metabolite_name MR_A3 PP_A3 MR_C1 MR_D1 PP_C1 PP_C3 PP_D3 MR_C4 MR_B2 PP_A1 MR_A2 PP_B2 PP_D2 MR_D3 PP_C2 PP_D1 MR_C3 PP_B1 MR_D2 MR_B3 PP_B3 MR_A1 MR_B1 PP_A2 MR_C2 2,3-Dihydroxybenzoic acid 12260.63 3439.37 19566.41 4784.16 823.79 401.87 843.76 21856.91 39302.84 2045.49 15664.40 1683.34 1141.43 5129.32 2625.48 1376.05 14406.18 3382.01 5704.02 42700.93 1182.97 15509.09 39586.53 12878.95 14933.28 2-Furoic acid 24.11 144.19 136.54 17.54 15.42 51.33 5.43 293.99 39.39 75.64 20.37 17.74 93.64 188.39 33.94 87.56 30.45 13.10 72.59 20.96 36.58 88.01 154.47 51.10 201.17 2HG 9237.70 6863.86 3900.51 3897.52 3739.43 3326.56 1925.24 3283.08 4385.58 8147.16 8898.75 8393.76 1807.84 4171.20 5207.15 3170.46 2912.42 7544.63 3631.67 6125.93 8449.48 10851.44 5734.98 4832.64 4347.76 2-Hydroxybenzoic acid 8597.47 8317.20 20112.35 3794.13 8871.52 6102.84 2491.93 6848.64 9203.48 13865.47 15330.60 10828.97 6947.69 8545.25 7734.12 6366.39 9327.31 10665.45 7860.10 14999.81 20257.74 8860.01 15923.14 8996.18 11151.60 2-hydroxybutyric acid/Malonic acid 337.59 49.26 789.01 856.07 347.80 1178.18 211.27 222.46 319.99 804.62 2491.92 139.57 291.36 446.27 273.75 190.37 334.49 689.64 985.52 418.10 205.09 983.67 917.91 673.74 668.67 2-Hydroxyphenylacetic acid/3-Hydroxyphenylacetic acid 7131.66 2788.04 11022.49 5730.94 2816.13 3337.13 2999.35 11390.81 21416.43 3531.74 10277.18 2846.29 3181.72 4953.42 4148.39 2339.90 8829.11 3312.50 7454.60 23452.25 3073.25 9281.90 24326.08 289754.37 10522.19 2-Ketobutyric acid 18.37 58.55 36.08 135.72 239.01 139.71 123.88 23.12 24.98 126.31 61.27 88.76 142.74 66.31 191.85 90.42 198.08 57.53 750.01 230.04 68.61 119.04 85.52 49.73 151.97 2-Methylbutyric acid/Valeric acid 14365.94 13600.11 29006.75 17318.62 16047.41 19718.71 13191.25 35672.68 27505.04 23951.83 31569.28 23161.57 21538.61 15946.61 20552.13 18897.16 32086.06 23915.93 20863.45 35795.88 19473.70 28161.31 30059.52 20501.07 44863.02 2-Methylglutaric acid 2086.70 7937.85 643.79 251.53 795.58 202.54 343.72 360.46 10200.20 14460.11 633.63 991.59 497.15 453.29 6108.34 507.71 750.75 20356.36 834.40 10132.50 17999.99 1279.74 12669.93 1426.43 5172.27 3-Hexenedioic acid 4087.18 6773.61 8552.07 8391.69 12454.42 10057.67 10605.88 12149.00 7770.74 8431.93 7955.95 9163.48 13597.88 13333.48 11189.72 14872.83 11269.66 11231.62 11432.93 10528.27 9904.03 7611.91 7880.42 9300.53 13390.68 3-hydroxybutyric acid 148.37 252.41 95.49 60.48 93.34 65.42 34.48 14.65 74.54 106.16 21.46 141.28 156.91 118.78 254.93 50.99 58.29 74.26 15.31 268.56 231.40 141.45 42.88 112.55 42.79 3-Methyl-2-oxovaleric acid 19856.33 20041.73 30062.14 16833.67 22111.36 25995.52 24010.06 41404.76 31607.99 26396.70 32069.25 31206.29 27112.16 26668.97 37042.87 24108.93 44558.78 27541.27 34835.52 26498.04 32452.20 27789.63 34356.72 20941.18 45991.49 3-Methyladipic acid 236.21 7823.24 328.56 131.75 102.03 78.36 189.69 2047.34 88.39 3839.42 239.80 6392.29 110.95 114.41 221.02 298.39 208.73 7594.82 279.91 199.40 6199.63 2766.70 295.10 464.94 3715.49 3-Phenyllactic acid 50.47 40.35 191.02 115.57 63.00 61.00 39.06 64.81 532.07 158.99 272.28 118.10 291.80 206.16 40.00 605.25 193.66 57.86 381.15 165.23 37.64 145.76 52.87 146.91 3-Phosphoglyceric acid 30.74 65.47 100.15 31.04 54.92 139.34 22.88 10.99 57.96 33.34 47.12 117.22 47.00 70.54 54.79 76.24 140.18 107.29 58.31 46.34 154.61 51.44 80.18 153.26 4-Hydroxy-3-methylbenzoic acid 259.76 50.51 97.69 39.83 66.61 158.32 58.15 606.80 263.35 198.99 71.57 30.26 60.61 68.35 51.39 66.60 160.07 244.30 276.00 198.96 78.57 119.42 159.89 69414.36 317.94 4-Hydroxybenzaldehyde 796.48 39.15 795.06 428.77 317.46 238.99 346.15 1055.15 1137.34 650.90 1786.59 1188.54 1013.62 416.43 1563.45 1532.03 524.95 628.33 383.86 1712.93 511.19 976.83 1141.67 343.97 212.24 4-Hydroxybenzoic acid 14383.39 7736.89 6925.34 5000.30 6926.66 8524.05 3077.41 5404.89 5658.61 9773.95 5059.64 13777.36 4720.26 4580.62 12735.47 5970.49 7334.46 12809.56 9525.81 3924.44 6409.12 4136.92 5561.77 3530.32 6877.96 4-Hydroxyphenylacetic acid/Mandelic acid 328.51 190.54 261.39 652.84 125.60 130.00 289.27 2252.69 2962.70 90.88 222.34 204.25 249.26 1473.57 1573.40 58.06 267.82 152.06 334.60 8284.91 161.88 5112.10 456.93 112449.42 5189.28 4-Hydroxyphenylpyruvic acid 7982.33 1710.92 24383.73 8389.53 1106.70 1819.30 1654.33 24042.21 42934.31 2792.98 