metabolite_name 181435 181749 181896 182346 183111 183112 183601 184585 184606 184721 185631 186289 186373 186385 186428 191485 193152 196356 196557 197265 197747 198715 199594 199917 200037 200215 200332 200433 200484 200912 200967 201343 201440 201676 202201 202463 203115 203467 203581 203777 203868 207652 208069 208554 208767 209037 209164 209363 209828 210061 210166 210190 212837 213304 214460 214880 1-Methylhistidine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3-Methylhistidine 12.07 10.28 \N \N 51.38 \N 3.80 \N \N 12.66 \N \N \N \N 39.79 9.48 \N \N \N \N 4.61 \N \N 4.05 \N \N 10.98 \N 6.48 16.54 \N \N 18.58 6.46 9.20 \N \N 6.77 \N \N \N \N 18.95 17.18 22.17 \N 20.92 19.43 \N 15.70 \N \N 14.08 4.99 9.48 4.49 Alanine 289.73 213.22 338.89 347.91 186.05 397.06 202.25 266.60 261.53 297.68 211.27 273.63 306.14 317.52 190.85 194.28 264.68 220.09 198.13 319.51 282.52 245.96 289.14 210.27 204.27 247.64 183.40 291.44 184.11 259.28 185.02 230.04 232.11 274.84 205.38 268.76 175.68 237.79 199.94 258.09 162.12 169.01 193.13 341.64 251.80 191.05 247.18 302.32 210.99 252.34 470.46 252.71 262.78 219.44 203.48 138.91 Arginine 44.98 39.68 55.17 68.01 33.87 66.80 31.50 37.83 36.98 50.50 56.23 51.35 36.17 42.58 30.96 30.70 40.43 41.49 40.35 37.09 44.98 34.76 37.90 35.75 30.97 34.91 22.94 41.26 35.90 42.78 39.79 43.27 42.43 46.50 38.13 34.19 35.29 29.59 36.83 42.22 42.43 40.88 29.64 66.07 33.48 44.17 44.52 53.65 38.86 27.96 45.35 28.24 31.78 36.39 45.45 30.45 Asparagine 30.70 30.52 38.47 44.23 31.93 50.07 26.11 27.22 29.95 35.46 36.41 46.79 34.68 36.97 40.48 25.13 33.12 40.16 31.64 36.34 43.30 38.06 39.88 37.39 45.00 74.32 22.81 34.59 31.56 45.30 42.32 28.20 35.65 44.89 28.82 29.81 33.42 29.23 31.47 32.93 32.69 24.29 29.81 53.28 29.18 31.73 31.79 36.61 40.73 29.69 66.63 34.38 35.67 36.20 50.80 31.22 Aspartic Acid 4.05 3.07 4.59 3.30 3.65 3.96 2.61 2.67 2.15 4.78 3.23 3.24 3.45 3.46 3.93 3.21 2.60 2.59 4.48 2.62 2.05 2.40 2.15 1.38 4.97 4.37 1.79 3.58 2.51 1.80 3.27 2.40 1.56 2.56 2.00 3.40 2.47 2.70 4.10 1.99 5.57 2.10 2.15 3.00 2.41 2.32 1.74 1.78 3.69 1.11 3.45 3.39 1.16 1.10 0.95 1.32 Citrulline 17.51 18.11 21.40 16.95 26.57 30.42 12.55 23.11 14.61 21.59 23.82 25.91 18.19 22.88 17.20 21.03 13.88 12.46 23.00 23.92 25.59 21.45 24.69 15.04 20.59 17.15 20.49 19.23 16.47 22.12 19.51 20.00 18.13 23.48 16.94 16.57 23.28 20.12 15.86 18.35 18.26 12.15 13.22 26.44 22.35 19.92 20.31 18.26 19.69 18.12 18.70 13.87 16.74 15.39 12.73 11.91 Glutamic Acid 82.64 122.65 126.93 110.61 120.90 145.85 50.60 24.37 146.67 178.27 112.81 49.15 93.93 69.21 118.27 116.84 39.13 34.96 90.98 42.09 51.43 35.75 39.94 10.89 114.23 53.12 37.12 102.63 23.91 29.80 89.81 27.39 40.90 34.01 40.46 54.91 32.12 39.83 86.59 54.93 78.08 27.23 43.63 29.62 41.27 36.09 46.92 43.59 54.30 13.43 72.35 63.57 15.66 12.78 11.13 23.91 Glutamine 328.66 194.16 315.80 452.68 233.34 472.17 348.91 455.25 288.81 317.77 441.66 585.45 415.46 473.95 324.04 172.33 464.45 530.64 291.23 628.18 580.37 455.89 429.68 466.48 262.99 409.10 299.51 424.82 425.73 548.04 258.79 549.92 517.01 377.66 348.82 428.47 509.80 408.99 538.42 524.86 323.92 372.23 371.92 653.01 337.96 358.47 465.11 559.27 525.43 457.61 551.75 296.95 447.73 531.70 592.52 367.43 Glycine 149.28 107.15 137.96 177.26 136.32 250.53 99.50 106.37 213.72 151.91 203.92 153.21 151.03 203.30 115.17 143.81 173.03 138.30 177.52 146.42 156.07 177.81 