpha-Tocopherol 10191-41-0 2798.90 Aminomalonic acid 1068-84-4 1126.60 Arachidic acid/ 1-Heneicosanol 506-30-9 2117.96 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2047.13 Arginine 74-79-3 1486.31 Asparagine 70-47-3 1327.71 Aspartic acid 56-84-8 1176.08 Azelaic acid 123-99-9 1460.91 Benzoic acid 65-85-0 920.97 beta-Hydroxybutyric acid 150-83-4 839.34 beta-Monopalmitin 23470-00-0 2224.22 beta-Monostearin 31566-31-1 2411.65 beta-Sitosterol 19044-06-5 3017.79 Butyro-1,4-lactam 616-45-5 831.15 C10 hydrocarbon 728.52 C11 hydrocarbon 792.27 C12 hydrocarbon 894.01 C13 hydrocarbon 945.37 C14 Hydrocarbon 1030.54 C15 hydrocarbon 1152.28 C16 Hydrocarbon 1273.07 C17 hydrocarbon 1337.83 C20 Hydrocarbon 1676.71 C21 Hydrocarbon 1799.37 C22 hydrocarbon 1844.05 C23 Hydrocarbon 2011.70 C25 hydrocarbon 2184.76 Campesterol 474-62-4 2921.94 Carnitine 541-15-1 1388.06 Cholesterol 57-88-5 2821.78 Cholic acid or similar bile acid 81-25-4 2957.85 Citric acid/isocitric acid 5949-29-1 1477.42 Creatinine 60-27-5 1213.13 Cystine 56-89-3 1964.00 Decanoic acid 334-48-5 1118.86 Dehydroalanine (possibly from cysteine) 52-90-4 870.00 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1509.19 deuterated Myristic Acid (RTL std) 1495.36 Diethanolamine 111-42-2 1106.27 Disaccharide 6138-23-4 2399.85 Docosahexaenoic acid 6217-54-5 2235.82 Docosanoic acid 112-85-6 2313.74 Eicosapentaenoic acid 10417-94-4 2068.08 Erythritol/Theitol 149-32-6 1160.21 Erythronic acid 13752-84-6 1195.69 Ethanolamine 141-43-5 932.55 Flavonoid or short-chain cholesterol ester 480-18-2 2593.97 Fructose or similar ketohexose 57-48-7 1528.62 Fructose-6-phosphate 643-13-0 1968.21 Fucosterol 17605-67-3 3035.22 Fumaric acid 110-17-8 1012.32 gamma-Hydroxybutyric acid 502-85-2 905.59 gamma-Tocopherol 54-28-4 2660.15 Gluconic acid or similar sugar acid 526-95-4 1623.82 Glucose and other aldohexoses 50-99-7 1565.15 Glucose-6-phosphate or similar 3672-15-9 1981.50 Glutamic acid 56-86-0 1276.82 Glutamine 56-85-9 1435.12 Glutaric acid 110-94-1 1065.35 Glyceric acid 473-81-4 989.60 Glycerol 56-81-5 937.30 Glycerol 1-phosphate 34363-28-5 1418.03 Glycine 56-40-6 970.17 Glycolic acid 79-14-1 773.44 Glyoxylic acid 563-96-2 723.53 Guanine 73-40-5 1792.63 Guanosine 118-00-3 2431.75 Heptadecanoic acid/Octadecanol 506-12-7 1818.81 Hexanoic acid (and/or Glycolic acid) 142-62-1 770.62 Hexitols 50-70-4 1595.86 Hexosamine 1811-31-0 1773.42 Hexuronic acid 14982-50-4 1612.57 Homocysteine 6027-13-0 1322.30 Homoserine 672-15-1 1325.38 Hydroxyprolines 51-35-4 1132.84 Hypotaurine 300-84-5 1260.03 Hypoxanthine 68-94-0 1473.51 Inosine/Adenosine 58-63-9 2241.31 Isoleucine/Leucine 443-79-8 957.30 Ketopentose-5-phosphate 60802-29-1 1768.52 Lactic acid 79-33-4 760.69 Lauric acid 