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 20.12 19.28 19.16 20.81 20.45 19.8 20.83 19.52 20.15 20.4 19.4 17.91 19.51 19 19.11 19.99 20.22 20.02 20.42 19.99 2-Aminoadipic acid 21.76 19.09 21.47 21.57 22.07 21.96 22.13 21.17 18.93 21.91 21.48 19.63 21.92 19 21.83 21.52 21.71 21.3 22.1 21.66 2-Hydroxypyridine 19.36 19.14 19 19.07 19.26 19.12 19.45 18.79 17.87 19.33 18.65 17.24 18.78 17.35 18.55 18.78 19.05 18.88 19.1 18.84 3-Phosphoglyceric acid 17.89 17.29 16.37 16.16 17.79 16.81 16.86 14.72 18.18 18.15 18.27 12.84 14.21 16.08 15.37 18.07 15.88 16.31 Adenine 18.4 15.27 17.59 18 18.44 19.07 17.74 17.39 15.92 18.38 19.05 14.74 17.65 15.8 18.19 16.8 18.62 17.12 17.5 18.11 Adenosine/Inosine 16.35 16.2 15.67 15.08 16.36 17.09 16.37 16.05 17.19 16.35 15.9 14.46 16.41 14.7 13.63 16.12 15.67 15.24 16.04 15.78 Alanine 21.4 19.19 21.36 21.57 21.07 22.48 20.89 19.98 21.61 21.38 20.01 20.19 19.98 21.19 20.79 22.48 21.87 20.65 20.31 alpha-Monopalmitin 25.01 24.52 24.76 24.77 25 24.93 25.9 24.66 24.25 24.92 24.77 23.51 25.01 23.19 24.6 24.83 25.35 25.24 25.04 24.91 alpha-Monostearin 27.25 26.83 26.99 27.17 26.34 27.15 27.44 26.9 26.89 27.16 27.08 26.34 27.12 26.09 27.16 27.25 26.01 26.14 27.22 26.65 Aminomalonic acid 18.99 18.1 19.49 18.99 19.47 20.14 18.11 19.64 18.18 16.73 16.15 18.64 19.56 18.99 18.49 18.26 Arachidic acid/ 1-Heneicosanol 18.53 18.83 17.58 18.44 18.15 18.88 17.9 16.19 18.61 17.8 16.23 18.16 14.84 18.29 17.66 19.35 18.22 18.87 18.07 Arachidonic acid (also Eicosapentaenoic acid) 15.68 19.34 19.76 16.13 17.26 19.2 18.52 18.18 20.19 17.53 16.86 17.1 18.78 17.71 17.52 17.66 16.27 19.83 18.25 Aspartic acid 19.01 18.86 19.16 20.43 18.82 19.7 20.22 18.57 21.33 19.69 18.47 16.93 19.21 17.48 20.13 21.2 20.02 19.58 19.62 19.56 Benzoic acid 20.41 18.74 19.75 20.14 20.37 19.92 20.87 19.58 19.81 20.3 19.48 18.5 20.07 18.1 19.7 19.96 20.55 20.09 20.18 19.66 beta-Hydroxybutyric acid 20.13 18.36 19.42 20.27 20.83 20.17 19.7 18.4 20.01 19.36 19.18 16.28 17.88 17.59 20.75 20.39 19.89 17.57 19.95 20.07 beta-Monopalmitin 18.12 18.44 18.35 17.83 17.98 18.35 18.85 18.29 18.34 18.13 17.8 16.36 18.62 16.19 17.39 17.92 18.73 17.82 18.87 18.23 beta-Monostearin 21.93 21.38 21.84 21.88 21.95 21.89 22.5 21.78 21.18 22.07 21.81 20.43 22.09 20.21 21.45 22.02 22.48 21.95 22.06 21.94 C10 hydrocarbon 18.2 18.74 17.66 18.12 18 18.33 17.44 15.31 17.91 13.56 18.46 18.83 17.48 18.83 18.12 18.39 18.1 19.61 18.76 C11 hydrocarbon 17.12 17.72 14.25 17.08 14.54 17.71 14.25 14.15 17.84 16.44 15.54 