12559.05 1244.78 1323.55 8225.28 2836.44 2344.81 26281.39 1753.10 8051.11 50934.77 2072.34 9940.46 45876.97 2122.56 31260.14 4-Methoxyphenylacetic acid 298.25 95.05 29.88 7.23 95.31 10.20 18.61 14.99 101.85 74.97 1.89 65.62 148.32 1.91 55.73 67.24 198.74 54.55 198.27 345.36 64.74 89.67 4-Methyl-2-oxopentanoic acid/Ketoleucine/Ketoisoleucine 10715.67 11863.88 11970.04 10779.69 19864.35 23817.65 8779.75 16874.40 11467.67 21377.51 10207.38 20488.98 8869.71 10939.44 28521.23 11207.51 16356.80 27431.94 11143.93 12031.83 22719.12 14769.82 11389.90 10552.12 14316.52 4-Methylvaleric acid/Hexanoic acid 36957.05 40808.17 55443.38 32950.73 45900.62 36977.24 47294.83 65706.72 37438.20 47196.42 48456.61 39034.76 63575.59 45163.20 55375.00 43007.97 57793.33 38584.50 50105.04 41764.38 62264.65 43641.08 53280.08 57895.20 84005.16 6-Phosphogluconic acid 421.46 633.80 457.50 762.87 967.37 986.72 562.92 835.50 701.92 285.99 673.02 9-Octadecynoic acid 441758.06 130199.21 550526.32 431026.36 115633.11 120663.05 130062.03 569820.71 699321.40 167318.96 409271.92 208414.12 140424.34 342552.29 234110.56 197750.31 546564.90 164644.84 555771.67 707006.52 122439.21 311472.84 662955.10 71540.27 640074.70 13C3-Lactate 762308.72 826430.00 1363695.34 1447209.23 811144.95 1610907.61 1776193.35 1686306.49 953729.17 1200246.67 1191289.91 1214535.92 1821320.84 1850548.59 1936850.18 1862531.12 1769014.82 1163663.34 1977990.67 1189318.78 1251978.90 1182727.78 1176102.05 1340250.62 2026352.04 Acetoacetate 144.03 268.30 320.35 123.19 339.66 Aconitic acid 187.38 130.31 138.18 169.89 59.23 216.58 55.06 73.37 52.84 88.42 100.70 182.83 150.13 155.67 111.76 64.46 398.64 104.50 378.34 277.55 72.81 149.11 52.58 127.45 35.79 Adipic acid 1277.02 2076.69 1685.14 933.97 1936.94 1904.24 1635.14 1459.02 3077.83 1448.76 1677.77 2119.56 1201.96 1997.57 1350.64 1996.48 828.96 1481.80 3662.77 3044.57 1792.86 1851.78 2852.16 1286.64 2298.66 Adonitol 81.97 57.82 153.60 67.97 41.46 173.75 53.42 164.44 142.01 88.11 72.90 201.20 29.62 57.81 188.62 65.35 69.37 71.64 95.21 84.90 65.45 38.84 28.36 17.66 29.77 alpha-Ketoisovaleric acid/Maleic acid 18047.25 36120.68 33860.94 16328.26 25314.55 30610.86 16534.77 51799.90 16082.89 43762.72 25878.33 29530.08 21671.42 28769.42 37044.69 18211.94 40493.86 39329.33 19027.94 17542.72 33880.95 23303.04 23777.79 26429.61 40771.60 alpha-KG 17642.02 26162.28 5800.54 8362.02 9829.37 8597.87 7732.36 7041.61 13200.88 25595.09 24468.69 32175.44 5772.93 11765.03 10145.38 10560.14 9647.52 25059.91 10413.92 13010.18 34036.05 18151.60 19390.31 19290.16 12306.38 Azelaic acid 18682.11 8349.84 27773.08 15680.55 7077.90 10239.47 2419.21 22501.99 33069.62 8898.09 19059.98 11346.12 2825.32 15885.98 18435.02 5914.96 26354.67 19617.15 17756.61 37789.43 12874.87 30151.30 41315.96 7236.72 24845.71 belta-Hydroxyisovaleric acid 39.20 58.42 64.58 8.65 17.22 78.00 41.37 111.75 54.26 28.64 86.50 32.62 45.30 21.31 80.48 23.96 57.40 67.55 53.10 52.58 29.97 35.26 23.95 70.52 20.03 Benzoic acid 1687.02 2403.70 3916.48 4709.83 6290.51 6444.58 4205.59 5431.39 2442.14 5313.05 4278.18 3932.65 4288.38 3948.82 8907.88 6157.01 6581.44 2958.39 4593.78 3952.26 5975.54 3344.13 4149.32 2882.21 7060.78 Capric acid 55432.16 67831.43 147251.56 130705.96 98938.60 122420.22 201313.44 167689.11 166715.95 102434.05 79806.20 98567.81 152111.88 106692.73 108289.67 160687.80 157800.56 88938.29 118875.25 148077.00 76379.91 89948.85 141992.57 54717.34 170822.07 Caprylic acid 95545.44 84153.92 128143.00 100138.34 131513.25 156425.09 124429.61 198386.07 123134.47 150478.95 138737.26 127658.61 170046.75 164195.50 188151.40 140004.08 180963.72 116710.81 171743.84 132427.58 144834.18 105732.77 134512.59 103057.36 204274.68 Citraconic acid 7691.63 10058.42 8889.23 8122.96 13754.39 17917.58 6168.02 12189.45 10405.60 13614.88 10216.60 17904.47 8847.70 10666.83 23001.87 8475.69 13639.57 19801.90 7731.84 10861.87 15680.19 12023.16 9248.91 9354.06 11764.41 Citrate 64.16 374.36 83.15 268.79 160.06 1814.39 113.34 175.04 270.60 295.19 190.42 1701.58 183.70 90.06 218.34 79.87 354.60 143.02 343.98 53.46 180.51 135.74 166.81 170.28 53.97 D-(+)-Cellobiose 366.05 94.33 27.57 52.11 184.40 42.93 61.96 20.76 26.03 1997.49 99.09 69.42 117.84 105.58 182.83 148.22 117.16 576.55 254.96 97.39 404.07 143.08 70.83 96.30 65.98 D-Galacturonic