metabolite_name p0 #1 p0 #2 p0 #3 p1 #1 p1 #2 p1 #3 p3 #1 p3 #2 p3 #3 p6 #1 p6 #2 p6 #3 p12 #1 p12 #2 p12 #3 p0 no stretch #1 p1 no stretch #1 p3 no stretch #1 p6 no stretch #1 serum 6hr no stretch #1 serum 6hr no stretch #2 serum 6hr no stretch #3 Glyoxylic acid 13.08 12.66 13.58 \N 13.08 12.94 \N 13.08 13.34 12.85 \N \N \N \N \N \N \N \N \N 12.8 12.96 13 C10 hydrocarbon 13.29 13.57 14.07 14.87 13.76 14.93 15.02 14.7 14.88 15.27 13.54 14.63 14.66 14.87 14.84 14.65 14.82 14.87 15.29 15.04 14.73 13.38 epsilon-Caprolactam \N 12.61 13.15 12.46 11.74 14.34 12.04 13.88 13.41 12.73 13.09 \N 14.41 13.84 14.46 14.31 13.46 14.07 11.24 14.7 14.37 13.09 2-Hydroxypyridine 12.14 \N \N \N 12.27 \N 11.48 \N \N 14.04 \N 11.86 \N \N 14.38 \N \N \N 11.37 \N 12.73 \N Pyruvic acid 22.39 22.32 22.99 22.5 22.36 22.7 22.44 22.41 22.54 22.28 22.43 22.57 21.9 21.93 21.81 22.35 22.8 22.22 21.68 21.21 21.34 21.46 Lactic acid 26.03 25.81 26.19 25.84 26.15 26.25 26.35 26.26 26.23 26.48 26.87 26.63 26.84 27.11 26.93 25.98 26.24 26.48 26.41 27.24 27.7 27.63 Glycolic acid 14.16 \N \N 13.99 14.12 \N 14.15 14.18 14.1 13.96 14.04 14.22 15.27 15.28 14.86 13.72 \N 11.92 \N 15.42 15.78 15.33 Alanine 21.96 21.91 22.43 22.16 22.23 22.57 22.46 22.4 22.42 22.71 23.01 23.05 23.13 23.27 23.19 22.29 22.49 22.65 22.68 22.76 23.3 23.11 C11 hydrocarbon 15.31 15.69 15.41 16.22 15.46 15.83 14.93 15.65 13.58 13.84 15.41 15.6 13.73 15.8 13.75 13.93 13.71 13.83 16.02 15.9 15.61 15.19 2-Hydroxy-2-methylbutyric acid \N 15.12 15.9 \N 15.63 15.1 15.25 \N \N \N 15.48 \N 14.75 15.81 \N \N \N 15.36 15.3 \N \N \N 2-Ketovaline 16.61 16.27 16.96 16.27 16.19 17.11 16.83 17.35 17.02 17.2 17.52 17.65 18.01 18.31 18.21 16.91 17.28 17.42 17.42 17.88 18.5 18.4 2-Hydroxybutyric acid 23.17 23.19 23.82 23.71 23.61 23.87 23.36 23.33 23.89 23.29 23.69 23.86 23.23 23.3 23.57 23.4 23.6 23.4 22.99 23.18 24.12 23.59 Sulfuric acid \N \N \N \N 16.57 \N 17.4 12.47 13.85 \N 12.55 14.6 \N 15.39 \N \N \N 17 16.18 \N \N \N Dodecamethylpentasiloxane 17.14 16.68 16.83 16.29 16.84 16.92 17.54 16.64 17.05 17.39 17.71 17.71 17.61 17.66 17.55 15.93 16.35 15.87 15.89 17.43 17.92 18.07 Malonic acid 17.24 17.75 17.17 16.45 17.88 16.97 17.85 16.92 17.27 15.99 17.1 17.11 16.5 17.47 16.94 16.45 16.52 17.27 17.07 17.44 17.23 16.58 2-Ketoleucine 19.5 19.23 20.09 19.51 18.94 20.05 19.95 19.84 19.99 20.11 20.36 20.49 20.69 