metabolite_name PBS Ctl 1 PBS Ctl 2 PBS Ctl 3 PBS Ctl 4 PBS Ctl 5 PBS Ctl 6 PBS Ctl 7 PBS Ctl 8 PBS Ctl 9 PBS Ctl 10 30mg/kg Sor 1 30mg/kg Sor 2 30mg/kg Sor 3 30mg/kg Sor 4 30mg/kg Sor 5 30mg/kg Sor 6 30mg/kg Sor 7 30mg/kg Sor 8 30mg/kg Sor 9 30mg/kg Sor 10 1,5-Anhydroglucitol 18.26 18.57 18.67 18.89 18.33 18.14 19.49 18.62 18.39 18.02 18.5 15.44 18.55 18.04 16.77 18.55 19.18 19.29 16.83 19 2-Aminoadipic acid 21.69 22.01 22.3 21.43 21.42 21.64 21.9 22.03 20.8 20.48 22.11 19.02 22.26 21.07 21.31 21.84 22.29 22.29 19.16 22.34 2-Hydroxypyridine 18.08 18.72 18.67 18.24 17.73 18.13 18.23 19.1 18.03 18.67 17.98 15.75 18.53 17.34 17.46 18.04 18.16 18.19 17.53 18.81 5'-Deoxy-5'-(methylthio) adenosine 14.55 13.16 14.45 13.42 13.55 13.98 15.11 15.65 15.54 14.55 14.29 12.9 15.19 14.67 14.98 15.3 6-Hydroxynicotinic acid 17.93 15.71 17.3 17.63 17.77 17.98 18.68 17.72 18.95 18.13 16.72 15.57 17.06 14.41 17.98 16.63 17.68 18.7 17.55 16.86 Adenine 18.59 18.98 19.38 18.56 18.48 18.71 19.21 18.94 17.38 17.95 18.98 16.19 19.11 17.8 18.09 18.68 19.37 19.66 16.53 19.44 Adenosine-5-monophosphate 24.3 23.8 24.58 23.17 24.27 23.97 23.72 23.34 22.71 22.38 22.27 19.62 23.43 20.98 22.62 23.06 24.49 23.56 20.74 23.45 Adenosine/Inosine 20.85 19.99 21.33 17.62 20.07 19.08 17.86 18.8 20.21 16.97 19.9 17.29 19.44 16.99 19.61 17.34 20.21 19.58 17.85 17.68 Alanine 21.37 21.62 22.14 21.48 21.32 21.67 22 21.64 21.07 20.1 22.27 18.68 21.62 21.03 20.74 21.75 21.83 21.95 19.57 21.63 alpha-Monopalmitin 23.55 23.7 24.14 23.27 23.44 23.45 23.91 24.5 23.83 23.44 24.01 21.74 24.11 22.96 22.95 23.63 24.11 24.28 22.4 24.43 alpha-Monostearin 26.22 26.62 26.72 26.02 26.2 26.21 26.54 26.02 26.56 26.26 26.82 24.81 26.73 25.87 25.82 26.39 26.87 26.7 25.44 27.09 alpha-Tocopherol 16.15 15.63 16.26 15.69 15.9 16.32 16.47 14.58 12.74 12 16.47 15.75 16.2 15.72 16.21 16.49 16.9 11.89 14.64 Arachidic acid/ 1-Heneicosanol 18.01 17.71 18.19 18.01 16.63 17.38 18.06 17.58 16.38 15.45 17.47 13.48 17.58 17.45 17.19 17.44 18.4 18.56 13.87 18.16 Arachidonic acid (also Eicosapentaenoic acid) 19.84 18.28 19.18 19.18 19.19 19.16 19.03 18.66 20.1 19.06 18.42 16.86 19.44 15.35 18.75 17.77 19.12 19.83 18.74 18.7 Aspartic acid 20.88 22.1 22.54 20.53 21.35 21.69 22.37 22.22 22.27 20.62 21.95 18.69 22.53 21.23 22.36 22.61 23.41 22.36 21.66 22.66 Benzoic acid 19.61 20.52 20.12 19.73 19.46 19.59 19.66 19.89 19.02 18.33 19.72 17.44 19.97 19.6 18.93 19.8 19.7 19.85 16.98 20.06 beta-Hydroxybutyric acid 19.58 20.23 20.49 19.26 19.6 19.92 18.93 19.63 19.27 18.03 19.46 16.27 19.14 17.76 20.19 20.54 19.08 19.23 18.56 20.54 beta-Monopalmitin 17.95 16.51 17.64 17.3 17.48 17.73 17.88 18.03 