acid 26.46 186.55 42.66 22.55 31.29 261.58 49.93 60.43 64.73 170.24 35.57 49.42 17.12 65.63 305.28 40.99 210.06 21.42 75.44 42.83 9.46 120.84 144.86 112.91 77.49 D-Mannitol 342.44 299.46 35.84 240.16 137.46 55.79 34.51 209.18 13.49 857.90 159.61 193.75 67.12 86.49 306.24 35.69 194.95 518.86 88.74 38.18 503.88 123.09 51.01 263.62 75.52 D-Mannose 6-Phosphate (disodium salt hydrate) 210.38 266.28 661.52 185.58 1756.63 636.25 460.51 199.41 208.59 290.89 351.64 232.96 368.42 349.02 245.09 522.93 760.82 52.20 115.57 248.42 131.26 391.40 254.17 672.92 Dulcitol 759.69 2092.24 2340.86 1555.83 3185.96 1227.68 2560.95 2745.71 1124.29 2639.32 2053.89 1931.06 1995.79 3738.59 3112.68 2859.40 1654.05 3027.27 2139.04 1346.96 2290.43 2034.92 2202.50 1768.82 1556.73 DUMP 4.60 2.22 82.36 2.33 1.45 31.23 1.04 80.34 2.22 55.37 1.54 1.28 89.79 4.23 60.05 42.92 72.41 80.23 63.97 2.56 D-Xylonic Acid (Lithium Salt) 631.74 795.72 589.85 498.97 164.55 460.84 239.04 484.63 1116.42 404.20 875.24 1422.78 520.73 713.12 1331.17 563.28 657.63 1255.94 363.41 1053.85 67.12 1585.11 526.47 637.83 288.44 Erythrose 28.29 88.41 41.51 115.85 52.65 6.02 46.00 63.65 17.04 37.73 59.09 28.42 64.05 42.15 56.97 49.21 28.29 25.20 70.86 23.29 53.64 35.83 71.08 128.94 67.28 Ethylmalonic acid 45.34 19.39 75.04 83.86 48.88 115.20 81.05 721.49 34.75 4.71 53.97 25.34 141.99 78.59 78.97 67.32 29.91 28.55 40.62 53.67 57.39 64.82 74.72 47.52 639.68 F6P/G6P 1025.14 204.33 136.61 410.56 310.05 300.31 223.70 442.51 244.64 675.21 98.03 557.81 363.41 873.07 387.58 202.87 156.38 181.89 367.98 333.74 417.75 123.95 166.66 190.61 255.94 F16BP 236.03 89.96 252.86 129.55 101.41 55.06 268.46 70.84 168.63 60.76 94.47 32.97 75.29 406.01 108.86 69.35 313.05 32.01 320.51 41.55 290.54 460.33 82.41 128.02 469.31 Ferulic acid 219.83 36.39 178.74 52.77 4.38 0.63 228.63 352.91 61.74 55.68 1.53 269.42 58.59 56.48 138.32 74.39 146.92 180.62 2.24 90.77 31.33 85.18 160.65 Fructose/Galactose 61.77 466.24 387.52 443.21 45.27 192.34 114.52 107.06 254.35 25887.61 94.91 295.69 298.65 389.91 582.79 119.90 206.64 488.88 813.89 70.15 88.04 349.27 56.06 355.58 119.73 Fumarate 427.45 4039.65 659.10 385.65 198.73 1836.14 667.98 2471.37 2079.28 19197.95 466.27 3132.40 392.88 1574.26 19022.45 683.53 385.86 15603.80 5592.77 353.93 6227.33 2080.94 3332.20 779.13 9553.79 G1P 227.96 139.34 173.06 434.22 1385.96 1080.03 522.96 100.13 290.16 436.23 213.66 417.12 3918.19 2772.40 68.36 135.16 338.70 605.86 1180.62 504.45 393.56 122.36 77.41 275.67 631.36 G16BP 206.90 71.66 215.24 55.80 41.93 125.90 68.00 187.57 23.64 62.89 71.08 67.49 73.08 131.45 235.22 161.99 14.07 76.81 56.68 58.27 43.44 70.90 79.29 133.85 15.77 GA3P 122.03 132.34 69.65 38.09 62.73 118.25 116.19 94.38 39.95 141.65 60.48 195.57 77.95 46.76 32.53 65.26 55.04 202.26 57.94 65.97 49.81 133.32 38.08 57.87 77.99 Galactinol Dihydrate 3.85 76.44 1.61 74.19 11.50 2.02 2.17 0.76 1.61 1.34 0.98 42.54 31.96 141.58 0.41 17.24 54.08 46.59 8.75 11.75 83.11 7.25 Galactonic acid 15851.51 20033.35 22318.28 26228.19 22023.42 26062.46 29658.57 21472.04 34974.13 30274.49 34418.43 35015.98 33631.67 37636.23 35029.70 29171.21 31888.59 30498.55 41483.30 38604.78 32422.94 44084.04 37971.29 41635.96 34821.58 Gentisic acid 55.34 208.74 9.14 40.29 62.69 66.95 38.79 104.76 150.53 111.45 5.96 68.56 73.79 149.99 2.91 137.52 45.37 84.65 87.28 155.59 28.92 75.46 83.57 10405.66 71.01 Gibberellic acid 66.42 121.58 175.98 71.82 3.68 31.51 1.92 289.78 55.52 289.40 97.01 49.20 16.29 238.53 82.89 76.76 159.26 97.43 165.52 217.66 37.27 66.46 Gluconic acid 35.13 16.62 167.74 259.09 74.57 59.44 33.41 131.92 55.14 236.24 41.74 1009.75 116.26 96.40 386.86 22.77 238.94 1244.23 91.66 93.81 103.71 282.79 72.99 173.21 20.86 Glucose 379.20 201.31 562.15 182.61 335.10 518.27 27.61 301.36 148.88 15160.14 57.38 668.71 132.16 996.13 541.80 98.61 208.75 180.64 814.42 128.90 308.35 530.45 105.61 1382.48 395.26 Glucuronic acid 1.02 58.06 3.05 99.32 12.85 122.88 54.84 76.68 1.96 77.63 35.55 1.12 69.70 125.21 2.22 66.96 86.57 33.05 27.33 88.90 95.13 24.84 75.75 33.71 76.03 Glutaconic acid 11911.06 3369.78 14631.48 5611.45 3144.52 3552.14 2058.83 13068.48 29596.87 4064.83 13014.05 4874.00 2539.94 6244.46 4219.03 3698.39 14658.76 4196.12 7914.02 30747.67 3341.07 13680.61 29194.15 3818.82 14920.53 Glutaric acid 81.43 252.05 