metabolite_name 1_C13_Glu_1 2_C13_Glu_2 3_C13_Glu_3 4_C13_Glu_4 5_Glu 6_A4_C13_Glu_1 7_A4_C13_Glu_2 8_A4_C13_Glu_3 9_A4_C13_Glu_4 10_A4_Glu 11_A2_C13_Glu_1 12_A2_C13_Glu_2 13_A2_C13_Glu_3 14_A2_C13_Glu_4 15_A2_Glu 16_A4A2_C13_Glu_1 17_A4A2_C13_Glu_2 18_A4A2_C13_Glu_3 19_A4A2_C13_Glu_4 20_A4A2_Glu 21_C13_Gln_1 22_C13_Gln_2 23_C13_Gln_3 24_C13_Gln_4 25_Gln 26_A4_C13_Gln_1 27_A4_C13_Gln_2 28_A4_C13_Gln_3 29_A4_C13_Gln_4 30_A4_Gln 31_A2_C13_Gln_1 32_A2_C13_Gln_2 33_A2_C13_Gln_3 34_A2_C13_Gln_4 35_A2_Gln 36_A4A2_C13_Gln_1 37_A4A2_C13_Gln_2 38_A4A2_C13_Gln_3 39_A4A2_C13_Gln_4 40_A4A2_Gln 41_Ala_C13_Gln_1 42_Ala_C13_Gln_2 43_Ala_C13_Gln_3 44_Ala_C13_Gln_4 45_Ala_Gln 2-hydroxyglutaric (433,245) 25496.271 6435.106 17638.619 20310.551 18771.5575 7345.8335 9416.1815 7705.564 9718.0185 13597.6675 14266.842 16331.245 13238.579 18498.5455 16074.621 9674.4425 8326.4775 15151.104 9331.4335 12668.202 14964.9075 12113.0625 23858.9175 14642.3035 19033.567 3864.461 5244.2085 6279.96 4868.2925 9717.2845 8889.887 12193.8075 8806.6255 11346.6955 16504.008 6641.8395 6306.2105 6088.052 8051.8795 12786.465 7730.012 5086.6445 8963.062 7606.746 8272.2775 2-hydroxyglutaric M+1 9150.674 2187.678 6816.818 7022.577 6319.035 2575.0765 3551.9335 2981.7865 3220.8835 5309.12 4974.3365 6135.0245 4782.214 6446.444 5505.6175 3329.7395 3109.0435 4750.437 3643.816 4927.9125 5642.7475 4906.2285 8859.574 5579.108 7035.1905 1402.248 1857.431 1972.3535 2213.5375 3400.471 3233.397 5323.965 3339.285 4530.557 6448.31 2444.1955 2525.3715 2229.611 3093.2945 4836.0155 2651.1365 1981.759 2885.9995 2900.184 3118.027 2-hydroxyglutaric M+2 4854.784 1231.0485 3836.486 3831.8895 3270.9335 1526.7275 2132.0035 1474.489 1881.271 2437.297 3309.3675 3502.7265 2824.7305 4113.8445 2780.1525 2052.7735 1751.68 3036.7305 2046.4265 2077.8125 2580.309 2175.179 3791.9345 2520.691 3452.14 701.304 802.3725 1084.651 653.29 1572.775 1612.4315 2226.1995 1446.5505 2235.7115 2903.565 1045.4505 1124.107 831.141 1471.1655 2289.691 1309.464 860.8005 1427.1935 1150.487 1522.328 2-hydroxyglutaric M+3 1379.52 169.124 1046.6325 1001.919 654.5165 391.232 583.958 433.8285 427.9175 631.2765 886.638 845.9125 798.3255 840.5975 739.311 336.0295 334.791 627.0105 340.284 498.037 1032.3915 1211.4385 2134.0765 1074.258 927.857 261.5705 370.4805 437.9855 323.6515 496.9595 692.8005 1153.009 751.8265 1030.717 703.209 260.1595 245.258 278.83 463.479 443.6315 465.021 286.238 577.1105 463.7055 248.738 2-Hydroxyglutaric M+4 246.509 0 294.402 0 0 0 0 0 0 112.7265 0 298.424 247.879 369.9225 0 0 0 253.4055 0 0 428.8385 143.9245 627.6845 616.8595 87.2845 0 116.382 78.4455 33.5265 69.0615 225.6535 440.02 266.218 272.089 37.28678432 0 0 122.4465 98.042 0 160.8585 0 0 108.1185 84.382 2-hydroxyglutaric M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3192.1045 2535.5445 4525.703 2989.2275 0 1180.786 1812.209 2080.468 1946.079 0 2954.752 4543.7965 2969.957 3897.048 0 1719.8135 1953.576 2049.4815 2768.706 0 738.5725 573.2735 638.0325 611.6745 0 2P-Glycerol M+0 1454.5855 452.026 1003.8425 1429.6505 1421.1815 6731.477 6369.1255 4398.218 5399.282 6524.2345 1276.682 1860.824 1359.6365 1972.401 2265.2335 6328.7825 4843.118 8366.865 4716.273 6198.1115 890.9365 1887.677 2942.3935 2703.653 1500.114 6149.6525 6598.628 4787.5 7364.5545 4985.099 1748.373 2839.3525 2397.8525 2105.8895 2847.545 4704.784 4592.832 5904.4675 4589.8895 6845.12 15036.545 10863.9 20021.8195 12092.232 22853.3005 2P-Glycerol M+1 705.0385 319.504 403.664 751.1105 377.7505 3021.398 2904.944 2196.3115 2401.523 2750.452 444.249 863.572 756.149 955.4705 1149.798 2833.175 1923.3895 3715.2335 2121.1065 2513.9915 659.293 1156.3525 1148.0765 1102.5255 656.4845 3125.66 2702.289 2153.2315 3758.063 2538.569 811.335 1094.4855 955.8755 1082.5025 1537.639 2315.618 1855.936 2982.0925 2002.538 3312.2155 7051.5785 4709.493 9911.833 5443.0985 11128.401 2P-Glycerol M+2 251.092 75.568 282.8595 290.9215 354.3555 1483.9215 1555.457 1083.3495 1409.4295 1525.533 91.09093605 566.414 248.1095 407.7745 538.983 1543.934 1011.9145 2171.8965 992.907 1487.4795 326.3675 495.6845 778.5115 497.6535 171.663 1598.3705 1464.245 1067.9335 1845.5885 1089.743 393.6995 511.698 570.3625 497.6445 590.758 1200.5385 857.3005 1385.637 869.9265 1906.4665 4021.9795 2332.8615 4702.734 3042.7165 5637.161 2P-Glycerol M+3 285.976 0 285.2655 584.6345 0 808.74 1009.2365 674.0995 892.046 571.414 587.272 945.233 710.4835 1144.0485 167.086 1219.576 862.005 1419.938 836.1225 261.494 72.969 143.9485 0 132.2345 0 456.331 575.079 194.0755 687.663 354.311 131.881 127.3355 78.189 0 243.2195 317.265 256.311 301.6495 226.6845 504.503 883.5325 703.9815 1419.996 888.903 1455.3395 2-phosphoGlycertate (585,383) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.7145 120.5175 276.1725 0 677.4855 444.5635 448.824 696.0855 136.844 0 74.214 201.643 191.541 0 251.708 213.056 401.135 238.0565 269.7915 333.8025 89.5125 230.89 487.174 425.066 2-phosphoglycerate M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-phosphoglycerate M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-phosphoglycerate M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxy isobutyric (275,260) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxy isobutyric M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxy isobutyric M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxy isobutyric M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxy isobutyric M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-hydroxybutyrate (275,233) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-hydroxybutyrate M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-hydroxybutyrate M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-hydroxybutyrate M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-hydroxybutyrate M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3P-glycerol M+0 1273.4095 831.667 1280.817 2286.6075 1670.1865 9445.6215 9574.8375 6431.428 6763.826 6695.4635 1425.4555 1904.699 1612.1175 2166.924 3362.8 7966.466 6394.3565 9812.3025 6164.8925 7647.0255 1738.153 2993.4525 3288.9285 3473.929 1714.405 10336.718 10798.237 7907.9265 11141.165 5929.1215 2534.223 4391.103 3088.093 2978.8175 3821.8765 6667.0645 6167.224 7621.2305 5488.7405 8539.44 24489.767 14954.197 26634.5865 19835.6645 32593.9025 3P-glycerol M+1 599.4895 342.8435 586.959 985.4285 757.1765 4982.3055 4467.671 2988.7 3570.2805 3191.583 678.0875 977.3665 628.283 1167.8125 1486.0095 3522.4415 2754.9005 4482.788 3076.6725 3916.251 923.967 1188.347 1608.084 1292.1825 807.062 4780.88 4627.775 4092.6315 5092.9175 2698.512 1132.6095 1516.7805 1123.323 1213.311 1641.3125 3209.807 2641.7495 3102.342 2778.941 3942.768 10780.8485 6943.9195 12760.5955 9604.4815 15483.9915 3P-glycerol M+2 347.453 187.952 189.249 363.8105 491.788 2417.1065 2319.882 1461.5335 1641.1905 1777.8875 136.4435 427.8655 298.2955 446.648 703.125 1697.6475 1606.91 2452.38 1830.4425 2076.8945 299.961 732.7755 716.152 599.588 594.919 2775.083 2377.737 2230.1435 2825.6985 1505.49 647.8165 982.9235 718.1185 665.6435 1078.663 1669.276 1532.5875 1739.978 1311.605 2190.058 6325.5295 3212.804 6818.111 4817.17 8261.8425 3P-glycerol M+3 346.5265 217.2195 204.8855 714.2185 0 1576.1395 1702.361 1204.7895 1342.7225 447.1295 777.763 865.9685 901.081 1165.63 77.855 1592.5185 1629.072 1898.878 1339.4385 647.627 0 209.6845 152.6595 0 71.991 800.697 317.2305 488.421 553.7065 404.8465 0 198.6305 197.326 0 224.43 352.1745 417.5255 520.534 408.1345 575.0645 1745.3615 1111.5865 2190.2725 1794.444 2329.8745 3-phosphoglycerate (585,383) 0 0 0 0 1459.405 0 73.288 0 0 3445.785 0 442.9290351 0 259.6 2775.3955 0 0 0 0 4090.0175 1650.6655 4629.7945 4726.189 4156.416 2007.771 7341.6315 2416.1735 3414.3935 3987.3905 2726.0195 1299.455 2383.729 1243.563 1510.2755 1705.7315 4957.6795 5354.056 9105.8845 3372.681 2936.4925 2415.4895 3354.103 2379.6455 1848.695 2248.8355 3-phosphoglycerate M+1 0 0 0 0 495.377 0 0 0 0 1611.751 0 0 0 0 1243.5925 0 0 0 0 2030.9035 625.614 1987.449 1848.8635 2040.176 700.1975 3636.888 1248.19 1498.119 2186.562 1034.301 721.1045 1103.834 506.4625 676.473 698.259 1887.2455 2684.5055 4161.3 1640.866 1409.393 859.4465 1282.1465 1194.904 924.674 999.713 3-phosphoglycerate M+2 0 0 0 0 227.007 0 0 0 0 663.437 0 0 0 0 692.0005 0 0 0 0 968.407 455.871 940.1775 1277.6655 962.658 318.519 1701.562 625.266 793.9925 1151.69 576.152 261.217 403.196 206.8035 178.818 258.6335 1211.577 1258.87 2154.698 683.26 592.327 397.6585 754.337 479.323 444.163 588.9985 3-phosphoglycerate M+3 1251.8245 430.186 643.5925 1559.8105 71.9355 2108.8015 2468.4535 1078.521 1328.534 162.205 554.2855 1240.3715 651.6465 1461.6185 77.12742147 3640.6845 1593.139 3538.469 3580.6455 176.5425 0 160.5915 351.445 314.553 0 499.1765 144.9435 0 150.1705 137.0355 0 139.6395 68.406 0 0 355.743 341.9245 563.234 61.288 206.132 0 0 120.503 119.235 113.9775 Adenine 2TBDMS 11889.094 1806.1765 6022.902 4200.198 4578.604 5729.4955 12478.227 6722.6395 6455.613 5628.1555 4509.909 3844.2675 3809.451 5156.462 25830.469 5279.0775 4355.7935 38572.80092 4874.834 5215.0205 2969.1725 3698.918 2864.713292 2277.093 15829.428 2918.568 4701.9115 3772.5695 6301.1525 4974.997 1682.9795 2294.240098 3281.12 3486.3785 5087.3695 2029.514944 2584.1695 2645.447147 2815.498 10463.852 8476.9505 3722.5775 14961.868 6641.7855 8697.618 Adenine M+1 3154.1905 334.149 1594.2055 1103.0455 1245.5545 1424.095 3215.066 1816.7315 1692.285 1980.723 1106.612 1198.6505 1265.07 1395.854357 7079.649 1594.824 1191.0305 11753.9715 1194.5035 1463.413 626.656 991.7395 861.828 1022.173532 4383.6055 836.402 1265.6205 1271.472 1627.9825 1478.324 525.234 711.2264545 963.345 859.827 1513.11 581.002 760.3575 803.0165 613.245 2944.8915 2586.117 1093.922 3902.386 1892.0985 2563.66 Adenine M+2 1092.548 132.8815 560.822 423.512 368.3945 520.0925 1264.8215 589.8965 573.2135 675.2325 503.8465 473.2415 459.656 362.0416019 2993.079 753.425 340.7095 4231.5465 582.0375 457.9605 283.371 383.8565 363.7685 165.3068752 1495.812 314.984 438.2225 424.4 681.317 365.6695 84.00127073 245.4975 292.394 263.4763356 339.8425263 115.330618 268.4 306.4185 172.5935 912.472 800.436 311.1285 1402.2575 665.753 754.8895 Adenine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38.25066506 0 0 0 89.187 407.422 111.7376449 345.9305 175.9495 2313.822 0 44.39061739 0 356.252 0 0 0 0 79.8115 195.5627198 46.22285396 367.3961642 241.050192 81.0495 Adenine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aketoglutarate (346,258) 75129.7935 17458.788 38323.0065 57788.1285 63082.167 44787.4775 74413.9425 55361.7855 69942.672 99643.047 56779.382 69534.2495 51171.5695 66786.7905 72116.652 42617.0435 46614.709 97793.828 70250.871 90317.573 19436.67302 16909.3155 32955.09751 16845.33949 60340.076 37772.055 43130.182 48840.74637 28984.43976 90545.4205 36543.26396 51788.14891 50190.64345 59713.4595 104125.471 41907.99375 34410.72771 36534.64949 51850.85642 104344.3335 8481.8915 3789.6825 11567.942 9815.023 16406.129 aketoglutarate m+1 20006.2465 4266.943 10791.289 15223.21 16571.7615 12173.8955 20561.4145 14898.129 18089.797 27042.5185 14786.3645 18073.8485 12934.9505 18272.902 19234.891 11875.2245 12464.995 25798.1955 18531.7185 22356.985 6632.483 5287.375 10650.999 6267.8745 15555.1295 10465.131 11237.685 13668.235 8123.608 23697.7395 10913.6665 14531.24187 14498.5995 17291.1925 25324.573 11394.782 9282.4735 9145.0105 13927.12 26587.0385 2376.1045 1231.7825 3893.8325 3407.4225 4113.714 aketoglutarate m+2 19086.7705 3947.2195 10602.2845 14526.2585 6782.681 9120.6775 15858.846 11036.6265 13220.165 10876.9415 14505.7565 16733.8445 12301.429 17509.1035 8166.9845 7836.791 8266.555 17794.6465 13420.709 9925.097 4105.6665 3553.257 7391.7865 4367.635 6376.561 4870.5705 5086.7745 6164.961 4549.772 9355.6365 5478.39 7786.8935 7666.784 9022.662 10686.533 5131.004 4390.95 4725.492 6114.5115 11484.5235 1347.111 531.3835 1715.7795 1791.599 1826.369 aketoglutarate m+3 4381.266 854.934 2856.5045 3457.769 1475.1085 2055.74 3395.069 2332.2425 2998.3025 1803.8245 3705.4235 4396.2985 2982.429 3992.629 1554.248 1878.2445 1908.5105 3551.3205 2620.031 1317.478 7025.856 6492.3075 14978.3665 7163.657 1007.9185 5374.6595 6103.5635 7399.0805 5230.2395 1556.4755 7707.667 11456.778 10897.7035 12507.0165 2238.671 4506.6455 3534.65 4924.3955 6258.746 1965.9615 1584.039 766.767 2709.5075 2273.719 261.979 aketoglutarate m+4 2056.602 298.6585 1058.8235 1288.026 202.5850336 680.344 1263.9385 655.917 1033.9785 255.988 1420.1705 1619.012 1070.466 1616.1115 134.4315 700.079 525.565 1189.6975 1248.616 179.4555 3268.399 2588.254 5130.1745 3160.194 0 3438.3665 3806.606 4814.625 3209.473 304.85 3898.1195 5213.434 4748.5505 6175.021 0 3351.282 2482.2045 3352.1825 3855.7425 314.966 610.3035 284.696 1019.6425 925.8 0 aketoglutarate m+5 321.694 0 198.028 292.5585 0 33.201 210.0245 125.858943 295.677 0 109.4245 195.7445 184.0455 235.4445 0 37.72142424 34.882 118.1565 108.6612777 0 28787.2575 24812.0585 52093.2445 26423.442 0 55350.032 63631.0935 75642.347 48456.967 0 40719.9495 59036.1165 55700.334 67623.2395 0 49037.7455 43845.368 51946.974 65859.2945 90.237 5667.6675 2684.248 7987.2515 6613.4165 0 Alanine (260,232) 194386.6205 40890.1615 98969.8845 140881.3095 141746.566 106553.7675 151387.054 125321.605 179635.1125 458130.8325 546517.8305 255650.3815 246002.2945 409212.719 493134.8395 181538.7685 138411.999 287822.4525 146785.6485 427613.599 67238.7085 62401.665 87957.5255 77321.1645 197538.969 151647.227 125130.776 123320.3555 115382.004 395850.013 125092.464 182963.964 216579.8925 206469.805 370382.8115 126023.681 112189.9875 139711.561 153142.983 567200.2255 24930166.43 12143976.81 26361295.74 24410010.88 12577081.02 Alanine m+1 46069.399 9845.083 23923.691 34322.655 31365.6305 25455.4875 36897.4445 31216.9185 43059.1545 104470.9515 127394.6095 60331.9195 57749.6585 97155.0615 112184.396 42440.908 33241.8925 69188.383 34967.106 96679.519 13841.0145 14141.2785 19327.9765 17293.279 44236.0715 36319.133 29002.6455 27107.1855 26599.6835 92141.3155 28866.928 42506.4315 49469.352 47370.727 84110.522 28907.6685 26963.8035 31116.6975 33950.2205 127703.679 5825970.873 5255173.654 6173994.839 5660433.583 5506646.19 Alanine m+2 19406.602 3643.439 10177.5625 14165.551 12783.2405 11944.595 17302.45 14285.201 20406.5535 42793.475 52758.085 26697.929 25530.391 40500.698 47026.6825 19903.469 15539.763 33050.4015 16639.574 41578.59 5923.231 5883.9695 8596.5205 7130.783 18905.0445 14381.1015 11373.768 10943.2365 10918.0925 36631.9905 12411.7385 17688.4195 21541.858 19393.272 35475.086 11750.2105 10589.0625 12843.6765 14365.746 50479.356 2406092.92 2168377.833 2531424.082 2351979.26 1245294.288 Alanine m+3 111496.763 21533.0575 74501.348 82408.2255 3404 172731.688 225521.635 183852.1935 235944.0475 7397.5065 198465.344 170058.799 158599.5675 234337.555 6610.601 229302.5905 177393.9185 381929.521 199456.9745 5872.2985 1175.345 1059.9955 1503.798 1740.691 2912.4765 3390.4415 2938.818 2993.0515 2816.9385 5809.7995 2659.5875 3906.8485 4728.565 4320.318 5487.275 2704.226 2296.148 3405.2045 3155.422 7349.035 211960.3967 337322.0715 369134.233 349171.2205 185036.0042 Aminoadipic 3TBDMS ? 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aminoadipic M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aminoadipic M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aminoadipic M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aminoadipic M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aminoadipic M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 aminoadipic M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asparagine (417,302) 134255.2555 41986.68 68226.6265 98162.46201 92790.123 51936.9515 66099.4035 46665.321 44105.098 74860.971 94654.31338 105594.5052 88349.0065 142538.586 203626.9725 134357.4785 78776.056 174674.5895 76752.168 90559.628 94310.001 138097.5506 128710.4656 167625.5048 98178.72764 42623.817 33250.549 40480.6965 55328.9405 50155.224 90914.68984 154480.793 100928.1801 128707.8271 164524.8445 66647.9375 90150.5825 101799.5015 64692.676 87991.6145 6012.394794 7068.4565 7893.4875 6932.022 6686.4955 Asparagine M+1 48585.0045 15108.925 24320.5265 35618.789 32004.965 18477.3815 22966.8455 17254.699 15659.479 26237.9485 34421.064 40148.76403 32628.4515 51091.2355 73089.864 49437.55 25916.539 62404.145 28111.201 32008.979 33368.5805 49620.13568 46554.09184 62070.28583 35552.6155 15440.144 12230.774 15609.049 20572.0635 17431.1305 34087.68561 53552.14211 34401.02864 45585.34362 58157.97738 23495.0285 30859.643 36504.2625 23356.5165 31677.6845 2159.339 2409.761 2365.495624 2320.769154 2655.3725 Asparagine M+2 22497.915 7184.6925 11308.3585 15891.5365 15075.1905 9165.8595 10569.64 8256.1665 7824.7205 13660.7835 15430.484 17962.21983 14527.3725 24268.982 34750.8285 22413.269 13131.6885 30436.3125 13531.9075 15354.6735 16399.738 25111.197 22898.4642 29421.35001 15407.023 7128.473 5451.855 7236.0255 9609.3455 8361.253 16470.5615 25288.42325 17775.4494 22044.35847 27705.3495 10997.412 14997.449 16729.741 10877.9365 14837.8385 1231.425 1327.4175 1309.146 1328.1275 927.699 Asparagine M+3 5057.904 1749.9005 2393.831512 4031.7995 3388.3775 2131.8745 2788.204 1991.7385 1817.6255 3125.1715 3851.321 4635.6545 3658.6835 5558.9755 8122.6935 5427.6335 3257.2295 6784.44 3413.263 3440.215 3637.825 6214.809064 5834.877 6739.171 3748.686 2059.185 1281.442 1768.2775 2250.96 1932.433 4232.897 6630.270147 3230.407483 5113.09749 6614.7795 2209.5225 3446.877 3925.402 2876.222 3580.329 1077.937 346.2285 822.095 337.4295 128.3375 Asparagine M+4 1172.168 277.203 400.458 862.691 699.471 414.574 420.908 360.839 252.2335 567.8575 821.573 987.848 715.0355 1508.6215 1719.0065 1305.477 700.63 1836.514 694.7535 979.981 2061.599 3569.032 2790.2335 4594.9035 859.9485 457.3225 378.4885 744.643 896.2825 342.3375 1491.3165 2240.5265 1434.0705 1538.141 1418.2915 1036.3315 1584.887 1449.041 1087.659 997.554 163.51 103.2545 259.2275 0 0 Asparagine M+5 152.568 0 0 106.521 0 0 0 0 0 0 307.536 0 0 144.0145 175.2345 176.7465 139.7 231.544 0 162.8145 499.8985 887.168 939.447052 1018.43 37.4862367 85.34 34.8285 0 72.63782462 0 153.0385 337.4526171 335.724 441.2595 103.5707442 100.254 190.5595 385.899 115.9285 0 0 0 96.4395 162.8875 0 Asparagine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.8255 0 293.702 239.