metabolite_name SA001 SA002 SA003 SA004 SA005 SA006 SA007 SA008 SA009 SA010 SA011 SA012 SA013 SA014 SA015 SA016 SA017 SA018 SA019 SA020 SA021 SA022 SA023 SA024 SA025 SA026 SA027 SA028 SA029 SA030 SA031 SA032 SA033 SA034 SA035 SA036 SA037 SA038 SA039 SA040 SA041 SA042 SA043 SA044 SA045 SA046 SA047 SA048 SA049 SA050 SA051 SA052 SA053 SA054 SA055 SA056 SA057 SA058 1-Methylhistidine 14.85 15.26 14.14 8.74 18.89 15.41 7.92 15.29 12.4 17.31 13.95 17.15 43.9 26.77 16.36 34.27 6.09 N.D. 45.1 88.49 41.07 58.6 25.49 34.89 29.53 27.96 18.06 14.26 36.72 12.29 51.53 41.44 35.89 39.83 42.87 28.42 13.29 7.11 20.36 32.91 35.72 47.68 20.71 24.17 33.63 49.64 38.19 26.76 22.44 15.48 16.32 10.59 18.7 39.33 21.91 30.58 19.42 15.2 3-Methylhistidine 24.95 43.58 86.7 5.21 175.81 91.95 7.9 30.65 6.6 98.16 63.49 46.8 386.35 32.54 56.14 278.6 12.12 N.D. 377.91 360.25 231.32 242.65 104.49 297.45 228.38 55.99 97.6 13.4 429.08 11.43 464.42 172.53 260.42 352.82 392.99 293.04 26.56 14.61 31.3 485.75 274.67 573.14 21.45 48.16 170.79 48.8 291.13 214.59 107.99 125.57 24.22 10.66 77.18 208.28 260.19 274.45 45.71 23.52 Alanine 44.27 44.34 36.14 49.47 46.67 21.27 56.73 43.12 43.54 39.71 43.52 70.14 116.31 68.34 76.09 69.41 24.46 N.D. 217.24 377.4 231.91 104.56 97.09 147.25 96.87 78.73 53.39 40.97 123.62 12.86 65.06 120.67 158.27 198.01 173.83 97.6 38.47 18.43 47.4 51.83 147.78 125.65 362.83 3.14 101.24 127.71 58.46 66.24 223.04 304.77 131.74 47.82 56.79 855.13 23.51 46.02 77.75 1.13 Arginine 41.51 34.2 4.57 26.31 2.06 35.55 50.45 50 46.04 1.48 1.98 24.79 4.11 4.37 60.22 58.23 0.84 N.D. 6.63 107.47 100.48 94.26 98.6 80.25 5.76 155.53 68.25 66.09 4.29 49.61 8.52 8.14 4.64 99.92 4.88 3.48 47.96 50.01 93.83 93.44 3.99 131.88 3 1.95 140.64 150.63 109.82 123.41 5.76 1.85 66.67 101.43 3.15 2.87 1.54 3.7 3.27 2.28 Asparagine 12.17 17.98 11.42 14.72 12.04 6.91 10.01 12.32 17.51 13.18 9.71 8.51 27.34 19.14 14.27 23.28 6 N.D. 34.39 52.92 80.71 50.21 22.91 24.78 21.26 21.32 9.82 9.78 28.21 5.28 16.07 24.85 31.65 19.75 39.16 38.67 12.07 4.73 7.1 28.94 30.19 30.53 19.51 17.22 30.26 18.1 11.04 17.36 39.4 12.03 15.95 18.23 15.42 135.96 6.94 12.99 32.42 10.02 Aspartic Acid 0.14 0.2 0.18 0.2 0.14 0.14 0.16 0.13 1.33 0.37 2.46 0.35 0.46 0.07 N.D. 3.52 0.71 1.07 0.47 1.37 1.2 2.27 0.27 1.24 0.78 1.65 0.11 1.47 0.6 2.65 0.78 1.01 0.24 1.23 0.14 0.17 0.31 2.07 2.59 0.52 1.69 0.35 0.93 2.76 3.49 0.46 1.12 0.12 1.47 0.77 0.22 1.61 2.23 Citrulline 0.32 0.66 0.39 0.55 0.46 0.23 1.21 1.03 0.54 0.22 N.D. 0.9 1.85 0.7 0.9 1.18 0.69 1 0.82 0.4 0.99 0.77 0.39 0.81 0.88 10.32 0.63 2.86 0.43 0.49 Glutamic Acid 0.95 0.93 1.41 3.98 1.22 2.12 4.54 0.82 0.46 1.36 0.36 3.1 5.06 0.97 1.3 N.D. 6.66 6.34 16.82 1.03 3.54 0.46 3.71 2.62 5.43 5.17 4.34 3.58 1.54 2.5 0.58 4.16 0.44 4.05 1.7 9.17 10.95 1.91 5.34 5.43 3.11 3.37 2.99 Glutamine 35.6 60.6 58.07 53.54 52.39 20.38 49.94 36.36 49.89 25.44 36.48 