metabolite_name A08 A09 A10 A11 A12 A32 A33 A34 A50 A52 A05 A106 A108 A109 A110 A111 A45 A46 A47 A48 2-Hydroxypyridine 16.22 16.61 16.56 15.98 16.24 16.45 16.35 16.46 17 16.76 16.37 16.34 16.26 16.29 16.18 16.44 16.17 16.36 16.19 16.28 Pyruvic acid 14.03 17.31 16.23 16.12 15.1 16.05 17.01 17.46 18.15 17.99 16.72 17.44 17.39 15.57 16.51 16.14 16.5 16.61 16.06 15.11 Lactic acid 24.74 24.96 24.28 24.9 24.93 23.97 24.68 24.94 25.27 25.03 24.02 24.93 24.51 25.18 23.85 23.75 24.64 23.92 24.03 24.15 Alanine 18.54 19.89 18.98 19.26 19.51 17.75 18.33 19.01 19.87 19.33 18.5 19.01 18.38 19.93 18.5 18.47 19.09 18.75 18.95 19.27 beta-Hydroxybutyric acid 14.95 15.31 16.29 16.31 15.52 14.85 15.34 14.59 15.8 15.61 15.71 14.82 15.34 15.17 17.13 17.25 O-Methylphosphate 16.35 15.34 15.17 14.62 17.27 Dehydroalanine (possibly from cysteine) 16.63 17.35 17.15 17.18 16.75 15.78 16.28 17.1 17.17 17.16 16.48 16.38 16.64 17.33 17.12 16.7 16.52 15.6 16.62 16.93 Valine 15.91 16.66 16.18 16.17 16.44 15.94 15.55 16.48 16.6 16.59 16.29 16.96 16.1 17.63 16.08 16.3 16.91 16.51 16.91 17.06 gamma-Hydroxybutyric acid 14.39 15.7 16.37 12.28 15.12 15.55 12.34 17.25 14.06 Urea 23.04 22.41 22.39 21.78 22.46 22.62 22.65 23.21 23.38 23.5 22.32 22.5 22.67 23.64 22.12 22.99 22.54 22.62 22.93 22.91 Benzoic acid 15.82 16.02 16.05 15.69 15.78 15.82 16.05 16.19 16.94 16.67 15.79 16.03 15.43 16.56 15.53 15.91 15.35 15.99 16.14 16.09 Ethanolamine 14.86 16 14 14.91 15.06 14.5 14.97 15.07 15.15 15.27 15.35 13.84 14.48 14.25 13.67 14.28 13.7 Phosphoric acid 25.31 25.12 25.24 25.27 25.17 25.12 25.3 25.39 26.03 25.91 24.91 25.36 25.25 25.68 25.22 25.02 25.04 25.35 25.3 25.34 Glycerol 19.91 19.83 19.51 19.43 19.56 19.39 19.12 20.12 19.99 23.61 19.16 19.15 16.51 19.83 18.96 19.24 19.48 19.71 19.31 19.43 Isoleucine 14.61 15.37 14.96 14.98 14.95 14.19 14.27 15.94 18.01 16.3 14.55 16.16 14.03 15.87 14.45 15.58 14.84 15.45 16.23 16.2 Proline 11.86 13.49 13.19 12.29 8.83 12.51 Glycine 20.17 21.15 20.99 21.1 20.84 19.83 20.3 20.57 21.92 21.04 20.54 20.82 20.2 21.46 21.13 21.06 20.72 20.95 20.49 21.39 Succinic acid 18.99 17.11 18.75 16.06 18.82 15.45 16.17 17.56 17.68 16.97 17.29 14.34 19.5 16.72 17.67 16.39 18.24 18.81 19.27 Fumaric acid 16.26 16.65 15.96 16.37 15.72 15.51 15.11 17.34 17.2 16.74 14.51 16.2 15.91 16.67 16.2 14.83 16.39 16.54 16.76 16.55 Serine 17.53 17.5 17.32 17.43 16.96 16.39 16.66 17.78 18.5 18.42 17 18.72 17.05 18.39 18.53 17.75 17.45 18.47 17.64 