18.06 17.64 17.21 14.42 17.53 16.76 16.64 17.13 18.11 18.46 15.55 18.12 beta-Monostearin 20.81 20.66 21.25 20.47 20.64 20.53 21.13 21.52 21.06 20.64 20.96 18.23 21.17 20.05 20.04 20.64 21.51 21.44 19.17 21.52 beta-Sitosterol 17.11 18 17.95 15.35 16.3 17.75 18.21 16.21 15.24 17.41 12.2 14.74 16.04 17.51 18.15 17.93 17.41 C10 hydrocarbon 17.51 17.83 17.88 17.62 17.47 17.64 17.76 17.56 17.72 17.79 16.86 18.53 17.58 17.41 17.68 18.73 18.71 16.35 18.43 C11 hydrocarbon 15.83 16.76 15.68 15.84 17.52 17.6 15.58 17.44 15.03 15.83 15.64 15.5 15.34 15.56 17.35 17.86 16.11 16.16 15.55 15.54 C12 hydrocarbon 16.25 16.38 16.8 16.33 16.21 16.31 16.28 16.6 15.94 15.22 16.58 14.15 16.32 16.12 16.38 16.15 16.61 16.42 13.6 16.97 C13 hydrocarbon 18.36 18.87 18.86 18.11 18.31 18.27 18.33 18.26 17.33 17.12 18.37 16.36 18.35 18.28 17.88 18.48 18.71 18.85 15.85 18.78 C15 hydrocarbon 18.32 18.08 18.82 17.87 18.09 18.04 17.96 18.13 17.19 16.79 18.21 16.23 18.11 18.24 17.53 18.22 18.37 18.57 15.73 18.33 C17 hydrocarbon 16.77 17.96 16.97 17.13 17.32 17.48 17.27 17.04 16.63 16.07 17.89 15.76 17.21 17.07 16.83 16.6 16.76 17 15.06 16.89 C21 Hydrocarbon 17.11 17.24 17.54 16.39 17.07 17.02 16.78 16.55 15.62 15.11 16.78 14.26 16.67 16.95 16.21 16.64 17.2 17.26 13.88 17.3 Campesterol 20.34 20.14 21.07 19.68 19.76 20.11 20.55 20.32 19.69 18.93 20.55 16.73 20.88 18.59 19.19 20.48 20.82 20.53 18.09 20.66 Cholesterol 25.3 25.37 26.08 25.13 25 25.29 25.69 25.62 25.02 24.54 25.53 22.89 25.8 23.78 24.78 25.31 25.92 26.08 23.87 25.97 Citric acid/isocitric acid 21.76 21.58 21.95 22.36 21.73 22.38 22.22 21.97 20.66 21.07 21.83 18.06 21.21 21.74 20.88 22.46 22.01 22.74 20.1 22.89 Creatinine 22.26 23.08 23.42 22.21 21.86 22.11 23.1 22.94 19.75 21.54 23.26 20.81 23.84 22.53 22.88 22.8 23.86 23.94 21.66 23.81 Dehydroalanine (possibly from cysteine) 17.91 17.66 18.08 17.48 17.78 17.78 17.78 17.27 17.64 15.25 17.65 13.79 16.6 14.63 16.42 16.9 17.91 17.8 11 16.37 Dehydroascorbic acid (possibly alpha-ketoglutarate) 20.23 20.27 20.93 19.9 19.95 20.28 20.39 20.48 19.11 19.46 20.48 17.96 20.64 19.27 20 20.17 20.74 21.04 18.4 20.79 deuterated Myristic Acid (RTL std) 22.92 23.23 23.63 22.64 22.59 22.75 23.26 23.36 22.4 21.99 23.21 20.81 23.54 22.2 22.33 22.96 23.51 23.58 20.97 23.58 Disaccharide 16.34 15.93 16.93 16.56 15.83 16.61 15.92 16.43 16.4 17.23 16.11 14.5 15.49 16.39 16.8 16.89 13.1 16.26 Docosahexaenoic acid 22.11 20.56 21.16 21.61 21.69 21.56 21.69 21.35 22.27 21.18 20.64 19.47 21.77 18.8 21.19 19.95 21.74 22.34 21.03 21.22 Ethanolamine 16.59 15.97 15.93 16.49 16.25 16.39 16.18 17 18.39 17.79 15.98 14.53 15.22 14.35 13.91 15.15 15.68 15.69 14.41 15.38 