41.12 98.18 103.23 58.06 75.07 39.78 N.D. 89.97 194.38 159.82 124.07 95.57 77.43 70.73 126.48 39.87 38.13 114.36 16.26 32.11 151.3 100.76 84.91 91.49 98.09 24.69 16.93 39.66 61.21 121.24 47.44 61.12 60.59 97.33 31.17 58.81 50.7 151.9 38.63 48.39 63.84 51.92 79.7 14.62 44.21 59.64 24.84 Glycine 200.3 408.4 132.92 241.64 158.55 104.27 174.65 110.31 168.96 195.19 75.59 152.13 399.18 291.93 170.31 853.35 206.1 N.D. 571.55 405.55 1038.99 337.31 221.39 282.86 366.16 396.71 141.97 111.41 633.48 36.35 201.36 220.23 462.01 235.17 279.26 373.84 169.51 30.48 88.22 250.75 595.18 486.36 208.78 198.68 318.14 224.05 161.44 285.43 395.38 79.04 188.3 242.13 271.22 310.2 60.61 165.08 148.04 97.95 Histidine 115.88 125.53 172.46 174.66 161.58 70.68 99.42 157.15 149.87 111.66 101.47 79.03 255.45 292.46 105.13 205.27 124.67 N.D. 374.17 445.29 517.67 417.34 198.78 207.64 219.9 273.33 71.4 103.55 222.83 20.89 163.28 245.66 345.41 160.2 370.95 350.52 94.57 18.93 70.11 215.06 324.43 238.43 163.61 222.36 281.86 246.36 182.66 114.99 268.59 65.29 251.28 196 130.32 670.18 41.01 139.2 123.69 60.84 Isoleucine 1.43 1.48 1.44 2.49 2.06 1.37 1.49 0.99 1.25 1.36 2.53 0.66 4.15 2.41 1.75 3.85 1.1 N.D. 4.92 7.17 6.25 6.1 2.57 4.02 4.77 4.89 1.51 1.63 3.91 0.76 3.51 5.63 4.68 2.51 5.43 5 1.42 0.98 2.28 4.13 3.39 4.55 3.06 2.92 6.81 3.49 3.95 3.86 4.18 2.29 3.8 3.64 2.36 16.68 1.97 2.67 3.39 2.08 Leucine 3.21 3.1 5.21 4.7 4.5 3.5 2.49 2.56 2.74 3.17 5.08 1.87 9.28 6.13 3.32 7.4 2.13 N.D. 10.83 13.67 12.24 15.38 6.36 8.03 9.18 11.15 2.97 3.16 8.22 1.85 8.9 14.83 9.66 5.39 13.5 10.46 2.9 2.04 4.91 6.75 8.02 10.71 6.81 7.04 13.9 8.77 9.89 6.3 8.54 4.41 9.07 8.51 5.1 36.17 3.93 6.26 5.17 4.23 Lysine 12.67 16.12 60.42 17.34 40.67 9.02 8.33 13.3 7.69 21.85 14.45 9.62 50.42 33.17 9.12 20.71 15.97 N.D. 49.18 54.41 100.41 80.43 20.99 18.02 20.87 36.02 13.36 10.48 31.76 9.3 17.62 79.53 42.27 13.46 22.21 17.1 6.45 3.77 15.34 37.48 41.98 42.27 16.36 13 35.89 46.29 30.8 20.97 33.84 10.81 19.52 63.46 27.81 135.2 7.1 102.64 15.31 22.8 Methionine 1.14 1.64 2.7 2.18 1.97 1.39 1.47 1.28 1.72 1.36 1.25 0.8 3.97 2.2 2.08 0.77 N.D. 4.48 6.19 5.2 4.37 2.42 3.71 3.13 4.66 1.55 1.38 3.51 0.76 2.82 4.85 3.8 3.85 3.52 1.68 1.15 1.83 2.31 3.6 3.07 3.62 5.11 2.82 2.84 2.99 9.48 2.01 2.58 3.53 2.14 9.49 1.38 2.1 2.82 2.91 Ornithine 0.79 0.91 1.24 1.01 1.48 0.68 0.98 0.8 1.22 0.88 1.21 0.51 4.18 3.04 1.75 2.15 0.52 N.D. 5.11 4 3.93 3.33 1.61 2.01 3.63 4.75 1.54 1.72 2.65 0.65 2.82 3.93 3.29 3.94 2.6 2.97 0.9 0.68 2.14 1.54 3.3 2.6 1.79 1.2 2.62 3.36 2.58 4.12 3.08 1.49 1.58 1.73 2.27 4.38 1.03 2.6 1.77 3.24 Phenylalanine 6.8 6.86 10.32 10.1 8.13 7.14 8.24 5.63 10.09 7.63 7.72 4.73 20.87 22.5 5.55 19.28 5.17 N.D. 23.74 37.17 18.88 27.76 14.84 15.04 16.87 25.61 7.37 8.47 11.76 5.04 16.21 45.26 24.68 7.7 25.58 27.84 8.01 4.16 7.58 14.8 17.88 15.24 9.36 22.31 29.89 14.88 11.66 15.17 15.62 8.26 