20.94 20.77 19.76 20.03 20.04 20.14 20.28 21 21 Valine 23.48 23.26 24.58 24.05 23.53 24.71 23.28 23.96 24.43 24.08 24.06 24.47 24.56 23.94 24.82 24.42 24.77 24.06 24.3 24.21 24.84 24.75 C12 hydrocarbon 13.57 14.66 13.98 14.57 13.82 14.82 14.93 14.2 14.51 14.42 14.24 14.44 14.18 14.36 13.85 14.36 14.36 14.32 14.58 14.49 15.16 14.64 Benzoic acid 16.69 16.67 16.76 16.84 16.66 16.8 16.86 16.83 17.05 17.03 16.68 16.76 16.83 16.84 16.84 16.64 16.67 16.69 16.33 17.06 17.23 16.91 Ethanolamine 16.38 16.37 16.97 16.69 16.63 16.82 17.05 16.77 17.03 16.9 16.87 17.1 17.7 17.65 17.57 16.97 17.37 17.22 17.5 17.36 17.84 17.68 Phosphoric acid 17.65 17.45 \N 17.46 16.87 16.85 18.11 17.35 17.34 17.2 18.41 17.11 17.68 17.34 17.02 16.97 17.12 16.53 17.99 17.97 17.67 17.59 1,3-Dihydroxyacetone 23.24 23.35 \N \N 23.62 \N 23.72 23.42 23.9 23.75 23.63 \N 24 23.82 \N \N \N 23.71 \N \N \N \N Leucine 24.08 24.25 24.84 24.13 24.42 25 24.53 24.04 24.69 24.5 24.49 24.69 24.88 24.64 25.03 24.59 25 24.31 24.54 24.46 24.85 24.91 Glycerol 23.24 23.35 21.41 19.76 23.62 25 21.28 23.42 23.9 23.75 20.72 20.6 21.5 22.04 22.78 24.59 20.63 23.71 20.44 20.82 20.37 22.56 Ethylmalonic acid 23.24 23.35 \N \N 23.62 22.48 23.72 23.42 23.9 23.75 23.63 \N 24 23.82 22.78 \N \N 23.71 \N \N \N 22.56 C13 hydrocarbon 16.42 16.85 16.77 17.18 16.57 17 17.08 16.78 16.97 17.16 16.65 16.67 17.06 16.89 16.78 16.59 16.75 16.83 17.09 17.03 17.02 16.28 Isoleucine 24.28 24.64 24.97 24.35 24.55 25.05 24.86 24.47 24.76 24.35 24.75 24.78 24.96 24.92 24.97 24.63 25.09 24.75 24.68 24.41 24.91 24.98 Proline 16.21 16.91 17.72 17.12 17.22 18.01 17.81 17.55 17.95 18 18.45 18.62 19.29 19.29 19.54 17.83 18.2 18.6 18.36 19.61 20.37 20.34 Glycine 23.6 23.7 24.03 23.72 23.75 24.31 23.98 23.87 24.08 23.7 24.14 24.24 24.39 24.29 24.53 24.03 24.4 24.14 23.95 23.98 24.66 24.65 Succinic acid 16.71 17.08 \N \N 17.48 \N 17.92 17.11 \N 17.47 17.57 \N 17.59 17.87 17.37 17.39 17.74 16.79 \N 17.64 18.37 18.24 Glyceric acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13.71 16.25 15.27 MSTFA artifact 13.04 14.54 15.91 \N 15.17 15.86 14.2 15.31 16.15 15.58 15.36 15.42 14.45 15.05 17.39 15.93 15.97 15.58 15.45 12.87 15.92 15.93 Fumaric acid 11.28 11.84 12.48 12.02 12.11 12.35 13.1 12.33 12.5 13.18 13.22 11.41 13.53 13.92 13.84 12.01 13.85 12.57 12.51 14.2 15.32 14.88 Serine 23.26 23.43 23.76 23.22 23.54 