Fructose or similar ketohexose 16.27 14.24 15.96 15.62 14.78 15.06 16.64 16.07 14.49 13.23 17.42 13.91 14.43 14.5 14.74 17.06 17.39 15.91 Fumaric acid 20.9 21.28 20.97 20.17 20.31 21.06 20.7 19.4 17.96 16.63 20.67 15.66 19.31 17.87 18.93 20.77 20.86 20.31 14.68 17.96 Glucose and other aldohexoses 24.55 25.03 23.92 24.49 22.2 24.51 25.64 24.87 23.69 23.9 24.8 21.93 24.86 23.62 22.61 24.49 25.98 25.45 21.46 25.43 Glucose-6-phosphate or similar 18.79 18.75 17.24 19.51 17.41 18.31 20.26 19.68 19.74 18.48 19.85 16.54 19.01 16.83 19.24 16.72 19.57 19.48 17.39 19.36 Glutamic acid 23.39 24.83 24.38 23.51 23.42 24.38 24.86 24.94 23.6 22.93 24.55 21.51 23.98 23.42 23.58 24.75 25.11 25.17 22.52 24.83 Glutamine 19 23.75 23.03 18.78 19.74 20.99 20.59 22.16 17.55 16.12 23.99 21.9 23.64 21.8 18.54 22.91 22.62 23.23 22.23 23.79 Glycerol 1-phosphate 22.49 22.14 22.52 21.72 22.31 22.25 22.39 22.07 22.23 21.2 21.97 19.78 21.77 20.61 21.81 21.15 22.63 22.66 20.07 21.71 Glycine 19.26 21.53 20.8 18.95 19.49 19.88 20.45 20.33 20.81 18.21 19.98 17.69 19.69 19.15 18.65 20.5 20.81 20.34 17.66 20.36 Heptadecanoic acid/Octadecanol 18.67 17.95 18.49 18 18.12 17.88 18.77 18.3 18.03 17.45 18.14 15.42 18.07 17.52 17.54 17.83 18.87 19.03 15.69 18.4 Hexitols 15.22 14.99 17.1 15.11 15.36 14.06 16.66 15.6 15.95 14.38 18.22 16 14.48 14.53 14.85 18.23 16.5 15.69 Homoserine 16.62 16.49 16.95 16.17 16.22 16.27 16.8 16.78 15.65 15.46 16.48 14.24 16.37 16.39 15.8 16.23 16.88 16.96 14.4 16.72 Hypotaurine 20.18 20.82 20.24 19.93 20.06 20.3 20.55 19.8 18.27 18.58 18.8 15.89 18.19 17.55 18.29 18.98 19.28 19.39 16.54 18.75 Hypoxanthine 15.47 14.8 16 13.38 14.89 14.46 13.18 12.68 14.62 14.95 12.51 14.05 14.16 14.64 14.85 13.68 11.19 Inosine/Adenosine 18.49 17.22 19.16 15.14 18.61 17.69 15.77 13.75 18.43 16.73 15.18 16.64 14.81 16.36 17.43 16.19 15.33 Isoleucine/Leucine 16.76 17.19 14.72 14.66 16.03 15.63 16.55 14.55 16.28 16.72 15.53 14.82 16.77 16.66 17.02 12.28 17.2 Lactic acid 25.3 25.26 26.13 24.35 24.93 24.74 24.94 24.92 24.68 23.53 25.83 21.97 25.36 23.77 25.18 24.57 25.96 25.44 23.25 24.96 Linoleic acid 20.46 19.73 21.53 20.13 20.47 20.61 20.67 20.39 20.98 20.07 20 17.32 20.68 17.95 19.81 19.31 20.57 21.37 19.6 20.6 Lysine 21.5 21.91 22.09 20.9 20.92 21.59 21.62 22.53 20.32 19.45 22.3 20.17 21.52 21.02 19.93 22.09 22.13 22.09 19.1 22.37 Malic acid 22.78 23.56 23.23 22.56 22.67 22.54 22.66 22.94 21.9 21.48 23.59 19.82 23.18 22.15 22.9 23.1 23.63 23.11 20.85 23.3 Methionine 15.2 17.4 16.94 14.71 14.91 15.58 17.54 17.11 15.56 14.77 16.91 13.35 16.72 15.11 15.49 16.26 17.89 17.77 15.5 17.42 MSTFA artifact 18.74 19.7 19.43 19.05 18.76 19.16 18.64 