metabolite_name 1 2 3 4 5 6 7 8 13 14 15 16 17 18 19 20 25 26 27 28 29 30 31 32 2-Deoxyglucose 16.96 16.13 16.39 16.33 16.34 16.19 16.93 16.84 16.84 16.51 16.7 16.58 16.65 16.84 17.24 16.66 16.83 17.24 16.85 16.56 17.44 16.66 16.86 16.99 2-Ethylhexanoic acid 12.7 12.74 12.59 12.49 12.83 13.03 13.19 13.35 14.25 13.42 12.92 13.3 12.72 2-Hydroxybutyric acid 12.29 14.8 14.67 14.99 15.08 15.29 15.25 15.12 15.07 14.92 15.18 15.07 14.83 15.74 14.41 14.5 15.07 14.58 2-Hydroxypyridine 14.85 15.34 15.33 15.47 14.96 15.18 15.28 15.33 15.15 15.4 15.17 15.02 15.27 15.32 15.46 15.18 15.41 15.65 15.64 15.23 15.62 15.35 15.41 15.19 2-Hydroxyvaleric acid 12.33 12.12 12.97 12.32 12.89 12.62 13.27 12.33 12.75 12.32 12.25 12.59 12.18 13.1 12.7 13.43 13.17 13.47 12.88 14.95 13.01 12.58 12.88 2-Ketoleucine/ketoisoleucine 18.98 19.39 19.31 19.36 18.6 19.26 19.72 19.65 19.32 19.6 19.48 19.17 19.56 19.81 19.89 19.6 19.26 20.13 19.86 19.29 19.54 19.56 19.75 19.57 2-Ketovaline 16.88 17.26 16.95 17.08 16.35 17.13 17.29 17.65 16.88 17.51 17.29 16.93 17.41 17.4 17.78 17.49 17.01 17.81 17.64 17.1 17.7 17.39 17.45 17.39 3-Indolelactic acid/tryptophan 12.37 11.56 12.09 12.3 12.14 12.43 12.18 12.84 12.6 12.37 13.04 12.89 13.04 12.8 13.2 11.57 14.14 12.88 13.2 12.95 3-Phenyllactic acid 12.46 12.52 12.86 13.22 12.63 14.02 13.27 13.54 13.11 13.74 14.26 14.04 15.21 13.85 4-Hydroxyphenylpyruvic acid 14.92 15.22 15.01 14.85 14.2 13.84 16.3 16.13 15.53 14.08 15.72 14.53 14.89 15.3 14.63 5-(Hydroxymethyl)furfural 14.66 15.13 15.02 15.23 15.14 15.12 14.65 15.59 15.04 14.61 14.72 14.6 5-Hydroxytryptophan 13.29 12.45 13.12 6-Aminohexanoic acid/delta-Aminolevulinic acid 12.53 13.2 13.58 14.12 13.09 13.28 14.38 13.6 13.53 14.41 13.94 13.96 13.5 14.35 13.78 14.57 13.38 13.34 13.89 Alanine 22.36 22.16 22.32 22.39 22.27 22.43 22.34 22.44 22.41 22.54 22.36 22.51 22.57 22.63 22.74 22.15 22.57 22.76 22.69 22.47 22.81 22.41 22.58 22.55 Aldopentoses 18.14 18.8 18.45 18.22 18.53 18.22 17.16 18.28 18.32 18.73 18.34 18.47 19.01 18.81 18.4 18.91 18.63 16.72 Allantoin 18.23 17.96 18.13 18.23 17.85 18.02 17.7 18.14 17.75 18.02 18.18 18.26 18.05 18.45 18.01 17.66 17.86 17.98 17.96 18.05 18.17 17.64 18.25 17.81 alpha Ketoglutaric acid 19.24 18.97 19.12 19.22 18.58 19.09 19.23 19.52 19.16 19.62 19.27 19.31 19.68 19.61 19.94 19.25 20.03 20.29 19.98 19.59 20.08 19.59 19.69 19.28 alpha-Monopalmitin 19.69 19.72 19.77 19.81 19.2 19.2 19.62 19.84 19.54 19.98 19.5 19.57 19.87 19.66 20.03 20.04 19.42 20.63 20.21 19.75 20.38 19.81 20.39 19.79 alpha-Monostearin 22.8 22.87 23.08 22.89 22.45 