152.48 213.40 457.28 293.07 8097.04 65.63 653.46 58.15 222.66 57.47 16829.70 455.84 477.13 11161.38 56.56 42.38 451.87 52.51 433.44 380.60 176.25 622.59 375.64 Glyceric acid 141.37 326.62 70.23 72.39 40.88 86.94 258.37 185.53 466.37 248.23 383.19 454.67 160.12 707.79 74.96 186.57 1122.99 220.52 3276.14 108.48 306.05 150.85 59.41 179.05 90.75 Glycolic acid 33.82 51.44 48.26 36.08 78.65 30.41 423.93 398.14 70.62 344.90 133.03 144.61 463.79 69.21 55.67 195.87 28.32 95.59 63.55 55.61 89.08 370.00 150.92 97.88 93.20 Glyoxylic acid 92.81 320.52 56.03 45.50 111.63 147.42 66.66 82.10 132.02 341.36 167.43 352.79 92.39 81.05 223.19 67.11 251.34 129.49 120.85 117.70 429.54 286.94 198.27 324.45 193.30 Heptadecanoic acid 162848.44 90651.85 306302.06 152274.17 76337.88 88899.31 227753.30 263062.46 296082.17 127600.42 154763.57 111921.90 195534.09 143127.56 170047.56 226817.26 325110.82 51868.57 204744.42 262197.65 62030.90 128898.33 323881.24 38286.08 306527.80 Homogentisic acid 20.32 131.45 22.62 42.59 48.76 58.89 27.07 121.73 206.51 65.44 81.60 77.02 24.22 67.56 60.14 13.28 60.90 93.17 74.51 468.62 78.22 39.31 32.58 78.95 172.47 Homovanillic acid 140.33 59.66 437.43 39.51 129.37 70.45 28.60 555.30 817.97 56.01 975.29 114.77 219.25 61.68 82.37 69.22 449.93 283.57 514.48 1852.92 67.05 379.56 578.19 58.27 393.06 Isobutyric acid 226.45 420.02 721.99 386.44 208.24 204.96 42.23 1119.04 145.02 233.61 422.80 272.72 685.76 415.32 400.84 108.84 261.55 381.37 1191.15 362.78 542.62 159.55 130.25 85.70 1939.30 IsoCitrate 551.44 853.59 995.77 2177.72 683.89 1849.36 695.92 680.03 1812.90 1687.47 2270.84 1750.66 416.20 1605.28 1122.09 555.63 618.71 1815.46 1699.45 802.22 1771.96 2390.51 1977.13 93.22 824.77 Isovaleric acid 61292.89 63177.25 72065.03 80671.54 84989.54 83114.63 77602.32 88164.58 92230.15 96257.02 92292.37 98343.62 96963.26 95329.76 111480.83 109232.99 113196.27 107769.37 94617.20 107821.42 111728.90 101482.72 104111.57 110094.44 120287.15 L-(-)-Arabitol 71.83 114.95 35.31 81.02 133.79 256.80 130.11 71.58 49.76 60.30 124.92 15.47 30.50 66.19 294.40 83.65 189.27 180.84 53.96 72.08 273.67 33.36 7.50 156.62 95.37 L-(+)-Arabinose 50.67 137.17 114.15 258.46 104.38 7.31 245.04 184.24 48.98 22.99 52.20 98.61 70.03 104.39 91.98 14.73 46.44 76.32 365.25 253.01 120.59 51.34 135.50 25.77 25.85 Lactate 7523.76 9158.75 12523.23 9944.28 21438.87 13644.58 8072.24 11374.53 10060.02 20804.08 9197.84 12057.18 11578.66 15336.75 25782.43 14711.22 17176.46 11177.16 13589.26 7854.32 9221.55 6451.11 9420.07 9879.00 15571.97 Lactose 371.40 217.83 28.97 49.91 177.53 40.56 59.79 21.68 60.73 1935.24 83.56 225.20 43.71 102.96 184.23 143.56 71.21 581.45 181.32 103.62 290.06 141.35 3.94 95.88 162.92 L-Ascorbic acid 94.84 169.05 87.50 61.56 92.68 67.06 187.78 111.02 59.59 91.96 240.05 143.23 203.41 Lauric acid 151806.49 62455.80 256613.21 141671.48 88631.58 169043.20 212510.23 280659.03 440113.86 126811.79 177267.02 98849.80 185031.38 147650.68 115827.21 251734.64 313737.39 80926.81 162674.47 345910.54 96514.06 159190.37 406949.33 136644.79 397610.61 Leucic acid 469.67 28.02 110.47 264.11 42.68 85.75 13.53 87.74 68.73 37.14 172.73 65.83 141.07 59.11 32.44 44.56 77.47 41.04 75.01 76.73 81.54 284.63 10.66 159.65 158.50 Levulinic acid 50.64 53.43 4811.69 9792.40 5384.46 6478.68 6097.31 7182.95 149.18 388.24 639.01 920.60 211.88 559.29 853.81 513.01 14886.28 219.32 6741.49 12.07 5837.72 3544.48 6000.17 5549.43 336.44 Malate 2409.65 4445.37 7080.01 5179.53 5825.58 5924.84 5864.16 6766.34 7447.19 13250.74 8081.59 122125.97 7655.63 9426.58 11719.77 8850.15 8807.93 119333.36 9856.19 10919.37 133035.40 10518.12 10637.59 6750.03 5877.13 malonic acid 577.95 278.99 201.78 1303.67 311.30 443.71 796.50 247.60 432.86 2016.03 1009.79 404.45 203.47 2006.94 373.62 140.23 1138.88 865.58 633.17 1856.47 960.76 189.74 870.00 169.72 1025.22 Mannose 2203.61 2384.20 818.33 478.43 1536.83 633.42 2041.71 1994.04 1453.56 4279.09 1283.45 1509.49 2799.58 2334.28 1548.59 1336.00 1715.08 1291.22 1890.47 1358.73 1643.48 2192.80 1672.50 1621.32 1035.44 m-Coumaric acid 3177.55 816.05 6198.66 3056.78 1675.90 3050.68 1427.98 5788.30 8451.78 1999.36 3604.56 1550.14 1042.74 3249.33 2703.42 900.61 7058.85 1417.75 2593.34 13210.88 1509.02 3556.95 9005.97 883.39 6507.94 meso-Tartaric acid 41.63 15.13 79.14 Methyl