18.99 Threonine 18.02 18.07 17.36 18.06 17.23 16.69 17.24 18.18 18.65 18.28 17.08 18.61 17.49 19.05 18.02 17.98 18.01 18.44 18.2 19.21 beta-Alanine 14.37 15.51 15.39 15.23 14.42 15.36 15.4 15.05 15.95 14.28 16.26 14.72 15.7 14.75 15.4 17.07 16.43 15.03 15.33 14 Aminomalonic acid 15.95 15.89 15.56 16.04 15.01 14.99 15.35 16.79 15.32 15.26 17.04 14.7 16.39 15.76 16.03 15.43 15.6 14.96 16.56 Malic acid 19.18 19.58 18.96 19.29 18.95 18.89 18.28 20.44 19.99 19.83 17.84 19.05 18.56 19.54 18.85 18.1 19.72 19.83 19.69 19.47 Mandelic acid 15.27 15.11 15.19 14.53 14.92 12.24 15.05 15.78 15.74 15.27 14.8 14.93 15.05 Nicotinamide 15.27 15.11 15.19 14.53 14.92 12.24 15.05 15.78 14.94 14.75 15.74 15.27 14.8 14.93 15.05 14.65 Aspartic acid 16.24 15.51 15.51 15.37 15.15 16.37 17.67 16.56 16.18 17.24 16.66 16.75 16.93 16.63 16.17 17.14 16.6 16.76 Methionine 16.24 15.51 15.17 15.37 15.48 16.37 16.56 16.75 15.5 16.76 Hydroxyprolines 15.2 14.83 15.1 15.34 14.26 14.56 14.51 14.64 15.85 15.53 14.87 17.04 15.37 16.2 16.3 16.87 16.26 14.97 15.54 15.82 Creatinine 22.69 22.14 22.06 22.73 22.35 22.16 22.41 23.11 23.38 23.76 22.54 22.56 22.57 23.45 22.46 22.1 22.62 22.83 22.83 22.98 2-Hydroxyglutaric acid 15.94 15.24 15.38 15.65 15.02 15.05 13.36 16.55 15.22 16.08 15.38 14.66 15.18 16.03 14.42 15.46 15.57 15.3 15.53 14.73 Phosphoenolpyruvic acid 12.55 13.6 12.89 13.63 14.22 12.6 12.24 15.59 14.06 12.56 14.01 14.01 Hypotaurine 17.47 17.79 16.69 17.41 16.47 16.11 16.17 17.34 17.81 16.93 16.82 17.47 18.19 17.84 16.87 16.87 16.26 16.22 Glutamic acid 19.17 17.14 17.42 18.65 17.39 16.82 16.7 18.94 19.93 20.52 19.35 20.11 19.59 19.94 19.53 20.03 19.51 19.2 19.03 18.42 Phenylalanine 16.41 15.93 15.53 16.18 15.36 15.44 15.5 15.87 16.59 16.75 16.14 16.95 15.98 17.19 16.65 16.97 15.91 16.58 16.34 16.55 N-Acetylaspartic acid 14.72 13.5 13.99 12.85 13.92 Pyrophosphate 18.42 16.7 18.93 15.64 18.87 16.66 16.84 17.99 20.25 19.04 20.53 17.61 16.29 19.11 17.95 20.71 16.76 18.47 19 19.65 Taurine 24.83 25.02 24.94 25.13 25.11 24.76 24.86 25.11 25.47 25.45 25.47 24.87 25.31 25.65 25.09 25.53 25.21 25.11 25.3 25.52 2-Aminoadipic acid 15.56 15.47 16.57 16.9 17.88 12.15 17.6 14.44 17.95 18.61 17.27 19.25 16.57 16.67 17.99 Pentitols 14.17 13.03 12.86 14.99 15.14 13.19 14 15.35 14.02 12.89 Dihydroxyacetone phosphate 13.42 13.4 12.64 13.77 14.31 13.58 13.44 12.79 Glycerol 1-phosphate 20.49 21.28 20.33 20.07 20.78 17.89 19.69 21.34 21.25 21.61 19.4 21.06 21.1 21.42 