22.52 22.65 22.89 22.78 22.97 22.68 22.94 22.89 22.82 23.06 23.13 22.63 23.56 23.41 22.7 23.41 23.01 23.64 22.87 Aminomalonic acid 18.6 18.88 18.97 18.93 18.17 18.38 19.15 18.45 19.29 19.6 19.89 18.81 18.9 19.66 19.65 18.12 18.52 19.46 19.09 18.67 18.77 18.07 19.38 18.9 Arginine 15.04 15.15 15.94 14.81 14.16 15.42 15.66 15.67 14.91 15.62 15.92 15.94 16.22 16.56 16.84 15.45 15.56 15.99 15.62 15.63 17.06 15.47 17.06 15.39 Asparagine 18.36 18.4 18.59 18.64 17.89 18.01 18.4 18.43 18.66 18.96 18.83 18.75 18.86 19.14 19.13 17.82 18.6 19.16 18.81 18.27 18.25 18.31 18.75 18.14 Aspartic Acid 15.64 15.68 15.9 15.73 15.24 15.56 15.94 15.94 15.73 16.24 16.07 15.84 16.18 16.62 15.55 15.84 16.66 16.01 15.99 16.34 16.36 16.14 15.85 Benzoic acid 15.33 15.81 15.85 15.55 14.42 15.62 16.36 16.55 16.06 16.08 16.09 15.73 15.7 15.78 16.64 15.75 16.24 17.1 16.68 15.08 16.15 16.08 16.27 15.98 beta-Alanine 13.77 14.52 14.62 14.13 13.32 13.57 15.11 15.02 14.81 14.95 15.17 14.43 15.01 14.69 15.45 14.71 14.38 15.39 14.9 15.08 14.25 14.38 15.2 15.32 beta-Monopalmitin 13.18 13.76 13.92 14.63 14.96 14.53 beta-Monostearin 17.59 17.79 18.06 17.87 17.17 17.55 17.68 17.86 17.71 18.07 17.8 17.51 17.82 17.7 18.04 17.85 17.41 18.61 18.25 17.6 18.3 17.71 18.58 17.8 Cholesterol 18.54 18.08 18.28 18.18 17.97 18.03 17.77 17.93 18.54 18.11 17.74 18.16 17.52 17.67 17.78 18.04 18.4 18.46 17.33 18.63 17.57 18.07 17.83 Citric acid/isocitric acid 19.12 19.28 18.93 19.37 19.01 19.46 19.2 19.68 18.73 19.64 19.01 19.26 19.37 19.55 19.64 19.34 19.51 20.04 19.61 19.45 19.97 19.72 19.37 19.51 Cysteine/Creatinine (co-elution) 16.71 16.46 16.66 16.72 16.31 16.51 16.75 16.96 16.84 17.12 16.63 17.16 17.22 17.11 17.45 16.82 16.98 17.58 17.32 16.96 16.95 17.09 17.21 17.32 Cysteinesulfinic acid 11.92 13.37 14.73 12.15 Cystine 20.43 20.69 20.6 20.67 20.15 20.42 20.39 20.43 20.43 20.87 20.65 20.36 20.62 21.01 20.82 20.19 20.29 21.09 20.85 20.22 20.85 20.4 20.93 20.56 Erythronic acid/Threonic acid 18.14 18.1 18.18 18.4 17.75 18.15 18.63 18.59 18.41 18.6 18.52 18.31 18.88 18.86 18.99 18.36 18.61 19.13 18.92 18.49 18.94 18.48 18.8 18.5 Ethanolamine 13.07 13.44 13.71 12.99 13.49 13.58 13.71 13.42 13.38 14.09 13.53 13.92 13.44 13.08 13.02 14.21 13.66 13.37 13 13.41 13.66 13.62 Fructose or similar ketohexose 23.97 23.99 24.02 24.01 23.76 23.97 24.12 24.16 24.03 24.32 24.09 24.1 24.24 24.38 24.53 24.15 24.36 24.77 24.49 24.16 24.58 24.32 24.43 24.17 Fumaric acid 15.51 15.55 15.3 15.65 14.85 15.17 15.59 16.03 15.65 15.74 15.69 15.53 16.01 15.96 16.05 15.84 16.03 16.62 16.25 15.52 16.5 15.83 