alpha-D-glucopyranoside 134.49 96.20 222.13 124.22 64.84 85.48 124.41 89.80 53.70 20.28 80.80 93.95 49.90 42.15 99.97 77.37 159.47 77.09 52.20 340.56 24.79 176.78 237.15 122.62 122.20 Methyl succinate 12.80 1.54 1.80 58.81 76.33 4.53 65.00 80.87 92.28 24.75 88.68 44.78 51.27 82.47 105.42 50.64 43.50 33.61 73.15 32.18 27.53 Methyl-D-mannopyranoside 71.13 312.56 81.05 232.24 57.88 189.27 191.68 162.34 296.74 397.74 72.54 191.29 Methylmalonic acid 122191.33 56896.34 65595.66 47933.56 34115.32 38627.26 11794.98 80049.04 22989.61 63302.18 166956.22 56889.66 18660.24 63193.34 61333.82 22246.39 80472.67 52088.47 65704.75 27861.66 52579.35 170568.86 30171.66 72499.91 88963.57 Mucic acid 75.69 40.49 97.38 48.81 31.87 50.12 130.36 60.76 65.67 69.70 117.00 90.62 10.67 Muconic acid 81.61 71.18 89.95 282.81 128.17 104.75 191.20 221.84 1503.23 122.51 70.99 86.25 161.16 178.02 102.64 372.38 254.98 99.80 383.22 1396.59 130.03 117.51 610.06 84.10 Myoinositol 8232.27 1911.59 24419.85 8561.10 1960.77 2415.01 1811.94 24103.92 42917.94 2824.08 12717.65 2001.25 1281.33 8192.29 2700.21 2363.36 26112.83 1255.87 8165.04 51023.38 1964.95 10040.69 46090.19 2421.04 31753.22 Myristic acid 435772.50 160813.43 709837.48 279952.59 126508.50 190633.60 316079.75 639762.47 1036879.26 210416.15 440659.25 256458.18 255246.73 281822.09 243365.70 355404.85 646599.24 130947.46 292463.63 1081177.33 147311.99 467520.38 1051012.86 97772.64 660704.65 N-Acetylmuramic Acid 4690.08 1081.74 2597.17 2725.05 1208.35 729.01 948.98 3147.57 13125.97 1476.49 3085.18 703.00 209.81 3918.40 1344.70 584.76 1546.94 1482.60 2573.89 13429.90 449.20 3889.14 12009.59 1534.47 1852.21 Naproxen 78.06 131.39 116.93 51.29 2.80 74.29 1004.14 111.99 100.51 24.22 83.09 103.96 25.18 100.08 102.33 650.99 86.16 224.42 24.96 6.69 77.59 147.04 5.89 2268.53 Nonadecanoic acid 114616.63 155728.14 350581.24 279144.70 125837.82 120543.67 239005.41 313115.65 242200.35 215195.44 113403.08 152163.18 234163.33 173754.88 194379.64 281255.09 296448.05 93291.86 291327.71 174969.78 114784.76 104590.73 265765.60 70850.60 298675.16 Oxaloacetic acid 10.41 69.46 63.11 112.69 86.06 68.19 147.81 56.01 128.01 24.59 26.89 1986.11 85.76 39.76 69.53 75.11 32.09 9.81 93.19 87.93 48.97 66.83 67.33 40.37 Palmitic acid 1950097.65 3523104.59 5565402.05 6462996.49 2670797.77 5451432.17 5332509.52 3227081.31 4430424.28 4512089.95 3305120.47 6264291.40 4961806.87 2820701.73 8744601.44 8268664.83 4502309.10 1487649.10 11262057.64 4240347.11 3662262.54 1267329.62 3503917.99 2011422.66 7663241.14 p-Coumaric acid 3106.59 195.45 4986.13 1183.48 90.60 174.18 76.58 297.11 8483.34 61.83 207.46 243.95 79.62 227.62 148.17 156.40 7103.49 89.22 136.81 13046.58 41.17 452.99 491.74 126.25 5027.09 Pentadecanoic acid 689901.59 239931.49 1154218.33 450320.69 135463.59 255470.59 413209.53 962336.23 1689611.66 297664.21 745431.56 324830.61 467009.98 377743.98 414200.00 599100.11 942347.29 189214.79 531108.82 1736495.57 219494.53 776490.87 1723640.98 103587.26 1070862.98 PEP 28.98 444.25 79.51 131.61 29.93 17.03 43.78 47.44 96.02 59.04 122.61 79.61 46.42 51.09 110.60 41.98 84.05 26.40 33.59 110.71 107.84 60.92 53.76 111.80 159.02 PGE2 617.12 270.59 2137.37 792.49 171.36 139.92 230.69 266.36 2287.67 151.48 801.73 287.68 257.86 730.32 200.74 637.44 1453.15 192.36 298.48 3404.43 451.86 711.46 3116.00 184.01 1464.28 Phenylacetic acid 4626.34 3337.42 13139.89 16055.99 6159.67 14392.99 10141.71 15022.64 8080.70 13588.85 3724.80 3853.53 8308.86 13193.09 12782.90 8872.12 14244.43 5096.69 16423.54 10242.61 7294.25 5979.94 8204.42 7198.12 20645.76 Phenylglyoxylic acid 46.95 74.15 96.85 367.18 641.02 538.20 67.51 451.85 64.81 128.18 49.15 58.13 126.49 562.59 974.45 74.22 542.74 161.02 559.02 61.52 267.82 103.96 190.36 144.19 94.70 Phenylpyruvic acid 191.67 96.70 541.80 535.56 157.93 110.17 82.10 287.94 389.45 129.64 156.58 41.31 98.59 412.62 191.29 72.62 784.80 112.20 338.85 416.55 95.62 111.86 918.36 146.39 782.84 Phthalic acid 83.91 62.53 57.29 87.10 62.96 135.94 115.25 168.13 186.97 98.14 308.38 155.27 247.75 1332.81 132.75 530.04 305.81 206.06 279.25 377.96 156.12 902.89 61.63 52.94 265.81 pregnenolone sulfate 16201.88 3715.35 11546.50 5345.55 7171.75 1418.24 1756.42 2579.83 4324.35 10054.07 3350.77 1975.05 2581.56 3015.70 2919.81 4571.91 5741.84 4590.61 1823.07 4359.48 