19.46 18.7 18.95 18.42 15.87 18.07 17.97 17.36 18.3 18.49 18.1 15.39 18.54 Myoinositol 23.21 23.74 23.76 23.02 22.88 23.46 23.5 22.93 22.65 22.24 22.99 20.99 23.52 22.14 22.73 23.5 23.48 23.88 21.31 23.72 Myoinositol-2-phosphate 18.75 16.4 17.72 18.51 18.58 18.38 18.72 17.26 18.82 17.55 16.14 14.25 16.56 14.05 17.07 15.42 17.79 18.02 12.34 16.91 Myristic acid or Pentadecanol 19.42 19.08 19.86 18.74 18.88 18.76 19.47 19.06 18.37 17.87 18.92 16.62 19.07 18.65 18.85 18.88 19.7 19.95 16.53 19.01 Nicotinamide 17.52 17.65 18.02 16.93 17.19 17.53 17.11 17.26 16.57 16.25 18.32 15.91 18.77 15.77 16.96 16.88 18.24 17.75 17.13 O-Methylphosphate 17.16 15.78 16.66 18.01 16.83 17.32 18.39 18.78 17.76 17.78 16.52 16.29 17.81 17.16 16.93 17.11 18.1 16.61 18.57 O-Phosphocolamine 21.2 21.28 20.8 21.11 21.09 21.54 20.87 20.8 21.08 20.04 18.7 16.08 17.03 17.34 16.76 19.43 18.58 17.92 14.73 17.75 Oleic acid 19 18.48 20.24 18.64 18.8 19.15 18.74 19.23 18.09 19.2 18.2 16.6 19.48 15.65 18.65 17.63 17.95 19.7 18.59 19.34 Palmitic acid 23.67 23.78 24.27 23.21 23.89 23.64 23.72 23.97 23.84 23.28 23.98 21.6 23.96 23.47 23 23.61 23.93 24 22.27 24.09 Pantothenic acid 19.75 19.62 20.02 19.33 19.23 19.58 20.12 20.03 18.73 19.24 19.63 15.85 19.36 18.19 18.83 19.68 20.2 20.43 17.3 20.46 Pentadecanoic acid/Hexadecanol 17.74 18.3 17.66 17.77 16.42 17.8 17.99 16.71 16.91 17.56 16.37 16.15 17.93 19.11 18.63 15.21 18.42 Pentitols 16.12 14.84 17.17 16.7 16.94 17.61 18.2 17.48 17.81 16.58 17.43 17.59 15.8 15.62 16.06 16.93 18.5 15.51 17.99 Phenol 20.36 20.54 19.99 18.38 17.28 17.08 17.55 17.89 16.49 16.73 21.05 20.45 20.76 19.21 17.82 17.73 17.99 18.02 18.04 Phenylalanine 15.21 18.42 18.45 16.39 16.11 17.09 18.25 18.67 17.75 16.76 18.11 15.72 18.34 16.98 17.02 17.88 19.1 19.09 16.6 18.59 Phosphoric acid 26.66 26.93 27.01 26.14 26.66 26.6 26.45 26.36 25.91 25.45 26.92 24.55 26.7 25.85 26.17 26.57 26.9 26.69 24.66 26.43 Prunetin or similar isoflavone 12.98 13.23 14.1 12.52 13.16 12.99 13.7 14.3 13.97 13.12 13.4 13.77 12.18 11.58 13 13.81 13.83 14.66 Pyrophosphate 19.73 18.38 20.87 21.15 19.27 20.4 22.44 22.13 18.36 19.47 18.75 13.52 19.81 20.22 18.75 21.67 21.13 22.31 15.46 22.24 Pyruvic acid 15.98 16.69 16.18 16.07 16.24 16.33 15.54 15.8 15.92 14.42 15.83 15.86 15.82 15.56 14.78 16.13 15.76 13.62 16.31 Serine 19.41 21.67 21.27 18.74 19.71 20.41 21.05 21.33 17.11 18.17 21.66 14.48 21.33 19.94 19.73 21.49 21.82 22.32 17.97 22.2 Siloxanes 15.72 15.54 16.01 14.54 15.16 15.11 15.58 15.71 14.79 13.72 14.69 15.21 14.74 15.22 13.6 14.37 13.45 16.18 Spermidine 17.13 18.86 18.72 17 17.64 16.52 17.19 18.37 16.45 17.27 19.11 17.56 17.79 16.89 18.86 18.89 18.61 