23.73 23.64 23.42 23.63 22.76 23.64 23.54 23.72 23.64 23.65 23.55 24.01 23.59 23.31 22.14 22.88 22.78 Threonine 24.83 24.9 25.34 24.83 25.06 25.2 25.14 24.96 25.2 24.78 25.14 25.28 25.34 25.36 25.43 25.04 25.4 25.18 25.08 24.67 25.25 25.26 Hydroquinone 14.78 14.88 \N 15.05 14.98 15.84 14.95 15.03 15.44 15.7 15.16 15.48 15.14 15.41 15.92 15.48 15.6 \N \N \N 16.69 16 C14 Hydrocarbon \N 13.33 \N 14.11 \N \N 14.12 13.61 \N 13.49 13.18 \N 14.21 \N \N 13.14 13.52 \N \N \N 14.11 \N beta-Alanine \N \N 12.53 \N \N 12.52 12.19 \N 11.83 \N 9.32 \N 12.65 12.47 12.85 \N 12.57 \N 12.3 \N \N 12.43 Threose/erythrose 14.21 12.9 \N \N 12.94 13.14 13.1 13.13 11.07 \N 13.53 \N \N 12.95 12.98 \N 12.91 \N 12.57 11.64 14.15 \N Aminomalonic acid 20.71 19.23 20.55 20.24 20.88 20.6 20.63 19.77 19.96 19.74 21.26 20.4 20.19 20.76 20.37 20 20.75 19.8 20.1 19.86 22.15 21.05 Aspartic acid 17.29 15.5 17.25 16.78 17.64 16.92 17.28 15.68 16.05 17.46 18.13 17.05 16.79 18.39 17.74 15.97 17.12 16.47 17.72 16.33 19.97 18.45 Malic acid 15.68 15.52 15.95 15.65 16.26 16.5 16.71 16.2 16.36 16.35 17.12 17.05 17.28 17.56 17.94 16 16.2 16.65 16.28 17.12 18.51 18.41 Nicotinamide 16.1 16.66 16.9 15.54 16.46 17.07 16.92 16.59 16.7 \N 17.33 16.95 17.14 17.58 \N 17.08 17.29 17.02 16.8 13.98 17.51 17.51 C15 hydrocarbon \N \N \N \N \N \N \N 17.01 17.05 \N \N 16.98 17.19 \N 17.04 \N \N 17.4 \N 17.33 14.87 \N Hydroxyprolines \N \N 13.72 \N 11.84 12.99 11.97 11.85 13.14 \N 12.81 13.34 \N 12.68 13.31 \N 12.65 12.98 12.95 \N \N 13.34 Threitol/erythritol \N \N \N \N \N \N 15 \N \N \N 14.85 15.41 15.64 15.97 15.97 15.51 \N 15.79 15.59 15.06 16.23 16.66 Methionine 21.5 21.66 22.42 21.56 21.74 22.18 21.77 21.83 22.23 21.5 22.11 22.21 22.31 22.3 22.35 22.07 22.55 22.07 22.13 21.33 22.18 22.26 Glutamic acid 25.32 25.22 25.61 24.87 25.51 25.6 25.56 25.32 25.56 25.17 25.81 25.67 25.71 25.95 25.99 25.48 25.71 25.55 25.5 25.05 25.87 25.88 Erythronic acid/threonic acid 14.67 \N 15.24 \N 15.05 15.08 15.35 14.95 14.58 14.64 15.6 15.31 15.68 15.69 15.97 14.76 15.39 15.43 15.65 15.33 16.39 16.31 Cysteine 16.39 16.98 17.76 16.81 16.89 17.84 17.27 17.34 18.02 17.31 17.77 18.36 17.89 18.03 18.45 17.88 18.12 18.14 18 17.76 18.18 18.67 alpha Ketoglutaric acid \N 16.1 16.88 15.84 16.07 16.96 16.45 16.63 17.23 16.39 17 17.52 17.46 17.89 18.21 16.01 16.56 16.72 16.94 17.03 18.31 18.22 2-Isopropylmalic