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asparagine M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Aspartic (418,390) 1745224.071 245205.8485 773546.037 1183015.26 944589.5905 2728946.17 3233066.296 2517305.019 2292334.972 3125512.092 756015.4975 729536.3185 750072.257 1145395.942 1528535.341 3431189.681 2608793.901 4389028.483 2596652.29 3239088.498 388428.1535 481116.0965 580142.0295 598343.7185 1149162.012 925771.7765 822021.134 1020834.847 1187464.003 2635938.175 339861.4945 600832.804 405957.8085 503902.322 1084942.803 962159.4575 1240235.134 1150170.166 1025368.53 3591319.761 1650265.249 1118875.576 2079348.691 1488463.268 1878332.581 Aspartic M+1 624310.4335 87531.801 276988.4855 426380.053 330016.153 984559.853 1167528.18 907497.3125 826006.51 1106979.348 271011.415 261778.0045 268360.4265 413902.5555 543584.8615 1219173.865 945749.4065 1558979.492 931170.1765 1164170.68 144759.9735 186645.0345 221712.5285 228025.954 422537.2425 335381.817 301668.173 364501.3475 428293.743 953212.9325 123990.983 220305.6965 148644.7525 186033.3615 382734.4635 346380.3815 451285.9775 409005.5445 371589.607 1309678.485 601545.207 407470.9015 755624.795 553066.909 680394.441 Aspartic M+2 340547.3345 49064.959 154832.0075 234739.3785 152413.464 488934.014 581370.0925 446462.724 404589.3845 525287.4185 153936.7355 141565.591 142387.3025 221742.9235 253366.1855 591546.33 458150.7125 764458.7535 461648.93 545477.4445 95584.1845 126664.3965 154206.486 172088.96 196515.4075 172756.9845 152184.8465 187689.2465 223319.288 445703.153 79136.952 144996.912 94437.514 112524.336 177695.1215 177496.489 229312.211 215997.2485 190417.9445 608879.165 297683.674 211365.2105 375246.4635 277267.579 314718.3455 Aspartic M+3 96193.41128 13502.1205 43411.0085 64338.819 41224.8235 128866.345 157666.7045 121561.5855 108926.84 127538.643 41912.2205 39794.396 40723.5395 58807.6865 59985.53 162612.3325 126535.331 205822.0345 124484.6015 130834.51 44084.3855 61310.5535 78405.876 84030.9325 46846.8085 64501.848 55702.4805 72717.799 90813.843 107053.809 34490.419 68988.936 40854.296 49254.968 43838.806 68596.879 89845.239 90362.7145 75049.005 144680.0635 82651.96 60227.167 104273.5065 78828.586 73980.2445 Aspartic M+4 28428.7435 3754.6355 13714.69 18568.86 9605.7295 34622.49 41588.0445 31903.9605 28056.485 30012.322 11655.322 12501.6545 11617.897 16947.3575 14930.15 41882.3885 31729.748 55193.3895 32745.6625 31296.7615 135150.8855 178783.924 235396.874 258263.1765 11488.697 173606.682 156503.9325 209652.7365 277624.0525 26613.0455 128394.159 245565.197 147272.2555 173224.8635 10426.75 177644.4415 235138.0909 264943.4935 203933.0845 35979.092 98914.32 73198.98 128170.6795 93536.8145 18165.779 Aspartic M+5 6207.421 596.124 2956.122 4496.373 1614.339 7773.8615 9517.228 6917.359 6321.791 5403.607 2775.571 2512.2105 2426.475 3478.7565 2865.675 9942.01 7324.1115 11914.8185 7745.123 5431.4655 41610.057 56272.355 73772.7305 78916.505 2083.015 52616.2575 48119.4895 65249.7255 87497.527 4603.5895 40511.912 74901.215 46060.529 53960.704 1678.163 53133.1705 73026.687 84935.028 63396.0805 5985.9155 30443.1275 21902.9895 37682.3295 28688.205 2990.9275 b-alanine M+0 576227.647 102311.2935 332588.327 432246.264 315418.903 138635.416 196046.779 161832.9475 185603.2965 219891.2205 214412.316 231936.78 203493.9445 284967.1045 276704.659 237366.9335 208631.5985 388434.882 213451.711 336495.7335 353878.6145 321833.8155 620026.348 410227.2855 390235.7075 98221.454 147241.442 132335.4965 114721.971 176079.6245 174116.928 235922.5985 170898.117 244207.846 258613.5925 195996.401 171972.5665 193134.844 264316.3455 286396.07 220025.3675 135287.969 209651.0535 177461.267 215852.671 b-alanine M+1 130790.4255 23518.182 74850.529 98864.0005 72419.196 32037.8185 43646.1365 36280.279 42716.432 51214.7285 48263.569 52609.28 46810.0915 65810.3125 63767.6035 53770.0065 47448.135 87619.015 48818.276 77342.296 80235.66 71765.5665 138180.2915 93178.574 85870.6045 21407.0995 33277.502 31087.5065 27242.08 39843.997 39180.846 50448.892 39330.682 53138.1555 59528.82 45011.614 38781.1345 43395.5645 59875.7755 66509.8295 48243.6225 29817.5415 46446.5075 40357.9535 48694.495 b-alanine M+2 53556.35 9859.4325 30013.208 39209.2165 29940.72 13091.5365 18832.6895 14973.6285 17047.3805 20678.0815 19865.3775 20856.199 19443.2965 26410.82 25667.9435 23038.363 19456.8375 36159.3615 20527.776 30821.627 32970.532 29907.6805 57771.6125 36623.2965 35649.089 8976.719 14073.611 12436.9565 11049.512 16057.4945 15210.4745 21505.0485 15826.466 22029.742 23434.8435 17887.019 15113.8005 17504.2935 23368.9145 26916.1395 20140.0595 12464.1315 18892.9565 17353.2405 20158.463 b-alanine M+3 8096.521 1745.397 4569.0465 6121.248 4874.035 1936.393 2730.836 2578.522 2151.447743 3737.053 3135.058 3400.1945 2885.473 4742.9985 4066.288363 3590.2915 3388.976 5748.701 3041.510224 4613.714 5370.75 4475.8715 9281.581 5585.166 6399.693 1637.361 2195.5275 2093.6785 2018.2745 2271.9975 2400.5005 3322.791 2357.4185 3513.616 4437.483 3076.166 2548.513 2647.691 3645.815 4252.399 3251.0665 1924.895 3490.7605 2255.909 3305.379 b-alanine M+4 1688.6085 215.9425 835.3105 1198.221 776.9405 343.936 444.5935 344.8945 425.562 724.117 550.708 653.088 500.847 853.185 680.2655 600.5975 588.844 1147 574.3915 818.682 998.1275 700.127 1352.5395 1056.841 933.345 235.599 365.448 318.159 233.473 430.8775 418.814 717.299 586.538 534.45 704.2165 443.3525 513.693 464.378 700.1495 736.9685 550.897 291.9205 675.718 431.912 653.3585 Cis-aconitic (459,327) 975.6975 285.636 821.84 822.455 2326.991 1134.2235 1382.323 1290.372 1377.5955 3981.0475 1306.6785 1731.841 1456.5415 1762.1985 5024.828 1017.542 912.505 1572.258 1027.1635 3011.413 1207.3445 1167.9395 2086.283 1322.741 2592.27 1752.629 2075.111 2674.1615 2502.2495 3131.8445 3335.683 4318.237 3012.1485 4777.0905 6435.245 2039.4075 2154.476 1889.7945 2941.677 3548.772 1537.756 915.762 1297.945 1173.737 1884.7355 Cis-aconitic M +1 587.077 0 240.025 385.6305 621.42 471.4995 775.4365 480.39 807.9745 1375.948 394.3995 604.431 527.527 779.864 1942.828 186.0575 205.8365 654.9605 347.1900019 995.309 461.484 455.3575 815.9105 609.9785 1109.597 455.3755 900.302 1044.79 955.746 1154.4565 1349.2685 1889.925 1211.417 1782.79 2558.3895 963.971 923.5325 618.0755 1144.78 1441.7865 759.403 464.8665 2501.996 369.3935 724.8885 Cis-aconitic M+2 1650.4365 490.8655 986.577 1342.4315 613.322 2102.5655 2675.2595 1772.345 1878.8725 639.7105 2996.859 3697.606 2951.263 4072.775 844.418 1417.7265 1260.2795 2241.864 1345.0325 387.8575 474.798 341.3605 715.1975 638.795 319.439 518.6765 482.389 677.9465 648.424 748.4995 954.2045 1469.748 935.4565 1648.877 1175.6395 456.8525 285.0585 267.639 758.7505 876.6805 212.6235 200.018 1066.164 83.0705 359.9165 Cis-aconitic M+3 652.635 0 488.125 520.544 0 447.146 824.24 623.657 723.8965 0 986.1845 1157.6025 824.207 1137.1905 159.8205 454.7005 515.2685 747.1795 292.4545 86.6335 467.7895 229.9445 243.2285 307.519 147.4515 168.8085 271.414 424.996 465.471 89.838 796.966 905.7215 548.9245 941.4985 337.7265 207.472 198.023 54.3585 401.884 71.2845 151.7605 122.466 551.669 104.577 0 Cis-aconitic M+4 151.0975 0 221.4325 296.1425 0 305.217 484.6085 516.0875 328.725 40.58528344 738.597 847.233 647.389 1018.708 48.79871574 281.468 93.815 385.961 85.22527737 0 706.169 694.3185 1639.396 931.7935 0 781.639 1078.5135 1438.6545 1801.8445 0 1955.668 2597.1455 1809.521 2449.1685 0 830.703 647.2165 902.525 1257.458 0 396.2755 0 378.485 399.9115 0 Cis-Aconitic M+5 42.20869478 0 0 0 0 0 189.838 108.815 172.2485 0 80.3985 114.6905 130.584 298.9465 0 81.7005 0 93.146 32.6631232 0 0 0 264.7315 0 0 246.871 0 459.3175 359.6045 0 344.575 603.2315 366.6765 613.5665 0 219.513 89.838 87.234 263.4105 0 0 0 0 0 0 Cis-aconitic M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.2565 217.488 837.8195 511.3865 0 585.217 630.9275 999.129 881.4085 0 789.4415 1129.89 929.702 1286.447 0 439.6085 471.0695 491.6165 758.211 0 0 0 0 87.885 0 Citric (459,431) 55639.3025 12190.105 30187.2095 41724.6225 138387.003 54986.487 79085.263 54830.2095 61624.032 184226.534 120465.228 120877.137 118568.6945 195795.2425 495825.859 54122.2615 43682.5975 76426.419 48556.8895 143098.8928 91067.985 77200.38395 145281.8925 95840.9275 183803.358 136393.4825 158575.256 211274.1965 169572.394 271583.3515 393450.375 706120.212 426722.043 751082.0922 774304.7527 168059.159 161626.068 151213.3065 216185.7995 247983.96 48942.7115 33438.484 54927.584 44317.866 82554.051 Citric m+1 (460,432) 22883.335 4995.0545 12300.9495 17613.6625 51738.618 21556.906 31133.7065 24305.655 23355.0635 70588.8255 49201.3165 48853.5675 49190.228 77585.217 182682.4765 21242.938 16797.4855 29812.755 18430.9655 53691.0975 39202.5115 36301.7685 62330.591 44545.5645 70033.70346 56071.5225 61018.404 81524.643 67090.036 104136.9815 157399.001 282646.234 171924.454 301973.597 287125.2065 63299.5855 62290.2455 61443.0675 84877.334 92012.385 22180.4925 15866.4385 24336.097 19370.612 30934.7055 Citric m+2 (461,433) 122186.737 26813.8135 62673.0005 87619.221 27119.713 112568.734 165313.8504 116957.0925 125696.7245 34974.0195 331694.8664 335226.122 319572.063 487148.3601 92415.151 104253.821 84737.992 152503.1115 95582.395 25983.1675 38848.107 36322.9285 68917.336 46732.6135 33691.546 39770.3675 43407.8845 56986.1815 47737.7245 50395.5645 128287.1605 235322.601 139612.448 241174.371 138565.9435 41195.9275 38909.151 41816.932 54844.837 44776.5925 17690.272 11655.387 17777.65 15361.222 15574.0635 Citric m+3 (462,434) 44366.8175 9525.288 23310.537 31914.847 6641.4965 40720.949 58799.0535 40853.282 44265.9125 8705.3295 119249.6765 118288.1785 115133.4865 174273.2985 22840.5485 36231.733 29245.6655 52660.783 33045.2345 6957.5905 26239.9035 25250.882 46571.3205 32146.326 8516.4865 24024.145 27977.5395 35978.3115 35722.197 12927.032 74989.4175 139018.288 80160.7515 141595.3835 34821.4625 26014.0765 23817.091 27263.954 35168.779 11434.588 9530.771 6597.614 9263.5065 8276.573 3765.1405 Citric m+4 (463,435) 30948.393 6131.1885 17217.2325 22496.334 2175.3275 26817.5415 37851.4245 25775.933 27481.0925 2348.574 86336.0245 82564.6465 76819.126 117313.4515 6278.562 22034.2725 17772.218 33435.446 20501.1185 1862.102 75942.3265 68078.5975 127422.6175 88006.255 2085.515 87134.727 97963.1025 135902.836 124412.7005 3765.6 245161.513 460724.691 265829.108 455534.841 8988.7725 78028.7485 74439.892 89511.433 109869.8085 3117.931 20175.592 13289.972 21544.1665 19273.029 918.501 Citric m+5 (464,436) 9132.3755 1816.9905 5358.848 7011.687 337.49 9290.6165 14532.3765 10202.2565 10929.538 287.5475 25640.8055 25112.7305 22874.745 36258.826 1378.582 7676.029 6510.737 12358.542 8700.2925 229.6115 37437.127 33108.1 65440.754 43192.683 461.1855 46965.8245 52966.45012 74658.868 67240.9225 674.0205 113720.79 212049.3535 124329.1775 211422.5505 1997.9175 47254.9925 46738.027 49868.6105 66713.43 590.8255 9000.7195 6302.6165 10235.1175 8843.5855 115.6035 Citric m+6 (465, 437) 3337.7475 422.0775 1879.814 2307.3695 0 3103.496 4726.849 3649.168 3878.5005 34.13211585 10046.549 9070.0435 8415.2725 11937.1795 238.0415 3296.7555 2158.5485 4425.7345 2890.738 0 18227.6895 15864.8375 29961.202 22691.937 0 20849.5225 23867.2375 34338.4455 30685.1335 210.425 54508.1225 100592.2745 57728.359 99471.899 338.024 20092.8405 18820.616 23080.59 29119.7585 244.9385 4391.8275 2801.839 4655.9445 4009.7995 0 Creatinine (284,341) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cysteine (406,378) 39672.41 7799.677 38614.929 16242.4655 23439.2395 9687.79 15537.7225 10908.5865 11594.3975 174147.487 20331.292 45178.5095 8814.767 44118.62 43702.9055 10160.6725 33084.9505 66498.1815 30158.0335 32640.0185 29570.847 8063.596 48628.626 9243.4705 52069.1445 10461.298 26371.9425 44164.0245 12548.059 98374.5965 31487.6 38149.4485 14683.0525 28646.6745 70850.206 54649.318 30826.264 15941.949 67319.5465 113042.029 43881.2475 23401.55 40242.8505 46868.512 34371.714 Cysteine M+1 14084.481 2970.324 13801.3255 6005.6605 8042.5705 3687.828 5956.1255 3858.699 3836.23 61369.2305 8047.8575 16638.7475 2894.081 15715.7785 14656.0885 3894.988 12192.112 23796.976 9890.1385 11187.4995 11143.1975 3013.923 17651.6229 3840.7695 18428.592 4180.6405 9685.013 15684.627 4599.1125 34708.91 11681.433 14460.886 5615.855 11447.8025 25273.4955 19192.71904 11442.374 5835.068 24094.8965 40737.04602 15242.6475 8362.2825 14591.427 16769.1855 11778.642 Cysteine M+2 8525.1015 1350.699 7515.4945 3318.5685 4624.0285 2323.718 3599.5285 2262.768 2192.8405 36674.0295 4275.1925 8570.813 1868.6355 9036.4085 9374.891 2384.9565 6876.7095 13836.227 5919.251 6400.5 6564.4105 1778.3445 11256.8625 1960.3245 10885.49 2128.8185 5403.209 8761.15 2870.6195 19755.719 6581.5635 7557.6485 2979.3315 5951.82 13439.088 11068.643 5981.9135 3453.0385 13954.6445 22405.087 8693.559 4287.975 8142.8115 9494.176 6762.4515 Cysteine M+3 2071.991 412.373 2177.956 841.352 1127.0885 533.7285 959.7185 480.0325 671.0085 8976.748 951.2025 2431.749 439.4015 2749.429 2198.925 430.612 1425.5785 3476.0925 1540.111 1712.23 2022.9645 105.95 2719.1825 564.5405 2745.527 709.7775 1135.1715 2350.3755 584.236 5780.8095 1911.6225 1790.545 758.635 1437.642 3658.7885 2851.8465 2083.614 910.587 3630.958 5718.7355 2021.73 1405.0425 2213.9535 2654.389 1660.103 Cysteine M+4 502.1765 45.2445 673.7815 237.403 255.991 77.858 115.6445 0 94.4575 2357.8125 218.257 724.816 0 664.392 736.371 106.492 396.282 1246.4665 529.879 546.773 393.4395 36.1305 655.79 130.34 758.159 54.51457008 426.7115 719.314 94.0695 1557.473 332.981588 503.6435 183.782 380.5075 1092.153 867.4605 425.3415 170.423 883.0975 1892.4725 514.1845 402.5735 920.735 665.376 567.075 Cytosine M+0 1TBDMS 1442.2935 156.0725 1491.5375 965.322 991.738 859.3315 1193.8085 297.313 1771.7945 669.682 360.8 1197.326 789.4505 261.0734172 971.4245 1413.0795 365.986 1211.9495 363.3395 931.542 784.3535 667.6195 1726.136 1060.556 894.5245 833.0075 1005.3695 1174.2495 1120.699 1529.5775 1334.5835 1960.3885 1490.9215 2078.3805 2036.178 1340.1955 1323.745 1304.8875 1471.1305 2449.756 421.1540883 292.0451869 364.5148352 291.713 226.9415 Cytosine M+1 1TBDMS 3231.955 968.5805 7537.1995 6534.7035 5626.0845 4098.2915 5637.479 1006.799 9272.2705 419.0318158 1086.4055 5923.606133 4519.141 1458.2735 1379.028 7167.0965 1798.3715 5473.337 1101.0315 4212.369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine M+2 1TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine M+3 1TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine M+4 1TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine M+0 2TBDMS 6082.958 2258.426 3755.7035 3430.2305 3044.854 3314.2085 5118.309387 3066.0925 3424.3975 2302.746 2965.919 3302.7535 2986.3345 3862.64319 12878.2475 4027.1058 2836.099 16572.9315 2929.334 3603.9145 4242.995 4965.6355 5341.857 4240.2575 10744.2715 3053.8885 2865.3605 2405.033 4516.335 3659.5125 2668.31 5134.8975 3920.7855 4479.89 6098.2565 2620.8135 3504.8435 3013.671 2666.719 7032.7785 4563.7805 3714.149 6603.344 4117.6315 4127.123 Cytosine M+1 2TBDMS 3930.9025 648.4035 2134.452286 2279.984244 2230.9685 2290.862 2559.897143 1995.9045 2074.333571 4204.8285 1898.976 2410.875932 2066.721 5792.076 6812.5595 31008.69552 14761.722 111144.8483 13108.18736 5452.220365 2354.2235 3195.3525 2727.153154 3908.0625 4450.2095 1649.172 1406.4215 1571.8465 2544.4815 2431.6865 1553.5815 2991.491 1296.3855 2126.919 2969.5315 10294.5045 17551.97 7054.032 3576.974 6658.767 2879.8745 3460.879 2966.7105 1455.6435 2032.8975 Cytosine M+2 2TBDMS 5637.5525 152.459 3432.3475 4221.0865 2288.778 3137.3045 5237.1685 3750.9515 3022.91169 4959.541714 4993.2625 5357.7015 4545.906 7908.9945 5444.5385 9663.941 6308.383 28608.51989 6297.0285 4923.278 1602.238 1142.1165 1582.413 1767.261 3359.0715 661.0975 1186.4165 497.2884 1166.142 3424.7385 918.8365 1825.8985 1021.018 1647.8245 3136.3415 2780.45 4129.02025 2261.204 1223.297625 4751.501 1167.981 1248.454 1701.9245 1329.159 1647.1375 Cytosine M+3 2TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681.9905 0 0 765.1590315 0 1474.954124 1588.864836 1114.2435 888.9319811 1675.648258 604.1565 451.3825 681.513 394.6675 1470.463757 Cytosine M+4 2TBDMS 3838.916 623.6395 1922.99 3039.4075 1726.6435 2162.844 3105.789 2076.732 2548.808 3142.960952 3388.935 4271.7495 3013.3165 5175.047 2987.216 2965.3825 2210.286 6299.8637 2259.6615 2213.281417 467.035 561.2925 646.0095 755.3165 1921.5955 461.5146819 559.0390402 596.003 452.662 1635.795 621.001 727.9947708 532.138 648.886 2077.239 486.216 642.5695 506.0705 725.0045 2097.3995 757.0574236 384.239 566.493 573.8445 1153.196 DHAP 1/2 (484,452,383) 3559.788 329.1525 2436.68 2197.0755 39933.386 411.462 4111.0405 986.6135 1140.1245 122102.27 1224.926 5260.7085 653.3335 2488.4515 81598.382 157.9865 1299.549 7103.7985 1459.7145 36838.7915 40795.109 27504.1815 79695.3895 28801.2215 58610.5255 23486.8495 48651.947 68624.69 51105.504 109765.538 50028.2575 78292.451 21475.197 56608.236 87805.086 59760.186 34040.53 27807.992 91013.0505 101247.609 51725.5975 25517.793 46084.9115 39048.26 65019.1985 DHAP 1/2 M+1 1550.1365 56.28118549 857.0105 547.0635 14048.0955 125.4585 1634.223 295.8105 227.5815 43051.438 268.077 2189.9025 269.9595 654.2215 29834.1725 0 402.801 3197.55 495.3745 13020.1895 14230.8535 10360.5095 29506.2805 11231.9895 21594.1555 8577.1925 17583.8075 24729.724 18885.884 39101.01 17623.6585 28592.1785 7998.959 19868.1095 31229.5025 21612.9665 12537.5985 9433.235 33382.3345 36387.3615 18306.7585 9229.578 16026.0315 13986.5015 22111.6635 DHAP 1/2 M+2 1366.318 94.7715 789.7735 663.105 6158.239 212.678 1872.8255 274.56 211.014 19839.9555 281.64 1563.7995 180.103 953.496 13855.6135 66.88454711 488.769 2583.295 356.583 6433.0065 6587.8285 4883.1615 13947.8325 5120.865 10355.2365 4263.8035 8011.1585 11290.558 8672.1675 17624.7565 8061.443 13614.318 3481.9565 10282.171 14961.2385 10103.309 5051.3625 4482.967 15075.9305 18045.5995 8700.415 4563.032 7232.515 6245.243 10502.5835 DHAP 1/2 M+3 57032.74 6610.011 50535.826 26524.811 2274.516 12810.103 85995.0435 18508.2195 16610.8635 4915.688 31707.543 41042.748 15405.882 57159.596 3304.3515 4994.162 27040.9045 114315.6415 25771.7795 1725.316 1664.0995 1194.543 3267.533 1261.235 2153.5475 744.019 1875.591 3099.1915 1920.504 4513.149 2515.4225 3304.1665 784.7235 2233.5235 3458.2955 2429.9095 1069.541 1130.7615 3885.2915 4756.8915 1961.4825 1094.6145 1737.081 1379.369 2303.6155 DHAP 2/2 (484,452,383) 2539.204 344.8825 1350.87 1177.926 25032.8995 392.6915 2620.9485 721.8015 568.3345 84194.29 515.9605 3572.3915 443.633 1718.062 57631.782 70.308 667.6835 4652.5315 595.9165 27386.8295 26122.414 19078.618 53800.769 22447.432 38899.0525 17323.305 34847.3555 48591.5385 36338.8075 81839.7825 34323.586 59747.855 15348.431 37834.52 64299.4705 44133.529 22899.348 18843.1175 67059.258 72081.9495 35185.19 17150.4605 32567.8655 27177.856 46305.166 DHAP 2/2 M+1 944.8225 0 614.409 438.6395 9300.1015 83.6535 1288.0495 140.7125 171.2895 29921.114 187.2705 1202.091 66.7275 519.791 20033.271 0 424.066 1919.699 231.5345 9250.0165 9235.84 6940.38 19217.7765 7445.901 13789.952 5958.41 13348.0325 17748.803 12191.9955 28667.7975 12810.4475 20204.318 5228.9895 13483.004 23952.1455 15554.134 7851.333 6312.745 24493.991 26639.5065 13195.91 5810.177 11943.3515 10240.662 15523.4495 DHAP 2/2 M+2 761.377 0 518.449 686.449 4029.078 181.75 1338.6545 182.1595 0 14015.3635 272.9505 837.61 0 552.4415 10036.556 0 407.048 1498.4245 358.5755 4061.769 4214.7285 3439.138 9278.7035 3554.133 6931.6905 3059.0075 6725.1465 8739.257 6093.7 14375.19 5657.893 9757.802 2369.676 6859.217 11294.2275 7316.4595 3636.774 2963.8265 11178.58 12732.683 6749.682 3034.7855 5265.016 4741.687 7899.836 