15.88 15.55 gamma-Aminobutyric acid 16.73 17.66 17.15 17.31 16.25 17.14 17.6 18.05 17.51 17.74 17.49 16.7 17.86 17.57 18.17 17.63 17.92 19.18 18.23 16.91 18.7 17.82 17.56 17.22 Gluconic acid or similar sugar acid 17.27 17.21 17.27 17.35 16.82 16.97 17.38 17.4 17.38 17.5 17.58 17.4 17.68 17.7 17.79 17.48 17.3 17.96 17.61 17.23 18.03 17.55 17.65 17.39 Glucose and other aldohexoses 27.92 27.72 27.7 27.58 27.7 27.62 27.68 27.92 27.6 27.68 27.69 27.64 27.34 27.22 27.28 27.71 27.42 27.64 27.75 27.71 27.08 27.35 27.85 28.07 Glutamic acid 23.98 24.21 24.13 24.13 23.61 24.06 24.49 24.45 24.32 24.62 24.65 24.29 24.56 24.8 25.01 24.39 24.39 25.1 24.79 24.34 24.74 24.49 24.89 24.54 Glutamine 21.06 22.44 22.32 21.73 21.23 21.1 22.55 21.19 22.42 22.54 23.1 22.24 22.72 23.25 23 21.79 20.77 22.22 21.59 21.4 20.02 22.07 23.2 22.9 Glyceric acid 15.27 15.25 15.25 15.34 15.08 15.25 15.89 15.9 15.53 15.31 15.19 15.38 15.94 15.86 16.18 15.76 15.89 16.28 16.03 15.56 15.86 15.09 16.06 15.74 Glycerol 20.76 21.79 20.62 20.49 21.39 21.59 20.8 21.89 21.95 22.19 22.07 20.61 22.17 23.09 22.45 21.87 22.16 22.61 22.28 21.79 21.71 20.69 22.28 20.94 Glycerol 1-phosphate 12.59 13.62 13.8 13.5 11.24 13.52 13.63 13.88 14.04 14.39 13.91 13.96 12.77 13.85 14.6 13.47 14.29 14.63 14.4 13.78 14.59 14.01 14.25 14.18 Glycine 23.2 23.09 23.06 23.07 22.78 23.05 23.42 23.48 23.22 23.43 23.33 23.19 23.47 23.42 23.61 23.28 23.56 23.91 23.68 23.37 23.88 23.36 23.61 23.3 Glycolic acid 15.4 15.22 15.4 15.5 15.67 15.59 15.37 15.04 15.67 15.65 15.38 15.34 16.07 15.95 15.12 16.1 15.1 Hexitols 22.22 22.33 22.33 22.08 21.94 22.16 22.46 22.42 22.18 22.46 22.35 22.31 22.59 22.71 22.76 22.46 22.62 23.02 22.66 22.38 22.99 22.57 22.68 22.49 Hexuronic acid 15.32 15.79 13.98 15.72 16 Histidine 19.91 19.87 19.8 20.12 19.64 19.68 19.84 19.97 19.91 20.05 20.14 19.96 19.99 20.17 20.13 19.61 20.23 20.37 20.31 19.88 18.9 20.06 19.81 20.04 Hydroxyprolines 17.36 17.08 17.47 17.25 17.19 17.39 17.47 17.29 17.01 17 16.84 17.59 17.39 17.21 Isoleucine 22.53 22.65 22.77 22.68 22.31 22.7 22.9 23.05 22.97 23.02 23.1 22.66 23.03 23.02 23.05 22.59 22.72 23.46 23.11 22.58 22.8 23.02 23.17 23.07 Isomaltose or similar disaccharide 16.28 16.51 16.29 16.46 15.83 16.1 16.04 16.05 15.99 16.32 16.19 15.9 16.12 16.39 15.91 16.08 15.99 16.87 16.69 15.97 16.38 16.09 16.47 16.38 Ketopentoses 16.68 16.93 14.92 17.97 18.53 17.34 15.39 17.16 14.37 18.32 18.73 18.34 18.47 17.7 17.63 17.19 18.09 17.14 16.72 Lactic acid 27.28 27.31 27.09 27.33 27.11 27.43 27.39 27.61 27.31 27.5 27.2 27.21 27.51 27.42 27.52 27.39 27.47 