2569.64 2093.10 2561.39 1110.29 2539.57 Protocatechuic acid 693.10 480.64 7860.08 277.86 451.63 295.54 816.10 1096.56 62012.28 205.78 3603.56 227.44 217.32 297.40 91.40 464.36 899.42 1243.21 313.38 14095.36 1110.02 1164.75 2386.43 24858.48 9218.68 p-Tolylacetic acid/4-Ethylbenzoic acid 6921.26 932.35 12002.52 5130.81 2569.93 4148.90 993.64 13989.35 19727.47 2334.06 8307.86 2312.10 377.04 5883.54 5908.82 595.75 12910.76 2646.86 4932.30 17444.40 2088.91 8437.91 21330.98 1357.73 14959.25 Pyruvate 64.04 27.01 137.03 67.71 270.88 223.56 78.79 15.68 112.03 131.72 86.55 101.48 28.95 67.01 24.11 13.49 68.06 24.64 139.75 78.85 27.44 151.83 50.31 19.46 46.31 R5P 79.08 44.20 285.25 262.97 187.43 266.98 56.12 120.28 177.02 108.55 253.83 122.26 86.95 515.84 201.42 115.48 276.35 220.83 620.17 128.65 144.75 171.83 360.57 195.68 357.46 Raffinose 53.43 184.92 201.38 41.25 107.27 81.29 21.22 400.97 159.56 56.17 169.61 215.56 17.00 34.15 183.58 237.67 53.44 94.77 111.83 94.56 214.49 201.38 57.06 44.68 53.22 Ribose 42.47 59.88 159.07 75.77 281.12 37.92 14.79 77.88 221.40 105.88 87.66 188.11 88.57 55.28 134.52 38.44 73.93 16.81 40.84 62.30 33.07 86.41 30.00 45.77 124.13 Sebacic acid 30064.52 2690.91 20320.27 5002.37 2847.17 3366.79 819.90 24353.92 68977.08 3273.32 40069.67 4469.60 2436.34 6331.90 4923.48 3152.47 18519.08 4131.42 6323.35 75823.54 4358.74 37495.97 76468.37 2590.27 28242.42 Shikimic acid 142.68 43.44 170.58 41.88 35.20 42.57 52.78 64.42 30.53 86.88 47.16 13.70 54.36 48.45 36.41 10.70 101.89 13.80 66.54 46.00 78.36 99.05 40.01 31.70 Sorbitol 1218.25 1314.39 2037.93 3317.95 3026.99 3610.15 1156.82 2721.91 1709.33 1877.28 1228.35 1725.83 1179.85 2174.77 1817.51 3360.75 1866.49 3223.72 1296.29 1763.83 1713.93 1282.54 1094.87 1210.84 2578.96 StachyoseHydrate (from Stachyse Tuberifera) 82.98 142.95 1.33 77.30 1.71 1.50 21.50 0.98 29.45 129.71 77.29 38.99 47.18 6.32 48.76 96.68 2.99 2.30 41.09 1.90 3.37 15.66 Stearic acid 2076599.88 4020457.87 7580166.62 8911860.57 3383215.40 5678589.21 6716770.02 2819419.88 4799547.51 4567752.87 4091721.01 7573845.99 5960122.98 2638060.94 11634327.09 8733143.63 7752632.37 1583882.43 16295867.96 4237888.12 4055609.21 1357614.80 4015696.06 2646537.09 9767078.95 Suberic acid 133793.36 22795.16 15861.44 3358.84 12686.32 19957.94 1038.54 12289.00 50114.09 26242.55 159690.79 16056.08 1489.11 2126.57 21392.78 2332.88 13384.73 10386.04 3452.95 43713.36 16682.33 148469.61 52746.84 28570.54 14682.38 Succinate 122191.33 57058.40 65010.00 47439.64 33165.43 38369.82 12417.88 79051.72 21973.04 60830.60 165527.04 57653.30 18734.66 62920.88 63297.07 22263.77 81525.35 53522.10 66381.14 28783.21 52079.17 171043.13 29883.32 72139.64 88477.88 Sucrose 206.32 164.58 483.19 329.91 89.43 373.69 463.34 374.62 90.61 402.79 Tartaric acid 15.93 78.30 Thymol Trehalose 1416.83 1067.80 60.96 69.29 1571.14 2087.33 46.15 58.35 3430.10 163.25 75.23 750.40 386.02 1881.64 2555.29 93.26 72.52 503.48 1526.97 248.27 59.53 1310.36 79.87 1776.38 159.88 UDP 32.17 480.60 176.91 4243.61 62.63 1344.20 885.47 356.24 79.75 816.63 279.11 1479.16 1035.22 4408.13 484.63 62.09 142.21 1652.59 2930.05 76.67 50.72 374.02 408.61 559.38 66.43 Vanillic acid 53.83 40.79 67.09 42.73 70.54 68.53 51.32 60.37 37.19 73.77 50.28 95.79 36.60 83.87 23.04 34.29 74.20 64.57 42.62 53.72 172.44 79.38 227.91 114.75 26.77 Vitamin D3 X5P 56.90 110.31 23.93 54.16 86.32 26.14 214.93 34.04 37.49 89.06 36.65 37.72 7.09 36.04 38.89 38.55 38.13 36.99 176.63 303.98 55.10 61.52 140.28 70.40 64.51 Xylitol 98.65 32.15 315.71 188.95 57.83 51.95 317.11 41.76 264.60 134.16 67.43 131.68 42.30 129.27 167.77 86.19 158.31 99.48 173.75 297.38 293.42 100.32 62.85 202.60 45.50 Xylose 41.97 36.71 158.96 74.71 182.07 201.47 292.25 155.57 222.05 108.29 50.64 185.26 63.54 54.26 125.07 38.59 226.62 17.45 40.26 108.45 32.86 88.23 28.67 46.88 60.78 metabolite_name RT Precursor Ion Product Ion Collision Energy Transition Scan Scan time range (min) Dwell Polarity 2,3-Dihydroxybenzoic acid 1.027 153 109 17 153.0 -> 109.0 MRM 0-25 5 Negative 2-Furoic acid 1.76 111 66.9 5 111.0 -> 66.9 MRM 0-25 5 Negative 2HG 5.49 147 129 5 147.0 -> 129.0 MRM 0-25 5 Negative 2-Hydroxybenzoic acid 1.215 137 93.1 21 137.0 -> 93.1 MRM 0-25 5 Negative 2-hydroxybutyric acid/Malonic acid 5.87 103 58.9 9 103.0 -> 58.9 MRM 0-25 5 Negative 