16.21 16.01 16.19 17.13 18.27 16.83 17.48 C12 hydrocarbon 16.88 16.47 16.04 16.53 16.59 17.2 16.16 16.95 16.55 16.74 15.43 16.57 15.21 16.52 16.31 16.79 16.56 16.85 16 C13 hydrocarbon 18.22 17.75 17.66 18.01 18.05 18.51 17.56 17.2 18.01 17.4 15.91 17.88 15.67 17.95 17.72 18.36 17.67 18.62 17.77 C14 Hydrocarbon 17.76 17.08 17.06 17.61 17.37 16.26 16.76 14.94 17.33 16.73 15.22 17.42 15.04 17.14 16.84 17.8 17.21 17.81 17 C15 hydrocarbon 18.9 16.55 18.4 18.48 18.8 18.59 19.33 18.39 17.37 18.51 18.29 17 18.7 16.88 18.61 18.38 19.05 18.46 18.94 18.36 C17 hydrocarbon 17.32 17.16 16.89 18.06 18.19 16.89 16.7 16.72 17.25 16.51 16.75 16.72 16.08 16.48 16.82 17.32 17.36 18.1 C19 hydrocarbon 18.54 16.72 18.15 18.43 18.37 18.64 18.76 18.55 18.51 18.59 17.19 18.36 18.38 18 18.57 18.18 18.67 C21 Hydrocarbon 17.7 16.35 17.22 17.06 17.06 17.22 18 16.85 16.17 17.39 16.6 15.91 17.28 15.26 16.86 17.05 17.54 17.23 17.96 17.38 C22 hydrocarbon 17.31 16.02 16.17 16.69 17.41 16.08 15.73 16.45 15.74 14.57 16.87 13.97 16.78 15.79 16.73 16.41 17.26 16.02 C23 Hydrocarbon 15.84 15.04 14.96 15.78 15.7 15.34 15.73 14.07 14.1 13.78 15.13 12.76 14.92 14.88 15.48 15.51 Campesterol 20.04 19.29 19.83 20.1 20.29 20.25 20.77 19.81 19.27 19.86 19.68 18.52 19.51 17.99 19.42 19.86 20.27 19.15 19.91 19.64 Cholesterol 25.21 24.56 25.31 25.85 25.37 26.29 26 24.76 24.77 25.58 25.15 24.19 24.6 24.14 24.92 25.12 25.81 25.13 25.31 25.38 Citric acid/isocitric acid 20 15.36 18.14 19.34 19.54 19.77 19.91 18.09 18.5 19.88 19.12 17.93 17.92 16.3 19.25 18.88 18.58 18.89 18.77 18.21 Creatinine 25.14 19.59 21.7 24.81 25.13 24.94 25.26 22.94 21.43 24.65 25.43 24.31 21.97 24.37 25.32 25.52 25.71 25.52 22.01 21.48 Dehydroalanine (possibly from cysteine) 16.78 17.38 17.78 17.43 16.91 18.22 16.58 15.81 17.78 16.16 16.17 16.25 16.54 16.3 16.28 16.47 14.94 17.16 17.62 Dehydroascorbic acid (possibly alpha-ketoglutarate) 19.08 17.05 20.26 18.46 19.18 19.05 19.15 18.52 17.11 19.31 19.15 17.2 18.78 16.6 19.28 18.44 18.9 18.35 18.88 18.97 deuterated Myristic Acid (RTL std) 24.03 22.61 23.62 23.67 23.92 23.81 24.35 23.43 23.04 23.93 23.47 22.38 23.95 21.94 23.49 23.71 24.1 23.61 24.01 23.63 Disaccharide 17.48 15.59 17.19 16.42 17.35 17.23 16.9 16.23 17.58 15.98 17.22 14.91 18.94 15.17 16.68 16.28 16.63 16.19 16.44 Docosahexaenoic acid 18.72 20.85 21.04 18.65 19.29 21.14 20.98 20.01 21.45 20.32 18.98 19.99 20.28 19.54 18.26 19.37 20.2 18.86 21.61 20.51 Fructose or similar ketohexose 18.21 16.67 17.87 15.62 17.85 18.88 18.09 17.59 16.31 