27.79 27.65 27.3 27.78 27.46 27.49 27.37 Leucine 22.54 22.12 22.43 22.12 21.72 22.14 22.86 22.42 22.41 22.92 22.9 22.65 22.58 23.09 22.81 22.19 22.98 23.26 23 22.65 22.35 22.67 22.7 22.48 Lysine 24.05 24.08 24.08 24.15 23.83 24.07 24.2 24.15 24.04 24.36 24.26 24.06 24.28 24.52 24.48 24.1 24.34 24.64 24.46 24.11 24.66 24.33 24.38 24.26 Malic acid 18.31 18.14 18.09 18.18 17.88 18.24 18.47 18.69 18.42 18.7 18.43 18.29 18.77 18.56 19.02 18.26 18.91 19.36 19.02 18.56 19.24 18.56 18.57 18.45 Maltose or similar disaccharide 14.65 14.49 14.51 14.37 14.57 13.08 14.8 15.05 14.74 14.77 14.72 12.84 14.54 14.58 14.27 15.34 15.17 14.56 14.52 14.63 14.83 14.69 Methionine 19.91 20.06 20.14 20.18 19.48 20.12 20.28 20.32 20.26 20.61 20.51 20.36 20.81 20.85 20.96 20.15 20.5 20.9 20.78 20.38 20.53 20.6 20.84 20.54 Methionine sulfoxide 16.48 15.21 14.67 16.03 14.32 16.15 15.57 15.86 15.01 15.16 14.55 15.06 15.4 15.77 15.19 15.36 16.24 14.04 15.21 16.67 14.98 15.05 15.86 Methylglutamic acid 12.76 14.07 13.07 13.63 11.98 12.81 13.33 13.85 13.56 14.1 14.1 13.47 14.21 13.69 13.97 13.5 Myoinositol 22.84 22.91 22.87 22.87 22.45 22.64 22.83 22.74 22.84 23.11 23 22.81 22.96 23.14 23.11 22.83 22.96 23.49 23.16 22.84 23.32 22.9 23.13 22.94 Myristic acid or Pentadecanol 15.37 14.91 15.54 15.56 14.98 15.39 15.28 16.5 15.27 15.86 15.57 15.51 15.81 15.54 16.26 15.18 15.98 15.9 15.84 15.65 16.68 15.82 16.21 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 12.9 13.01 13.14 13.36 13.05 13.38 Nicotinamide 15.39 13.04 14.92 14.61 14.93 15.21 15.46 15.44 15.47 14.47 15.52 16.2 15.52 15.51 16.24 15.93 15.17 16.14 15.32 15.62 15.19 Norepinephrine/Methyltryptamine 12.09 12.61 13.2 12.7 13.3 13.01 12.8 12.93 12.61 Ornithine 21.67 21.75 21.84 21.71 21.41 21.61 21.88 21.67 21.67 22.14 22.08 21.77 22.01 22.27 22.4 21.58 21.79 22.36 21.99 21.82 21.86 22.34 22.27 21.98 Palmitic acid 19.62 19.58 19.43 19.34 19.22 19.52 19.84 19.76 19.76 19.54 19.88 19.48 19.95 19.85 19.75 19.91 20.1 20.29 20.09 19.18 19.96 19.24 19.44 19.53 Pantothenic acid 18.47 18.63 18.7 18.49 18.22 18.37 18.7 18.73 18.51 19.04 18.78 18.4 18.8 18.99 19.03 18.7 18.86 19.31 18.9 18.48 19.28 18.81 19 18.69 Pentitols 18.11 17.78 17.77 18.11 17.89 18.17 18.26 18.45 17.8 18.11 18.02 18.18 18.28 18.31 18.48 18.22 18.51 18.56 18.57 18.32 18.83 18.37 18.37 18.09 Pentonic acids 13.6 14.25 13.43 14.51 14.64 14.11 16.02 15 15.39 14.38 14.35 Phenylalanine 22.53 22.51 22.49 22.48 22.12 22.48 22.91 22.78 22.65 22.91 22.87 22.71 22.97 23.15 23.33 22.57 22.86 23.3 23.09 22.72 23.18 22.81 23.1 22.9 Phosphoric acid 