2-Hydroxyphenylacetic acid/3-Hydroxyphenylacetic acid 1.28 151 107 13 151.0 -> 107.0 MRM 0-25 5 Negative 2-Ketobutyric acid 1.49 101 57 5 101.0 -> 57.0 MRM 0-25 5 Negative 2-Methylbutyric acid/Valeric acid 1.693 101.1 101.1 5 101.1 -> 101.1 MRM 0-25 5 Negative 2-Methylglutaric acid 5.5 145.1 101.1 9 145.1 -> 101.1 MRM 0-25 5 Negative 3-Hexenedioic acid 6.042 143 99 5 143.0 -> 99.0 MRM 0-25 5 Negative 3-hydroxybutyric acid 4.264 103 56.8 9 103.0 -> 56.8 MRM 0-25 5 Negative 3-Methyl-2-oxovaleric acid 1.351 129.1 129.1 5 129.1 -> 129.1 MRM 0-25 5 Negative 3-Methyladipic acid 5.464 159.1 97.2 9 159.1 -> 97.2 MRM 0-25 5 Negative 3-Phenyllactic acid 1.499 165.1 147.1 9 165.1 -> 147.1 MRM 0-25 5 Negative 3-Phosphoglyceric acid 6.796 185 79 50 185.0 -> 79.0 MRM 0-25 5 Negative 4-Hydroxy-3-methylbenzoic acid 1.923 151 107.1 9 151.0 -> 107.1 MRM 0-25 5 Negative 4-Hydroxybenzaldehyde 1.301 121 92 25 121.0 -> 92.0 MRM 0-25 5 Negative 4-Hydroxybenzoic acid 2.316 137 93.1 17 137.0 -> 93.1 MRM 0-25 5 Negative 4-Hydroxyphenylacetic acid/Mandelic acid 1.907 151 107 9 151.0 -> 107.0 MRM 0-25 5 Negative 4-Hydroxyphenylpyruvic acid 1.273 179 135 9 179.0 -> 135.0 MRM 0-25 5 Negative 4-Methoxyphenylacetic acid 1.499 165.1 106 9 165.1 -> 106.0 MRM 0-25 5 Negative 4-Methyl-2-oxopentanoic acid/Ketoleucine/Ketoisoleucine 1.368 129.1 85 5 129.1 -> 85.0 MRM 0-25 5 Negative 4-Methylvaleric acid/Hexanoic acid 1.505 115.1 115.1 5 115.1 -> 115.1 MRM 0-25 5 Negative 6-Phosphogluconic acid 13.882 275 78.9 49 275.0 -> 78.9 MRM 0-25 5 Negative 9-Octadecynoic acid 1.188 279.2 279.2 5 279.2 -> 279.2 MRM 0-25 5 Negative 13C3-Lactate 4.325 92.1 45 9 92.1 -> 45.0 MRM 0-25 5 Negative Acetoacetate 2.194 101 56.9 9 101.0 -> 56.9 MRM 0-25 5 Negative Aconitic acid 6.191 173 85 9 173.0 -> 85.0 MRM 0-25 5 Negative Adipic acid 6.025 145 101 5 145.0 -> 101.0 MRM 0-25 5 Negative Adonitol 4.149 151.1 70.8 151.1 -> 70.8 MRM 0-25 5 Negative alpha-Ketoisovaleric acid/Maleic acid 1.455 115 70.9 5 115.0 -> 70.9 MRM 0-25 5 Negative alpha-KG 4.99 145 101 5 145.0 -> 101.0 MRM 0-25 5 Negative Azelaic acid 4.02 187.1 125.1 13 187.1 -> 125.1 MRM 0-25 5 Negative belta-Hydroxyisovaleric acid 2.132 117.1 71 9 117.1 -> 71.0 MRM 0-25 5 Negative Benzoic acid 1.487 121 77 9 121.0 -> 77.0 MRM 0-25 5 Negative Capric acid 1.261 171.1 171.1 5 171.1 -> 171.1 MRM 0-25 5 Negative Caprylic acid 1.35 143.1 143.1 5 143.1 -> 143.1 MRM 0-25 5 Negative Citraconic acid 1.487 129 85.1 5 129.0 -> 85.1 MRM 0-25 5 Negative Citrate 7 191 111 9 191.0 -> 111.0 MRM 0-25 5 Negative D-(+)-Cellobiose 6.869 341.1 161 341.1 -> 161.0 MRM 0-25 5 Negative D-Galacturonic acid 6.662 193 58.7 17 193.0 -> 58.7 MRM 0-25 5 Negative D-Mannitol 5.213 181.1 101.1 181.1 -> 101.1 MRM 0-25 5 Negative D-Mannose 6-Phosphate (disodium salt hydrate) 7.17 259 79.1 259.0 -> 79.1 MRM 0-25 5 Negative Dulcitol 5.294 181.1 58.9 181.1 -> 58.9 MRM 0-25 5 Negative DUMP 7.235 307 195.1 17 307.0 -> 195.1 MRM 0-25 5 Negative D-Xylonic Acid (Lithium Salt) 5.218 165 75 165.0 -> 75.0 MRM 0-25 5 Negative Erythrose 4.519 119 42.9 17 119.0 -> 42.9 MRM 0-25 5 Negative Ethylmalonic acid 3.282 131 87 5 131.0 -> 87.0 MRM 0-25 5 Negative F6P/G6P 6.87 259 78.8 41 259.0 -> 78.8 MRM 0-25 5 Negative F16BP 8.3 339 78.9 49 339.0 -> 78.9 MRM 0-25 5 Negative Ferulic acid 1.512 193.1 134 13 193.1 -> 134.0 MRM 0-25 5 Negative Fructose/Galactose 4.716 179.1 89 5 179.1 -> 89.0 MRM 0-25 5 Negative Fumarate 2.13 115 71 5 115.0 -> 71.0 MRM 0-25 5 Negative G1P 6.898 259 79.1 29 259.0 -> 79.1 MRM 0-25 5 Negative G16BP 8 339 241.1 17 339.0 -> 241.1 MRM 0-25 5 Negative GA3P 5.87 169 79 33 169.0 -> 79.0 MRM 0-25 5 Negative Galactinol Dihydrate 8.318 341.1 179.2 341.1 -> 179.2 MRM 0-25 5 Negative Galactonic acid 6.831 195.1 75 21 195.1 -> 75.0 MRM 0-25 5 Negative Gentisic acid 1.415 153 108.1 25 153.0 -> 108.1 MRM 0-25 5 Negative Gibberellic acid 1.559 345.1 143 37 345.1 -> 143.0 MRM 0-25 5 Negative Gluconic acid 6.9 195.1 129 13 195.1 -> 129.0 MRM 0-25 5 Negative Glucose 5.41 179.1 89 5 179.1 -> 89.0 MRM 0-25 5 Negative Glucuronic acid 6.493 193 113 9 193.0 -> 113.0 MRM 0-25 5 Negative Glutaconic acid 4.774 129 85 5 129.0 -> 85.0 MRM 0-25 5 Negative Glutaric acid 6.179 131 86.9 9 131.0 -> 86.9 MRM 0-25 5 Negative Glyceric acid 4.843 105 75 9 105.0 -> 75.0 MRM 0-25 5 Negative Glycolic acid 5.35 