12.87 14.37 10.87 42.37 7.16 9.83 10.37 12.44 Proline 1.11 1.09 1.69 1.51 2.01 0.94 1.57 1.17 1.28 1.37 1.03 1.06 2.8 2.12 1.53 2.02 0.76 N.D. 4.29 4.99 3.05 2.04 1.29 1.76 3.31 4.03 1.05 1.03 3.26 0.62 2.72 2.75 3.03 2.78 1.6 4.34 1.41 0.62 1.58 1.3 2.04 2.17 2.8 1.18 2.69 1.43 6.62 2.04 1.97 2.02 1.94 3.33 1.63 9.11 0.92 1.62 1.65 1.03 Serine 48.53 58.98 44.98 55.15 43.47 43.09 57.52 37.75 48.17 42.61 31.24 34.65 111.59 71.98 59.11 115.98 27.37 N.D. 163.4 192.86 263.95 134.94 99.14 95.93 87.4 101.63 58.7 53.6 128.83 14.32 59.23 94.6 105.22 94.79 98.43 97.94 59.43 19.15 38.55 53.6 106.73 71.68 77.82 79.31 92.62 68.13 76.31 64.68 150.32 44.85 52.66 73.15 63.8 224.54 25.22 48.08 88.02 44.49 Threonine 19.72 30.87 25.72 26.33 27.61 11.13 19.12 15.06 23.12 20.52 18.27 12.96 69.41 32.5 28.84 44.97 13.68 N.D. 95 104.63 193.72 107.49 45.69 73.32 49.27 51.14 18.43 15.74 49.62 6.99 32.09 60.9 77.37 51.02 69.46 48.81 19.61 5.38 24.11 35.31 62.02 45.4 34.64 23.87 52.77 39.97 25.94 24.73 61.11 19.84 29.45 32.53 25.35 144.52 7.46 31.43 32.04 14.59 Tryptophan 4.63 5.16 7.55 10.81 7.65 6.65 7.09 5.39 7.26 5.28 5.4 5.24 19.99 19.1 5.22 16.93 5.81 N.D. 18.67 33.39 19.71 19.34 16.95 10.03 16.8 21.44 9.79 15.39 17.44 8.74 13.79 25.53 29.78 9.49 31.91 16.1 7.43 4.5 7.57 13.87 16.76 18.37 12.33 19.07 22.75 24.83 12.64 11.89 25.74 10.94 18.56 11.88 8.96 32.21 9.09 14.85 16.69 10.7 Tyrosine 7.83 9.47 13.7 19.56 12.98 13.08 12.04 8.07 12.63 9.16 21.05 8.84 29.32 31.32 8.51 26.03 11.55 N.D. 37.93 51.52 36.18 33.71 24.07 18.33 31.14 40.64 15.27 16.32 17.09 5.52 23.22 33.52 42.56 9.68 35.79 27.42 8.58 6.24 9.19 19.44 24.98 25.78 18.04 31.68 60.37 34.07 16.1 14.96 23.11 13.74 27.25 20.24 11.93 50.98 7.35 17.08 20.01 19.12 Valine 3.84 3.98 5.4 7.51 6.67 5.1 4.34 4.2 4.82 4.67 6.18 2.66 13.28 9.98 6.24 12.82 3 N.D. 15.67 24.08 20.53 22.2 9.83 11.88 10.39 16.87 6.97 5.34 12.97 3.67 9.07 20.82 16.54 10.97 16.36 16.95 4.42 2.92 9.74 10.07 17.23 11.46 10.02 11.3 21.62 10.72 17.5 9.3 10.46 7.24 12.01 11.26 6.61 55.96 5.47 8.35 9.55 7.75 metabolite_name Retention Index Moverz Quant PubChem CID 1-Methylhistidine 2.33 340.0, 196.0 92105 3-Methylhistidine 2.33 340.0, 196.1 64969 Alanine 4.16 260.17, 171 5950 Arginine 2.68 345.21, 170.9 6322 Asparagine 2.25 303.13, 170.9 6267 Aspartic Acid 2.99 304.11, 171 5960 Citrulline 3.33 346.21, 171 9750 Glutamic Acid 3.35 318.11, 171.1 33032 Glutamine 2.65 317.21, 171 5961 Glycine 2.81 246.08, 170.9 750 Histidine 2.07 326.21, 110 6274 Isoleucine 8.15 302.21, 170.9 6306 Leucine 8.26 302.21, 170.9 6106 Lysine 6.66 487.21, 170.9 5962 Methionine 6.87 320.21, 170.9 6137 Ornithine 5.93 473.22, 170.9 6262 Phenylalanine 8.40 336.21, 170.9 6140 Proline 4.84 286.16, 171 145742 Serine 2.60 276.11, 170.9 5951 Threonine 3.74 290.11, 170.9 6288 Tryptophan 8.54 375.21, 171 6305 Tyrosine 6.66 352.21, 170.9 6057 Valine 7.09 288.21, 171 6287