17.52 19.15 15.78 18.15 15.86 17.27 16.84 17.5 17.14 17.66 17.96 Fructose-6-phosphate 22.05 21.99 22.45 21.1 22.36 22.42 22.41 22.68 21.78 23.25 22.46 20.25 23.17 19.81 21.72 21.41 22.48 22.26 22.72 23.2 Fumaric acid 18.31 15.78 17.13 17.67 16.63 18.61 18.45 15.98 16.84 16.2 18.09 13.59 17.52 14.64 17.18 18.41 18.2 17.04 17.61 17.73 Glucose and other aldohexoses 25.56 24.73 25.21 24.38 25.94 25.29 25.24 24.64 24.75 24.98 24.72 22.3 24.83 23.2 25.37 25.11 25.26 24.25 24.82 25.29 Glucose-6-phosphate or similar 23.3 23.29 24.44 22.68 24.05 23.7 24.39 24.49 23.45 24.98 23.77 21.62 24.49 21.18 22.91 22.48 24.22 23.83 24.42 25.11 Glutamic acid 22.23 20.64 22.37 22.7 21.72 22.94 20.8 19.7 22.21 21.17 18.77 21.53 18.84 22.62 22.21 22.65 22.33 22.9 21.34 Glutamine 21.77 19.79 21.59 22.19 21.68 21.76 21.07 21.58 21.59 18.84 20.65 17.45 22.17 22.06 22.86 22.13 21.47 21.05 Glycerol 1-phosphate 22.5 21.82 22.72 21.92 22.26 22.94 23.19 22.85 22.49 23.25 22.71 18.81 22.98 19.63 21.19 21.75 23.16 22.58 22.8 22.93 Glycine 23.44 22.12 22.03 23.35 23.29 23.23 24.11 22.33 23.94 23.76 22.7 18.91 22.12 20.19 21.29 23.07 23.79 23.36 23.57 22.89 Heptadecanoic acid/Octadecanol 19.04 17.1 19 18.08 18.59 18.38 19.34 18.55 17.54 18.71 17.93 16.53 18.31 16.41 17.98 18.36 19.56 18.1 18.97 18.5 Hexitols 16.97 16.26 17.51 17.12 16.68 16.89 17.45 17.16 17.36 16.75 16.94 15.92 17.18 16.24 16.86 17.5 17.05 16.85 16.22 17.57 Homoserine 17.91 16.54 17.82 17.16 17.59 17.3 18.27 17.46 17.14 17.57 16.99 15.72 18.02 15.78 17.15 17.34 18.41 17.59 18.16 17.68 Hypotaurine 18.39 16.38 17.4 17.65 18.21 19.17 16.27 17 18.09 16.01 17.27 14.93 13.46 15.55 15.52 18.62 17.04 Isoleucine/Leucine 17.88 15.09 15.59 18.16 17.78 17.64 17.98 17.19 17.39 17.85 17.65 13.83 15.86 14.19 17.91 18.35 18.49 17.88 17.73 16.57 Lactic acid 25.71 26.88 25.45 24.89 26.62 26.75 25.76 25.32 25.04 25.5 26.41 23.73 25.77 25.16 25.88 25.65 26.54 25.65 25.5 26.21 Linoleic acid 18.5 19.81 20.82 17.54 18.82 20.06 18.1 17.44 20.57 19.09 19.51 18.19 19.27 17.86 19.38 18.49 17.66 20.44 17.8 Lysine 21.11 16.99 18.65 20.53 20.63 20.42 21.81 21.6 20.83 21.13 22.52 20.83 19.85 19.66 20.45 20.55 22.21 20.94 19.94 18.55 Malic acid 21.97 20.19 20.73 21.88 21.68 22.12 22.54 21.28 21.49 21.8 21.49 19.82 21.31 20.65 21.92 22.44 22.12 21.46 21.73 22.13 Methionine 16.3 14.71 15.54 15.35 15.22 16.93 15.46 15.97 16.1 16.58 13.49 15.76 13.03 15.78 16.68 16.29 15.13 MSTFA artifact 20.41 19.76 20.4 20.21 20.02 20.74 19.74 19.51 20.27 18.49 17 18.83 16.57 18.12 