18.52 Squalene 19.95 19.51 19.71 19.62 19.27 19.63 19.87 19.64 18.8 17.98 19.72 15.19 19.39 17.94 19.07 19.41 20.23 20.55 17.56 20.22 Stearamide 17.97 13.3 16.68 17.24 18.34 16.49 16.75 17.2 18.93 19.11 15.2 13.17 15.97 16.37 15.46 15.4 17.7 16.78 15.93 Stearic acid 24.91 24.5 24.91 24.39 24.71 24.6 24.98 24.73 24.58 24.02 24.65 22.49 24.66 24.23 24.07 24.37 25.13 25.16 23 24.77 Succinic acid 22.71 22.38 23.32 22.14 22.51 22.58 22.44 22.1 22.49 20.9 22.51 18.96 21.9 21.11 22.45 22.2 22.64 22.58 20.74 22.48 Taurine 26.44 25.02 25.23 26.59 26.33 26.04 26.5 25.95 24.54 24.97 25.2 23.97 24.17 25.31 26.07 25.22 25.53 26.08 24.53 22.74 Threonine 19.62 20.98 21.1 18.79 18.97 19.56 20.75 20.92 18.59 17.5 20.46 20.61 19.74 19.05 20.46 21.64 21.3 17.47 21.39 Tyrosine 18.12 17.86 19.23 17.59 16.64 17.85 18.95 19.68 16.45 15.48 18.03 15.15 18.29 17.04 16.05 17.92 19.51 19.06 16.09 19.03 Urea 23.83 23.82 21.73 23.37 23.05 23.51 24.56 24.13 23.16 22.25 24.02 20.58 23.86 22.85 23.08 23.42 24.75 24.06 21.24 23.51 Valine 17.51 18.93 19.08 17.55 16.56 18.11 18.45 19 17.06 14.92 18.24 18.39 17.87 15.79 18.68 18.95 18.97 13.74 19.19 metabolite_name 1,5-Anhydroglucitol 2-Aminoadipic acid 2-Hydroxypyridine 5'-Deoxy-5'-(methylthio) adenosine 6-Hydroxynicotinic acid Adenine Adenosine-5-monophosphate Adenosine/Inosine Alanine alpha-Monopalmitin alpha-Monostearin alpha-Tocopherol Arachidic acid/ 1-Heneicosanol Arachidonic acid (also Eicosapentaenoic acid) Aspartic acid Benzoic acid beta-Hydroxybutyric acid beta-Monopalmitin beta-Monostearin beta-Sitosterol C10 hydrocarbon C11 hydrocarbon C12 hydrocarbon C13 hydrocarbon C15 hydrocarbon C17 hydrocarbon C21 Hydrocarbon Campesterol Cholesterol Citric acid/isocitric acid Creatinine Dehydroalanine (possibly from cysteine) Dehydroascorbic acid (possibly alpha-ketoglutarate) deuterated Myristic Acid (RTL std) Disaccharide Docosahexaenoic acid Ethanolamine Fructose or similar ketohexose Fumaric acid Glucose and other aldohexoses Glucose-6-phosphate or similar Glutamic acid Glutamine Glycerol 1-phosphate Glycine Heptadecanoic acid/Octadecanol Hexitols Homoserine Hypotaurine Hypoxanthine Inosine/Adenosine Isoleucine/Leucine Lactic acid Linoleic acid Lysine Malic acid Methionine MSTFA artifact Myoinositol Myoinositol-2-phosphate Myristic acid or Pentadecanol Nicotinamide O-Methylphosphate O-Phosphocolamine Oleic acid Palmitic acid Pantothenic acid Pentadecanoic acid/Hexadecanol Pentitols Phenol Phenylalanine Phosphoric acid Prunetin or similar isoflavone Pyrophosphate Pyruvic acid Serine Siloxanes Spermidine Squalene Stearamide Stearic acid Succinic acid Taurine Threonine Tyrosine Urea Valine