20.28 19.54 19.66 19.76 19.93 19.86 20.08 20.26 20.24 20.59 19.48 20.02 20.7 19.21 20.93 19.87 21.61 20.84 20.81 20.06 22.07 20.38 20.29 20 Proline 21.29 20.92 20.86 20.98 20.91 21.26 21.16 21.52 21.17 21.23 21.07 21.02 21.43 21.41 21.48 20.9 21.64 21.72 21.67 21.31 21.71 21.22 21.23 21.22 Pseudouridine 14.14 14.94 14.27 14.89 13.89 14.27 14.65 14.73 14.61 14.91 15.54 14.71 14.42 15.38 14.97 15.41 15.89 15.18 14.61 15.82 14.9 15.74 15.56 Putrescine 12.53 13.2 13.58 14.12 13.09 13.28 14.38 13.6 13.53 14.41 12.84 13.94 13.96 13.5 14.35 13.78 14.57 13.38 13.34 13.89 Pyridoxine 18.88 18.87 19.26 18.82 17.61 18.72 18.9 19.2 18.62 19.09 18.66 18.8 19.26 18.91 20.25 20.07 20.33 19.95 19.02 19.17 19.53 18.94 15.83 Pyruvic acid 19.67 20.43 20.3 20.1 19.46 19.83 20.12 20.17 20.19 20.64 20.44 20.02 20.05 20.64 20.59 20 19.52 20.53 20.54 20.1 19.48 20.02 20.5 20.27 Serine 22.54 22.49 22.57 22.53 22.31 22.56 22.85 22.74 22.53 22.97 22.9 22.66 23.09 23.18 23.41 22.49 22.8 23.39 22.99 22.78 22.95 22.93 23.15 22.99 Serotonin 12.62 12.22 12.57 11.73 12.56 Stearic acid 20.03 19.91 20.29 20.17 19.58 19.92 20.07 20.57 20.01 20.32 20.13 19.63 20.05 19.98 20.38 20.1 20.15 20.67 20.35 19.93 20.69 19.93 20.22 19.69 Succinic acid 19.83 19.86 19.73 19.74 19.41 19.71 20.32 20.33 19.97 20.22 20.22 19.76 20.28 20.37 20.63 20.07 20.1 20.93 20.47 19.91 20.56 20.02 20.39 20.09 Threitol/Erythritol 20.54 20.5 20.53 20.5 20.12 20.41 20.94 20.97 20.71 21.01 20.95 20.64 21.03 21.03 21.27 20.85 20.96 21.37 21.09 20.71 21.33 20.93 21.05 20.83 Threonine 23.12 22.97 22.98 23.15 22.82 23.14 23.38 23.47 23.27 23.43 23.38 23.27 23.83 23.79 23.99 23.01 23.67 23.98 23.71 23.41 23.73 23.43 23.79 23.55 Thymine 12.1 15.15 13.8 14.41 13.73 Tryptophan 19.94 20.08 19.98 20 19.63 19.84 19.98 19.95 20.06 20.33 20.29 20.03 20.16 20.54 20.36 19.76 20.09 20.73 20.44 20.05 20.55 20.23 20.57 20.41 Tyrosine 23.32 23.23 23.39 23.3 23.02 23.27 23.49 23.41 23.3 23.55 23.45 23.34 23.59 23.73 23.65 23.25 23.63 23.88 23.63 23.39 23.82 23.48 23.6 23.41 Uracil 14.46 14.99 15.18 14.97 9.54 15.19 15.72 15.82 14.2 15.54 15.65 15.07 15.36 16.01 16.16 15.04 14.95 16.37 16.12 14.83 15.72 15.45 15.94 15.6 Urea 21.99 22.09 21.9 22.12 21.5 22.03 22.43 22.47 22.27 22.48 22.46 22.06 22.5 22.52 22.73 22.34 22.37 22.9 22.68 22.22 22.79 22.3 22.52 22.34 Uric acid 15.68 16.38 16.45 16.49 15.7 16.33 16.38 16.59 16.31 16.88 16.63 16.53 16.73 16.97 16.94 16.37 16.6 17.18 16.95 16.5 17.15 16.67 17.07 16.67 Valine 22.28 22.13 22.19 22.15 21.82 22.13 22.5 22.32 22.4 22.59 22.53 22.3 22.49 22.79 22.7 21.81 