18.91 19.34 18.98 18.85 18.94 Myoinositol 22.88 21.08 23.52 22.77 22.89 23.31 23.48 22.25 22.63 23.07 22.72 21.1 22.57 20.67 22.56 22.66 23.52 22.53 22.95 22.02 Myoinositol-2-phosphate 17.51 16.48 18.75 16.38 16.57 18.54 18.61 18.19 17.83 17.74 17.8 16.75 18.14 15.98 16.37 16.42 16.45 17.48 18.62 18.92 Myristic acid or Pentadecanol 19.95 18.12 19.99 19.24 19.99 19.21 20.23 19.54 18.53 19.54 18.98 17.88 19.56 17.67 19.39 19.53 20.48 19.15 20.14 19.46 O-Methylphosphate 22.76 20.18 19.78 22.39 20.86 17.8 23.63 22.13 21.87 23.61 19.95 20.62 20.15 17.86 21.63 22.11 21.83 21.71 23.14 22.16 Oleic acid 18.84 19.18 17.86 18.69 19.21 19.46 18.95 17.08 19.2 18.02 19.11 18.53 18.51 17.59 19.19 19.36 18.07 17.3 18.47 17.19 Palmitic acid 24.65 23.37 24.73 23.97 24.77 24.28 24.94 24.33 23.68 24.5 23.98 23.09 24.31 22.9 24.14 24.24 25.05 23.96 24.86 24.38 Palmitoleic acid 16.32 16.47 16.88 16.11 17.68 16.68 15.73 15.31 16.8 17.16 15.32 14.45 15.88 14.39 17.31 17.33 12.58 14.91 17.82 15.27 Pantothenic acid 18.46 15.93 17.58 18.09 18.15 18.07 18.86 17.4 16.4 18.4 17.04 15.96 17.34 15.06 17.29 17.87 18.15 18.04 18.23 18.44 Pentadecanoic acid/Hexadecanol 19.35 17.59 18.95 18.81 19.51 19.25 19.56 18.82 18.07 19.06 16.41 17.83 16.46 18.79 19.24 19.34 19.15 19.16 Pentitols 15.53 14.85 14.94 16.66 15.77 15.29 15.51 14.43 15.66 16.34 14.83 16.22 15.11 15.29 15.46 16.57 15.58 14.39 Phenylalanine 18.22 16.35 17.37 17.96 18.22 17.51 18.6 17.32 17.99 18.6 18.54 14.81 18.57 15.25 18.59 17.99 19.01 18.4 18.87 17.73 Phosphoric acid 26.12 26.21 26.42 26.74 26.95 26.87 27.06 26.02 26.39 26.74 26.63 25.62 26.61 25.8 26.75 26.7 26.94 26.53 26.66 26.19 Prunetin or similar isoflavone 14.93 14.3 15.36 15.01 14.64 15.14 17.03 14.39 13.54 14.63 17.08 12.33 14.66 12.06 14.25 14.59 15.62 15.49 14.78 14.52 Pyrophosphate 22.29 18.94 22.33 21.03 20.2 22.99 21.42 14.91 23.39 21.3 16.19 16.18 14.1 20.64 21.19 21.77 22.13 18.97 19.44 Pyruvic acid 17.77 16.12 16.73 15.73 15.61 16.62 15.94 16.52 16.6 16.18 14.65 14.55 14.5 16.13 16.31 17.04 16.79 16.12 Serine 21.28 17.26 20.05 20.78 20.79 20.61 21.62 20.51 19.91 21.19 20.92 18.19 20.23 18.06 20.56 20.33 21.51 21.12 21.2 20.53 Siloxanes 17.68 19.19 17.23 17.38 17.09 18.4 17.82 17.62 17 16.78 18.27 16.46 17.02 16.97 17.25 18.16 17.89 Squalene 19.34 18.15 18.74 18.87 19.23 19.61 20.24 18.57 18.54 19.41 19.11 17.78 18.56 16.96 18.48 18.96 19.63 18.89 19.51 19.44 Stearic acid 25.34 23.78 25.23 24.62 25.47 24.72 25.5 25.14 24.13 25.05 24.71 23.58 24.96 23.41 24.73 24.96 25.83 