157.30 147.47 173.31 133.27 158.71 155.71 124.94 183.81 145.51 129.04 125.96 241.23 107.45 107.67 169.42 140.54 147.25 208.50 117.99 124.87 128.84 179.02 135.24 153.89 149.69 150.21 124.68 118.21 183.47 118.94 141.17 147.48 151.72 101.63 Histidine 68.00 52.48 78.07 88.71 57.37 85.81 67.72 65.29 55.60 71.50 82.50 100.78 87.94 66.12 84.57 53.23 60.01 62.26 46.08 75.62 93.16 62.07 69.24 71.73 76.84 56.64 60.97 68.67 66.57 85.72 79.88 71.04 67.92 66.42 66.35 71.78 63.03 63.93 71.91 56.89 67.55 52.11 54.37 97.82 65.90 66.58 66.45 73.56 94.82 51.48 75.56 71.14 76.31 71.80 71.60 55.14 Isoleucine 28.65 23.74 56.41 29.35 51.59 75.98 27.81 36.58 32.90 43.49 41.54 54.01 39.30 38.43 53.72 34.42 32.26 40.18 37.91 42.10 45.62 42.39 30.66 50.36 46.48 40.75 25.11 37.88 36.95 42.90 40.66 35.07 41.71 45.46 28.78 33.81 39.91 31.76 43.45 39.24 48.91 29.03 35.07 49.30 59.48 44.33 41.88 43.46 47.29 35.85 43.73 49.14 38.06 37.98 34.91 21.51 Leucine 58.23 46.66 106.21 71.24 93.81 142.55 59.82 90.20 76.90 88.91 93.78 100.93 94.88 80.95 97.84 74.17 64.84 81.47 79.04 94.62 90.79 74.55 72.54 85.31 76.53 65.02 59.23 77.47 71.96 75.64 85.85 67.11 74.24 94.71 65.07 66.76 78.94 81.22 80.05 76.08 97.28 61.77 78.80 111.87 104.05 72.78 91.86 93.94 93.27 76.39 92.69 96.48 84.88 78.88 79.20 50.48 Lysine 93.39 109.81 137.38 122.83 113.19 176.27 121.47 113.95 127.66 133.18 146.14 178.89 136.13 107.96 153.67 119.32 144.78 119.26 110.39 127.84 158.64 127.92 112.37 148.94 124.44 107.91 94.87 147.36 100.41 152.96 119.37 106.18 107.52 148.34 100.40 108.80 99.69 98.47 105.87 103.53 118.84 91.95 130.71 206.89 128.08 138.20 153.78 142.59 146.92 109.55 159.74 115.11 134.66 110.48 140.83 86.54 Methionine 13.07 17.06 23.54 19.82 18.71 33.74 15.08 17.59 19.25 16.08 25.93 26.68 20.25 17.25 19.12 15.41 21.46 17.51 18.57 21.15 22.16 17.07 16.39 23.01 17.29 18.72 15.45 16.80 17.16 21.95 21.70 19.09 17.89 26.90 16.49 15.47 17.35 14.28 15.41 19.46 20.24 15.95 17.22 23.16 18.94 17.45 17.74 18.12 20.10 19.38 21.29 19.46 18.88 21.86 21.96 15.26 Ornithine 27.17 20.80 45.36 37.54 21.64 62.92 18.64 20.62 27.60 29.38 24.39 28.17 48.65 28.52 17.52 20.41 23.12 25.07 24.66 27.76 24.40 20.08 20.23 20.33 21.68 25.61 18.13 23.85 15.41 23.80 25.45 22.08 20.88 32.71 21.68 18.95 19.35 66.89 22.09 17.63 21.17 16.27 17.42 40.03 32.22 26.36 26.23 21.64 27.95 16.35 44.89 21.36 21.60 16.52 19.88 17.83 Phenylalanine 37.56 35.32 45.46 42.20 40.01 76.29 34.58 34.54 30.37 31.00 42.80 41.49 40.56 73.20 39.89 37.86 32.32 30.50 39.37 43.85 42.47 34.55 41.57 40.76 37.32 30.18 31.10 32.05 26.04 39.01 37.28 33.03 44.38 46.23 36.98 39.82 35.25 31.46 29.20 37.10 41.62 32.63 33.39 45.98 41.51 35.44 37.51 34.44 36.83 29.84 48.72 34.01 41.17 34.70 39.78 27.81 Proline 139.71 92.38 140.51 204.02 62.56 303.18 80.32 111.01 89.98 138.00 121.38 101.57 138.33 146.33 91.61 84.61 92.09 82.05 258.31 132.75 99.84 87.36 91.99 124.48 93.47 113.35 84.77 150.49 100.12 174.46 87.38 83.28 133.26 156.71 108.07 108.93 108.76 128.69 92.90 78.27 91.70 50.63 61.87 95.58 88.51 101.47 95.99 151.36 104.07 143.03 157.33 84.98 70.52 88.15 121.94 83.01 Serine 63.29 42.94 92.68 73.40 76.78 116.96 56.83 87.24 115.96 82.11 116.14 45.14 52.89 67.16 73.78 65.72 81.60 78.57 67.39 97.65 68.63 61.18 60.62 70.78 56.85 68.78 52.81 64.93 62.40 82.66 84.10 71.05 73.27 93.40 54.87 61.90 70.47 61.27 91.14 96.30 84.78 61.44 51.45 88.91 46.74 68.35 65.67 