acid 21.24 18.8 20.2 19.72 20.94 19.35 20.21 17.88 17.7 19.76 20.7 18.5 18.69 20.28 18.82 18.7 20.02 18.54 20.02 18.24 22.22 20.17 Phenylalanine 23.9 23.77 24.38 23.59 23.95 24.35 24.09 23.87 24.18 23.69 24.26 24.39 24.38 24.43 24.56 24.22 24.45 24.22 24.15 23.54 24.44 24.4 Succinylacetone 13.18 13.46 13.85 13.3 13.65 13.68 13.45 13.98 \N 12.43 \N 13.81 13.19 14.05 \N 13.69 13.88 13.94 13.49 \N \N \N Asparagine 16.54 17.17 17.87 17.04 17.57 17.32 17.76 17.69 17.54 17.6 18.11 18.1 18.77 18.74 18.9 17.52 17.76 18.04 17.81 18.2 19.06 18.97 Cysteinesulfinic acid 14.94 13.02 \N \N 13.84 13.54 13.34 13.11 \N \N \N \N \N \N 13.21 13.22 13.61 12.64 \N 14.12 11.59 12.53 Pentitols 13.81 14.01 14.12 \N 13.73 13.46 15.2 14.02 14.31 14.58 14.61 15.13 16.41 16.83 16.89 14.61 14.36 15.99 15.77 16.49 17.71 17.55 Putrescine 13.63 13.38 14.28 13.11 \N 14.3 13.87 13.9 13.97 13.87 14.29 14.18 \N \N 13.61 \N 13.24 13.62 13.61 14.87 16.1 15.73 Glutamine 26.35 26.44 26.73 26.31 26.48 26.61 26.51 26.46 26.62 26.1 26.59 26.72 26.6 26.59 26.66 26.57 26.85 26.56 26.55 26.14 26.47 26.74 Gentisic acid \N \N 14.83 14.52 \N \N \N 13.6 14.93 15.75 13.97 15.32 \N 14.94 15.61 \N \N \N 15.38 \N \N \N Unoximated aldohexose \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12.28 14.78 13.26 Hypoxanthine \N \N \N \N \N 14.69 \N 14.03 13.56 14.29 14.07 14.86 \N 15.13 15.42 12.46 \N 14.85 14.51 \N \N \N Citric acid/isocitric acid 19.35 19.53 18.89 19.5 20.2 20.08 20.48 20.05 19.47 19.71 21.16 20.9 21.65 21.69 21.69 19.84 19.97 20.38 20.28 22.22 23.04 23.08 Ornithine 20.57 18.71 19.42 18.61 19.12 19.38 19.4 19.1 19.53 19.15 19.63 19.79 19.58 20.01 19.93 19.06 19.46 19.7 19.51 19.6 20.25 20.49 Arginine/Citrulline 18.05 18.06 18.83 17.74 18.42 19.12 18.51 18.16 18.97 18.54 18.83 19.03 18.63 19.01 19.82 18.65 19.3 18.87 18.95 16.27 18.53 18.67 deuterated Myristic Acid (RTL std) 22.05 22.23 22.39 22.04 22.27 22.42 21.99 22.37 22.39 22.26 22.24 22.38 22.34 22.14 22.49 22.38 22.17 22.38 22.29 22.1 22.35 22.55 Myristic acid or Pentadecanol 14.96 \N 16.33 14.75 16.25 13.31 14.22 16.52 14.98 14.93 16.07 16.24 14.19 14.66 15.07 15.01 14.38 14.67 \N 15.12 14.38 16.08 Methionine sulfoxide 15.68 15.84 13.52 14.41 17.22 15 16.71 16.14 14.72 14.82 14.63 14.36 15 14.56 16.28 15.16 14.75 14.9 \N 15.28 15.36 15.25 Fructose or similar ketohexose 22.71 22.52 22.13 19.55 22.15 