DHAP 2/2 M+3 37042.9905 4220.3635 33684.3225 19276.18 1747.8985 9207.439 59218.1835 12758.295 11731.025 3579.147 22461.0275 26300.575 10399.382 37715.514 2641.932 2947.01 20422.4125 75702.978 18165.6225 1179.694 1048.2605 839.373 2482.9595 844.6145 1729.66 608.6585 1352.7875 2200.2185 1658.399 3349.2825 1336.846 2459.7315 774.3855 1384.844 2625.1835 1910.734 1002.604 636.824 2783.993 2826.673 1522.674 808.582 1297.973 1412.448 1959.5065 Ethanolamine (232,144) 1590.6265 949.277 2084.0045 1469.898 866.8385 2783.9755 2890.256 2181.282 2630.8415 2361.862 799.1885 1142.162 606.0405 1422.738 1122.1705 3498.6935 1730.6755 4414.6165 2220.3165 1820.995 1342.4265 2368.1165 2919.9715 2196.3275 2686.1885 2937.8345 2895.473 1983.636 3185.4665 2095.7105 944.852 1175.932 625.255 914.18 1252.5635 2101.3675 1608.0635 2863.681 2578.534 2393.056 6429.8135 4830.64 6746.8065 4437.0975 6742.5375 EThanolamine M+1 45.966 68.7335 157.2765 33.30451631 39.20423883 208.818 33.578 229.655 323.096 142.387 0 35.6496263 0 126.6195 192.2315 370.3475 124.433 441.9148744 160.858 94.8005 297.0315 494.3185 628.938 644.264 720.3065 643.8615 833.124 395.673 649.276 357.628 165.0915 353.402 101.3245 177.5285 372.9535 701.2295 650.9765 656.224 447.4355 487.643 1428.263 949.9105 1348.379 877.981 1459.323 Ethanolamine M+2 460.548 136.1105 387.853 308.766 259.352 511.2 627.706 372.581 524.289 529.141 125.9685 315.856 226.4560524 137.499 244.5095 775.9565 329.0325 914.301 645.9095 398.706 0 72.57591196 133.1295 257.884 184.321 205.1445 117.31 161.2180808 297.0595 222.763 0 62.918 0 0 40.75 128.316 211.7705 295.4635 141.5925 297.3445 516.659 348.875 501.932 456.2295 621.7375 Fumaric (287,329) 187032.8035 36048.4315 125343.709 138095.4015 125629.407 98678.754 139829.996 111177.4645 122661.9865 199785.2055 178616.1104 190386.382 156360.4857 208858.4645 259842.61 119794.738 100516.807 194456.582 100390.7295 174307.8549 55172.341 54041.392 93370.5005 68409.103 121775.8246 59436.722 88342.43 86938.325 76947.8005 123399.191 88832.4195 127434.3688 82393.1375 132764.5366 165690.253 78064.814 78516.588 76002.68 109499.4695 130796.4425 34080.5275 21252.849 32287.2525 25567.298 35544.8825 Fumaric M+1 45963.977 8486.205 29806.0095 34012.9895 31655.2395 23942.8575 33371.5225 26787.022 29625.866 47550.637 43241.1615 46577.2705 38146.347 50096.2255 61159.0175 28127.659 24236.8445 45460.0385 23944.376 41267.974 16395.6725 15089.785 27412.731 20146.63 29857.8975 15585.648 21713.92 23031.9505 18967.528 32459.772 25439.9995 32685.924 21287.53 35188.495 41044.845 19731.1695 19569.2935 18551.693 26766.668 30984.5075 8940.923 4787.746 7478.69 6551.0515 8058.5585 Fumaric M+2 32262.518 5520.255 23696.715 22628.6915 13916.8005 13051.615 17944.5095 15488.0435 16084.331 20211.34 31054.4665 33577.72 25948.47 34231.873 26342.8325 14461.972 12255.884 24940.001 13049.9735 17635.767 16679.475 16575.693 31082.5195 22245.5225 12254.521 9294.81 13379.6575 13602.763 12479.163 12509.73 18991.0685 27154.429 16948.9615 28143.0805 17188.1995 10685.955 11064.696 11901.75 16862.5405 13862.5095 4521.644 3081.7295 4995.04 3931.2285 3619.6385 Fumaric M+3 7213.3095 1670.804 5502.362 5769.9705 2271.183 3501.791 5234.715 4326.4575 4987.8245 3318.394 7578.975 7350.227 5852.9205 7369.1665 4122.5655 4526.528 3763.003 6802.891 4027.5625 2976.571 9486.7765 8106.387 16519.675 12296.7965 2381.34 5748.559 8026.6975 9836.814 9088.188 1823.6705 9942.9815 13938.2475 8709.5505 14380.495 2891.267 7687.154 6781.0635 7845.1185 10471.609 2471.836 1257.9315 669.762 813.472 609.1645 416.1235 Fumaric M+4 2746.686 0 1393.3405 1370.7725 352.6635 663.899 1159.7285 637.267 1092.788 284.753 2266.315 2304.3825 1856.3715 3096.012 927.5655 884.078 778.6435 2277.102 450.1915 388.7295 42362.6195 40590.764 74464.4145 54761.0265 0 30650.1855 46928.1175 49330.5515 46219.631 524.0525 55443.305 79144.18 45228.23 76478.4915 499.1225 32021.864 32203.5675 35935.715 49305.8505 286.821 3966.9145 2226.01 3341.9715 2634.776 54.11056777 GABA M+0 151109.463 34922.9955 102131.49 117315.2055 88018.882 40750.8675 57859.7995 44758.4545 55042.127 62076.6335 82692.0845 92593.215 75229.603 109266.237 103459.89 49841.981 42100.7975 80974.8935 46449.5305 60802.123 88839.7985 84438.54 154437.932 112022.7785 106866.801 29099.541 38222.2445 38759.886 34431.158 44405.246 65420.0455 94382.1455 60529.965 88329.253 87343.3115 40610.511 36359.3335 38806.494 52048.1695 56819.875 85641.2795 56254.81 88245.468 74626.977 78556.77 GABA M+1 35883.458 7949.149 24438.204 27537.07 20511.1635 10311.9085 13308.204 10735.3905 13419.4695 14869.0805 19223.325 21729.1385 17965.709 25942.642 25223.3935 11934.597 10074.588 18967.938 10910.127 14097.3475 20077.7765 19704.456 35559.339 25571.3745 24593.2475 6661.182 10036.905 9005.1655 8208.4005 10113.51 15833.8215 21658.908 13910.553 20474.9555 20319.762 9829.307 8671.781 9163.6845 11833.981 13551.5455 20820.5775 13102.8305 21073.9045 17329.184 19628.2595 GABA M+2 14401.4885 3484.0805 9588.466 11136.142 8445.6215 4003.953 5706.292 4386.799 4839.422 6170.199 7748.427 8668.5155 7076.8095 10244.9545 9288.5605 5622.0065 4121.9345 7960.382 4869.181 5669.0165 8105.01 7508.559 13643.5775 10173.191 10885.5135 2776.899 3665.134 3661.9015 3220.1185 4509.427 6158.5835 9838.2775 6126.4885 8586.8575 8779.8485 4285.683 3689.3215 3548.172 4959.94 5006.4525 9247.1395 5236.9615 8483.73 7639.1115 7909.4135 GABA M+3 2713.1345 507.7295 1415.7085 1309.759 1464.004 421.317 842.7545 665.6055 935.3745 943.2715 1165.5545 1556.725 1156.7535 1548.963 1859.5485 653.117 601.577 1194.9045 838.0205 833.124 1143.5075 1330.6675 2506.697 1927.9745 1400.973 417.9385 495.404 521.7855 492.7795 681.561 752.975 1362.5135 762.358 1456.2665 1176.456 501.522 723.0155 597.648 600.8025 892.9255 1313.0955 854.423 1412.3345 1154.5525 1219.2165 GABA M+4 454.324 33.201 242.314 210.05 144.8475 38.12146679 67.63765038 0 0 45.61543034 198.376 166.141 118.8905 249.5545 229.2675 165.451 0 250.3775 153.3815 57.6135 211.3795 110.67 410.6495 293.1645 182.032 61.94 80.724 0 119.4585 0 101.332 275.3285 152.985 160.9035 134.1645 75.1905 39.772 46.221 59.241 102.5325 274.688 156.6375 150.7865 87.5595 99.603 Glucose 2 M 0 0 135.8085 85.281 644.97 443.2375 304.4609878 433.176 653.068914 47014.363 129.3085 1158.4495 33.80297853 186.297 2338.804 210.4311602 328.7175 228.294 374.2915 3828.1825 862.2585 1757.89 2681.7255 2946.0665 1598.282 1076.9855 1466.7685 1501.244 1888.6625 7355.3075 2025.8785 1181.096 2044.5065 891.9895 8011.906 2150.985 932.1115 2319.914 1662.892 3771.579 2112.055 2804.3055 3107.7485 5208.666 1620.415 Glucose 2 M+1 0 0 0 105.512 400.221 216.238 757.4845 283.34 870.4625 21882.097 0 436.779 0 0 1326.742 114.985 114.308 91.874 168.7045 2460.621 508.7 658.536 1278.0845 1805.118 909.1785 481.9155 295.334 304.475 1122.481 4054.988 1084.825 699.178 1133.2215 475.7735 4481.926 1033.294 585.563 1021.19 832.866 1551.5015 1488.0705 1346.4925 1684.427 2616.4385 1013.7755 Glucose 2 M+2 0 0 0 0 137.517 156.8335 385.2545 85.281 312.644 13450.1375 0 410.422 0 0 511.246 103.239 0 93.173 124.7825 933.8865 128.9555 239.336 609.597 835.367 543.491 221.785 138.3375 214.9235 220.689 2083.9335 457.328 265.0665 405.1565 189.564 2030.5525 629.9085 196.3905 649.2 467.907 790.7705 571.732 742.3915 838.0195 1109.217 475.6155 Glucose 2 M+3 0 0 0 0 0 115.66 0 101.8815 0 4534.393 0 0 0 0 231.1605 0 0 0 0 110.3445 0 0 268.1445 131.272 0 386.922 0 221.542 77.7945 469.6565 0 112.3815 126.6885 0 674.4285 0 77.7945 174.647 138.012 277.804 0 122.7965 160.5795 326.2805 0 Glucose 2 M+4 0 0 0 0 0 0 0 0 0 1066.6945 0 0 0 0 0 0 0 0 0 88.8615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glucose 2 M+5 0 0 0 0 0 358.243 0 0 0 252.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glucose 2 M+6 959.4555 288.192 1199.3165 2036.235 0 3399.7555 1238.228 1784.598 3130.161 0 1927.236 2003.2555 1002.014 2986.591 0 2271.8245 1781.709 2598.202 1686.7725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glucose 3 M+0 0 0 135.8085 320.497 1075.7035 2296.293874 1285.8945 0 1231.956489 47014.363 368.62 1154.5995 135.1755 335.8125 2415.95175 641.5534646 480.32628 107.172 747.101 8061.7305 1039.762 2163.1385 3024.333273 3719.4495 1359.2775 5245.632 4841.9585 3638.131 7739.634715 13535.4405 2959.878206 3321.215696 2569.382165 1320.443 14652.431 4740.043 1669.615 3262.502508 3511.216 6809.744 9931.947 8442.6895 15410.7005 24240.544 13180.5555 Glucose 3 M+1 0 0 0 105.512 521.718 1501.353 731.4045 848.875 833.2985 21547.73423 0 775.7255 0 0 1496.0895 0 408.4575 339.414 168.7045 3643.025007 393.409 1198.647 1946.75 2024.825 682.2755 2542.4665 2570.8425 1775.28 3163.860219 6622.822175 1776.723 1749.976 1591.2175 598.8865 7273.768344 2480.962 618.71 1989.0595 1803.0295 3224.6855 5517.997 4389.627 6912.1775 12020.033 6796.0495 Glucose 3 M+2 0 0 0 0 137.517 156.8335 385.2545 85.281 312.644 13111.0822 0 221.731 0 0 791.7365 103.239 0 93.173 96.999 1994.7015 128.9555 489.2695 939.428 789.6005 418.744 1234.4795 1192.542 1019.1245 2342.0415 3966.055 777.123 826.2975 783.2925 289.9496928 4220.6935 1317.8935 107.58 869.6075 1045.204 1944.833 2638.849 2216.22 3722.4195 6616.3985 2975.1315 Glucose 3 M+3 0 0 0 0 0 115.66 0 101.8815 0 2531.142 0 0 0 0 231.1605 0 0 0 0 515.9565 0 0 243.694 251.797 0 386.922 326.289 221.542 641.936 1349.496 0 112.3815 126.6885 0 1163.708 377.448 0 137.465 138.012 530.726 794.8545 680.3165 1295.9575 1777.956 1258.6985 Glucose 3 M+4 0 0 0 0 0 0 0 0 0 864.494 0 0 0 0 0 0 0 0 0 88.8615 0 0 0 0 0 0 0 0 0 215.9355 0 0 0 0 331.2405 0 0 0 0 41.3385 0 0 565.666 451.7575 269.937 Glucose 3 M+5 0 0 0 0 0 358.243 0 0 0 252.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83.704 0 252.7725 0 Glucose 3 M+6 827.8295 442.248 1088.078 3633.8455 0 16731.446 2814.1615 4721.8365 4716.2875 0 1843.4455 1716.5375 1180.951 2022.1185 0 2122.7975 2622.99 2410.509 2199.1195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic (432,330) 9613353.271 4804532.43 7846780.716 7774842.43 10018299.54 8172782.304 10352751.07 8530721.247 9808688.209 11616839.85 8787217.255 10530846.86 8555293.194 10544050.47 12849944.91 10309895.77 8846273.045 12265143.48 10346514.37 10848805.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic m+1 3637598.492 1807545.201 2960156.515 2957271.592 3766502.934 3081800.438 3869198.046 3203129.735 3690856.646 4380117.095 3334413.642 3990323.696 3219417.746 3989594.94 4840744.644 3861266.222 3335722.067 4603866.194 3915214.951 4063846.134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic m+2 3099008.439 1475831.516 2665372.22 2452377.897 1773687.27 2233264.059 2783619.41 2317724.166 2634464.985 2028694.147 2880511.26 3373802.102 2631112.482 3267293.444 2259521.49 2601755.036 2228409.962 3079835.895 2678372.313 1896593.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic m+3 946948.8775 444260.587 828432.0745 746414.457 435799.607 642220.8705 798698.5775 668772.8325 758816.447 492001.157 882009.5665 1003913.143 793156.942 971242.754 550637.106 734890.622 621673.2265 872678.567 758385.345 471088.367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic m+4 385389.145 176898.6235 353520.252 298375.106 108157.2375 245402.7145 303717.633 252188.086 287126.99 118809.5855 362587.1535 405427.7435 314170.112 386402.7155 131498.281 262778.4645 219260.858 309259.818 267190.9705 111208.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic m+5 94352.7515 42885.0605 86692.374 74183.2745 18297.008 59132.443 76147.8575 61037.135 70191.86 21557.6095 87806.981 105689.952 71851.4735 89838.707 22674.5865 60494.3645 50637.587 72229.36 63396.2135 20174.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic M+6 25365.778 11007.616 24674.082 18807.0035 3131.163 15097.7195 18430.307 16786.8025 18196.1935 3354.409 23702.2575 27177.6345 18965.922 23413.356 3488.777 14889.9505 12605.3125 17534.9545 15815.4165 1942.389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamine (431,329) 2680846.02 481685.6105 1164805.313 2221462.288 2177605.334 1264202.407 1355097.674 971656.676 888018.3315 2731678.89 2553031.798 2350428.531 2331123.436 4228982.054 6620458.084 1979895.23 1472298.61 2907626.718 1433955.926 3049745.835 114615.299 102351.389 146748.6381 100129.657 2909777.431 32050.638 28078.647 32694.0423 43967.64159 1515037.936 112713.148 229428.2315 159668.3155 227943.1755 5505516.384 58411.533 66314.67 60964.622 50154.706 3112298.407 8564.9275 9485.6435 13861.3655 13907.439 28618.425 Glutamine M+1 1006233.502 179960.025 437274.3435 839351.881 821858.4411 474364.328 507563.6685 362393.887 330001.49 1021097.961 961618.807 877533.1925 875481.2755 1593446.082 2490278.403 730240.6814 549986.5645 1091139.997 528037.2174 1145770.111 41635.89727 41583.0635 55061.322 36874.919 1089743.963 12673.588 10878.7895 12830.6045 18289.188 562941.1545 41662.724 88226.1225 61208.7675 86795.598 2129841.935 22777.3205 25705.297 24167.1595 19646.6495 1163337.059 3876.9685 3852.3255 6520.948 5703.974 11211.032 Glutamine M+2 460617.6575 80483.877 200004.8275 386428.892 374428.1835 215766.749 227998.3295 162825.506 150512.9965 463423.1626 441110.2625 409231.964 396859.0735 731753.3275 1143092.27 334357.4835 250439.6055 496386.272 239348.769 531620.696 20300.9465 19914.1335 28055.689 17705.31 498517.243 5705.769 5712.7855 6224.371 8760.9915 257053.2275 21494.3955 42800.904 30539.4625 42153.7385 979724.56 12103.8525 12420.0915 12012.2405 9045.0585 536936.69 1743.464 1576.917 2731.7625 2871.6225 5191.6495 Glutamine M+3 112669.2365 20171.6065 48338.2305 93556.258 90100.1015 51347.6075 54921.411 38690.537 36257.9925 111084.878 107342.932 100149.249 94873.655 178572.9635 273210.7125 79748.8935 59752.374 122720.791 58767.495 128908.5745 21474.5535 25138.6385 33739.185 26799.4465 120660.2895 7897.5335 6325.298 8502.629 11718.9785 63535.5595 22420.2815 44068.23 29762.823 38953.415 238386.3745 11461.396 14032.8675 14671.9395 10378.6495 129643.2985 357.2975 496.4945 369.9375 1107.478 1154.846 Glutamine M+4 26123.5885 4824.0895 12011.523 22792.6635 21423.138 12637.311 12888.1515 9938.4085 8300.774575 26867.4315 26243.4651 28762.81896 23033.494 44795.9705 63109.566 19437.22374 14035.505 28540.6665 14510.3535 30056.7925 202914.464 275645.1175 369531.042 283666.4425 27787.044 98087.8325 73566.613 95583.3165 148968.0925 14420.8295 226196.0085 443187.1145 291878.7335 376873.1215 56442.359 146252.908 173565.5545 180588.9065 134745.621 29148.657 1678.2475 2429.2345 2272.752 3535.3935 422.778 Glutamine M+5 4758.783 763.998 2383.3045 3876.1785 3643.066 2267.2565 2600.508 1958.882 1877.1655 5040.0595 5203.867 115314.7815 6225.382 7556.002 11126.4615 3088.7915 2821.909 5690.6245 3079.859 5136.744 4418791.327 6108434.619 7972349.739 6096138.823 12910.5985 2208729.782 1687714.495 2153151.381 3366959.145 5389.611 4988112.065 9623720.916 6197060.702 8151767.874 13024.695 3192991.85 3807994.968 4001522.919 2912731.42 9675.658 38535.208 52925.051 51571.38 79204.8635 1680.2055 Glutamine M+6 924.6525 0 258.92 783.5445 493.0805 563.1705 607.8165 512.8355 404.8455 1139.2515 1012.6765 35783.387 1316.7145 1974.7645 2018.8885 676.031 596.063 986.6295 526.7545 1164.758 1447519.642 2003689.85 2610396.186 2044492.659 3379.2355 702280.8115 530373.5135 686767.262 1061596.887 1549.6965 1610435.206 3134297.954 2020104.795 2653613.455 2989.668 1037661.459 1246808.802 1308220.297 933292.7655 2602.6575 12209.6805 15712.119 17340.342 25473.506 573.3 Glutamine M+7 358.9755 0 84.374 0 0 79.168 0 0 180.088 209.2965 170.6925 16157.34 292.523 264.8625 292.1685 0 0 161.268 86 93.8245 691119.1415 967059.7135 1271380.709 978877.993 1684.4905 331254.664 256478.9035 326719.328 518491.4175 570.824 785074.974 1481036.488 977837.874 1269007.38 757.1325 498563.052 584027.5255 623744.868 449609.534 1267.4035 6351.9015 7874.882 8616.1315 12444.5655 176.53 Glyceraldehyde-3P (484,457,425) 107.8145 58.2645 0 211.9635 4350.9 182.0635 492.349 204.502 39.61200498 10669.7885 54.033 542.1245 75.632 95.132 7452.753 1896.8785 588.135 1816.634 274.231 8163.6565 7206.791 5375.905 7875.2965 11330.945 5982.9655 4712.2255 8207.396 6932.76 5319.4795 6884.094 4307.475 5811.9285 3942.708 5412.885 6050.3435 9793.403 19407.5085 4295.827 5961.3715 7762.885 4377.6165 5198.011 3716.5845 4141.5745 4207.2715 Glyceraldehyde-3P M+1 355.6075 0 222.822 432.8255 1254.164 419.279 631.2215 410.761 467.7660178 3506.118 294.726 374.2905 188.901 411.64749 2519.1485 2525.3 968.471 2584.909 408.052 2545.385 2848.085 1912.1085 2813.2485 4009.024 2213.984 1656.3995 2764.2215 2451.1915 1775.221 2356.038 1372.355 2516.03 1151.5465 2185.117 2630.6365 3261.4645 7513.9365 1718.5485 1908.866 2486.82 1821.216 1820.052 1520.295 1303.186 1251.3135 Glyceraldehyde-3P M+2 184.3525 0 0 104.2615 382.985 173.903 243.302 261.3035 0 1818.689 131.5905 151.4105 171.6045 160.213 1159.292 1352.6945 507.705 1386.361 240.318 1438.3865 1567.198 892.7145 1214.942 2126.072 810.323 604.474 1109.1935 1252.695 989.1415 1060.7325 576.468 1203.843 662.3385 875.224 1049.233 1520.772 3577.944 615.604 740.0005 1415.2525 583.953 992.6955 694.0825 584.0035 695.327 Glyceraldehyde-3P M+3 4813.6865 2144.133 3184.4685 5020.113 134.4915 4709.298 8205.303 4982.8825 5496.216 363.2005 5337.069 4103.6555 3543.241 4522.143 168.6635 31788.536 13254.807 30357.2475 7805.576 266.397 251.453 0 208.25 468.312 105.7875 0 300.503 145.7934483 170.661 135.1325 0 0 91.14 195.0455 76.818 370.097 714.7975 0 91.14 348.679 99.363 263.804 47.59122225 0 80.67049677 Glycerol M+0 604.9985 85.281 266.397 499.2875 0 2394.8885 657.3365 1172.4125 999.187 1568.776 1768.443 1215.8015 1200.0975 976.6765 915.159 810.61 915.31 949.148 689.278 2204.132 44.662 353.4085 477.7855261 387.1895 187.864 1383.8175 2460.0135 667.8445 1451.9205 1792.8815 1581.76 1745.6645 1147.318 1373.364 3817.4255 920.6345 192.774 952.9205 1082.8915 1313.7375 1768.333 467.381 2543.8085 1128.1645 3174.7075 Glycerol M+1 253.9675 0 0 105.2325 0 767.236 268.04 401.6635 327.042 466.7015 558.965 430.8435 402.215 408.281475 439.6855 231.1725 136.3845 241.2985 177.785 780.7465 0 0 130.9115 83.7035 0 389.5435 638.4945 137.0355 335.8755 525.89 583.419 507 445.8085 172.615 1135.8855 305.7455 0 166.7865 201.677 482.0555 510.7075 237.0395 910.448 356.2485 995.896 Glycerol M+2 0 0 0 0 0 400.9495 0 161.891 99.0165 224.691 219.984 88.2105 46.66172594 134.1755 73.2375 0 84.055 171.9895 0 249.819 0 0 0 0 0 104.811 308.345 0 88.536 126.363 191.8195 249.811 171.1828214 198.0455 403.4595 0 0 40.79987398 126.386 157.6645 115.878 54.9798864 385.3755 0 456.8755 Glycerol M+3 0 0 0 0 0 618.084 163.978 204.8155 274.1265 0 988.8985 760.5165 765.9825 744.2195 0 117.238 232.1945 261.7535 76.