20.94 20.53 20.82 20.39 20.39 20.42 Glutamine 17.53 16.47 17.26 16.91 16.78 15.06 15.97 17.56 18.41 18.67 16.06 19.02 16.47 17.41 18.11 18.14 17.18 18.35 16.85 18.2 2-Phosphoglyceric acid 12.79 14.73 14.99 12.55 13.76 13.22 13.51 11.7 O-Phosphocolamine 16.19 16.09 16.4 16.13 16.11 15.25 15.1 15.46 15.36 14.2 15.85 16.87 15.97 14.69 16.63 16.43 15.8 15.19 15.84 15.98 3-Phosphoglyceric acid 17.33 16.75 16.26 15.95 16.74 13.62 16.63 17.72 17.72 18.78 16.47 18.63 17.87 17.74 17.58 17.5 17.86 16.7 16.9 16.59 Hypoxanthine 14.27 13.02 11.92 15.15 11.62 15.39 14.46 Citric acid/isocitric acid 18.1 17.14 18.08 16.77 17.11 18.14 15.79 17.99 17.84 18.36 17.95 17.74 17.07 18.12 17.4 18.08 17.5 18.56 18.33 19.17 Ornithine 12.27 12.76 15.23 15.41 15.59 14.46 15.1 Dehydroascorbic acid 17.23 17.36 17.35 16.55 17.33 16.85 16.91 17.04 18.03 18.26 17.46 18.41 16.76 18.32 16.68 17.6 17.15 16.81 17.07 17.33 Myristic acid or Pentadecanol 18.09 17.63 17.79 17.5 17.95 17.64 17.65 17.89 18.25 18.9 17.99 17.83 17.7 18.68 17.44 17.88 17.46 17.83 18.11 17.74 Fructose or similar ketohexose 16.6 15.91 15.01 14.23 14.99 15.64 15.01 18.11 16.03 15.5 15.51 14.77 16.96 12.72 13.98 16.25 17.02 16.03 17.75 Adenine 12.99 12.48 12.98 11.69 13.99 13.26 14.27 14.83 13.67 13.4 12.02 13.9 Glucose and other aldohexoses 22.81 22.13 20.37 22.17 22.95 21.59 21.88 23.65 22.67 23.72 23.66 23.27 22.94 23.27 22 23.35 23.22 23.54 22.9 24.17 Lysine 17.14 17.35 17.57 18.6 17.98 17.29 16.37 18.28 18.25 16.94 17.21 18.63 17.77 17.86 18.6 18.39 19.01 18.84 19.4 19.65 Hexitols 15.37 15.13 17.21 14.64 15.14 17.37 14.49 16.63 15.91 15.9 15.26 14.8 14.34 15.66 14.76 15.75 13.49 17.04 17.51 17.94 Hexuronic acid 15.06 13.47 13.13 Tyrosine 16.28 15.96 16 15.85 16.33 15.29 15.89 16.05 17.57 16.68 15.95 17.14 15.63 16.97 17.01 16.96 15.82 16.53 16.23 16.62 Pentadecanoic acid/Hexadecanol 14.57 13.77 14.22 14.17 13.82 14.35 14.37 14.04 14.22 13.25 14.98 13.92 13.94 14.25 14.64 13.04 Ononitol or similar methoxyinositol 15.13 14.28 13.28 14.74 14.56 15.78 15.14 15.79 15.98 15.83 15 15.52 13.94 15.68 15.11 15.79 15.06 16.57 Pantothenic acid 13.03 12.97 13.71 14.1 14.36 12.76 13.78 Palmitoleic acid 16.14 16.27 15.88 13.04 14.07 15.42 Palmitic acid 22.15 21.81 21.93 21.82 22.13 21.6 21.68 21.77 22.29 22.79 21.81 22.02 21.74 22.7 21.71 21.96 21.41 21.8 21.99 21.6 Myoinositol 19.81 19.27 20.73 19.74 20 19.63 20.16 20.63 20.27 20.75 19.97 21.04 19.66 20.8 20.38 20.44 20.46 19.72 