21.92 21.95 21.43 21.75 21.59 21.91 21.23 22 21.9 22.09 21.06 21.87 21.51 22.08 20.84 21.3 21.89 Gluconic acid or similar sugar acid 22.93 22.58 23.24 22.38 22.97 23.29 23.14 23.08 23.06 22.87 23.3 23.11 23 23.28 23.53 22.78 23.33 23.09 23.15 20.84 21.3 22.74 Pyridoxine 18.68 18.96 20.53 18.56 18.86 20.74 18.78 19.51 16.82 19.09 19.02 22.15 19.69 19.23 20.31 19.71 19.56 19.88 18.83 21.42 18.97 19.35 Glucose and other aldohexoses 2 27.68 27.72 27.97 27.58 27.57 27.93 27.16 27.84 28.18 27.74 27.62 27.95 27.9 27.7 27.87 27.98 27.94 27.98 27.96 27.78 26.93 27.79 Glucose and other aldohexoses 1 27.68 27.72 27.97 27.58 27.57 27.93 26.96 27.84 28.18 27.74 27.62 27.95 27.9 27.7 27.87 27.98 27.94 27.98 27.96 27.78 27.58 27.79 Dehydroascorbic acid� 25.56 23.69 25.41 23.55 25.21 24.88 24.67 25.35 25.31 25.86 25.5 25.59 25.6 24.82 25.43 26.94 25.91 24.87 25.4 23.1 22.7 27 Hexitols 26.83 26.87 27.02 26.65 27.07 27.34 26.96 26.96 27.19 26.95 27.05 27.15 27.07 27.02 27.17 26.94 27.17 27.01 27.16 26.97 26.93 27.34 Histidine 20.4 20.78 21.02 20.69 20.78 21.04 20.86 20.72 20.84 20.6 21 20.96 21.08 21.08 21.28 21.05 21.11 20.97 20.63 20.58 21.18 21.23 Lysine 25.16 25.19 25.55 25.2 25.38 25.51 25.39 25.25 25.42 25.13 25.39 25.49 25.52 25.68 25.75 25.41 25.66 25.51 25.52 25.01 25.49 25.52 Tyrosine 24.36 24.4 24.78 24.28 24.54 24.67 24.6 24.39 24.56 24.19 24.75 24.74 24.78 24.88 25.03 24.6 24.89 24.63 24.66 24.14 24.71 24.87 Sedoheptulose or similar sugar 23.47 23.55 23.9 23.52 23.65 23.77 23.79 23.58 23.65 23.36 23.79 23.78 23.92 23.88 24.01 23.83 24.03 23.74 23.73 23.14 23.57 23.78 Glucose and other aldohexoses 3 26.61 26.39 26.1 26.2 26.84 25.94 26.64 25.46 24.14 25.93 27.2 25.45 25.97 26.8 25.76 25.85 26.51 25.1 26.21 25.99 27.38 26.65 Pantothenic acid 19.83 19.58 19.48 19.34 20.1 19.75 19.88 19.01 19.13 19.38 20.01 19.42 19.44 19.97 19.61 19.91 19.96 19.32 19.9 19.13 19.98 20.09 Palmitic acid 20.66 21.8 20.93 22.07 20.89 21.91 22.01 20.94 21.96 21.86 20.87 20.78 22.12 21.79 22.05 21.6 21.72 21.73 22.06 21.99 21.94 20.65 Myoinositol 22.15 22.12 22.27 21.87 22.23 22.34 22.28 22.04 22.07 21.79 22.49 22.38 22.18 22.27 22.41 22.25 22.47 22.22 22.27 21.84 22.42 22.52 Guanine \N \N \N \N \N \N \N \N \N 12.06 12.91 12.42 14.2 14.65 15.12 13.8 13.47 13.75 14.84 \N \N \N C21 Hydrocarbon \N 14.58 \N 14.83 \N \N 15.88 \N \N \N 14.15 14.21 15.01 \N \N \N \N 15.02 \N 15.12 \N \N Methyl stearate \N 17.48 17.09 \N 18.78 18.68 17.88 16.82 18.35 19 17.09 \N 18.19 17.89 \N 16.74 \N 18.04 16.6 \N \N \N Tetracosamethylundecasiloxane \N \N 14.8 \N 14.72 13.72 \N 12.42 \N \N \N \N 13.5 12.12 \N \N \N \N \N \N \N \N Heptadecanoic acid/Octadecanol 13.64 13.89 15.13 \N \N \N \N 15.24 \N 13.25 15.21 \N \N \N \N \N \N \N \N \N \N 15.04 C22 hydrocarbon \N 13.92 \N 14.6 \N 14.51 14.48 13.72 14.4 14.07 \N 13.21 14.3 14.12 14.47 13.92 13.93 14.23 14.41 14.07 13.76 \N Tryptamine/Norepinephrine 13.61 15.14 15.08 14.76 14.94 14.79 14.76 14.7 15.82 14.65 14.25 15.74 15.16 15.15 16.19 14.75 14.53 15.49 15.74 14.09 \N 15.09 Tryptophan 20.43 20.52 21.25 20.15 20.6 21.42 20.67 20.5 21.07 20.15 21.2 21.36 20.92 21.18 21.93 21.01 21.59 21.09 21.15 20.46 21.82 21.87 Stearic acid 21.46 22.16 21.63 22.16 21.77 22.25 22.23 21.94 22.11 22.31 21.68 21.76 22.24 22.15 22.35 21.95 22.06 22.12 22.27 22.32 22.16 21.51 Hexacosemethyldodecasiloxane \N \N 13.16 \N 13 12.51 \N 14.23 \N \N 13.96 13.15 \N \N \N \N 12.33 13.27 \N \N 13.68 14.73 Cystine 22.62 22.51 22.52 22.19 22.56 22.75 22.77 22.35 22.21 21.72 23.13 22.8 22.81 22.8 22.94 22.67 23.04 22.44 22.49 22.4 22.87 22.97 Hexose-6-phosphate 18.89 19.13 \N 17.13 \N \N 18.74 18.49 16.49 \N 18.9 18.24 17.13 \N 17.11 19.34 \N \N \N 19.79 18.24 19.36 5-Hydroxytryptophan \N \N 14.6 14.34 \N 14.73 \N \N 14.44 15.25 \N 15.87 17.06 17.33 17.46 \N 15.1 15.18 15.74 16.61 18.61 17.95 beta-Monopalmitin 17.26 16.81 15.86 16.63 16.82 16.64 16.76 16.65 16.23 16.39 18.19 16.21 16.75 16.7 16.81 16.77 16.72 16.43 14.04 16.85 18.88 17.19 alpha-Monopalmitin 21.8 21.85 21.55 21.97 21.8 22.11 22.08 21.72 22.06 21.87 22.08 22.05 21.91 22.22 22.38 22.24 22.25 22 21.77 22.1 22 22.07 Sucrose and similar disaccharides 13.67 \N \N 13.37 13.28 \N \N 11.93 12.12 12.9 13.76 13.71 12.06 \N \N 13.57 \N \N 13.93 \N \N 13.02 Lactose or similar disaccharide 18.3 18.19 18.88 17.93 18.25 18.55 18.57 18.47 18.83 17.92 18.53 19.19 19.06 18.63 19.31 18.42 18.81 18.96 18.48 \N \N \N beta-Monostearin 19.56 19.52 19.08 19.96 20.16 19.57 19.79 19.11 19.7 19.81 19.74 19.52 19.65 19.98 20.05 19.62 20.22 19.79 19.77 19.94 19.99 19.93 Maltose or similar disaccharide 16.42 18.39 18.61 17.42 18.27 18.91 17.58 18.64 18.58 18.29 17.61 18.49 17.8 19.28 18.37 18.55 19.43 17.29 18.5 17.29 18.41 18.21 alpha-Monostearin 