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.0425 0 0 0 0 0 0 0 0 0 0 Glycine (246,218) 3447782.219 756106.2685 1996253.337 2727925.584 1982268.063 1573718.355 2348430.951 1839570.958 1781090.199 2086274.594 2144389.659 2506560.018 2147518.967 3304246.773 3657657.442 2356941.849 1823441.725 3976139.303 1668646.061 2238760.571 2620856.468 2682317.192 3938445.788 3201573.836 3218293.131 1564650.249 1589091.724 1662186.059 1671992.404 1868724.903 2098915.445 3423234.676 2275736.312 2810135.239 2969129.856 1883890.998 2267001.556 2028450.269 1927542.5 2489173.523 1767106.445 1091023.062 1991424.176 1572650.113 1989364.251 Glycine m+1 753060.9075 161818.817 430229.2695 594448.463 428051.0515 343853.916 513815.465 399268.9605 383179.2095 450569.3015 469381.115 546632.958 468337.0775 716685.067 800439.4565 515038.3995 395399.451 869930.47 365257.062 488561.258 566840.6585 582974.4955 873155.064 699874.7525 709821.6085 335809.3815 342810.3885 356679.2165 359320.704 407105.6625 456517.4585 747187.065 497518.293 617278.8135 643654.62 414313.887 485762.3505 440373.138 423603.0375 541636.8355 380474.4815 238866.461 435052.854 343189.661 432915.253 Glycine m+2 349424.5575 77379.4065 205197.987 276103.8365 177186.4135 157902.3455 236264.3035 183073.957 176963.1505 189665.61 211462.9845 243766.0705 207654.2195 315500.6405 334498.9655 235516.283 181528.8345 406412.438 169009.3015 201721.886 238315.4785 240446.526 357853.417 295481.2975 302973.2515 144143.718 140536.1775 149858.9285 149110.907 168166.3605 191443.4315 311279.5325 206205.9165 256316.2025 269716.088 171727.355 203301.8085 182404.359 174266.773 226477.6175 162636.9245 99785.395 181276.9385 143267.541 182961.7425 Glycolic Acid (247,189) ? 3028.647 1193.936 2895.701 2261.657 2055.3625 1856.1725 3004.486 2882.433 3406.287 4456.223 3121.779 3958.3925 2440.1605 3470.8005 4171.334 2874.887 2070.873 4799.108 2460.1275 3670.9585 6647.4655 6656.934 10336.646 7783.4945 2239.444 5599.5135 8369.1055 8839.625 9786.921 3469.687 7369.8055 9715.9445 6514.3735 8945.7435 3560.212 8134.284 7377.906 9428.7965 11133.6605 3234.1355 4613.949 5195.966 5942.4525 3975.106 2442.5575 Glycolic M+1 648.77 165.608 659.1275 362.6445 461.221 373.432 490.6565 730.8255 587.1035 1010.598 771.939 1078.4995 273.647 834.439 815.363 729.866 313.725 845.8465 553.4985 641.9205 1541.1565 1432.473 2290.016 1867.4875 636.9555 1090.473 1694.58 1893.767 2323.376 583.9895 1966.868 2257.821 1382.2725 1967.932 679.0365 1691.309 1624.3775 2047.1 2315.584 439.898 850.017 1026.5925 1177.008 756.36 522.039 Glycolic M+2 849.642 149.96 639.905 567.1605 139.695 667.6095 511.2895 624.3 893.115 461.861 862.6355 1044.563 386.9395 884.7785 326.268 797.871 381.7 1269.0475 663.7575 221.457 372.2715 511.592 877.753 767.5125 166.383 704.0285 697.7565 738.546 1332.505 240.0175 643.0905 1090.3685 404.507 724.22 254.978 774.374 559.002 775.426 980.204 245.8935 99.603 517.607 473.9325 312.967 199.012 Histidine (440,338) 6491.0915 2307.311 4716.783 4898.453 5113.5185 7219.194 10223.429 5917.527 8960.279 13961.9195 5815.9605 9209.2315 4369.607 9478.034 14908.777 11262.4335 7063.5345 16832.5565 7915.0205 9534.364 4464.514 5153.371 7923.3175 6523.604 8201.677 5696.9485 4647.0945 6125.91 7507.1305 10879.271 4338.6255 7120.2085 5340.753 5347.1405 11372.327 6455.657 6944.4505 6212.8665 6452.322 12177.899 5020.688 6661.524 6046.3855 5496.717 4881.9525 Histidine M+1 2202.006 579.1855 1712.3145 2022.569 1368.895 2810.0125 3305.747 2027.031 3302.1555 6766.6955 2234.7925 4049.2635 1441.9155 3508.8685 5905.171 4580.76 2386.4885 6882.9055 3217.416 4190.708 1803.3055 1764.362 3144.9545 2692.8425 3212.8665 2044.577 1963.18 2322.959 3047.747 4441.2545 1940.667 2736.935 2026.785 2098.63 4942.576 2441.863 2622.8505 2536.292 1968.3185 5701.0365 1876.2095 2417.9635 2569.2165 2025.626 1850.36 Histidine M+2 821.2485 415.937 708.827 757.2385 856.644 1194.8815 1408.6315 894.977 1560.2915 2735.792709 725.932 1263.201 628.883 1725.899 2680.561 1915.2915 1228.4385 2965.5865 1306.9 1598.179 593.2805 863.135 1251.7115 830.2075 992.7185 606.0795 771.604 1078.1325 1688.9565 1988.241 651.381 1183.903 825.0135 1062.142 2148.455 978.87 1230.5325 1176.689 949.3455 2292.761 910.315 1008.63 1078.364 1051.1695 375.898 Histidine M+3 149.468 1678.045 142.638 39.446 146.906 337.093 682.9385 454.2875 484.101 406.3979513 357.3045 4526.491754 267.1175 755.838 124.8983195 535.4726352 412.0035 1065.9355 462.541 284.7157675 84.0315 147.678 851.733 221.175 0 201.257 107.845 418.071 282.7366131 1314.523 228.3805 488.16 509.381 493.0075 970.7397769 202.422 414.5575 219.1565 620.45 715.2949943 112.381 500.2535 291.4675 329.294 0 Histidine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Histidine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Histidine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Histidine M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Histidine M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine (420,392) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.3815 0 0 Homocysteine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxyproline (416,388) 4196.6675 1099.0215 3147.041 8513.4485 3215.9885 15018.068 11386.292 8247.729 7238.4165 18253.5835 7013.2285 8844.425 5908.314 9996.9585 13982.8235 14198.744 8155.3775 23253.66 10634 23852.4035 3271.885 4967.395 7496.066 9263.0815 3459.416 18218.8075 12671.7895 7658.678 10955.262 9038.6115 7574.349 9910.9845 8674.888 7030.6195 23010.1455 8961.6215 9254.8545 11035.7735 10933.7675 12486.3125 5746.4655 4108.926 7372.954 5251.935 10590.88 Hydroxyproline M+1 1497.0585 287.664 1255.869 2833.69 1027.7915 4928.8725 4248.1745 3404.9665 2548.903 7057.955 2721.7295 3680.1525 2148.9095 3879.21 5746.7645 5447.6295 3120.16 8549.6215 3704.1165 8828.899 1035.633 1615.5165 3041.872 3235.9415 1498.4865 6989.806 5023.1355 2802.8915 4180.7205 3145.3645 2920.13 3886.325 3162.199 2473.403 8181.181 3582.3915 3186.585 3734.382 3894.8155 4298.5385 1882.7235 1480.147 2613.7545 1868.507 3885.6205 Hydroxyproline M+2 855.905 181.3985 695.6555 1360.4915 573.4835 2261.176 1993.032 1154.9005 1268.7315 3196.2545 1282.5215 1662.579 952.2875 1754.7375 1941.244 2489.8505 1059.502 3900.2965 1732.5545 4102.5895 339.94 1019.088 1248.4225 1511.952 664.525 3181.657 2219.565 961.473 1805.155 1268.103 1216.045 1691.4805 1593.6845 1215.4925 3707.2705 1661.0495 1032.6455 1599.6915 1706.801 2364.4485 877.0795 422.66 1490.7725 817.793 2024.835 Hydroxyproline M+3 208.5540363 0 165.846 157.014 45.966 563.451 715.8505 345.1745 178.7945 529.86 173.8735 406.8545 280.14 346.2645 427.979 678.5735 449.2415 1097.446 499.614 1158.146 0 65.2 87.91779426 247.509 0 812.112 557.781 0 371.688 273.473 136.4785 313.8575 425.5115 230.837 850.501 244.191 132.557 257.307 422.4665 540.6695 127.692 0 202.205 179.1525 319.6395 Hydroxyproline M+4 0 0 0 0 0 46.76249191 207.53 0 0 0 0 76.872 143.9395 0 99.9285 120.8205 0 277.8615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxyproline M+5 562.156 0 581.9915 1074.4775 0 925.503 2803.555 1311.2645 1614.9865 0 411.4785 519.7965 425.6465 882.9175 0 848.353 1542.6485 2908.77 1594.324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxyproline M+6 213.2745 0 96.106 152.43 0 353.98 788.8445 427.0505 287.1274443 0 146.9595 89.187 0 223.693 0 393.795 602.424 811.999 492.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hypotaruine (280,158) 16170.1195 7014.6635 14620.285 17068.5295 10332.883 43370.6595 58408.432 37150.571 44803.4205 53176.0185 17422.434 28518.962 17399.3235 28323.349 36877.6805 77529.6575 54385.209 106246.557 63854.3315 69504.664 10816.168 15953.3085 19829.4175 18570.1635 15062.8055 42657.9345 36384.0385 35638.80928 40649.7645 35967.4745 16755.843 25425.6345 16470.6215 21282.4825 26190.609 53721.659 55563.2085 58210.671 49382.8315 61347.4955 19991.5955 13915.1775 20204.836 16944.1315 19912.57856 Hypotaurine M+1 3942.131 2306.3805 4058.8455 3871.858461 3579.6855 10312.26123 12454.84435 8947.980972 11665.1885 11933.913 5163.171 6485.138963 4410.843051 8053.584 8891.202988 17794.24045 13153.79176 24197.30694 14501.03741 18112.0675 2748.813 4031.3155 5325.911 5112.9775 4475.69 10263.6615 9250.5525 8152.4545 10632.0625 9090.3865 5012.5735 7052.6005 4541.946 5333.1835 7065.0795 12646.4745 13300.569 14102.078 11951.29927 15576.1575 5338.169 4059.4665 5382.54 4270.8365 5184.200008 Hypotaurine M+2 3444.416 909.8165 2839.791 2705.6335 1866.7335 7042.034 8380.0475 4718.14 7272.013 8423.986 2491.1215 4587.001 2389.381 4465.4275 5514.9035 11363.95643 8496.7445 14867.6595 9650.9045 10667.382 1644.7005 2316.834 2999.3335 3445.2555 2251.332 5474.065 5831.5185 6017.7485 5822.8655 5048.206 2628.1365 4648.276 2569.099 3257.9445 3677.261052 8898.169 8193.3555 9991.247 7131.346522 11642.666 2914.6525 2061.4985 2868.545 3010.522 3034.1825 Hypoxanthine M+0 2202.537 615.295 1677.4345 2531.6545 2141.3235 1779.887 2617.4735 2645.8855 3198.8955 3171.8305 2111.9925 3320.9855 2246.558 3420.734 3143.042 1837.4375 1767.97 463.1475 2269.665 2568.974 1180.997833 1408.701254 2950.894465 1336.989849 1399.5155 1082.859131 1725.079 1329.662881 1231.565022 1549.242 2087.93365 2175.675856 2173.433289 3107.901251 1937.9425 1263.507191 859.778 1817.859 1816.645306 1421.7465 1088.3536 140.9415 2018.581 1347.0995 965.904 Hypoxanthine M+1 696.413 193.5035 669.706 621.1845 691.4875 665.338 889.0875 646.0705 1077.4675 919.6045 679.2425 1040.418 512.2145 972.776 646.7685 400.261 420.3925 190.799 396.9885 650.2975 465.1835 336.9075 829.442 422.5305 636.3715 511.2325 714.9015 599.358 438.3475 450.4695 549.0515 664.0775 854.138 1137.445 369.806 402.21 300.207 558.7415 537.6955 219.1585 372.2285 0 461.9855 112.2975 179.8405 Hypoxanthine M+2 232.5032935 0 195.0353992 133.5275 290.296 206.782 366.689 106.197 273.2905 283.6205 184.0775 430.396 139.1045 414.5495 340.014 159.5559796 273.8615 193.0775 315.8458008 105.5135 113.981 0 301.798 161.2605 139.6395 114.309 0 142.947 91.204 88.346 87.3 0 0 252.254 218.2525 0 72.261 192.453 0 97.7175 0 0 147.532 103.5955 0 Hypoxanthine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.2695 0 0 0 0 0 0 0 0 0 71.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hypoxanthine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85.9935 0 0 0 0 0 0 0 0 129.8745 0 0 0 0 0 0 100.408 0 0 0 0 Hypoxanthine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Isocitric (459,431) 683.2765 0 523.9865 644.681 1843.0365 619.8880103 1231.014 851.9194964 1191.1345 3851.124 1440.814 1503.8715 1214.6065 2194.4505 5353.898815 1008.8265 927.4885 1296.0495 1005.0385 2603.13693 624.135 409.0075 994.8745 914.6685 1882.255 1771.113 1805.873 2781.5555 2315.0305 3509.2525 2915.0675 3863.8645 2731.332 3737.602152 5373.940843 1455.0455 1714.2185 1925.0085 2245.6435 3404.119 985.1515 693.419 1305.4245 957.0545 1240.4425 Isocitric m+1 (460,432) 39.03565969 4122.3515 11091.163 99.756 622.2565 314.5855 475.424 493.1275 316.8225 1423.8735 396.7285 449.3921997 499.647 857.8045 2249.1495 181.9545 195.1 330.9943457 214.9785 948.217 153.4585 355.0695 535.7305 300.1025 509.123 820.437 646.3015 909.798 1194.47 1475.8275 1224.7605 1605.8995 1265.673 1735.3195 2052.9085 606.906 521.7275 775.094 983.8755 1298.0515 406.7555 342.395 515.168 85.6065 360.4675 Isocitric m+2 (461,433) 1186.6545 232.6525 608.9815 924.108 143.285 2003.507 1902.991045 1944.1775 2225.884 576.479 3602.138661 3982.197 3035.968865 4616.097 1110.8345 1552.794 1368.7405 2227.633 1732.177 547.425 298.149 281.6755 483.298 343.3845 189.205 496.643 339.26 748.8435 586.1795 730.312 924.547 1344.252 935.1955 1227.2095 1057.551 368.3255 349.449 191.394 443.928 325.63 101.961 0 0 0 47.596 Isocitric m+3 (462,434) 351.65 0 142.698 237.808 50.778 613.5745 807.9735 859.795 874.715 94.798 1408.6145 1283.5745 1068.0815 1646.736 132.529 588.6055 379.025 578.8275 555.285 0 86.39 0 402.255 249.917 0 311.301 459.4395 565.192 767.408 170.641 724.3395 1266.6935 658.686 1025.8 95.4585 223.1025 397.356 341.6845 594.9085 73.9395 253.429 235.507 82.677 221.835 0 Isocitric m+4 (463,435) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.3095 451.765 866.0775 541.7485 0 926.073 1097.841 1494.5715 1438.772 0 827.546 2423.7405 1707.85 1872.3065 0 680.081 891.363 927.7985 503.78 0 0 104.5785 261.466 256.01 0 Isocitric m+5 (464,436) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.2275 142.569 657.651 445.8625 0 711.0085 457.8715 1238.7005 1036.2245 0 647.1225 1484.486 1013.587 1141.2835 0 674.8915 527.8435 547.7135 806.617 0 0 0 204.1745 250.514 0 Isocitric m+6 (465, 437) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.8535 85.086 0 512.8695 606.788 802.325 793.926 440.365 452.0665 570.617 218.097 585.6675 0 296.735 171.6555 536.3275 548.087 113.994 0 131.9145 380.7275 173.899 0 Isoleucine (302,274) 829547.8085 160699.4595 511488.0885 608962.0065 522828.2545 994761.2825 1283203.718 1006567.199 1445689.994 2077302.582 1431119.114 1729647.985 1254064.193 2169738.342 1599737.333 1407339.616 972347.78 2021695.173 1051028.56 1660360.57 481800.9275 422073.867 917902.1325 565314.4355 652627.7785 492267.274 694809.623 755416.169 657161.757 1313798.753 890703.6795 1379873.066 1000147.365 1299914.932 1752053.626 795259.1415 709824.27 846723.7695 1096361.893 1580301.029 181626.933 128147.1265 222965.8175 193773.6935 199822.549 Isoleucine M+1 219269.5475 41564.5055 134493.8635 163109.64 136115.717 261678.1835 335858.2295 265322.7245 376879.715 547032.7185 379443.334 452642.944 337094.3585 569459.5983 425623.9987 372306.965 253368.212 532506.7325 277900.113 439197.809 129013.847 108328.6195 237724.5785 145513.8045 169350.59 131678.071 183911.8815 196173.913 171825.665 345080.4265 232509.836 353778.955 257801.4895 339179.1465 461361.163 206044.7305 188114.6075 217172.342 285962.638 417588.822 47003.232 33576.5475 57173.7565 49644.816 53355.4555 Isoleucine M+2 80568.598 15461.846 52238.106 62717.0655 52739.9175 100792.9425 132352.908 103528.229 140758.1275 211488.4715 149120.2305 175909.637 128404.467 218824.329 163135.791 140777.0615 99933.6885 205534.9275 106444.8385 169261.28 48553.977 41899.1425 90518.981 58313.4395 65532.8085 49772.8065 71533.4205 75888.7505 68055.54 132513.4895 91053.8245 136364.373 99933.1015 129458.138 177529.8885 78578.858 71508.6445 85394.0185 111701.514 162301.11 18847.72 13269.471 23203.274 20308.461 21166.4315 Isoleucine M+3 14414.956 2695.2055 8970.6445 11158.0035 8858.947 18382.7255 22377.465 17401.4225 24636.8655 35275.417 26404.516 29033.994 22295.243 36822.75 28057.363 24481.3775 16715.5235 35671.335 19097.056 28524.679 7941.4455 6708.22 15663.988 10346.464 11515.402 8610.666 12294.686 13228.8405 12032.12 22494.8555 15254.0585 23232.0065 16526.923 23857.42 30063.8865 14324.6475 13211.595 14946.2375 18512.3495 26597.3545 3685.0745 2149.1465 4459.9095 3846.925 3484.581 Isoleucine M+4 2534.2025 382.152 1554.52 1766.798 1518.5145 3039.826 3564.738 3196.289 4374.037 6738.9615 4494.2495 4611.5505 3863.476 6390.855 4532.1385 4213.8315 3286.19 6274.605 3340.405 4797.2835 1535.0685 1296.725 2821.039 1711.188 2086.4305 1475.173 2291.126 2444.433 1936.631 3813.389 2793.343 3963.9575 2946.8805 3760.4915 5118.6025 2368.2675 1779.883 2712.7675 3570.742 4996.2725 672.451 399.2385 768.932 704.268 774.598 Isoleucine M+5 432.152 0 0 162.8845 106.113 318.561 564.7055 249.4655 438.8595 773.7675 378.746 498.8465 474.4135 881.93 548.306 544.8975 275.7545 662.41 321.7825 440.021 69.9825 0 230.0705 0 0 87.9485 145.886 184.718 99.347 403.552 252.9377916 431.4745 154.938 498.4885 591.417 121.272 159.7336804 190.5325 383.728 450.738 0 0 0 0 0 Isoleucine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Isoleucine M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lactic (261,233) 653196.0065 96108.8425 269785.075 389216.197 4819131.152 264685.956 410498.6825 300508.993 400211.087 6725109.411 331113.5355 850142.553 350174.4715 595670.251 6938269.517 240943.4015 203379.8105 527839.446 232877.3715 5672949.966 5136257.436 3935577.927 6860222.065 4809290.617 5254846.389 3995180.359 5642699.264 6754386.048 5257610.327 4557007.55 6117849.829 9260549.65 6758595.646 8713037.25 6021657.198 3739218.733 3663510.106 4295628.762 5314623.685 4406365.928 5183151.3 3200709.125 5700293.084 3698401.054 4688267.914 Lactic M+1 170717.722 26643.0835 78636.836 108684.979 1085347.61 73830.2505 113723.6795 86996.6125 111220.5975 1504948.824 90704.23 210249.063 97296.0005 153202.2465 1567197.314 64570.1425 57952.8565 139520.041 63973.5505 1300815.346 1175826.809 901688.1145 1577394.801 1111258.632 1203442.661 918223.0505 1307302.646 1526325.018 1202186.641 1035789.826 1402545.044 2138048.531 1565499.619 1983503.399 1385402.77 851933.347 838684.9515 983496.537 1234410.183 1000530.495 1195412.211 732138.691 1299427.722 835868.493 1078546.581 Lactic M+2 150021.1435 22419.033 79020.7075 97676.74 455082.911 77006.4805 113284.315 88177.4625 103497.7595 635993.8785 102519.624 155007.0675 102484.447 143609.1155 662460.6545 64309.3435 58585.4825 125693.9445 61646.177 548287.067 501065.9005 383571.375 670944.742 476508.9555 510463.543 388190.616 555682.221 642888.684 507874.2615 440942.3575 597933.6305 902016.559 667419.99 849665.3565 592489.2265 363423.5005 354435.2705 416066.2875 520556.2665 428166.934 501408.7045 309447.198 551260.39 350539.688 456806.402 Lactic M+3 6909191.433 1027187.14 4311627.803 4837560.613 176822.94 4251529.769 6023426.783 4794603.323 5392905.559 97220.808 6171694.901 6264719.119 5997218.887 7805854.073 98914.855 3712174.572 3408032.476 6404606.29 3451410.592 82781.5785 103056.275 78699.0625 145184.912 98568.0155 76354.4745 72104.7985 104353.0345 120768.6525 97684.5235 65975.468 118469.027 177198.892 139131.905 167143.0445 88231.1825 69861.231 61807.674 71658.099 91373.449 63528.5225 75676.112 47696.652 84440.557 53777.3835 68060.01 Leucine (302,274) 625006.124 121981.1075 394380.0845 461794.3605 376819.8255 770659.5405 942321.5615 742176.4505 1072639.568 1384524.626 1061262.839 1232172.222 961042.431 1657192.803 1170454.789 1153921.648 734242.183 1611403.365 810813.583 1128247.839 384758.5025 333354.0685 687456.6035 471644.578 461855.3965 384209.3935 495196.049 547973.564 468704.217 857088.637 671393.729 1064761.129 797171.117 1011329.222 1284638.872 630777.0185 549951.879 666356.4735 830566.546 1040767.775 137559.9445 106351.1515 165321.613 148185.697 142296.6265 Leucine M+1 165765.596 32906.69 101632.9745 123429.1325 99119.7275 203781.8575 250780.619 198048.405 285226.855 365260.256 279731.2625 328173.015 257571.44 439602.9775 305373.2635 304380.7295 197706.9495 425505.0375 216719.0525 294525.5465 102154.017 89209.3195 179826.2245 122091.9745 120243.4005 99176.293 129991.592 143164.8855 119575.315 227388.4 176600.529 283137.6375 205266.518 265588.144 337606.6185 163531.088 141715.041 177493.8825 217560.7435 270935.3685 36262.9385 27476.1845 43822.486 39163.8425 36324.6345 Leucine M+2 61635.44 12935.6085 40141.476 47046.7385 38394.5025 78839.5045 95075.004 75236.251 109914.7505 137861.4565 107687.4265 129714.7775 98869.9375 163731.707 117382.0655 117044.904 76236.7655 161853.091 81641.796 112870.93 38876.909 33795.6475 69167.65 46267.5275 47820.8455 38378.983 52073.906 55244.0865 48420.3795 85856.7855 67351.6815 110632.131 79822.9045 103818.622 131601.8255 63293.8785 55146.1215 66516.422 84061.9845 106128.95 13306.203 10933.7715 17503.7455 14849.781 14311.0805 Leucine M+3 11331.2825 2552.5645 7190.3005 8942.684 6778.2125 13767.358 17839.1745 13833.168 19135.9665 24973.074 19366.8855 