77.41 92.89 58.52 80.40 72.01 60.73 59.36 83.16 62.14 Threonine 108.28 135.35 149.17 146.31 94.23 158.64 90.35 88.41 143.42 136.57 187.36 123.76 139.17 125.73 158.68 79.96 139.65 98.71 101.99 97.26 130.25 108.06 124.75 142.29 117.01 128.89 97.39 119.00 142.55 205.84 111.61 88.60 146.75 180.98 116.56 113.15 112.28 115.84 128.00 104.61 154.02 79.82 89.73 177.96 114.11 95.09 123.19 202.15 208.79 142.36 108.54 128.68 122.89 116.28 155.58 116.84 Tryptophan 31.78 37.01 35.57 31.36 35.05 52.83 33.87 40.92 24.42 37.24 49.09 38.76 51.35 44.89 47.77 38.19 47.98 39.42 39.89 46.51 39.04 29.52 27.27 49.73 44.23 39.81 41.10 34.81 54.73 40.69 38.44 46.30 39.87 40.15 39.11 36.69 42.74 37.03 34.10 31.10 41.71 34.87 38.17 39.12 37.10 31.37 34.23 44.47 39.63 29.97 42.93 33.42 40.87 36.94 44.56 25.93 Tyrosine 25.66 43.88 49.34 62.42 36.43 92.37 24.38 26.52 37.19 32.75 50.57 38.91 34.36 45.26 30.72 34.08 40.75 38.82 35.94 37.86 43.38 32.29 34.29 35.25 41.99 31.75 32.13 43.33 24.88 49.72 38.31 26.65 34.65 71.97 30.30 37.51 27.11 29.79 34.14 38.21 42.98 34.15 34.95 53.01 33.36 36.78 38.46 55.78 41.26 36.97 61.00 34.54 41.35 38.85 33.46 33.74 Valine 145.94 116.66 183.10 177.49 205.55 208.84 119.64 156.03 144.68 189.48 205.06 178.65 155.70 154.19 213.54 141.53 124.73 154.80 128.46 176.85 164.39 152.83 129.97 159.58 143.98 109.85 128.11 183.11 128.09 175.31 171.11 143.85 138.68 156.33 118.23 147.46 157.61 157.32 162.26 132.58 178.67 123.48 155.15 218.49 190.70 148.68 171.54 191.35 202.32 151.17 162.23 153.58 158.13 145.86 155.69 91.82 metabolite_name Retention Index Moverz Quant PubChem CID InChI Key 1-Methylhistidine 2.44 340.0, 196.0 92105 3-Methylhistidine 2.51 340.0, 196.0 64969 Alanine 4.16 260.17, 171 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N Arginine 2.68 345.21, 170.9 6322 ODKSFYDXXFIFQN-BYPYZUCNSA-N Asparagine 2.25 303.13, 170.9 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N Aspartic Acid 2.99 304.11, 171 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N Citrulline 3.33 346.21, 171 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N Glutamic Acid 3.35 318.11, 171.1 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N Glutamine 2.65 317.21, 171 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N Glycine 2.81 246.08, 170.9 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N Histidine 2.07 326.21, 110 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N Isoleucine 8.15 302.21, 170.9 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N Leucine 8.26 302.21, 170.9 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N Lysine 6.66 487.21, 170.9 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N Methionine 6.87 320.21, 170.9 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N Ornithine 5.93 473.22, 170.9 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N Phenylalanine 8.40 336.21, 170.9 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N Proline 4.84 286.16, 171 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N Serine 2.60 276.11, 170.9 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N Threonine 3.74 290.11, 170.9 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N Tryptophan 8.54 375.21, 171 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N Tyrosine 6.66 352.21, 170.9 6057 OUYCCCASQSFEME-QMMMGPOBSA-N Valine 7.09 288.21, 171 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N