24.83 24.92 24.67 25.16 25 25.24 25.21 24.79 25.2 25.04 25.05 25.1 25.08 25.28 25.4 25.35 25.39 25.23 24.93 25.14 24.97 25.08 Isomaltose or similar disaccharide 19.67 19.5 19.73 19.12 19.52 19.78 19.86 19.42 19.49 19.02 20.09 19.96 19.86 19.85 20.07 19.72 20.11 19.71 19.73 19.24 20.21 20.34 metabolite_name CAS Retention time Reverse SimPeak Glyoxylic acid 563-96-2 5.916 73.5 7 C10 hydrocarbon 124-18-5 6.185 81.2 8 epsilon-Caprolactam 105-60-2 6.2574 82.5 9 2-Hydroxypyridine 142-08-5 6.4525 85.2 13 Pyruvic acid 127-17-3 6.5922 99 14 Lactic acid 79-33-4 6.7791 99.8 16 Glycolic acid 79-14-1 7.0133 88.1 20 Alanine 56-41-7 7.4056 99 23 C11 hydrocarbon 1120-21-4 7.4866 75.1 24 2-Hydroxy-2-methylbutyric acid 3739-30-8 7.8051 68.9 28 2-Ketovaline 759-05-7 7.8521 94.9 29 2-Hydroxybutyric acid 565-70-8 7.9649 74 32 Sulfuric acid 7664-93-9 8.3068 86.9 35 Dodecamethylpentasiloxane 8.3661 0 36 Malonic acid 141-82-2 8.9088 84.9 46 2-Ketoleucine 816-66-0 9.0128 99.3 49 Valine 72-18-4 9.0754 99.2 50 C12 hydrocarbon 112-40-3 9.2413 74.3 53 Benzoic acid 65-85-0 9.5983 98.4 60 Ethanolamine 141-43-5 9.8107 90.5 64 Phosphoric acid 7664-38-2 9.8485 91.8 65 1,3-Dihydroxyacetone 96-26-4 9.8665 65.6 66 Leucine 61-90-5 9.8713 97.9 67 Glycerol 56-81-5 9.8815 93.4 69 Ethylmalonic acid 601-75-2 9.8799 69.9 70 C13 hydrocarbon 629-50-5 10.0037 77.7 72 Isoleucine 443-79-8 10.1788 100 74 Proline 147-85-3 10.2512 96 75 Glycine 56-40-6 10.3698 99 77 Succinic acid 110-15-6 10.4499 75.6 79 Glyceric acid 473-81-4 10.663 71.7 83 MSTFA artifact 24589-78-4 10.7331 86.4 84 Fumaric acid 17013-01-3 10.961 86.3 87 Serine 56-45-1 11.0755 99 88 Threonine 72-19-5 11.4268 99 92 Hydroquinone 123-31-9 11.8527 51 95 C14 Hydrocarbon 629-59-4 11.9049 73.3 96 beta-Alanine 107-95-9 12.0056 75.6 97 Threose/erythrose 95-43-2 12.2856 73.5 98 Aminomalonic acid 1068-84-4 12.5131 65.3 101 Aspartic acid 16504-56-6 12.5295 71.6 102 Malic acid 617-48-1 12.7361 87.3 105 Nicotinamide 98-92-0 12.7709 92.5 106 C15 hydrocarbon 629-62-9 12.8566 82.1 107 Hydroxyprolines 4298-08-2 12.9591 75.8 110 Threitol/erythritol 149-32-6 12.9845 81.5 111 Methionine 63-68-3 13.1669 86.8 112 Glutamic acid 56-86-0 13.199 99.7 113 Erythronic acid/threonic acid 13752-84-6 13.4125 75.4 115 Cysteine 52-90-4 13.5897 93.1 119 alpha Ketoglutaric acid 328-50-7 13.8052 82.2 121 2-Isopropylmalic acid 16048-89-8 14.1449 