22567.961 17736.8305 30211.9545 20637.5825 20704.4675 13817.381 29731.2495 15599.597 19960.458 7231.3175 7147.5535 13547.5085 8537.572 8471.782 7337.793 10053.7165 9738.646 8621.622 15949.135 11854.4455 19184.998 14741.3875 17946.78 24082.738 11593.3785 9909.8075 11674.125 14946.847 18982.8335 2633.5285 2049.0605 3133.9595 2706.6405 3064.3285 Leucine M+4 1789.655 352.6895 1241.62 1531.5235 1411.529 2655.24 2924.0365 2738.098 3260.5325 4591.602 3561.387 3836.789 2949.19 5181.924 3937.219 3614.884 2538.3045 5636.7825 2736.573 3543.2025 1406.8525 1127.024 2228.468 1524.204 1378.9115 1093.4815 1598.448 1783.346 1868.31 2579.0015 2322.353 3427.0145 2337.2955 3251.5425 4062.189 2253.5025 1834.5 2270.549 3177.7585 3022.165 607.985 463.2 484.3455 490.8735 452.8875 Leucine M+5 283.321 0 0 176.2185 108.124 266.084 510.9225 326.933 499.236 724.004 359.844 663.4 300.906 861.99 372.526 401.123 249.193 800.5215 216.5635 426.953 0 0 452.3905 103.509 310.01 239.698 143.657 187.927 115.289 470.6445 388.468 470.5775 204.5185 421.8165 591.869 200.5655 241.806 231.6225 312.6035 583.7635 0 0 0 0 0 Leucine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.2495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.5915 0 0 0 0 0 0 0 0 0 0 0 0 Leucine M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.206 0 0 0 0 0 0 0 0 0 0 0 0 0 89.902 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine (431,488) 906.05 450.764 941.3135 1214.2305 750.01 1416.917 1581.854 1180.404 1642.2605 2885.808 625.5115 1975.505 685.935 1932.1655 1961.5025 2624.027 1159.8135 2833.9035 1487.3065 1473.112 569.407 891.266 1294.118 815.1565 1236.639 786.519 748.913 683.29 865.0515 1248.739 292.483 588.4995 272.905 528.2275 1154.0415 976.853 1164.722 827.637 941.6215 1350.4365 1185.213 965.5925 1506.904 1403.3305 1188.67 Lysine M+1 520.696 0 338.4265 334.4805 246.5355 420.2025 722.3435 292.2125 542.02 1080.6225 354.3135 1073.2545 336.7115 925.0205 677.4125 798.2255 720.283 1162.124 686.8115 411.3905 195.371 333.4315 74.5395 263.3965 257.624 284.9955 210.057 218.8095 142.3045 387.279 65.751 0 129.29 152.4305 612.6445 495.104 295.975 282.123 265.7545 561.043 432.5655 391.0945 469.66 445.2145 348.7485 Lysine M+2 92.35567122 0 143.862837 37.5306279 48.574 122.9665385 158.3095 80.54672233 151.7395 307.3384583 0 85.3405 183.2565 520.476 287.2415 510.6265 0 819.4515 386.259 68.7261923 0 0 0 0 0 0 0 0 83.328 110.756 0 0 0 0 140.3795 0 217.5745 107.144 170.04 0 107.7405 0 0 149.8015 138.7265 Lysine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lysine M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malic (419,287) 214816.46 37944.107 130711.2755 145577.5005 154909.471 105903.66 150772.1295 120384.1475 132509.227 217097.0795 313022.8805 283756.6105 270412.9495 354048.1545 433173.1905 141430.7815 121583.0965 227533.101 115022.495 240791.19 77789.531 70375.897 126570.079 85144.9275 148716.9575 87617.4005 132744.3905 131649.8715 119146.2195 225544.773 179891.485 281755.716 157975.2415 259565.658 344160.5525 137131.3285 129718.2905 121204.915 186667.5495 228231.073 11240.9985 7806.027 11119.151 7313.644 14596.4955 Malic M+1 77868.8805 13949.123 46692.6055 51675.8755 52258.898 37330.534 52576.259 41733.458 46426.21 75375.667 111701.092 101093.9625 96895.064 124746.7925 156276.213 49978.1475 43732.4235 78640.358 41025.7885 82113.3455 31384.4075 28644.9685 51820.5055 36758.997 53148.4355 30275.3455 47633.476 46814.7555 42393.367 80205.4435 68888.9895 104988.464 58724.7315 98516.625 118439.778 47508.278 47836.505 43482.6725 67117.4615 79634.3155 4470.6265 3327.5665 4216.7745 2959.4395 5249.5535 Malic m+2 56719.4735 9680.7535 36019.6225 35568.071 26907.681 22969.364 33348.0435 27070.1195 29484.5435 36382.814 80995.053 71861.865 68775.9305 89040.995 72601.1885 28868.925 24985.8775 44260.3205 23992.9285 40154.782 34616.3965 33057.5115 62335.285 45563.721 26084.7965 21071.368 32533.9065 33999.795 31945.929 37637.5315 55781.5185 88287.062 50257.798 82471.1685 55247.4595 29932.9745 29634.7125 29110.7585 42642.8815 36966.1985 3741.011 2739.6665 3992.766 2460.557 2483.552 Malic m+3 16992.2965 3205.3115 10963.551 11448.366 6220.109 8018.9495 11019.318 9635.708 10810.3695 8581.3725 24301.152 21224.509 20290.044 26482.6625 18337.904 9925.612 8640.798 14853.6375 8638.467 9710.638 20853.064 19316.255 39239.545 28588.353 5381.695 14641.068 21169.963 23458.2535 26320.405 8540.2985 33152.2075 49304.775 27754.561 47060.226 13128.679 22027.0845 21290.323 22044.209 33351.006 9137.553 1775.055 1213.912 1386.841 1017.761 525.56 Malic m+4 5955.167 1000.261 3837.711 3844.628 1397.679 2351.0075 4026.1825 2977.5665 3676.298 2096.3625 8204.1085 7117.3025 7270.7645 8416.2255 4182.5635 3272.9455 2517.221 4706.1215 2441.2875 2258.574 89438.938 78613.274 151285.7065 110155.131 1363.8855 72181.4385 111810.0905 116583.872 114334.5005 2122.985 138645.697 228811.2625 125394.5115 201521.339 3186.151 80744.506 80406.046 91253.325 121590.712 1858.603 5571.0245 3590.2365 5495.135 3187.863 0 Methionine (320,292) 80712.258 19472.0535 56535.8415 64529.473 48152.052 82307.2045 102863.782 85528.07 116364.374 141167.8625 120045.0565 130522.7625 108358.816 164653.83 139200.229 118577.284 84094.368 157924.076 93861.382 118907.211 13352.991 14790.874 23347.971 19667.667 52443.131 14494.741 17142.6365 18770.6565 17920.5305 77888.561 22648.7835 30712.309 21394.448 28479.709 114168.445 20593.044 19418.491 22339.254 23701.6465 92202.814 7052.3945 5081.7085 8063.0555 7450.7145 15930.111 Methionine M+1 21352.896 5217.455 14462.743 16526.8095 12382.3125 21099.169 26384.157 21266.7095 30556.272 36558.9695 30291.887 34154.967 28008.8245 43220.144 34877.007 30436.154 20555.4375 39566.5035 24556.953 30994.8145 3434.009 3570.4585 6604.0985 4998.312 14102.095 4101.6305 4797.9605 4860.0115 4668.0775 19265.3985 6021.6195 8369.05 5697.7395 7486.5115 29916.5775 5054.841 5145.468 5573.4475 6550.399 23955.7305 1611.5165 1386.3705 2440.318 1777.2115 3865.606 Methionine M+2 11208.2755 2791.7115 8696.165 9427.044 7728.3145 11770.224 15181.668 12246.953 16964.571 20611.5845 17118.5565 18795.7225 15306.998 24726.957 20227.3175 16264.0355 12260.1345 21593.7355 12797.2625 17704.143 2241.8635 2351.761 3156.9825 3028.334 7647.664 2236.2665 2436.8365 2730.7935 3350.4285 11150.913 3125.833 4285.163 3241.9945 4515.378 16376.6695 2906.365 3611.3095 3577.9545 3566.5405 13571.4875 1002.6465 619.4085 1051.054 1061.6145 2282.6425 Methionine M+3 1891.552 533.752 1838.791 1837.0975 1459.565 2482.01 3068.944 2145.4215 3350.0465 4327.2495 3639.074 3767.202 2704.7095 4900.506 4162.2395 3018.5405 2366.072 4274.6915 2547.252 3451.2645 329.3425 413.3855 568.93 495.708 1915.7945 336.7315 303.235 449.115 342.3125 2144.458 589.038 1000.1395 492.3765 1074.167 3460.7105 620.072 597.9045 419.751 684.5155 2707.329 186.929 0 75.2485 197.394 558.5805 Methionine M+4 522.1115 0 116.382 186.9595 299.9395 508.624 755.0405 606.101 1108.385 1011.5305 611.919 1077.992 897.2785 1241.72 926.45 734.938 545.075 1590.492 738.8955 737.2565 0 0 0 0 0 67.7575 103.923 100.357 0 520.8125 0 159.5815 49.1505 0 875.7315 0 0 134.828 141.317 735.6115 0 0 0 0 0 Methionine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.12 0 0 0 0 0 0 0 265.3475 0 0 0 159.905 0 0 0 0 204.0155 0 0 0 0 0 Methionine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+0 (285,129,327) 18142.70291 7822.15 11148.1751 11140.27212 18408.37809 15030.9935 18154.65041 13268.48 14239.10142 12942.56117 13260.8875 12061.14713 8631.5355 14572.89215 17743.73099 11663.12819 8865.727 11886.88206 10283.1915 11025.1085 12631.90742 10214.2485 11056.97635 8603.611719 10225.39657 10453.3471 12766.9645 12262.87339 14944.14767 10352.86042 11126.69504 15986.04157 9879.882105 14121.59222 13498.251 9462.711891 10036.60813 7326.209713 8846.199106 12570.31052 24055.00953 13849.434 26479.3725 23993.9665 24175.883 Myristic M+1 5686.1295 2039.595 3188.4965 2981.6965 5312.464 3523.521 4455.808412 2854.245 4131.9745 3812.224 3369.131 3509.856979 2412.3155 4393.056366 5727.819375 2973.235 2145.8875 3944.8895 2107.076171 2962.6515 4412.056 2780.498 2806.011998 1975.2475 3340.81 2606.677 2774.6575 3459.266 3815.7665 2937.150125 2142.067649 4223.3085 2695.873801 4675.123729 3951.7935 2599.633 2523.2815 2263.103 2017.4345 3885.0125 5681.6865 3266.488 6545.261 6219.695 6026.609 Myristic M+2 437020.6585 44363.77 142875.0315 85323.9817 301306.6021 40575.68757 111466.794 42073.95352 78472.9805 100931.396 96723.546 173396.72 107789.1834 263361.821 342417.9935 76818.01262 42962.08583 135568.5997 79251.3885 65274.03225 203363.5271 66566.52682 123865.6345 43787.4335 184131.0809 27158.5405 25788.97981 60888.79918 41295.8765 35727.76485 60771.4365 145561.095 92983.5545 192672.9868 60403.189 38925.129 59885.058 32727.82793 40926.345 59978.31671 79118.01283 38768.62354 95109.594 109039.6325 44439.101 Myristic M+3 109651.9224 11453.142 36098.77817 21017.15672 75494.3275 10087.16 28061.42278 12211.225 19195.99575 25308.9205 24029.1825 44731.5025 26532.94493 65151.87094 89004.784 18716.46835 10769.72894 32173.7985 20531.194 17057.818 60837.00503 19107.402 30847.4395 11922.4297 45503.55525 6430.27 7250.966221 15951.13178 9990.197505 9093.304138 16103.709 33905.71181 23875.3375 46774.35729 15177.2845 10183.256 15737.126 9048.574 9237.893336 15827.57488 19668.45788 8207.120719 22732.38853 28093.445 11270.3075 Myristic M+4 48770.84498 5092.73119 16684.92419 10234.52919 33451.33975 5470.4145 13076.86458 5678.324 10095.024 10407.98585 10111.60732 21917.9135 12829.1152 30902.92248 38456.40413 9668.806682 4633.345156 16201.33271 9136.429868 7957.183973 29109.079 8128.409351 14239.93054 5010.486669 21675.201 1870.312558 28250.25466 7614.852 4422.241028 3655.186249 6476.906881 14417.52405 10925.75602 20754.24454 5030.771975 3885.852225 7993.9385 4036.175613 4302.807425 6672.525525 9852.882057 5161.945667 11108.67049 13469.324 6649.9155 Myristic M+5 11280.612 1517.6335 4010.5065 2707.8495 7018.654 2589.7155 3498.868007 2898.291 3240.607634 4112.79073 3057.600315 4803.4315 3529.6365 5706.812929 9790.0745 1968.2305 1860.8345 3441.1455 2963.592 2788.931 3819.273952 1880.36193 3059.178798 0 4746.329 1221.625 1693.0765 3026.355 3225.089 1928.287 2368.391 2720.339297 2893.971 5169.4082 2899.316283 1831.5115 1917.608514 1107.8595 1709.8615 3084.319 3207.826 1162.6755 2945.4355 3906.125 2083.614 Myristic M+6 2431.897 117.566 1123.5785 652.4615 1500.7055 671.9315 500.558 558.887 1054.4215 1045.4 969.261 1251.4645 850.008 1804.5505 2121.2185 727.3035 469.1845 888.8545 809.5895 690.706 0 0 2068.910631 0 1117.5005 0 0 1773.3415 1275.149 498.5995 0 2247.207337 1557.003 2610.6745 320.7425 0 894.4135 0 783.853 464.768 1265.834 585.901 1528.7095 1626.46 395.0775 Myristic M+7 42.315 0 157.299 81.101 234.098 87.368 85.932 144.5895 230.2805 0 223.751 0 70.308 153.0795 677.462 0 88.9385 0 154.6695 203.0365 0 0 0 0 0 0 0 143.6085 0 0 0 175.6275 0 441.0965 0 0 0 118.214 88.272 84.6975 0 0 209.4965 271.0395 0 Myristic M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+12 1564.2535 437.405 1314.178182 732.9319385 1337.619 953.7141 1833.520006 1426.480135 3125.724 1552.69156 1165.168275 1674.497818 872.5866439 2859.8175 4688.405046 1427.642833 862.6184355 6097.327286 1056.566917 673.6436155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic M+14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic-D27 ISTD 1097748.693 652403.8145 973642.1955 792345.852 838086.6945 1026016.065 1089846.466 823513.054 1088336.849 1127749.876 749038.1435 937241.981 509598.361 858654.486 1063803.286 1144885.713 831456.686 1119795.15 1015642.011 887243.6305 732633.657 748085.775 970466.2495 890786.4375 911515.7185 987127.334 923403.1805 910612.585 1143697.441 962712.485 682127.0455 907172.328 601930.466 732683.0135 867496.138 757750.8805 868313.7815 616488.825 900628.911 982473.694 1075004.532 857748.642 1166827.861 829675.4955 1108222.993 n-acetyl aspartic acid M+0 2115403.95 220126.9299 696944.8843 435080.2595 1457751.557 194536.0425 549856.4301 222545.7116 379195.4025 488268.7071 481105.3871 873154.0281 546212.784 1311466.587 1710329.578 384129.1254 224699.8616 671969.4893 383785.6567 328668.0538 1275537.018 389170.278 632110.6615 222443.2434 932303.275 129594.4951 162312.4068 324708.4582 203852.083 188131.197 318083.1927 764201.43 458550.1063 1003021.247 290236.9965 197222.4542 312345.895 177853.9619 211610.64 315513.3511 413975.8995 234896.8698 475677.6706 563385.7447 224229.5692 n-acetyl aspartic acid M+1 559072.776 55727.39367 183436.7955 111030.1965 385769.9985 48438.39842 141796.3665 59372.507 100540.689 124873.7845 125060.623 226324.2735 143336.4345 335774.6056 443841.1262 101535.659 56338.14572 174095.61 102223.1775 87143.6005 331147.9634 102060.918 168436.469 57300.68574 250433.47 33120.10569 43662.052 85160.23848 54665.66033 46650.79437 85232.01325 202497.2521 125886.8717 256137.1982 78304.566 51099.57971 81234.74582 46534.26433 56781.121 83192.7175 107885.0422 62510.72153 127450.4407 144250.7542 55733.1733 n-acetyl aspartic acid M+2 240968.8294 23446.47102 81238.6255 48466.511 157034.2111 23251.804 63521.51 25729.63622 44783.76462 51699.60634 50430.89398 96157.80997 62062.08 143255.0493 187032.001 43735.89405 26467.047 74986.511 42595.33255 34269.39 141248.3619 39638.87018 69705.39787 25369.9835 102147.87 13867.33441 18795.1543 35379.05854 24031.919 20240.079 34545.3699 79423.15587 48555.43794 108592.7666 31430.68 22728.3835 36097.8145 21272.66465 23299.15111 35358.923 45944.68491 25962.48984 53498.949 58052.4045 23583.53804 n-acetyl aspartic acid M+3 40907.89599 4521.8045 13739.1487 8575.411141 27774.958 4329.9335 11426.9945 4310.452053 8716.4105 8864.159166 10780.883 16392.0322 11331.224 25875.37908 31192.158 8102.2735 4786.809 13532.6135 8171.6995 6419.2795 27100.7495 8130.124 12842.74268 5035.326084 18283.3375 2960.3325 2984.245486 6174.7975 4554.443 3674.4725 5578.3035 15981.0155 10139.743 19273.04 5886.583 4710.6975 6076.92 4031.2025 4482.893062 5338.939892 8785.3005 4736.517 10682.716 11868.5035 4438.7815 n-acetyl aspartic acid M+4 10231.038 939.873 3610.363 1772.3195 5321.002 979.0435 3042.4335 1241.0245 2032.757 1813.647 2418.755 4041.936 2396.6225 5958.675 6204.575968 1663.832 951.839 3294.5295 1986.588 1183.248 16826.61768 5368.903 9437.946816 4519.2575 3177 1835.4325 1953.7085 4272.092 2865.511678 917.775 2887.920272 8490.7435 5177.5035 9741.835349 980.4665 1696.334 3052.4355 1897.676713 2532.3755 1331.177 4172.818 2527.37 4547.3955 6957.012 811.9825 n-acetyl aspartic acid M+5 1531.8565 93.744 594.061 249.93 715.448 98.3565 426.5705 42.68472757 299.661 145.4985 245.9415 566.3725 196.072 732.8985 987.09 406.8935 0 603.8975 177.8275 112.6386356 4084.9715 1388.1965 2176.9865 871.375 293.5565 224.715 414.666 856.024 517.7385 0 478.0595 1858.4205 835.1145 2162.2995 3811.103 395.6725 623.7165 453.327 408.0045 151.7345 774.386 256.2425 794.9075 974.004 101.9805 n-acetyl aspartic acid M+6 265.686 0 112.681 0 150.4705 0 168.014 0 0 0 50.28524473 0 0 0 0 0 0 0 0 0 3008.476 743.485 1672.513 676.8205 0 141.9905 215.335 490.615 412.1295 679.368 311.4355 1071.8695 414.929 1293.962 0 183.667 483.078 328.941 178.5445295 0 273.3865 286.925 287.5685 491.3795 0 N-acetylAspartic (3TBDMS) M+0 1056679.362 275539.0985 1012183.636 2301536.05 530466.8475 302248.456 207523.8805 346580.8334 289017.4174 360159.0905 2930991.877 2246067.632 2702425.337 2809557.987 1367876.157 203603.0105 287312.7334 320912.1514 182889.452 526737.3215 676450.5326 1458622.398 4249241.16 2580573.953 1377189.173 207233.7476 338017.789 225387.342 259328.006 589276.2076 2855679.968 4726612.868 2338767.543 3538743.087 4384473.601 294414.2146 152525.184 314909.014 513365.2111 535049.4785 3635895.768 1663604.594 3752570.522 2056124.099 3497613.199 N-acetylAspartic (3TBDMS) M+1 404464.9755 103733.8335 379482.812 883814.547 201036.787 114592.9025 79450.862 129729.085 109918.6355 137350.8195 1124612.819 847383.4678 1045532.433 1078205.265 519363.194 75308.8765 109658.302 122338.5435 68415.188 201030.8535 259875.7576 553563.7199 1654612.016 993624.691 523860.2135 77728.40077 127764.477 84189.19375 95770.9105 220990.4672 1100237.117 1834864.284 897376.2715 1381359.009 1711434.28 112810.467 55559.92983 115743.2553 195926.7931 202336.299 1406707.419 634740.753 1448079.99 789183.0425 1359920.247 N-acetylAspartic (3TBDMS) M+2 192731.4625 49775.4255 186678.0655 434473.4865 93719.953 57543.815 38750.177 61609.993 53749.5355 61948.7935 556272.3075 412958.9885 507723.668 516803.993 242362.1975 37021.0175 54257.7615 58645.1905 34215.2535 93291.4185 122979.8545 261504.624 796119.1915 479894.1876 235491.243 36765.456 60465.479 39936.952 46909.9355 102901.4675 511611.6042 867397.3661 421819.089 641699.8895 806372.5791 52062.91 26552.00952 55517.5015 92683.759 92835.298 670685.717 296396.306 690383.4255 371648.636 627971.1435 N-acetylAspartic (3TBDMS) M+3 49040.6535 12791.1995 48542.73 107735.2245 23107.439 14800.899 10228.1805 15786.796 13018.926 15791.0205 141854.258 103125.0425 131001.856 130938.732 61048.4265 9833.014 13515.864 15841.074 8899.6915 24278.428 31478.021 67771.168 207006.5875 124763.4515 60325.882 9696.561 15228.1625 10324.377 12325.629 26156.231 131480.195 223635.9975 106207.531 166997.619 202257.2275 13471.545 6649.954 14465.555 22776.395 22786.679 169161.1495 75168.1785 175606.615 93337.063 155759.6085 N-acetylAspartic (3TBDMS) M+4 12817.492 3441.552 13138.124 28131.4735 5935.1965 3915.114 2718.0925 4386.481 3541.157 3914.125 36173.892 26665.874 33796.063 33394.1125 14436.793 2621.6425 3745.285 4003.847 2323.4165 5778.673 14678.1555 33031.9365 103822.201 66607.021 13986.65 3959.866 6716.7405 4166.2595 6033.041 6599.5495 49009.244 90579.588 41695.5465 61780.199 47566.879 4436.2255 2659.6155 6266.989 8881.947 6046.904 64579.8965 28723.6875 67983.446 37162.086 38881.145 N-acetylAspartic (3TBDMS) M+5 2552.666 648.1015 2414.4385 6006.8765 1141.4455 662.338 465.3485 718.857 725.686 679.899 6869.7925 4722.0335 6506.1005 6444.613 2832.2 423.9965 446.4035 824 506.942 877.3445 4346.1245 9409.5505 28391.7235 18716.4275 2434.0765 1017.6515 1737.101 1350.1215 1593.6695 1147.5345 12201.932 22210.64 10311.373 15183.5715 8950.3455 1154.228 618.777 1551.675 1987.2445 1018.446 14769.524 7060.6305 15823.385 9379.6 7000.865 N-acetylAspartic (3TBDMS) M+6 489.4 73.024 352.16 1107.3235 79.4895 180.1105 0 127.3975 0 0 1088.6495 1035.429 1358.31 1085.384 359.8755 0 0 224.728 0 46.872 2166.798 5242.698 15807.8215 11049.5835 446.617 464.3715 854.964 483.282 1006.8945 124.206 5798.3125 10338.023 4506.398 6487.6835 1584.4655 424.9435 372.9145 832.2325 988.8025 0 5988.8815 2777.775 6460.16 3719.062 1031.0745 Niacinamide (179, 136, 221) 18943.876 2875.561 10092.847 8402.6665 7847.068 12025.3245 17289.7185 11649.058 11766.7635 17412.71875 11965.444 12165.8 9874.3735 12733.199 32243.80546 11313.4725 6902.278 46308.4645 8585.512 10539.106 9134.8205 9879.442 12213.5345 8776.177 24847.43445 6317.2085 10040.4435 8571.776 10537.781 14012.89 6693.7535 8659.298347 7411.1745 10618.7515 16335.674 5980.3575 6293.16 