20.21 21.14 Uric acid 12.77 13.81 15.07 13 13.61 13.11 14.45 12.32 13.02 13.9 15.09 11.32 13.17 11.99 14.79 14.22 15.3 Ketopentose-5-phosphate 12.15 12.62 Heptadecanoic acid/Octadecanol 16.43 15.92 16.13 15.7 16.43 15.7 14.51 15.61 16.27 16.79 16 16.34 15.85 16.53 15.99 16.27 15.47 16.06 16.25 15.6 Glutathione (reduced) 15.58 15.29 13.59 11.11 13.24 13.67 14.31 14.38 14.96 15.41 15.55 10.62 Linoleic acid 17.47 16.77 16.78 17.18 17.39 15.77 16.31 16.85 17.03 17.58 16.93 18.34 17.34 18.5 17.66 17.88 17.85 17.27 17.73 17.83 Tryptophan 13.7 14.08 11.84 12.98 13.36 13.64 13.81 13.55 14.41 13.68 13.17 11.94 13.62 14.21 Oleic acid 18.18 18.06 18.99 18.4 18.07 17.8 18.26 18.13 18.49 19.05 18.58 19 18.48 19.54 18.93 18.91 18.71 17.96 18.11 18.74 Stearic acid 22.31 21.84 22.29 21.91 22.41 21.8 21.51 21.94 22.49 23 21.8 22.34 22.02 22.79 22.07 22.15 21.49 22.14 22.28 21.82 Fructose-6-phosphate 20.08 17.52 18.25 16.83 19.99 14.73 16.45 20.59 19.62 18.84 21.99 19.22 15.77 20.68 18.15 19.98 21.35 17.76 15.35 17.71 Glucose-6-phosphate 21.86 19.35 18.25 18.66 21.78 16.4 18.27 20.59 21.37 20.32 22.04 21.09 18.09 22.27 19.9 22.14 21.35 17.76 17.18 18.76 Arachidonic acid (also Eicosapentaenoic acid) 15.19 15.12 15.67 15.37 15.48 16.89 17.41 15.96 16.62 15.41 16.96 15.32 15.53 15.57 15.81 15.31 14.6 Myoinositol-2-phosphate 15.1 14.43 13.37 14.14 13.75 12.61 13.93 14.61 14.51 15.59 16.01 13.51 14.91 16.01 13.07 13.52 Arachidic acid/ 1-Heneicosanol 12.88 12.04 12.44 12.75 12.39 13.33 11.61 beta-Monopalmitin 14.94 14.65 14.88 14.49 14.51 13.99 13.92 15.66 15.91 14.69 14.92 14.65 14.84 14.8 13.36 14.68 14.32 Docosahexaenoic acid 19.47 19.41 19.01 19.27 19.22 18.03 18.38 19.12 19.37 19.81 18.81 18.65 18.93 19.66 18.56 18.62 18.35 18.28 18.55 18.93 Adenosine/Inosine 17.9 15.15 14.95 17.52 17.6 17.87 16.91 15.72 14.42 15.66 15.58 19.21 15.73 16.49 14.4 15.3 15.21 15.25 15.16 17.33 alpha-Monopalmitin 20.54 20.23 20.64 20.21 20.5 20.07 19.97 20.32 20.81 21.06 20.39 20.52 20.14 20.64 20.27 20.56 20 20.43 20.42 20.15 Sucrose and similar disaccharides 15.13 13.71 16.83 14.13 15.96 13.34 17.46 15.11 15 14.26 14.97 16.14 15.25 Fructose 1,6-bisphosphate 15.36 14.55 14.3 14.81 14.04 14.98 Maltose or similar disaccharide 15.76 17.32 14.99 17.35 15.4 15.81 16.63 17.25 17.9 17.52 15.14 19.07 18.15 15.71 15.97 14.47 17.62 16.3 16.11 15.46 beta-Monostearin 17.45 17.1 17.73 16.83 17.62 17.12 16.78 17 17.8 17.62 17.3 17.64 16.66 16.58 16.93 17.76 