22.36 22.85 22.61 22.26 22.61 22.48 22.7 22.41 Xanthine 15.25 16.2 15.73 16.28 14.86 15.51 16.22 15.93 15.51 16.68 16.79 15.99 16.27 16.58 16.8 15.72 16.11 17.02 16.78 16.11 16.8 16.37 16.91 16.43 metabolite_name CAS 2-Deoxyglucose 61-58-5 2-Ethylhexanoic acid 149-57-5 2-Hydroxybutyric acid 565-70-8 2-Hydroxypyridine 142-08-5 2-Hydroxyvaleric acid 617-31-2 2-Ketoleucine/ketoisoleucine 816-66-0 2-Ketovaline 759-05-7 3-Indolelactic acid/tryptophan 1821-52-9 3-Phenyllactic acid 828-01-3 4-Hydroxyphenylpyruvic acid 156-39-8 5-(Hydroxymethyl)furfural 67-47-0 5-Hydroxytryptophan 4350-09-8 6-Aminohexanoic acid/delta-Aminolevulinic acid 60-32-2 Alanine 56-41-7 Aldopentoses 24259-59-4 Allantoin 97-59-6 alpha Ketoglutaric acid 328-50-7 alpha-Monopalmitin 542-44-9 alpha-Monostearin 123-94-4 Aminomalonic acid 1068-84-4 Arginine 74-79-3 Asparagine 70-47-3 Aspartic Acid 56-84-8 Benzoic acid 65-85-0 beta-Alanine 107-95-9 beta-Monopalmitin 23470-00-0 beta-Monostearin 31566-31-1 Cholesterol 57-88-5 Citric acid/isocitric acid 5949-29-1 Cysteine/Creatinine (co-elution) 52-90-4 Cysteinesulfinic acid 1115-65-7 Cystine 56-89-3 Erythronic acid/Threonic acid 13752-84-6 Ethanolamine 141-43-5 Fructose or similar ketohexose 57-48-7 Fumaric acid 110-17-8 gamma-Aminobutyric acid 56-12-2 Gluconic acid or similar sugar acid 526-95-4 Glucose and other aldohexoses 50-99-7 Glutamic acid 56-86-0 Glutamine 56-85-9 Glyceric acid 473-81-4 Glycerol 56-81-5 Glycerol 1-phosphate 34363-28-5 Glycine 56-40-6 Glycolic acid 79-14-1 Hexitols 87-78-5 Hexuronic acid 14982-50-4 Histidine 5934-29-2 Hydroxyprolines 51-35-4 Isoleucine 443-79-8 Isomaltose or similar disaccharide 499-40-1 Ketopentoses 488-84-6 Lactic acid 79-33-4 Leucine 61-90-5 Lysine 56-87-1 Malic acid 617-48-1 Maltose or similar disaccharide 69-79-4 Methionine 63-68-3 Methionine sulfoxide 3226-65-1 Methylglutamic acid 6753-62-4 Myoinositol 87-89-8 Myristic acid or Pentadecanol 629-76-5 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 Nicotinamide 98-92-0 Norepinephrine/Methyltryptamine 51-41-2 Ornithine 70-26-8 Palmitic acid 57-10-3 Pantothenic acid 137-08-6 Pentitols 87-99-0 Pentonic acids 17812-24-7 Phenylalanine 63-91-2 Phosphoric acid 7664-38-2 Proline 147-85-3 Pseudouridine 1445-07-4 Putrescine 110-60-1 Pyridoxine 65-23-6 Pyruvic acid 127-17-3 Serine 56-45-1 Serotonin 50-67-9 Stearic acid 57-11-4 Succinic acid 110-15-6 Threitol/Erythritol 6968-16-7 Threonine 72-19-5 Thymine 65-71-4 Tryptophan 73-22-3 Tyrosine 60-18-4 Uracil 66-22-8 Urea 57-13-6 Uric acid 69-93-2 Valine 72-18-4 Xanthine 69-89-6