6726.7965 8230.945 19513.7545 20168.889 9168.9065 32575.284 17671.3335 20395.431 Niacinamide M+1 2678.0165 366.041 1585.995 1308.3255 1122.5045 1768.094 2626.4365 1686.7615 1978.859 2692.584 1703.114 2263.6135 1361.838 1850.847 5314.7945 1927.5045 985.2095 7017.675 1124.0565 1200.4055 1422.7905 1547.7235 1845.947 1351.8445 3897.317 999.43 1502.8885 960.795 1410.7255 2099.139 734.646 1650.011 1030.353 1744.314 2213.9825 776.81 975.482 929.708 684.1815 3310.4145 3233.9405 1547.316 4559.1215 2473.523 3262.707 Niacinamide M+2 765.8365 56.398 581.369 345.792 310.0085 608.0875 850.4325 526.2555 947.9475 1188.988 490.6025 583.931 330.8815 683.7025 1615.2895 547.074 142.354 2253.6095 465.4865 646.542 244.297 223.922 859.5535 216.859 1398.41 322.4 375.2235 317.94 447.203 596.3425 188.908 133.183 193.465 528.492 936.59 126.406 127.7185 123.4985 209.4005 817.0805 1128.7025 454.373 1752.036 740.915 912.4405 Niacinamide M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Niacinamide M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Niacinamide M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Niacinamide M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M0 19099.24488 9266.6115 13776.15364 14554.64196 17158.67997 41071.50528 43035.2115 28424.5355 31809.28943 24725.0055 15159.91051 24386.741 10361.59025 17941.4956 20649.94192 27261.24718 12480.34271 27608.2605 14636.90789 17669.91215 6249.080482 7581.308637 14067.08811 7936.777913 9679.3905 21547.66978 34868.00623 28642.74446 29023.69669 18099.29816 13555.57128 20471.03352 12935.156 13793.27194 18013.48193 13798.44759 12845.13322 10976.3885 14153.94033 28224.7895 70928.46742 28274.941 66721.856 64340.83367 65319.2846 Oleic Acid M1 4535.631195 1869.222498 4160.479 3207.531677 5128.0388 12326.36796 10923.71363 6713.234013 9247.229571 6561.812017 4158.8665 6103.0735 2274.648881 5155.836947 6013.678333 6631.469 3092.040338 6433.730164 3473.797798 4438.479067 2278.8685 1606.070119 3964.063788 2750.716167 3265.18629 6590.292 8951.41726 9464.224 9563.6193 5444.4041 3248.606936 5810.884 3228.8395 3952.266048 4320.071492 4070.149538 3078.142598 2917.9465 4550.369333 8300.0745 19217.1615 6663.893332 19156.35579 15681.58431 18152.25748 Oleic Acid M2 934.8483248 926.8197427 847.0805 345.188412 816.9042565 3856.031333 2402.606344 1592.5135 2451.046605 1690.805586 1034.0825 1482.087667 700.539 695.420273 1890.9645 1902.986 999.5832482 1985.518686 1686.2605 1401.4075 546.9675 510.737 1274.585 499.9645 508.8465 1116.169679 2361.3926 2125.1835 2220.2505 1325.529157 820.7073832 1495.989804 1194.001139 1572.93 1977.846 1219.480421 887.2496667 250.78975 1041.55575 1753.865722 4576.972171 1073.246483 5612.099835 4756.4475 4798.407958 Oleic Acid M3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898.4542097 0 1299.891 1048.332903 1060.4995 Oleic Acid M4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M5 202.923 0 0 120.435 1602.156467 0 0 0 246.8005 20759.61083 186.893 2446.456 0 610.6415 4119.546875 185.345 153.9615 0 92.519 2776.4115 2819.605969 1057.667077 3121.629511 1530.37813 4976.429649 171.406 117.6295 659.459 953.1655 1419.35363 1038.0235 784.094 1427.970971 1660.689263 1913.855196 1034.19673 1556.001765 1531.7 802.9614286 1365.5385 119.4585 658.1702305 278.1075 783.8492439 83.328 Oleic Acid M6 72.321 0 0 0 708.2325 0 0 0 0 6321.084429 79.8035 857.9345 0 112.9485 905.953 88.2685 0 0 0 764.3255 857.277 332.429 897.1660493 535.042 1543.611 0 0 142.7 154.3625 581.976 262.1225 252.2 318.531 553.26 593.3275 416.5325 520.188 472.259 113.5995 600.9115 0 174.579 120.8785 171.6375 0 Oleic Acid M7 88.6165 0 214.907 0 261.491 292.8445 127.9975 192.1145 415.4005 2840.4145 0 423.88425 0 384.988 706.054 215.9335 74.9295 214.7175 0 377.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M9 136.4385 0 164.3775 0 0 0 0 0 104.4855 0 0 390.5565 0 783.1175 0 278.5185 0 542.6345 87.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M11 2877.576031 356.316 2495.053366 1083.84047 98.778 649.354 605.6335523 736.6682927 2867.62475 247.5685 2151.346 4228.684 1346.374 11261.24535 0 4076.917028 1642.114 5008.107 2102.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M12 648.6845 0 596.0295 306.1225 0 0 69.3315 145.5855 627.5175 0 505.0475 961.785 69.112 2495.173325 0 922.9705 308.1095 1226.3695 246.538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M13 394.3665 0 265.335 0 0 0 0 0 452.632 266.7285 171.9605 712.291 67.3785 1380.5405 0 632.325 100.905 558.2415 89.9175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M14 84.63 0 232.556 87.305 0 0 0 83.979 0 161.696 0 196.04 0 514.2505 0 140.69 0 275.6175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M15 113.925 0 0 0 0 0 0 0 0 473.9655 0 107.906 0 0 0 90.1635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic Acid M18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+0 2 38538.808 13662.29863 22759.6705 26203.1153 27717.4995 24893.914 30623.993 19830.6035 20501.79383 15249.725 13301.84483 18021.878 9803.233949 15982.406 18176.73933 12769.55984 9425.4895 15770.04886 8163.565 10508.65608 7582.757333 8698.3425 19851.5395 10515.28407 13671.0015 14438.52617 19504.99966 17880.4915 19694.74671 11184.69614 12045.969 18465.87367 10941.2768 15033.7405 19017.642 8912.698299 8873.883 5536.129496 8438.5225 13818.87521 106576.4305 31052.86543 103086.747 91840.678 103372.993 Oleic M+1 -2 15647.94026 5833.4665 7774.416136 11026.66364 12669.13486 10612.6037 14655.53448 8645.042 11963.13867 12451.00902 7344.9585 11804.96675 6057.2675 11820.11187 11737.86983 11722.13107 6678.1258 13780.9872 7011.757877 7758.795162 7627.116094 6563.658906 11129.79096 6901.671 9654.492 6294.259167 8162.8915 9722.44675 8880.2065 7803.2365 5350.426 8792.0556 6206.5 5831.646164 9543.852643 6277.6577 7588.764805 6853.551533 6382.8475 10879.9475 31298.8387 12118.925 31477.145 31169.554 31262.57575 Oleic M+2 2 5256.358802 1207.21336 1841.975133 2981.663275 4055.514 2280.130019 3901.7445 2571.92233 3630.991 3810.2165 1935.993989 3583.520447 1894.0385 2795.654204 2878.076 3566.261429 1770.68107 3939.880783 1585.982 1722.95762 1605.212925 2625.421521 2816.098224 1902.841724 2225.018 1918.46252 1480.327267 1687.957 1686.3565 1585.656697 1403.9515 1993.9586 1994.704475 2259.853167 2621.518 2043.7865 2316.949178 1434.872999 1427.098159 2525.0315 8675.615208 3081.66136 8112.9235 7110.5795 7173.2498 Oleic M+3 2 1365.003 599.601 1110.4615 975.1514504 877.8955 800.1296935 1163.709711 762.8858986 889.0856912 1327.484989 702.4525 1245.790027 705.0935 933.82606 912.6855278 1348.436 582.593774 1330.259 394.97 725.9078746 792.8505 954.7215 923.56645 914.829 667.971691 400.9585 0 821.0000038 645.1281458 576.0675 352.9685 619.9659757 563.5375 570.351 1009.565 706.57 927.3685834 724.4935 339.5542489 876.0407259 1943.208847 807.4914561 1420.1295 1800.211703 1559.674946 Oleic M+4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+5 2 0 0 0 0 0 0 0 0 0 12822.4805 0 1571.416607 0 0 1528.607393 0 0 0 0 1162.929263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+6 2 0 0 0 0 0 0 0 0 0 3230.539155 0 507.4105 0 0 1020.962 0 0 0 0 344.3135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+7 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+8 2 0 0 0 0 0 288.9515 0 0 549.6605 0 0 367.3675 90.893 352.721 0 225.4185 150.7685 370.9635 233.1165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+9 2 0 0 0 0 0 0 0 0 368.321 0 0 0 0 490.17 0 543.5415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+11 2 1092.7185 0 1631.6975 987.353 47.922 391.2115 818.5678376 540.655 1198.853939 160.8248036 1249.669177 2504.556493 727.0898892 5480.155778 0 1876.515545 1088.363 3082.9585 1577.2595 0 0 0 102.3 0 0 0 0 0 0 72.3155 0 85.0085 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.3745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+13 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+15 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic M+16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 750.54326 681.3842 706.2247333 0 3982.695633 4619.964401 3656.606873 4199.645571 4752.3532 92.512 1740.276883 1929.686036 1305.286984 1699.066684 2763.122969 1125.140616 2349.844287 2197.638 2247.021617 3661.767021 2759.482643 3937.605702 3677.903167 3836.0935 Oleic M+17 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.805 354.0295 456.493 354.252 351.5 1205.2695 130.28 1262.4135 1910.1375 1833.3855 243.2425 731.7825 586.2105 152.385 375.778 860.99 150.788 946.9325 1015.4195 967.278 1206.2545 619.7977685 1370.660417 1248.5925 1042.037547 Oleic M+18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine (474,417) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670.492 449.4125 689.037 653.369 660.637 334.395 440.2285 431.504 258.661 464.96 202.881 291.8565 393.4465 171.304 322.443 533.5495 904.5795 530.9815 282.6805 698.258 484.298 392.314 587.6405 800.975 363.7675 Ornithine M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxaloacetic (332,374) 464.8295 0 560.2705 0 204.856 127.8154107 239.169 107.1425 119.7890806 353.5945 160.859 0 0 439.545 215.9795 234.7955 77.1435 1811.763 180.0015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxaloacetic m+1 0 0 107.1395 0 0 0 0 0 0 0 0 0 0 0 0 83.328 0 155.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxaloacetic m+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxaloacetic m+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.3625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxaloacetic m+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic M+0 108639.3805 58442.32472 69675.73934 98662.169 123752.7476 122971.8863 133732.413 82185.92633 94970.9862 88222.40249 78271.7045 77434.10676 51507.2235 97137.1665 125045.758 96455.09528 61229.388 101990.9367 60109.24707 76722.80743 62729.235 71551.9835 70716.18975 79018.67907 63502.48053 102952.586 100024.5526 83491.10837 112521.7177 71584.59091 83562.8785 103157.0858 64741.4235 77315.78879 106972.1382 79463.21964 80088.9895 68435.3835 80077.08531 92093.691 165668.2998 141395.2325 189232.0729 195329.1212 198333.2855 Palmitic M+1 30351.5575 14472.9295 18452.39171 25245.1705 33126.7855 30827.754 34771.63422 21364.101 25889.26 22817.12763 21495.7685 18484.21408 15008.7735 26371.09383 33402.535 26787.505 16554.1005 26609.68375 16660.079 21540.1815 15953.815 18171.4565 17015.1865 20438.43454 17111.62081 25525.23428 24785.3775 21309.989 27625.20715 18816.8995 21893.69977 27208.68836 16012.0985 20243.4485 29247.15 19979.1065 21003.4825 17700.63346 20261.33711 24130.46646 41552.8335 34765.8765 47925.399 49522.0373 49799.0195 Palmitic M+2 29443.81 11995.354 15317.40132 20515.18612 22593.31783 14454.72396 19234.045 13975.31833 13958.883 18872.07607 20630.8655 23693.848 16453.41095 26778.16922 41596.47328 28395.002 13723.36674 37928.401 18106.486 20062.3745 20528.74365 17779.46389 25187.2815 27736.7445 17600.66758 14306.30229 11557.49065 14382.669 18068.24875 11447.18334 17270.74363 30009.7643 11767.1396 23978.6352 33285.7251 14069.50613 18627.45933 19781.53852 14613.94786 19385.63386 12335.7575 9865.058681 14918.214 13208.1615 14136.71388 Palmitic M+3 6979.436233 2635.112 3908.272354 5892.061509 6150.519641 4184.959 5235.885931 3501.6375 3453.054152 4357.0575 4922.705096 6180.028121 4556.316836 7749.408103 12071.9957 7151.384611 4558.20744 10115.21874 5087.422 4944.986753 5854.792 9304.4765 4180.049868 8996.0225 4988.723031 3102.4315 2817.7425 3182.1585 2354.554137 3457.3355 5141.4585 6141.793405 3647.708401 7240.154 8108.632061 4181.7495 4847.701 5775.1055 2250.093183 5328.8925 2405.609775 1805.332 1735.069841 2801.4865 1801.657057 Palmitic M+4 4008.935 944.137 1911.545366 2739.25724 2606.646 1651.6015 1901.802 1185.366 1292.6 1521.225817 2373.368128 2685.439817 2145.928 3553.628452 5448.7005 3672.107 1930.324 4556.1175 2287.828 2461.17 2119.122 3172.879 3017.2255 3758.814 2463.8165 1149.955 729.966 781.861 1299.167 1323.611 2425.761 3677.1295 2230.5975 2835.0805 3693.9705 2122.5655 2241.4575 2484.08 1654.8375 2358.5045 0 0 0 0 0 Palmitic M+5 1087.325 182.3805 565.476 1002.7795 789.783 401.618 589.502 328.5475 359.2965 576.8625 638.281 1021.0415 818.952 1130.266 1766.481 1325.409 613.017 1707.565 791.1645 681.013 180.7615 1308.256 1403.2195 1945.2065 859.2395 222.112 182.666 312.7205 689.475 496.96 928.933 1560.3155 687.1615 1336.989 1354.692 462.718 767.2715 930.4215 452.1735 699.02 0 0 0 0 0 Palmitic M+6 426.344 179.4665 400.841 343.3055 290.7785 125.774 185.34 110.112 169.754 122.451 463.4635 806.2275 234.546 707.0925 525.457 600.7885 157.6195 622.634 279.6855 325.617 2011.907 2082.1815 2948.328 3201.915 277.8735 737.581 627.972 738.258 727.62 69.764 2193.5965 3435.7495 2185.68 2578.255 448.8205 1178.634 1405.4975 1733.504 1462.004 347.347 0 0 0 0 0 Palmitic M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602.136 261.755 0 0 0 0 0 0 Palmitic M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic M+10 102.5855 0 0 91.4655 0 0 102.858 0 140.0225 0 140.034 87.9435 0 334.52 0 77.1435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic M+12 548.2305 0 216.0215 389.7545 238.413 161.1985 266.398 156.293 222.101 353.954 272.844 367.926034 274.3165 516.8035 541.9995 308.45 277.174 662.6315 409.363 141.7285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic M+13 3709.4585 1198.1455 1559.93 3122.6135 2789.984 1534.0415 1833.4795 1534.343 1296.148 2313.667 2741.133 3186.5165 2379.088 4309.414192 6065.112 4204.21 2057.112 5772.2925 2226.798 2599.5555 2388.5115 3695.831 3812.334 4193.767 2302.3795 1040.959 993.812 1324.401 1509.984 1329.756 2289.9445 3465.2085 2276.261 3191.5235 4348.43 1758.3975 2373.49 2113.6175 1510.948 1989.206 1230.016 120.5505 266.063 100.254 129.9275 Palmitic M+14 2500.6809 1069.183 2594.996218 1825.928594 1808.3065 1512.8655 1624.092213 787.364 1403.557829 1655.721863 2314.635 1842.705649 1421.532918 2831.439795 4250.526147 3037.028486 1442.331383 3189.548528 2579.234 1985.427708 1956.5725 2949.476 3149.521 2589.35158 1681.846683 809.539 925.9815 822.548 1691.9765 1329.731 2252.259279 2906.961694 2065.3775 2474.160933 3253.189702 1605.877 1898.3545 2198.1255 1671.6095 1975.0169 0 0 642.626 435.204 0 Palmitic M+15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40515.19136 86581.064 262757.9992 155376.2197 84800.02773 12458.511 20459.221 13065.821 16096.469 35376.5065 174943.3785 287016.0622 141480.8515 220533.8545 258676.079 16746.035 644.2395 18337.698 30183.2215 31926.9105 228904.299 101626.4055 229055.858 131220.125 211084.6395 Palmitic M+16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine (336,308) 76937.463 18359.4935 55767.9475 60819.071 48688.32 83756.3215 109250.95 84987.8435 113649.9005 147878.804 114420.342 131117.1185 98639.613 157527.7065 125147.847 111674.898 79540.2245 154897.132 91610.0145 114991.684 35767.7095 34149.071 58272.5405 45190.837 53450.997 39382.1665 47511.776 49579.2285 50468.32 78857.934 57125.9855 82864.8325 57837.435 79935.6525 109861.146 52463.8575 50021.031 56410.237 65995.769 91998.6725 18110.1525 12169.803 20816.125 17274.0705 18004.183 Phenylalanine M+1 23948.533 5244.7975 16627.388 17346.3575 14154.4425 24914.8215 32962.4365 25416.3485 32661.972 42772.4015 33753.897 38080.1605 29322.1445 47261.698 35867.707 31551.335 23738.0045 45890.8725 26493.3055 33915.5985 9931.4745 10523.8615 16973.939 13351.9705 14266.638 11275.3425 14226.5145 14321.6065 14385.8065 23229.626 16591.543 24653.9825 17268.3625 22279.8575 31940.5765 14950.304 15460.008 16410.2705 18802.138 27502.1025 5459.598 3476.059 6359.9045 5525.3175 5594.611 Phenylalanine M+2 8131.0335 2065.958 6098.5555 6694.709 5197.43 8887.7205 12050.6745 9858.091 12868.4105 16859.8295 12498.0035 14902.827 9940.8185 17537.21 14556.87 12775.318 9028.731 17263.8975 10170.4055 12150.503 4067.926 3744.074 6516.96 5087.222 6344.288 4471.3315 5465.449 5399.1185 5510.96 9044.2855 6573.9625 9145.218 6435.1215 8971.1055 11615.839 6119.475 5778.662 6811.8265 7610.3085 10684.1305 2473.476 1443.694 2211.9165 1977.7015 2065.914 Phenylalanine M+3 1726.929 323.4045 1219.3355 1266.9 1126.212 1864.9225 2651.9985 1772.661 2415.6715 3247.3915 2643.201 3015.1055 1986.5415 3498.788 2976.256 2575.653 1550.228 3324.185 2288.053 2760.0265 739.61 688.7575 1364.8415 1155.892 1324.881 695.076 952.02 957.1565 1237.8035 1902.123 1095.5485 1623.3055 1389.9705 1659.3045 2059.22 1066.659 1060.8065 1257.652 1297.782 1834.1075 388.6055 227.6375 276.0965 381.145 397.5395 Phenylalanine M+4 355.351 0 309.9355 175.9275 176.9223057 155.655 590.1565 341.9975 390.988 547.131 169.9825 551.641 363.688 512.8855 414.53 353.7515 230.983 653.8385 273.5665 503.053 127.14 0 201.916 143.6485 421.407 120.242 95.1015 365.6175 144.1965 164.4455 192.696 275.167 116.529 263.7795 372.1965 0 115.281 204.4995 162.2265 337.327 0 0 0 0 0 Phenylalanine M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75.9 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoenolpyruvic (453,495) 230.3911315 0 0 284.167 3933.2345 0 227.3615 33.7001354 205.5445 4926.2135 0 265.774 0 0 3751.962 149.5625 165.153 329.4165 76.234 5283.8365 5030.067 5952.198 7546.417 6268.4995 5154.8695 6044.3425 5042.528 5251.3965 3886.3025 4411.92 2476.601 4280.19 2583.465 3458.55 3459.131 4885.938 4492.2155 5477.1795 5453.638 3207.576 5017.781 3058.7275 5249.038 4601.8645 5402.165 Phosphoenolpyruvic m+1 0 0 0 0 1380.632 0 0 0 0 1620.74 0 74.926 0 0 1462.763 0 0 134.9303361 0 1856.9595 1650.72 1771.539 2358.689 2106.439 1667.718 1924.638 1510.666 1704.3385 1395.8565 1466.7495 915.945 1181.1175 928.6025 1051.713 1032.9875 1841.8595 2131.7475 1809.0365 1566.1585 1462.747 1856.232 1118.7855 1726.636 1301.3675 2005.219 Phosphoenolpyruvic m+2 0 0 0 0 580.706 0 84.63 0 0 929.19 0 0 0 0 659.705 0 93.4905 111.492 0 859.439 583.174 1130.003 1148.358 922.331 886.824 1259.9305 765.0855 729.236 715.555 520.134 319.521 882.394 452.3015 600.2115 530.613 913.472 687.024 954.423 761.371 677.9835 918.0385 591.2005 884.538 830.3265 963.33 Phosphoenolpyruvic m+3 4212.2115 1065.088 2373.1145 3716.592 92.174 3920.102 4890.211 3026.647 4195.1325 86.325 1771.642 2280.2835 1440.74 2438.55 44.5935 5330.1195 3421.729 7971.692 4278.855 153.372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoserine (584,482) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoserine M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoserine M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoserine M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoserine M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Proline (286,258) 133120.269 31268.047 92498.258 167587.6015 84858.9495 133554.3385 182128.8825 112504.733 137192.987 291752.164 148655.4945 257452.427 149421.8425 255600.378 381112.461 341365.688 138946.6225 682843.9655 202587.288 408079.3005 95239.75 93935.8895 152507.2425 141721.4935 101225.2915 208636.7705 103338.345 87490.8965 94864.3285 89274.863 138079.8465 239125.811 194064.6645 203008.668 458402.269 155897.475 200417.826 172838.6765 162897.281 191949.5335 147823.901 139357.5085 191918.3505 134703.0945 265735.273 Proline M+1 33615.1385 7320.854 24111.1785 42927.9955 21368.712 32924.746 45534.9825 28264.8525 33615.1285 72211.0925 36445.866 63905.6725 36862.1865 62902.0845 96731.8885 84426.252 34396.1935 170910.7895 49598.5245 99963.37 24638.544 23856.4385 39313.6835 36522.1755 25827.772 52498.9215 27370.0975 22641.748 24094.6475 22902.9555 35239.8925 58176.815 49672.2235 52101.298 113597.093 39656.449 49874.5365 43027.1805 39237.13345 47964.2575 38682.9425 35619.801 49712.7165 34633.269 65132.7155 Proline M+2 15788.7205 3518.1095 11040.4545 20210.6815 8742.4655 13618.862 19499.8005 13077.7735 14276.8175 28130.8225 16854.4585 29226.5765 17764.9595 29064.348 36791.709 36648.7435 14583.2175 72347.2175 21950.7495 39560.548 9947.7805 10656.9995 18012.773 15318.533 10176.937 20763.244 10483.211 8600.184 9976.746 9117.8375 14369.7385 24053.0095 19462.59 22451.3105 46735.825 15385.4615 20778.7155 18760.996 16334.9125 18728.1095 16928.906 15104.574 21249.357 14853.815 27772.4815 Proline M+3 2418.5115 496.211 1678.211 3676.258 1636.4735 2416.6825 3828.5 2104.2045 2504.3985 4312.559 2844.4925 4338.9425 3584.0145 4481.256 6602.7115 6560.434 2136.5635 12965.017 3791.3065 6574.2815 4542.7405 4871.2795 8212.6955 7835.562 1398.5925 5470.4275 2512.7235 2550.89 2860.4105 32533.1435 4725.4685 9089.5375 6624.6175 8067.3995 7678.2585 3133.274 4350.786 4473.6635 3680.0625 3172.2325 8859.424 9040.4865 11914.534 8517.147 4211.2185 Proline M+4 752.5199642 0 304.706 917.9095 323.1328328 413.075 1000.7905 367.809 750.813 888.208 589.2395 1051.144 503.039 1295.1146 1223.774286 1245.91 622.873 2915.487279 994.3423265 1123.708 1953.324 2482.4645 3389.912 3191.549 6863.4115 2349.7505 1192.6595 1050.193 1191.65 345.5285 1855.0955 3777.211 2714.966 3043.7155 1198.107 1492.27 2228.76 1871.9255 1561.1245 654.9948846 2758.923 2935.893 3950.822 3139.435 950.707 Proline M+5 0 0 0 0 0 0 0 0 0 0 99.0395 181.4989114 123.762 229.7842591 178.892 302.9885 0 650.905 37.107 117.8945 20317.9695 21151.6965 36733.255 34082.5715 0 32700.997 16611.2455 14499.52 17062.5945 0 21614.1895 37279.109 28762.297 31171.8065 225.327 19564.748 25715.249 25783.6305 21497.5265 0 26441.674 25058.077 34985.062 26315.4985 0 Proline M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4515.204 3800.6115 7217.071 6430.1705 0 6655.4735 3295.275 2488.677 3058.027 0 3791.647 6518.4835 5800.673 6703.6135 0 3855.1125 5519.1055 5495.155 4400.7745 0 5302 4755.8965 7023.964 4735.6465 0 Propylene glycol 2TBDMS 247,189 ? 