143-07-7 1315.13 Linoleic acid 60-33-3 1888.67 Lysine 56-87-1 1588.36 Maleic acid 110-16-7 982.64 Malic acid 617-48-1 1143.60 Malonic acid 141-82-2 1117.37 Methionine 63-68-3 1177.84 Methionine sulfoxide 3226-65-1 1522.70 Methyl eicosatrienoate/Methyl arachidonate 21061-10-9 1941.37 Methyl linoleate 112-63-0 1772.70 Methyl oleate 112-62-9 1778.94 Methyl palmitate 112-39-0 1600.31 Methyl stearate 112-61-8 1804.58 MSTFA artifact 995.66 Myoinositol 87-89-8 1754.62 Myoinositol-2-phosphate 103529-92-6 2079.87 Myristic acid or Pentadecanol 629-76-5 1516.54 N-Acetylglycine 543-24-8 953.61 N-Acetylleucine 1188-21-2 1097.39 N-Acetyltryptophan 87-32-1 2111.04 N-Acetyltyrosine 537-55-3 1800.04 Nicotinic acid 59-67-6 944.30 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 849.18 N-Methylglutamic acid 6753-62-4 1221.60 Nonanoic acid 112-05-0 1024.05 Octanoic acid 124-07-2 933.57 Oleic acid 112-80-1 1894.24 O-Methylphosphate 812-00-0 853.71 O-Phosphocolamine 1071-23-4 1442.32 Ornithine 70-26-8 1477.94 Palmitic acid 57-10-3 1719.22 Palmitoleic acid 373-49-9 1697.81 Pantothenic acid 137-08-6 1657.16 Pentadecanoic acid/Hexadecanol 1002-84-2 1630.83 Pentitols 488-82-4 1373.07 Pentonic acids 488-30-2 1432.39 Phenol 108-95-2 756.20 Phenylalanine 63-91-2 1287.40 Phosphoric acid 7664-38-2 942.26 p-Hydroxyphenyllactic acid 6482-98-0 1568.04 Pimelic acid 111-16-0 1263.57 Proline 147-85-3 963.35 Prunetin or similar isoflavone 552-59-0 2538.59 Pseudouridine 1445-07-4 1998.50 Purine riboside 550-33-4 2069.97 Putrescine 110-60-1 1399.03 Pyrophosphate 9/3/2466 1317.51 Pyrrole -2-carboxylic acid 634-97-9 1044.28 Pyruvic acid 127-17-3 754.96 Sebacic acid 111-20-6 1566.81 Serine 56-45-1 1018.66 Serotonin 50-67-9 2179.32 Siloxanes_R1 813.43 Siloxanes_R2 1010.96 Siloxanes_R3 1122.81 Siloxanes_R4 1285.35 Siloxanes_R5 1351.31 Siloxanes_R6 1732.10 Siloxanes_R7 1870.61 Siloxanes_R8 2004.15 Siloxanes_R9 2265.33 Siloxanes_R10 2390.65 Siloxanes_R11 2511.31 Sphingosine 123-78-4 2155.51 Squalene 111-02-4 2490.54 Stearamide 124-26-5 2120.35 Stearic acid 57-11-4 1920.02 Succinic acid 110-15-6 978.01 Sucrose and similar disaccharides 57-50-1 2295.03 Tetracosanoic acid 557-59-5 2505.94 Tetradecanedioic acid 821-38-5 1846.06 Threonic acid 12/4/3909 1212.37 Threonic acid/erythronic acid 55220-79-6 1035.35 Threonine 72-19-5 1042.82 Threose/erythrose 95-43-2 1107.67 Trisaccharide 17629-30-0 3029.91 Tryptamine/Norepinephrine 61-54-1 1862.93 Tyrosine 60-18-4 1605.93 Unknown-possibly propylene glycol 714.37 Uracil 66-22-8 999.96 Urea 57-13-6 918.12 Uric acid 69-93-2 1765.22 Uridine 58-96-8 2169.79 Urocanic acid 104-98-3 1675.60 Valine 72-18-4 886.68 Xanthine 69-89-6 1685.17 Xanthosine 146-80-5 2337.18 Xanthurenic acid 59-00-7 1931.58