16.73 17.51 17.22 16.93 alpha-Monostearin 22.98 22.81 23.18 22.63 23.15 22.81 22.74 22.97 23.35 23.32 22.91 23.16 22.6 22.78 22.78 23.07 22.51 23.09 22.98 22.78 Squalene 14.97 14.66 13.75 14.43 15.07 14.53 13.83 14.5 13.18 13.6 14.42 13.67 Inosine 5'-monophosphate 21.52 21.78 20.8 21.42 20.56 20.88 20.88 21.2 20.41 21.77 17.59 21.87 21.22 20.49 20.93 17.98 20.44 20.6 19.83 19.3 Adenosine-5-monophosphate 18.84 16.79 19.74 15.63 19.37 17.17 14.36 17.32 18.47 17.74 19.08 17.17 15.55 16.94 18.53 19.51 14.84 18.44 19.02 18.99 alpha-Tocopherol 13.51 12.63 13.47 12.77 13.42 12.59 13.26 13.59 12.09 12.58 13.69 Cholesterol 22.23 22.1 23.79 22.7 22.25 22 22.27 23.09 22.9 23.21 21.7 22.62 22.04 22.67 22.98 22.4 22.74 22.56 22.29 22.81 Campesterol 15.28 13.95 14.79 14.51 13.92 15.15 Trisaccharide 16.68 18.04 14.99 17.82 15.2 13.29 17.35 17.85 18.94 17.63 19.32 18.92 16.31 16.29 13.23 18.33 15.41 15.48 metabolite_name CAS Retention Time Reverse SimPeak 2-Hydroxypyridine 0142-08-05 6.4598 97.6 9 Pyruvic acid 127-17-3 6.6255 95.1 11 Lactic acid 79-33-4 6.791 98.2 15 Alanine 56-41-7 7.4341 98 19 beta-Hydroxybutyric acid 150-83-4 8.2805 81.3 28 O-Methylphosphate 812-00-0 8.566 78.9 30 Dehydroalanine (possibly from cysteine) 52-90-4 8.8168 91.3 33 Valine 72-18-4 9.1038 95.8 38 gamma-Hydroxybutyric acid 502-85-2 9.3937 78.2 42 Urea 57-13-6 9.5251 98.8 44 Benzoic acid 65-85-0 9.6276 95 46 Ethanolamine 141-43-5 9.8592 75 49 Phosphoric acid 7664-38-2 9.8939 97.7 50 Glycerol 56-81-5 9.9159 79.7 51 Isoleucine 443-79-8 10.2133 88.1 55 Proline 147-85-3 10.2897 85.1 57 Glycine 56-40-6 10.4032 99 59 Succinic acid 110-15-6 10.4924 90 60 Fumaric acid 110-17-8 10.9967 95.5 63 Serine 56-45-1 11.1137 96.9 64 Threonine 72-19-5 11.4594 96.5 66 beta-Alanine 107-95-9 12.044 92 69 Aminomalonic acid 1068-84-4 12.5555 59.1 74 Malic acid 617-48-1 12.7785 96.4 76 Mandelic acid 90-64-2 12.8206 81.7 77 Nicotinamide 98-92-0 12.821 86.9 78 Aspartic acid 56-84-8 13.1915 85.4 81 Methionine 63-68-3 13.1978 79.3 82 Hydroxyprolines 51-35-4 13.2775 95.6 84 Creatinine 60-27-5 13.642 96.4 89 2-Hydroxyglutaric acid 13095-48-2 13.8534 92.2 90 Phosphoenolpyruvic acid 0138-08-09 14.1244 73 92 Hypotaurine 300-84-5 14.2006 90.4 94 Glutamic acid 56-86-0 14.3985 97.4 95 Phenylalanine 63-91-2 14.5151 94.9 96 N-Acetylaspartic acid 997-55-7 14.8164 72.8 99 Pyrophosphate 2466-09-03 14.8482 97.8 100 Taurine 107-35-7 14.999 99 103 2-Aminoadipic acid 542-32-5 15.4525 84.4 109 