391.2365 39.3855 304.1705 740.928 68.08 1181.2405 491.8075 577.1345 541.7005 1042.3095 1335.672 682.6365 545.317 726.193 597.52 238.102 774.629 630.6045 426.336 781.6265 0 294.883 578.1915 788.7135 254.3335 792.6125 1007.6275 403.026 827.0105 1527.0445 1154.88 816.144 661.6355 652.695 2005.702 669.217 144.5735 726.2105 1227.381 1080.716 615.271 491.7155 834.393 577.2375 1325.7295 Propylene glycol M+1 0 0 0 0 0 194.713 98.452 87.5595 147.628 193.7315 282.9985 127.0358957 0 145.824 0 0 75.57 0 0 75.8925 0 0 98.952 0 0 77.845 141.6775 0 0 228.0705 161.2305 105.8415 0 0 296.138 88.9335 0 164.1525 0 224.6985 0 0 204.8095 0 277.2315 Propylene glycol M+2 0 0 0 0 0 0 0 0 0 93.093 93.806 0 0 0 0 0 0 0 0 0 0 0 83.7145 0 0 0 75.903 0 0 0 0 0 0 0 178.1465 0 0 0 116.584 153.0485 0 0 0 96.102 107.8415 Propylene glycol M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyroglutamic (300,272) 4848634.345 665289.1415 2213862.642 3504857.158 2004259.73 2466856.415 3572429.267 2692146.598 3078291.921 4126379.753 4358224.075 4928915.897 4004608.687 6706781.984 3115793.622 3310374.976 2665472.531 5651217.387 2451955.812 2833331.654 389772.0177 411403.3455 597598.7852 585972.6748 2329788.204 376770.1606 604287.3877 465156.0362 466758.5237 2422110.352 510858.3116 728894.9598 538750.401 643756.9571 3191488.054 394894.8458 386828.3734 486954.3113 612798.3737 2730048.528 540574.7347 302296.2956 700481.498 534378.9921 1562755.043 Pyroglutamic M+1 1243255.806 166324.212 557175.8425 899061.1448 502459.4267 620619.5062 913418.9799 685272.1863 785947.9215 1057466.804 1124889.428 1269063.907 1035954.034 1728109.975 788628.9459 828964.345 677948.4383 1454562.154 631424.2294 730195.4303 104137.156 109281.7485 157317.2375 156651.6686 596990.466 96152.405 152479.9955 120931.004 119382.5318 622271.1564 132692.335 187167.6954 139008.5614 168684.935 819528.646 100095.2787 97332.877 125291.2265 152883.7149 689910.6085 139413.8742 78957.183 184669.241 136638.1695 392000.767 Pyroglutamic M+2 623118.9729 86102.6645 282186.3826 459164.844 206036.0216 301577.0279 432966.3857 336183.6575 374922.0941 422736.0206 589482.8887 634835.7545 533922.9355 852334.83 322842.6075 398486.7061 315968.0673 684724.1683 292212.8601 296734.7635 50974.3625 51665.47193 79557.00825 81222.655 241824.946 41876.97013 65424.973 51931.26928 52580.8775 252634.1983 62134.4859 85073.63465 64970.04283 76613.71609 336914.3292 44084.058 41795.10286 54437.3945 66300.4365 285079.0671 60441.58516 35119.806 81947.9065 60346.2435 166494.5159 Pyroglutamic M+3 112028.4886 16222.024 53220.836 84600.118 33308.181 54222.9845 79186.0395 61640.182 68518.70748 72309.868 109888.979 117006.2355 97622.589 153625.567 54917.795 68995.9515 57517.707 121509.408 50782.1435 49329.95306 41597.0055 47180.1 73671.39 76628.5635 39842.264 22768.697 32341.4515 28261.883 31635.3235 42311.3925 52637.2975 75220.82647 52064.7185 65202.604 53985.884 20819.51929 20438.815 32804.333 35410.5525 47310.7155 30320.4955 18579.052 41500.8525 30569.448 27401.2745 Pyroglutamic M+4 29667.39255 4404.2945 15027.679 23132.172 6407.445 14259.5575 19697.231 16313.4445 17507.984 13025.481 31397.4415 31797.873 27331.808 39179.1505 9707.4795 16747.83726 13897.681 30183.332 11936.54704 9818.137752 22545.17882 23122.66071 37331.40587 42666.82105 7434.891867 14955.9698 22562.19129 19438.30589 22234.636 8071.548151 30922.7696 43491.82933 28902.95324 36633.1345 8949.540764 17142.64544 16945.85327 25651.41804 28238.83142 7829.054188 10780.22 6245.844442 15069.24419 11620.52213 5914.6095 Pyroglutamic M+5 4681.0465 759.8625 2451.9665 3654.229 766.5125 2590.339 3413.349 2464.3875 3027.6265 1380.3645 4501.76681 27501.2245 4501.605 6235.3125 1012.799 2520.0165 2043.4295 5079.85 2155.1695 1107.607 295007.6856 283456.5445 475983.3038 571683.8066 2045.2345 252828.5735 360918.8731 317839.6468 332350.2789 1554.0555 455195.0056 604626.8331 415462.7077 538032.9969 2123.549 291911.3683 296870.6301 454905.036 470093.4753 2213.642163 95554.528 63164.356 133252.855 103645.295 1258.56 Pyroglutamic M+6 1121.5905 0 543.9685 715.563 89.19454013 408.5205 792.101 566.716 625.9725 0 1119.353 5299.9515 994.1575 1412.6735 96.6735 669.211 350.1075 1044.7055 499.838 0 57968.1025 55355.0795 96288.8295 114202.1752 315.2785 49877.666 71890.217 63187.4915 64589.325 410.7135 91552.09155 120997.798 82882.572 108724.5105 352.115 57449.94061 57181.0432 92429.544 94331.7505 346.748 18667.159 12091.006 26998.019 20828.1325 197.6645 Pyruvic (174,115) 43198.4748 11629.5455 30379.22971 23479.95347 231330.1038 22155.12123 45036.31314 30334.46194 32618.75042 952560.1675 27372.72529 76740.80803 18099.73459 38320.50335 214666.6598 18018.74109 23104.91818 47449.82808 31063.56 374299.8832 402686.3912 214515.6379 697719.8397 254782.9084 273562.604 681814.014 1198980.126 1626599.155 741458.783 610957.1295 416485.5805 691369.6417 386948.5818 625675.5958 289098.0781 678095.7284 483079.4023 426695.581 1108505.98 442616.8576 299987.347 161233.2129 394446.3301 316305.0812 302664.6382 Pyruvic M+1 9323.354 2065.0065 7488.549 4734.953001 27927.39883 5314.1925 11466.44927 7867.3215 8219.257 116193.9395 5522.0065 14069.06175 4083.741 7770.3025 27065.50692 3343.0725 4715.4915 10808.36411 6239.0325 45840.57605 49230.97442 25700.60291 83862.58462 31535.97479 33317.9022 84278.77113 143986.9147 194922.0837 91984.849 73841.68965 51777.15067 85188.17581 47415.38747 76158.82131 37305.38925 81494.8339 57945.25394 51999.76126 134781.1907 52710.52977 37134.68409 19180.92795 47229.27891 36625.27443 35985.45578 Pyruvic M+2 9797.5665 1697.635 7106.4705 5030.7165 10362.6155 4970.9365 12302.16705 8195.6785 8504.6605 44303.7486 4827.884 8665.125 3263.7035 6795.7985 10479.393 1960.2105 4537.5085 10876.1915 5572.402 16560.48714 18283.5885 9788.4305 32098.42118 11998.3825 13597.6064 30548.71294 55395.39937 77899.02626 34281.34229 29122.24471 19079.14391 33607.0745 18298.83803 28283.59524 12363.90509 30333.46789 21418.70829 19717.748 52427.44867 18179.03212 14047.5435 7789.731 17527.23168 15532.4735 14191.9055 Pyruvic M+3 464691.9344 83610.17986 342884.3971 230377.7871 6084.354 279066.7843 680171.3073 441918.7933 384386.3348 3688.4635 205683.8074 269378.8468 167805.8197 280898.7073 850.5645 78136.45756 242242.3338 576012.5034 294288.3681 1373.205 2647.6695 1473.225 5576.1255 2258.5995 1221.638 4292.863 7509.954 10260.19797 5824.6485 2259.363 2804.0105 4575.9975 3177.619 4642.247 1110.1395 4649.599 2747.569 2123.0435 6556.7585 1556.3505 1411.647 663.7865 1799.0475 1248.6325 1165.5995 Serine (390,362) 787632.967 197661.889 454366.1025 1007096.026 412084.185 573465.653 814695.011 618177.189 603093.56 648785.2435 1159631 1027519.355 1114630.597 1350496.811 1245928.607 798143.1735 749873.412 1342275.282 638683.83 854032.5518 273474.276 474756.9535 685017.1025 645658.701 456337.947 283818.8235 298877.3105 297544.773 316300.0295 530947.9305 600395.7315 991804.9805 697684.696 632799.845 1462548.431 406211.6075 328461.446 448540.2355 466207.0055 759813.195 82944.286 93996.385 92547.8595 79400.619 98618.9835 Serine m+1 274184.194 69987.1735 159371.013 352490.503 139030.407 198130.2135 286033.4735 215536.6525 208583.8445 223264.252 405601.0435 362045.2685 391390.5525 467540.774 427224.372 278854.262 262380.582 472838.938 230074.0735 294979.38 95043.2625 161156.9595 235272.813 224736.3665 156607.705 97860.4315 103565.589 102508.5785 107426.3045 184823.184 207766.3545 351313.1 246160.7535 212574.588 507826.937 137441.3405 115090.249 156313.3815 155220.5145 264641.473 28838.4435 32920.005 32540.2955 27034.356 33445.276 Serine m+2 130570.725 31501.8975 76134.5855 167274.6355 64104.145 92375.1055 134851.669 100183.309 97991.2345 105321.9035 188635.2855 169520.3345 184627.802 220858.686 199026.1115 131281.088 120706.603 222945.88 103887.638 137576.592 45777.8155 75499.888 110974.2805 103657.1175 74723.629 45918.104 47655.125 47000.3205 50359.4595 85401.882 94269.714 165379.425 112599.084 98132.9525 233395.2835 64162.7015 51662.6465 73034.434 74793.999 122418.728 13719.224 15416.1765 15107.874 13150.073 15618.351 Serine m+3 66743.5515 16911.4865 38398.807 84926.8985 15029.229 45558.857 63805.641 47407.985 45007.865 23329.3155 65431.9375 59500.281 64369.63 75315.128 45430.388 54801.83 53607.421 93661.969 46896.4515 31534.9305 9864.4315 17220.7565 25306.523 22762.537 17379.239 10626.662 10831.48 10732.6875 11928.29 20448.0575 22454.966 37777.636 24967.41 23113.6465 54029.9495 15150.291 11386.5905 16943.6505 16637.869 27365.6155 3232.81 3339.5015 3570.212 3160.328 3531.034 Serine M+4 18896.705 4665.6865 11105.857 23129.643 3610.8105 12438.502 17504.277 12808.975 12628.59 6057.5305 17324.1625 15946.2495 16210.7335 20461.1835 11491.678 15184.7225 14095.514 26246.6895 12984.3475 8337.823 2205.749 4968.2865 5820.6715 5634.0815 4460.0455 2549.1095 2765.134 2941.7395 2802.1315 5067.981 5478.392 8925.372 6308.3515 5517.463 12460.1235 3660.684 2843.424 4452.612 3898.332 6371.679 725.3635 801.109 679.242 857.725 846.8145 Stearic M+0 341,129,383 71538.3058 47913.2055 56513.69999 60304.51224 77541.42733 86121.60495 97406.33437 66231.78585 75635.61587 80221.60808 62441.30832 59068.44249 42325.49592 67771.08727 72276.99017 68060.57544 54475.23403 70696.66836 54769.77687 67414.16614 43577.17806 57820.30194 53507.7665 59284.52124 50844.1542 78763.78548 75020.32947 64893.70513 78731.15105 67875.53373 53676.75442 57276.5468 48314.846 53675.92427 67981.6367 60763.09717 55431.32525 56264.39391 63329.36623 70704.57649 98009.09344 107025.0953 108218.3846 104641.5831 109359.8081 Stearic M+1 20792.15835 13458.1395 16599.8335 17278.44779 21398.38283 24076.827 27943.75218 18961.7315 21118.59685 23281.95818 15826.626 16905.44371 11593.23462 19455.835 20712.31013 18975.57974 14932.787 17878.6054 16102.31007 19729.3175 12495.674 16775.497 15736.47879 17366.416 14982.25761 21842.1165 20985.938 17706.23995 21262.4995 18797.95716 14686.6345 16290.33607 13611.4205 14561.0905 18608.614 16275.3905 16096.287 15934.3705 17328.3185 18757.5876 29056.927 30160.5365 30204.70444 30627.17582 31249.237 Stearic M+2 6243.362 3877.9115 4770.8935 4712.552443 6601.467 6916.760361 8461.791171 5186.880667 6231.126236 8248.964167 5374.7825 5714.093 3506.016 5040.250317 5744.455396 6781.651 5300.3355 5900.258107 5768.3935 5023.687857 3983.851 4269.641 4808.3935 5136.4115 4287.8835 6320.7015 5386.728188 5984.812 6309.7255 6383.4865 4396.49 4391.0685 3331.038 4532.026 5930.4045 5724.3175 5338.7995 4568.366889 5907.855 6461.8635 7820.3025 8930.7905 8503.6015 8629.572571 8757.7585 Stearic M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210.153 1625.1425 2170.499876 1808.7375 1561.276147 1133.459 864.2887022 0 1692.171 0 0 0 0 0 0 0 0 0 0 0 1558.7145 1405.4885 1641.193417 1628.321 1707.2815 Stearic M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+14 1427.611433 296.7875735 1429.32752 1270.934357 3884.0022 1657.56956 2276.019267 2231.0485 3945.580679 1279.0135 1006.630822 2306.20959 775.3019385 1687.484514 809.458 2379.147321 1198.950423 2055.164 3541.56383 1084.294819 1145.438333 548.4179 0 1987.142333 0 2289.544388 2052.093222 731.5170909 2846.572367 2105.642896 828.79978 3116.265118 1138.9385 644.5327523 1836.81935 1152.791502 660.9220714 1409.646175 1003.777297 512.7031667 2519.645344 1479.134294 2914.8735 0 2518.646079 Stearic M+15 636.6483077 72.261 351.1895 490.7435 1337.5515 0 676.2435438 1724.173 1529.683873 480.8281538 559.9672923 1385.149 340.3385 670.9705769 471.6780037 1029.741896 618.1395 1032.184881 1401.953 0 0 130.0095 0 0 0 1007.7365 1054.6365 644.578 1294.0265 1795.865215 0 1039.39 641.977 259.5445 760.2839722 709.7115 223.7805 486.8985 817.1825 0 1312.6995 972.9735 1320.862 0 1558.441 Stearic M+16 0 0 0 0 1021.956531 0 0 0 1531.42105 0 0 0 0 1303.566111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic M+18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Succinic (289,331) 39115.1455 7078.887 28370.164 23921.4695 21626.203 23783.053 30457.351 22122.6055 23593.0585 40168.0545 32307.324 36630.5465 28779.9855 48161.2905 50392.1495 19410.199 15409.2235 25287.5455 14039.864 25373.5615 11250.09 11039.9545 15850.585 15942.383 25150.685 8788.0365 13850.44 13158.1605 15697.078 32533.1435 17206.3925 23145.1955 15385.8185 22802.3355 37585.419 17883.554 14642.958 14622.8425 21064.535 37985.0195 7571.798 7916.886 7694.0165 5755.087 11886.6315 Succinic +1 8191.538643 1921.2425 8029.711 5936.5825 5543.0965 5811.701 7340.817 5932.4705 5809.7865 9965.1785 8767.612 8423.545 7039.5875 12493.44197 13221.65333 5635.8235 3725.6625 5849.41652 3652.5765 6870.275 3765.9415 2904.8255 5430.434 5470.738 6525.346 2453.2885 3047.864 3446.167 4456.1255 7848.993 4385.1795 6359.7795 4168.2975 5743.836 8943.066 5084.5355 3953.16 4051.334 5058.9305 9055.987 2573.8615 2078.297 2057.9185 1436.344 2923.6095 Succinic +2 8024.005 1210.1565 6361.1155 4745.074 2633.2845 4548.7575 5785.39 4361.4295 4936.379 4168.082 8384.978 8660.1905 7417.493 12219.776 5022.7985 3339.8355 2774.2745 4233.0785 2515.5115 2337.765 4622.816 4062.6265 6725.8075 7408.5745 2464.3915 2063.9425 2812.872 2797.6495 4272.5635 3072.736 4821.517 7041.609 3800.763 6327.645 2985.3435 3203.9915 2733.467 3281.7415 4185.83 4085.2495 1978.095633 2359.512 1332.237866 1559.427 1146.3845 Succinic +3 1879.723 297.655 1981.5135 1260.5135 371.7936731 685.31 1027.5905 891.7385 742.016 492.6015 1744.8925 1932.8035 1504.544 2625.09 987.517 685.092 303.8955 977.631 543.174 242.4975 1312.6585 1600.283 2241.726 2108.559 339.9955 486.0602602 1041.94 939.363 1617.1 370.976 1518.955 2317.8745 1388.235 1899.5375 579.29 1475.241782 1293.334 1469.725 1577.564 498.619 521.487 528.685 464.4524753 138.3375 0 Succinic +4 492.684 160.5435 266.029 123.112 0 151.683 382.937 0 227.6525 98.076 666.689 594.7635 492.63 710.3815 86.21970616 157.267 77.262 191.263 117.295 0 13397.671 12808.141 20113.735 20836.9065 0 11000.634 17373.9565 18716.6505 24114.828 0 20545.0825 24348.749 15198.654 22765.5305 0 19481.3255 16104.234 17418.5055 23196.8635 0 5224.5465 4046.5485 4094.067 2520.5405 0 Taurine 811196.9942 238559.7154 543242.7127 604576.5079 453905.9472 1639903.1 2581903.717 1615386.518 1831595.599 2277880.629 677748.1415 947619.4273 690333.9473 1208379.382 1458683.456 3643520.496 2864231.035 6853755.635 3096451.681 3965237.613 483103.9008 440665.5413 720328.093 568679.7773 592105.7219 1404075.251 1587245.671 1858934.101 1771259.838 1720159.545 652082.0064 1017942.608 584655.122 867682.4782 826462.2901 3006960.203 3226898.296 2637316.242 2853144.775 5069576.867 1314598.892 603124.9164 1271222.524 1111428.346 1165958.416 Taurine M+1 180095.0172 54539.526 122120.884 136694.2425 102274.6109 359126.2281 565770.5292 356022.7413 403057.6162 499895.1962 153971.3568 208270.1803 150260.4792 272122.3902 311564.1936 813999.607 658148.3986 1516308.269 701004.8772 891706.1269 97718.69481 112298.9969 177774.1232 138393.5069 129238.9879 342493.3513 386622.0468 465828.0292 439871.9896 403804.2143 137359.6424 241895.0982 146670.1006 213504.0482 204751.8407 638390.0809 763936.0117 561401.8603 602814.4968 1154258.356 301942.4699 139073.1874 311092.1523 254577.3233 267860.89 Taurine M+2 110799.2455 33437.51554 73057.63191 78720.46768 61034.3435 224998.5579 339180.9035 213864.3349 243490.6599 297499.626 93176.57412 129642.5316 92585.45771 166532.7068 196572.0157 500191.2779 397861.5003 951269.7641 430857.1629 533760.9961 60468.96237 69519.9896 108413.4807 87021.09445 79150.79575 207401.583 260405.5082 272775.5586 259521.2839 239979.8733 82690.73438 147664.5738 90666.43363 139014.3525 132706.1656 405226.2536 454970.876 366415.3552 392772.6182 739090.9974 171097.2047 90811.09023 172000.2149 156606.4924 157283.2854 Threonine (404,376) 37985.5075 14407.391 27930.1425 71587.933 24452.2805 131168.2735 92951.599 76070.533 64627.125 50057.702 55488.017 49383.057 50376.002 51977.6145 63620.801 45582.299 59346.861 57936.586 48013.2725 72117.392 14400.586 27562.396 35491.8195 38475.322 20796.72 52187.965 67321.3935 39422.834 59977.1995 55921.7385 35227.1425 68874.57 39460.353 29107.2035 101846.3095 39037.4645 23204.357 33610.354 38210.738 67118.2785 11345.4565 7544.007 11706.067 10003.783 12171.5945 Threonine M+1 13122.665 5064.499 9525.7995 23866.488 8545.568 43470.419 31603.8925 27097.094 22921.6985 17656.2875 18418.598 17547.7175 17311.7255 16421.8375 20635.0625 15579.582 20647.759 20914.9515 16932.034 24471.2395 4891.579 10061.374 11945.803 14120.713 6982.6145 18905.3535 23353.358 13706.8465 20502.75 19392.361 12727.195 25794.316 13162.9775 9854.1405 36233.3525 13314.3245 8092.5975 11430.28 12142.7565 