75 46.9 9 75.0 -> 46.9 MRM 0-25 5 Negative Glyoxylic acid 5.031 73 44.9 5 73.0 -> 44.9 MRM 0-25 5 Negative Heptadecanoic acid 1.154 269.3 269.3 5 269.3 -> 269.3 MRM 0-25 5 Negative Homogentisic acid 5.765 167 108 13 167.0 -> 108.0 MRM 0-25 5 Negative Homovanillic acid 2.268 181.1 136.8 5 181.1 -> 136.8 MRM 0-25 5 Negative Isobutyric acid 1.948 87 87 5 87.0 -> 87.0 MRM 0-25 5 Negative IsoCitrate 6.4 191 111 13 191.0 -> 111.0 MRM 0-25 5 Negative Isovaleric acid 6.064 101.1 101.1 5 101.1 -> 101.1 MRM 0-25 5 Negative L-(-)-Arabitol 4.335 151.1 89.1 151.1 -> 89.1 MRM 0-25 5 Negative L-(+)-Arabinose 6.034 149 59 149.0 -> 59.0 MRM 0-25 5 Negative Lactate 4.1 89 43 9 89.0 -> 43.0 MRM 0-25 5 Negative Lactose 7.065 341.1 161 5 341.1 -> 161.0 MRM 0-25 5 Negative L-Ascorbic acid 3.027 175 114.9 9 175.0 -> 114.9 MRM 0-25 5 Negative Lauric acid 1.224 199.2 199.2 5 199.2 -> 199.2 MRM 0-25 5 Negative Leucic acid 1.994 131.1 85.1 9 131.1 -> 85.1 MRM 0-25 5 Negative Levulinic acid 3.25 115 70.9 9 115.0 -> 70.9 MRM 0-25 5 Negative Malate 5.87 133 114.9 9 133.0 -> 114.9 MRM 0-25 5 Negative malonic acid 4.306 103 58.9 103.0 -> 58.9 MRM 0-25 5 Negative Mannose 5.35 179.1 58.9 17 179.1 -> 58.9 MRM 0-25 5 Negative m-Coumaric acid 1.499 163 119 17 163.0 -> 119.0 MRM 0-25 5 Negative meso-Tartaric acid 11 149 86.9 13 149.0 -> 86.9 MRM 0-25 5 Negative Methyl alpha-D-glucopyranoside 4.32 193.1 102.8 13 193.1 -> 102.8 MRM 0-25 5 Negative Methyl succinate 2.011 131 98.9 5 131.0 -> 98.9 MRM 0-25 5 Negative Methyl-D-mannopyranoside 3.044 193.1 58.8 21 193.1 -> 58.8 MRM 0-25 5 Negative Methylmalonic acid 4.622 117 73 5 117.0 -> 73.0 MRM 0-25 5 Negative Mucic acid 7.078 209 84.9 13 209.0 -> 84.9 MRM 0-25 5 Negative Muconic acid 5.684 141 97 5 141.0 -> 97.0 MRM 0-25 5 Negative Myoinositol 1.497 179.1 135 1 179.1 -> 135.0 MRM 0-25 5 Negative Myristic acid 1.189 227.2 227.2 5 227.2 -> 227.2 MRM 0-25 5 Negative N-Acetylmuramic Acid 3.895 292.1 89 292.1 -> 89.0 MRM 0-25 5 Negative Naproxen 1.358 229.1 169 33 229.1 -> 169.0 MRM 0-25 5 Negative Nonadecanoic acid 1.12 297.3 297.3 5 297.3 -> 297.3 MRM 0-25 5 Negative Oxaloacetic acid 6.772 131 42 17 131.0 -> 42.0 MRM 0-25 5 Negative Palmitic acid 1.189 255.2 255.2 5 255.2 -> 255.2 MRM 0-25 5 Negative p-Coumaric acid 1.849 163 119 17 163.0 -> 119.0 MRM 0-25 5 Negative Pentadecanoic acid 1.189 241.2 241.2 5 241.2 -> 241.2 MRM 0-25 5 Negative PEP 6.06 167 78.8 33 167.0 -> 78.8 MRM 0-25 5 Negative PGE2 1.474 351.2 315.2 9 351.2 -> 315.2 MRM 0-25 5 Negative Phenylacetic acid 1.503 135 91 5 135.0 -> 91.0 MRM 0-25 5 Negative Phenylglyoxylic acid 1.315 149 77 9 149.0 -> 77.0 MRM 0-25 5 Negative Phenylpyruvic acid 1.279 163 91 9 163.0 -> 91.0 MRM 0-25 5 Negative Phthalic acid 2.38 165 121 5 165.0 -> 121.0 MRM 0-25 5 Negative pregnenolone sulfate 1.017 395.2 96.8 45 395.2 -> 96.8 MRM 0-25 5 Negative Protocatechuic acid 1.731 153 109 13 153.0 -> 109.0 MRM 0-25 5 Negative p-Tolylacetic acid/4-Ethylbenzoic acid 1.501 149.1 105 5 149.1 -> 105.0 MRM 0-25 5 Negative Pyruvate 5.45 87 43 5 87.0 -> 43.0 MRM 0-25 5 Negative R5P 6.9 229 78.8 45 229.0 -> 78.8 MRM 0-25 5 Negative Raffinose 7.912 503.2 178.9 25 503.2 -> 178.9 MRM 0-25 5 Negative Ribose 4.4 149 89 5 149.0 -> 89.0 MRM 0-25 5 Negative Sebacic acid 3.612 201.1 139.1 17 201.1 -> 139.1 MRM 0-25 5 Negative Shikimic acid 5.801 173 93.1 9 173.0 -> 93.1 MRM 0-25 5 Negative Sorbitol 5.223 181.1 58.7 17 181.1 -> 58.7 MRM 0-25 5 Negative StachyoseHydrate (from Stachyse Tuberifera) 8.96 665.2 383.2 665.2 -> 383.2 MRM 0-25 5 Negative Stearic acid 1.137 283.3 283.3 5 283.3 -> 283.3 MRM 0-25 5 Negative Suberic acid 5.004 173.1 111.1 13 173.1 -> 111.1 MRM 0-25 5 Negative Succinate 4.83 117 73 9 117.0 -> 73.0 MRM 0-25 5 Negative Sucrose 6.474 341.1 59 50 341.1 -> 59.0 MRM 0-25 5 Negative Tartaric acid 11 149 87 9 149.0 -> 87.0 MRM 0-25 5 Negative Thymol 11.1 149.1 87 13 149.1 -> 87.0 MRM 0-25 5 Negative Trehalose 7.014 341.1 178.9 9 341.1 -> 178.9 MRM 0-25 5 Negative UDP 6.11 403 78.9 50 403.0 -> 78.9 MRM 0-25 5 Negative Vanillic acid 2 167 152 13 167.0 -> 152.0 MRM 0-25 5 Negative Vitamin D3 2 383.3 338.8 13 383.3 -> 338.8 MRM 0-25 5 Negative X5P 5.2 229 78.9 229.0 -> 78.9 MRM 0-25 5 Negative Xylitol 4.39 151.1 59 151.1 -> 59.0 MRM 0-25 5 Negative Xylose 4.32 149 89 5 149.0 -> 89.0 MRM 0-25 5 Negative