77 125 Phenylalanine 63-91-2 14.4664 97 128 Succinylacetone 51568-18-4 14.6441 78.8 131 Asparagine 70-47-3 14.9279 93.3 136 Cysteinesulfinic acid 1115-65-7 15.0536 75.6 140 Pentitols 488-82-4 15.5475 81.4 149 Putrescine 110-60-1 15.7483 81 151 Glutamine 56-85-9 16.1276 98 154 Gentisic acid 490-79-9 16.2475 75 157 Unoximated aldohexose 138-59-0 16.4398 55.7 159 Hypoxanthine 68-94-0 16.4736 85.3 160 Citric acid/isocitric acid 5949-29-1 16.5612 98.2 162 Ornithine 70-26-8 16.5768 92.1 163 Arginine/Citrulline 74-79-3 16.6427 96.1 164 deuterated Myristic Acid (RTL std) 60658-41-5 16.7219 99 165 Myristic acid or Pentadecanol 629-76-5 16.9412 94 169 Methionine sulfoxide 3226-65-1 17.001 81.4 171 Fructose or similar ketohexose 87-81-0 17.1235 98.8 173 Gluconic acid or similar sugar acid 1198-69-2 17.2245 83.9 176 Pyridoxine 65-23-6 17.39 93 183 Glucose and other aldohexoses 2 2595-98-4 17.5606 98.7 184 Glucose and other aldohexoses 1 50-99-7 17.5983 99.3 187 Dehydroascorbic acid� 490-83-5 17.5577 73.3 188 Hexitols 87-78-5 17.5814 90.7 189 Histidine 5934-29-2 17.6883 81.1 191 Lysine 56-87-1 17.7219 99 192 Tyrosine 60-18-4 17.8678 99 195 Sedoheptulose or similar sugar 469-90-9 18.0049 75.7 200 Glucose and other aldohexoses 3 50-99-7 18.1978 97.4 206 Pantothenic acid 137-08-6 18.3531 94.6 208 Palmitic acid 57-10-3 18.908 99.9 217 Myoinositol 87-89-8 19.3215 97 221 Guanine 73-40-5 19.6127 85 225 C21 Hydrocarbon 629-94-7 19.6866 66.9 227 Methyl stearate 112-61-8 19.7165 87.8 228 Tetracosamethylundecasiloxane 107-53-9 19.7579 62.7 229 Heptadecanoic acid/Octadecanol 506-12-7 19.8307 81.3 230 C22 hydrocarbon 629-97-0 20.0663 66.5 232 Tryptamine/Norepinephrine 61-54-1 20.235 73 233 Tryptophan 73-22-3 20.4606 100 236 Stearic acid 57-11-4 20.7175 99.1 240 Hexacosemethyldodecasiloxane 2471-08-1 21.0244 64.8 246 Cystine 56-89-3 21.1313 99.4 247 Hexose-6-phosphate 3672-15-9 21.3133 78.7 248 5-Hydroxytryptophan 4350-09-8 22.1245 69.7 255 beta-Monopalmitin 23470-00-0 23.2523 96.1 264 alpha-Monopalmitin 542-44-9 23.5166 99.8 266 Sucrose and similar disaccharides 57-50-1 23.8844 75.2 268 Lactose or similar disaccharide 63-42-3 24.6518 81.6 273 beta-Monostearin 31566-31-1 24.6937 96.6 275 Maltose or similar disaccharide 69-79-4 24.8427 89.5 278 alpha-Monostearin 123-94-4 24.9608 100 279 Isomaltose or similar disaccharide 499-40-1 25.6047 98.2 282