24.58 25.43 25.01 Succinic acid 21.9 20.87 21.2 21.37 22.03 21.99 21.94 20.93 21.4 21.43 21.73 20.03 21.17 19.93 21.19 20.88 22.51 20.79 21.87 20.85 Taurine 25.47 20.57 25.51 25.55 25.3 24.97 24.58 21.87 25.14 25.75 25.3 16.46 25.32 25.67 25.07 23.44 25.39 15.01 17 Tetradecanedioic acid 14.74 12.66 15.9 15.35 14.73 15.57 14.78 14.71 13.43 15.06 13.01 13.05 15.06 13.69 15.85 15.3 Threonine 21.19 18.85 20.23 20.66 20.74 20.27 21.66 20.77 20.73 21.02 20.74 18.78 20.18 18.91 20.3 19.83 21.61 20.99 21.15 20.47 Tryptamine/Norepinephrine 13.27 12.4 13.68 13.24 13.61 13.15 15.01 13.72 14.87 14.03 13.04 11.51 13.96 12.93 15.65 12.18 13.31 13.88 13.79 Tyrosine 19.66 15.16 18.43 19.01 18.07 19.13 20.43 19.36 18.08 19.99 19.44 16.16 18.19 16.1 18.63 17.33 19.97 19.4 19.38 18.24 Unknown-possibly propylene glycol 16.24 22.05 18.38 18.11 15.93 16.22 15.65 14.03 15.71 19.33 15.44 16.24 14.9 19.97 16.7 16.17 13.82 17.1 16 Urea 24.57 22.53 24.53 23.95 24.01 24.18 22.91 24.14 23.43 24.27 24.33 22.01 23.83 22.62 23.86 23.93 25.07 23.79 24.04 23.52 Valine 19.91 16.2 16.35 19.81 19.76 19.19 20.28 18.24 15.33 20.12 18.65 15.33 17.25 15.87 19.48 19.6 20.52 19.78 19.47 18.56 metabolite_name 1,5-Anhydroglucitol 2-Aminoadipic acid 2-Hydroxypyridine 3-Phosphoglyceric acid Adenine Adenosine/Inosine Alanine alpha-Monopalmitin alpha-Monostearin Aminomalonic acid Arachidic acid/ 1-Heneicosanol Arachidonic acid (also Eicosapentaenoic acid) Aspartic acid Benzoic acid beta-Hydroxybutyric acid beta-Monopalmitin beta-Monostearin C10 hydrocarbon C11 hydrocarbon C12 hydrocarbon C13 hydrocarbon C14 Hydrocarbon C15 hydrocarbon C17 hydrocarbon C19 hydrocarbon C21 Hydrocarbon C22 hydrocarbon C23 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 Fructose or similar ketohexose Fructose-6-phosphate Fumaric acid Glucose and other aldohexoses Glucose-6-phosphate or similar Glutamic acid Glutamine Glycerol 1-phosphate Glycine Heptadecanoic acid/Octadecanol Hexitols Homoserine Hypotaurine Isoleucine/Leucine Lactic acid Linoleic acid Lysine Malic acid Methionine MSTFA artifact Myoinositol Myoinositol-2-phosphate Myristic acid or Pentadecanol O-Methylphosphate Oleic acid Palmitic acid Palmitoleic acid Pantothenic acid Pentadecanoic acid/Hexadecanol Pentitols Phenylalanine Phosphoric acid Prunetin or similar isoflavone Pyrophosphate Pyruvic acid Serine Siloxanes Squalene Stearic acid Succinic acid Taurine Tetradecanedioic acid Threonine Tryptamine/Norepinephrine Tyrosine Unknown-possibly propylene glycol Urea Valine