Pentitols 488-82-4 15.5315 76.4 110 Dihydroxyacetone phosphate 62147-49-3 15.7737 71.8 111 Glycerol 1-phosphate 34363-28-5 15.983 98.8 114 Glutamine 56-85-9 16.1448 90.4 116 2-Phosphoglyceric acid 70195-25-4 16.1656 69.8 117 O-Phosphocolamine 1071-23-4 16.2394 85.3 118 3-Phosphoglyceric acid 0820-11-1 16.4685 94.3 120 Hypoxanthine 68-94-0 16.5299 82.8 121 Citric acid/isocitric acid 5949-29-1 16.6159 95.3 122 Ornithine 70-26-8 16.6374 80.4 123 Dehydroascorbic acid 490-83-5 16.94 90.6 127 Myristic acid or Pentadecanol 544-63-8 16.9875 95.4 128 Fructose or similar ketohexose 57-48-7 17.2195 84 131 Adenine 73-24-5 17.192 87.6 132 Glucose and other aldohexoses 50-99-7 17.4407 98.8 137 Lysine 56-87-1 17.7248 97.1 141 Hexitols 50-70-4 17.8162 84.4 142 Hexuronic acid 14982-50-4 17.8353 78.7 145 Tyrosine 60-18-4 17.8956 95.5 146 Pentadecanoic acid/Hexadecanol 1002-84-2 17.9985 87 148 Ononitol or similar methoxyinositol 6090-97-7 18.0521 63.4 149 Pantothenic acid 0137-08-06 18.3986 72.9 153 Palmitoleic acid 373-49-9 18.7562 77 154 Palmitic acid 57-10-3 18.9683 98 157 Myoinositol 87-89-8 19.3843 95.2 159 Uric acid 69-93-2 19.4218 82.8 160 Ketopentose-5-phosphate 60802-29-1 19.4779 75.3 161 Heptadecanoic acid/Octadecanol 0506-12-7 19.8973 89.4 164 Glutathione (reduced) 70-18-8 20.0757 87.7 166 Linoleic acid 60-33-3 20.5077 80 169 Tryptophan 73-22-3 20.5357 83.2 170 Oleic acid 112-80-1 20.5592 95 171 Stearic acid 57-11-4 20.7888 96.4 173 Fructose-6-phosphate 643-13-0 21.3031 81.4 174 Glucose-6-phosphate 56-73-5 21.3924 98.2 175 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 21.8775 76.9 178 Myoinositol-2-phosphate 103529-92-6 22.2273 73 179 Arachidic acid/ 1-Heneicosanol 506-30-9 22.4642 76.6 180 beta-Monopalmitin 23470-00-0 23.3322 89 182 Docosahexaenoic acid 6217-54-5 23.4072 98 183 Adenosine/Inosine 58-61-7 23.4721 74.6 184 alpha-Monopalmitin 542-44-9 23.5968 98.3 185 Sucrose and similar disaccharides 57-50-1 23.9669 72.4 187 Fructose 1,6-bisphosphate 488-69-7 24.4949 75 188 Maltose or similar disaccharide 69-79-4 24.7387 82.2 189 beta-Monostearin 31566-31-1 24.7783 93.9 190 alpha-Monostearin 123-94-4 25.0394 99 192 Squalene 0111-02-04 25.3599 65.7 193 Inosine 5'-monophosphate 131-99-7 26.4791 97.4 196 Adenosine-5-monophosphate 61-19-8 26.9745 90.5 197 alpha-Tocopherol 10191-41-0 27.5482 79.9 198 Cholesterol 57-88-5 27.7068 95.4 200 Campesterol 474-62-4 28.4394 80.8 201 Trisaccharide 1109-28-0 30.7688 83.3 202