21828.196 3688.5255 2841.669 4232.7045 3370.8685 4502.1785 Threonine M+2 6494.6315 2394.3945 5190.0385 11201.861 3992.5505 20738.895 14032.984 11938.085 9977.6755 8235.1885 8578.4195 8578.61 7834.9985 8278.5665 9989.352 7225.535 9163.636 8801.427 7434.703 12029.083 2207.303 4814.11 5752.4305 6666.9265 3287.129 7699.9435 9886.469 6223.8 10462.253 8683.7775 5916.5055 11256.19 6282.099 4638.979 18282.0735 5969.725 3784.801 5371.96 6125.0055 10071.248 2094.417 1182.236 2123.129 1600.559 1922.977 Threonine M+3 1349.048 541.8915 1137.546 2989.935 1001.647 5209.983 3430.6855 3175.275 2344.0185 1942.192 1993.0555 1805.6385 1809.525 1884.23 2466.0675 1779.6715 2306.4315 2090.432 1769.065 2880.103 298.3965 1230.382 1363.8095 1204.871 677.734 2268.4505 2591.122 1392.7525 2255.5555 2228.536 1543.6325 2501.3905 1549.9745 1037.918 3798.9145 1634.095 867.827 1114.495 1169.658 2128.4115 241.6065 236.4285 326.95 123.554 598.014 Threonine M+4 168.104 0 134.532 589.4295 182.3815 1265.9425 953.862 683.971 350.365 354.043 299.6485 396.0505 188.549 312.088 464.204 320.531 419.2825 367.902 281.154 694.955 0 232.186 69.3315 151.0835 0 416.8805 524.98 218.2015 433.923 367.9545 247.8205 708.98 383.409 201.8965 1025.378 364.0615 0 243.7995 158.9735 586.71 0 0 74.6035 0 0 Threonine M+5 0 0 0 0 0 204.1965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.2775 0 0 0 0 0 0 0 99.029 0 0 0 0 0 Thymine M+0 2 TBDMS 11440.63 9900.5775 19312.0805 23182.2555 3281.947 11606.178 11929.994 11108.6415 18295.47077 33304.4945 27376.9225 21536.256 21265.692 22852.1615 20606.45 16862.926 11468.2625 28075.3255 15116.207 18106.04 5150.9795 12544.843 12856.585 18323.8505 14208.4405 7404.103 11894.993 7139.9445 8166.9365 18387.5 12500.267 11323.0125 15821.1915 11556.9265 19497.263 5932.4925 4317.422 10202.4415 13960.7785 12358.03 11641.499 8825.375 17248.18178 13914.502 19174.571 Thymine M+1 2 TBDMS 2908.006 2614.224 5158.6415 5841.844 753.731 2645.5485 3122.0535 3008.411 5337.876 9145.9275 6528.046 5347.3455 5640.5065 5555.962 5005.8995 4153.0895 3044.6805 7499.3795 3565.12 5076.4335 1351.367 3053.431 2502.4605 4289.8565 3756.233 2223.905 3250.5025 1586.0645 1993.9765 5046.733 3436.4685 2559.684 3658.177 3126.863 4859.128 1217.1885 1304.595 2457.287 3834.7275 3669.2145 2721.11 1916.1385 4764.1695 3456.0785 4891.877 Thymine M+2 2 TBDMS 1434.412 1076.067 1798.358 2557.415 375.0545 1366.534 1069.5535 1409.6495 2208.331 3363.0755 2685.78 2017.0085 2002.7255 2470.708 2089.6215 1690.776 1271.0155 3035.709 1508.373 1974.485 642.182 1416.7965 1236.4915 1902.6515 1752.84 457.5215 1464.781 648.6745 946.0625 2118.5725 1415.078 905.2935 1412.5885 1304.665 1971.823 709.3565 451.644 1076.8185 1587.8045 1435.3955 1182.821 889.3185 1735.7885 912.2175 1792.472 Thymine M+3 2 TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thymine M+4 2 TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thymine M+5 2 TBDMS 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Typtophan 3TBDMS 489 531 244 813.0405 94.4515 817.4255 1177.363 359.857 4331.4165 5308.5165 3929.8205 4076.1725 2909.3865 954.263 1509.3695 838.6405 901.8475 1739.625 2566.3285 2543.113 3404.663 2333.398 2944.436 0 69.388 0 0 195.3655 748.9635 828.299 709.074 808.136 656.936 158.844 445.5505 211.6715 0 945.7 417.1305 229.597 336.1095 334.905 902.957 588.602 192.45 664.7005 384.717 554.6475 Tryptophan M+1 153.6915 0 219.12 387.2165 171.028 1955.084 2519.672 1927.691 1900.329 1072.421 251.7875 567.2545 160.6235 444.3075 845.283 1254.8 1119.802 1480.346 841.791 1332.848 0 0 176.4775 0 0 194.3875 403.4295 292.099 176.1725 237.4245 0 0 78.19 0 288.538 296.7425 141.0185 0 236.7725 219.2105 327.7655 0 304.564 88.2945 204.8525 Tryptophan M+2 0 0 0 71.9355 0 611.7175 962.139 678.1085 695.867 810.2515 114.631 313.606 0 0 213.015 583.8725 426.428 586.9595 603.1355 340.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tryptophan M+3 0 0 0 0 0 264.1555 96.822 194.139 129.9465 115.008 0 0 0 0 0 0 0 163.496 207.0935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tryptophan M+4 0 0 0 0 0 0 77.1435 0 0 0 0 0 0 0 0 0 0 0 99.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tryptophan M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tryptophan M+6 0 0 0 0 0 264.1555 96.822 194.139 129.9465 115.008 0 0 0 0 0 0 0 163.496 207.0935 0 120.828 74.214 915.9675 900.8275 656.625 1698.8215 2301.8065 1476.811 2140.4315 1688.82 603.502 1177.374 630.5415 538.9245 2077.7965 1352.948 907.598 1058.5555 1294.9825 2051.235 1537.1355 649.361 1653.7775 1297.475 1453.1945 Tyrosine (466,302) 71704.727 16330.6035 47873.94 54362.9465 44626.537 82651.486 107075.701 82696.3085 103509.329 141792.2475 106977.1695 117702.5005 92370.0425 145623.394 109638.041 98716.972 77909.5435 134150.089 81742.0455 109970.3725 36792.1285 34212.346 64020.3785 44339.6155 52160.6055 39019.687 51481.584 53812.365 51835.485 87233.8945 57451.2555 85742.587 63654.9475 83403.189 119537.4525 55932.9835 53390.2095 59570.5545 69208.385 100191.3995 19318.5065 11197.4745 22907.7135 19601.872 17987.7785 Tyrosine M+1 29031.6245 6464.8075 20702.217 22514.1015 18175.9445 33962.349 45274.524 32130.358 41919.655 56249.407 41489.359 47466.742 37525.1585 60015.485 45456.986 39803.35 31173.17 56024.4315 33138.671 45235.4755 15866.0645 14308.6365 26150.3565 17408.3545 21787.9125 15544.24 20698.247 22387.2785 21260.5075 34143.6195 23049.5395 35289.9275 25086.106 33149.087 48460.5545 22259.7805 22055.7755 24056.1395 28591.099 41233.3335 7619.414 4774.3975 9389.191 7574.2035 7789.156 Tyrosine M+2 12739.0615 2997.9115 9086.677 9895.077 8607.04 15129.9235 18927.476 15373.3395 18073.2365 26713.921 19942.6025 21703.0115 17030.6875 27738.368 20059.5495 17066.002 14350.28 25280.4595 14598.126 21112.202 7318.967 6473.7335 12247.5275 8360.8 9110.5765 7804.6135 9018.653 10420.011 10016.2405 15893.108 10572.214 17030.199 11835.902 14964.4605 22662.899 10600.968 10255.4685 10702.033 13258.383 18152.7705 3440.445 2252.7495 4132.9 3991.391 3529.605 Tyrosine M+3 3717.084 758.2625 2253.499 2865.8035 2220.775 4075.1475 5450.984 4068.677 5362.951 7094.569 5235.2085 6008.0065 4742.4605 7558.9485 5838.792 5185.4055 3930.2885 7106.2765 4380.2225 6006.302 1760.269 1651.448 3656.695 1953.4015 2309.5735 2008.313 2643.3665 2968.6735 2465.5265 4653.221 2971.533 4712.2035 2792.287 4184.794 5913.009 3018.442 2871.522 3029.196 3251.8335 5593.2435 1108.178 522.028 1309.0265 793.989 938.9125 Tyrosine M+4 1004.5185 0 566.705 655.618 729.075 947.49 1253.704 1108.722 1286.9445 1339.166 1178.8495 1468.3785 1126.4195 1696.936 1305.6325 1112.1555 739.6695 1865.658 1105.428 1202.7915 385.952 428.6635 576.396 559.1865 534.1015 364.0455 567.597 660.442 714.445 1005.8075 588.183 1329.7445 700.422 1042.688 1346.957 735.3955 653.841 671.218 1042.8195 1075.784 128.9495 83.328 116.056 120.5585 203.1805 Tyrosine M+5 106.764 0 115.61 0 130.6545 304.8265 404.7815 268.9773846 313.0135 662.6145072 341.413 364.4305 302.283 370.6415 486.878 349.712 79.8005 433.578 284.924 439.447 83.328 67.08059194 98.0535 96.092 0 104.811 355.851 226.601 166.9815 599.549 78.506 161.5235 186.657 256.0425 341.2666355 267.9625 162.18 260.8465 102.616 290.1325822 97.3245 0 190.2405 105.7952897 98.3885 Uracil M+0 80992.8355 19569.195 56577.057 45095.4685 48744.171 54988.9245 69884.332 48202.874 62228.8045 47837.181 40719.2375 47459.17868 45077.132 60431.90688 92981.94662 76866.88308 32593.943 115069.0471 48964.93168 45908.1405 34680.991 47515.6095 52560.5931 47729.7015 66856.097 28725.206 26087.2595 28018.626 33821.605 32234.4285 30103.6895 38406.6715 36081.9625 43059.318 43610.956 26387.3305 29640.8395 35975.869 25098.083 51283.036 63647.2705 39697.10557 82002.56087 64579.5835 70919.353 Uracil M+1 20453.9065 4614.1345 14021.56165 10456.3355 11487.2875 12932.36433 17229.07 11009.9265 14970.6505 12706.479 10157.25687 11688.40223 11682.89 14912.314 22262.12406 18643.398 7922.1955 27337.84903 12417.791 10662.3215 9528.741 11765.4665 13031.489 12203.0175 16382.1715 7719.861 6710.5585 6943.475 7888.9195 8011.911 7536.103 10502.7465 7845.076 11099.321 9727.6965 6543.0405 7071.4415 8551.8195 6446.9245 12706.0395 15718.083 9801.319771 19017.433 15538.0525 17188.115 Uracil M+2 7553.6115 1801.4885 6453.7085 4632.4005 4735.425 5908.1595 6955.31 4970.486 5812.156613 4960.57 3897.176 4868.8425 4559.175 6766.6 9381.352 7577.782 3376.809 10520.839 4937.0495 4237.928 3456.4455 4503.496 5657.8655 4743.783 6583.9535 2949.0975 2720.1635 2855.875 3693.71 3425.064 3058.877 4481.99 3256.482 3884.4715 4047.6305 3003.205 2860.143 3478.008 2702.318 5087.9125 7173.9705 4129.4265 8404.666 6414.828 6979.3315 Uracil M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uracil M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Urea 3-TBDMS (?) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Urea 3 M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Urea 3 M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40234.678 0 Urea 3 M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15588.5365 0 Urea (231, 273) 15269.4615 2525.942 8721.9815 11258.624 8454.6365 11016.5795 17923.3895 10570.7735 13860.9665 19537.1 15702.682 19423.363 11845.8855 22926.7295 21820.879 11548.121 9342.8645 23292.5915 12259.201 27612.948 4072.5415 5972.421 9776.836 7669.736 5951.1315 8399.1315 9767.3795 9608.6255 8561.812 14088.8935 10609.5935 12427.718 7833.09 12875.0435 14394.144 9153.499 9084.601 9822.56 9965.7185 13258.719 5904.1485 14973.8215 11196.825 5317.889 18495.088 Urea (M+1) 3786.2325 277.326 2146.738 2314.0925 2144.4845 2206.147 3990.6925 2710.353 3828.3435 4547.4205 3735.79 4845.04 2934.866 5593.0995 4546.115 2509.144 2311.0905 5509.38 2190.8735 6101.7135 933.088 1583.8865 1917.9695 1688.6705 1751.4355 1460.939 2615.812 2095.255 2109.7835 3361.2195 2579.9485 2752.766 1847.8285 2815.418 3251.476357 2109.661 2011.346 2273.4935 2628.152 3926.842 2071.09 3819.66 3446.3345 2130.574 4952.037 Urea (M+2) 1376.2045 120.169 827.3845 929.3315 568.2455 1124.2405 1431.629 891.7505 1459.293 2151.731 1658.2385 2205.354 907.4565 1974.487 1986.3855 1137.1885 792.9795 1925.719 1401.6565 2737.109 335.8065 427.061 863.0235 686.6435 334.478 712.8365 1159.113 696.7195 885.795 1286.719 1121.328 1045.975 759.2675 958.505 943.6595 770.946 1002.443 912.264 725.2945 1531.7185 862.3495 1149.958 1355.194 678.491 1671.739 Urea (M+3) 262.1505 0 0 198.408 91.4655 0 173.294 0 108.3915 219.2145 156.3365 235.9025 127.6515 531.047 222.7755 167.772 99.9285 321.1385 129.95 388.5965 0 0 0 0 0 0 80.724 144.418 0 113.3655 74.2675 172.981 0 137.812 214.343 211.0005 102.207 223.6995 0 231.5435 0 58.2645 0 0 184.695 Uric acid (576,395,511) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uric acid M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uric Acid M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uric Acid M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uric Acid M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Valine (288) 136633.978 32305.404 93898.949 110202.508 78422.2435 166642.3385 218533.4885 178579.9555 235042.755 302974.065 225945.6645 266634.6515 195523.3855 316789.244 230869.492 213139.275 172720.0145 335805.7465 183208.946 231706.327 62600.2515 62393.6625 118865.956 83070.3595 89440.034 79941.4475 110886.698 107047.5785 97426.3725 185274.651 114177.005 163442.238 119472.0245 147871.0465 224369.1435 120420.112 102339.5335 123303.388 148839.1075 201548.591 34213.237 25058.6455 41716.122 35625.7045 38258.059 Valine M+1 35083.1865 7703.3915 23400.548 27539.366 20119.4095 42631.206 55598.8305 44577.367 58159.632 74705.8395 58160.289 65819.9595 49263.4875 79546.934 58174.54 54449.957 42520.8815 82043.78 46629.3795 57393.168 15676.296 15348.8655 28623.3565 20531.267 22527.271 19985.0315 25930.744 26529.781 23856.375 46582.346 28696.503 39189.483 29228.883 37966.6955 54854.397 29280.8415 26254.6545 31772.5725 36749.4335 49483.15 8875.9875 5924.916 11487.501 9292.9805 9869.732 Valine M+2 14084.3 3542.3715 10457.795 11713.4365 9723.3305 16556.49 22268.4595 17746.9075 23592.264 36396.288 22670.5995 26378.5865 19564.3605 31724.4835 23686.809 21589.5615 17370.473 35316.3395 18914.1835 24785.8635 7003.277 6661.849 13956.9295 9802.2945 11025.7135 8752.845 12748.0765 13491.453 11007.78 24574.0095 13363.761 18460.1645 12382.221 16344.653 25188.671 15455.1945 11699.044 13091.85 18304.5465 29107.3785 4657.99 4751.702 6805.7515 5342.1035 6688.092 Valine M+3 2319.0685 439.0865 1725.6485 1966.2785 1402.3185 2861.446 3686.5125 3105.686 3841.601 6421.825 3943.682 4623.047 3585.163 5499.333 4567.4755 4038.3765 3051.506 5505.8005 2983.1085 4303.89 976.9845 1184.6365 2263.947 1434.3055 1990.3745 1560.507 2018.0815 2562.203 1905.1395 3930.3985 2216.187 3572.498 2442.8955 2617.136 4713.7555 2642.8155 2459.9935 2560.0145 3412.8305 5230.506 1026.7825 747.4085 1282.1885 1019.8405 1154.7335 Valine M+4 401.889 97.094 292.7675 366.818 295.438 394.0795 471.875 481.3295 831.6045 1725.1875 702.132 810.7705 659.127 1117.718 826.2975 734.7635 410.3385 1056.3335 599.4595 791.0745 232.21 229.064 649.1415 322.527 455.023 293.0775 537.669 409.5555 296.958 1073.9375 425.3215 745.1685 419.603 667.981 737.873 712.2175 629.8575 430.139 799.405 1259.275 241.363 145.173 211.3885 225.0025 117.5555 Valine M+5 1793.6625 332.9785 1869.5895 1013.88 0 504.783 3471.9245 810.8325 1083.639 182.0115 752.9805 1853.5765 880.4855 3658.506 45.26521168 757.7685 1385.931 4976.814 1280.437 78.4455 0 0 0 0 0 0 0 0 0 0 0 0 0 80.1255 0 0 0 0 0 238.329 0 0 0 0 0 Valine M+6 588.1265 0 396.022 98.711 0 0 479.359 103.2805 299.072 0 91.525 320.1025 89.187 743.8675 0 153.753 258.215 1165.039 255.6395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Xanthine 3TBDMS M+0 5308.1125 890.0745 2033.465 3898.6235 0 3188.2155 2959.912 2299.5795 4823.3795 293.742 4778.4005 11033.412 3462.4515 13802.9115 0 4216.821 2777.767 5887.799 3390.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Xanthine 3TBDMS M+1 1157.3325 89.5125 569.209 1105.3765 0 1108.776 989.2265 722.6655 1402.5045 543.7845 1064.759 2745.491 737.126 3145.61 115.014 938.399 963.184 1377.6115 920.5 44.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Xanthine 3TBDMS M+2 1842.854 181.7255 982.2345 1295.177 1173.7345 594.683 638.2505 476.462 1064.4035 2206.4995 1919.6955 2788.3315 1372.2255 3454.8535 1662.0145 731.739 678.4855 1101.135 891.832 853.7135 1424.569 812.674 2453.214 1100.06 1235.8825 263.4765 527.309 325.4695 800.0505 1543.6365 0 2043.6845 1483.087 1713.462 2716.164 488.148 585.2385 435.4785 872.913 1336.1935 1128.793 514.0555 1060.924 884.3215 340.409 Xanthine 3TBDMS M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4464.514 5153.371 7923.3175 6523.604 8201.677 5551.3575 4396.511733 6125.91 7507.1305 10879.271 4338.6255 7120.2085 5340.753 5347.1405 11372.327 6455.657 6944.4505 6212.8665 6452.322 12177.899 5020.688 6661.524 6046.3855 5496.717 4881.9525 Xanthine 3TBDMS M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1803.3055 1764.362 3144.9545 2692.8425 3212.8665 2044.577 1963.18 2322.959 3047.747 4441.2545 1940.667 2736.935 2026.785 2098.63 4942.576 2401.113 2622.8505 2536.292 1920.0705 5701.0365 1876.2095 2417.9635 2569.2165 423.3445 1850.36 Xanthine 3TBDMS M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593.2805 863.135 1251.7115 830.2075 992.7185 606.0795 771.604 1078.1325 1688.9565 1988.241 651.381 1183.903 825.0135 1062.142 2148.455 978.87 1230.5325 1176.689 949.3455 2292.761 910.315 1008.63 1078.364 1051.1695 375.898 metabolite_name 2-hydroxyglutaric (433,245) 2-hydroxyglutaric M+1 2-hydroxyglutaric M+2 2-hydroxyglutaric M+3 2-Hydroxyglutaric M+4 2-hydroxyglutaric M+5 2P-Glycerol M+0 2P-Glycerol M+1 2P-Glycerol M+2 2P-Glycerol M+3 2-phosphoGlycertate (585,383) 2-phosphoglycerate M+1 2-phosphoglycerate M+2 2-phosphoglycerate M+3 3-Hydroxy isobutyric (275,260) 3-Hydroxy isobutyric M+1 3-Hydroxy isobutyric M+2 3-Hydroxy isobutyric M+3 3-Hydroxy isobutyric M+4 3-hydroxybutyrate (275,233) 3-hydroxybutyrate M+1 3-hydroxybutyrate M+2 3-hydroxybutyrate M+3 3-hydroxybutyrate M+4 3P-glycerol M+0 3P-glycerol M+1 3P-glycerol M+2 3P-glycerol M+3 3-phosphoglycerate (585,383) 3-phosphoglycerate M+1 3-phosphoglycerate M+2 3-phosphoglycerate M+3 Adenine 2TBDMS Adenine M+1 Adenine M+2 Adenine M+3 Adenine M+4 Adenine M+5 aketoglutarate (346,258) aketoglutarate m+1 aketoglutarate m+2 aketoglutarate m+3 aketoglutarate m+4 aketoglutarate m+5 Alanine (260,232) Alanine m+1 Alanine m+2 Alanine m+3 Aminoadipic 3TBDMS ? aminoadipic M+1 aminoadipic M+2 aminoadipic M+3 aminoadipic M+4 aminoadipic M+5 aminoadipic M+6 Asparagine (417,302) Asparagine M+1 Asparagine M+2 Asparagine M+3 Asparagine M+4 Asparagine M+5 Asparagine M+6 Asparagine M+7 Aspartic (418,390) Aspartic M+1 Aspartic M+2 Aspartic M+3 Aspartic M+4 Aspartic M+5 b-alanine M+0 b-alanine M+1 b-alanine M+2 b-alanine M+3 b-alanine M+4 Cis-aconitic (459,327) Cis-aconitic M +1 Cis-aconitic M+2 Cis-aconitic M+3 Cis-aconitic M+4 Cis-Aconitic M+5 Cis-aconitic M+6 Citric (459,431) Citric m+1 (460,432) Citric m+2 (461,433) Citric m+3 (462,434) Citric m+4 (463,435) Citric m+5 (464,436) Citric m+6 (465, 437) Creatinine (284,341) Creatinine M+1 Creatinine M+2 Creatinine M+3 Cysteine (406,378) Cysteine M+1 Cysteine M+2 Cysteine M+3 Cysteine M+4 Cytosine M+0 1TBDMS Cytosine M+1 1TBDMS Cytosine M+2 1TBDMS Cytosine M+3 1TBDMS Cytosine M+4 1TBDMS Cytosine M+0 2TBDMS Cytosine M+1 2TBDMS Cytosine M+2 2TBDMS Cytosine M+3 2TBDMS Cytosine M+4 2TBDMS DHAP 1/2 (484,452,383) DHAP 1/2 M+1 DHAP 1/2 M+2 DHAP 1/2 M+3 DHAP 2/2 (484,452,383) DHAP 2/2 M+1 DHAP 2/2 M+2 DHAP 2/2 M+3 Ethanolamine (232,144) EThanolamine M+1 Ethanolamine M+2 Fumaric (287,329) Fumaric M+1 Fumaric M+2 Fumaric M+3 Fumaric M+4 GABA M+0 GABA M+1 GABA M+2 GABA M+3 GABA M+4 Glucose 2 M Glucose 2 M+1 Glucose 2 M+2 Glucose 2 M+3 Glucose 2 M+4 Glucose 2 M+5 Glucose 2 M+6 Glucose 3 M+0 Glucose 3 M+1 Glucose 3 M+2 Glucose 3 M+3 Glucose 3 M+4 Glucose 3 M+5 Glucose 3 M+6 Glutamic (432,330) Glutamic m+1 Glutamic m+2 Glutamic m+3 Glutamic m+4 Glutamic m+5 Glutamic M+6 Glutamine (431,329) Glutamine M+1 Glutamine M+2 Glutamine M+3 Glutamine M+4 Glutamine M+5 Glutamine M+6 Glutamine M+7 Glyceraldehyde-3P (484,457,425) Glyceraldehyde-3P M+1 Glyceraldehyde-3P M+2 Glyceraldehyde-3P M+3 Glycerol M+0 Glycerol M+1 Glycerol M+2 Glycerol M+3 Glycine (246,218) Glycine m+1 Glycine m+2 Glycolic Acid (247,189) ? Glycolic M+1 Glycolic M+2 Histidine (440,338) Histidine M+1 Histidine M+2 Histidine M+3 Histidine M+4 Histidine M+5 Histidine M+6 Histidine M+7 Histidine M+8 Homocysteine (420,392) Homocysteine M+1 Homocysteine M+2 Homocysteine M+3 Homocysteine M+4 Hydroxyproline (416,388) Hydroxyproline M+1 Hydroxyproline M+2 Hydroxyproline M+3 Hydroxyproline M+4 Hydroxyproline M+5 Hydroxyproline M+6 Hypotaruine (280,158) Hypotaurine M+1 Hypotaurine M+2 Hypoxanthine M+0 Hypoxanthine M+1 Hypoxanthine M+2 Hypoxanthine M+3 Hypoxanthine M+4 Hypoxanthine M+5 Isocitric (459,431) Isocitric m+1 (460,432) Isocitric m+2 (461,433) Isocitric m+3 (462,434) Isocitric m+4 (463,435) Isocitric m+5 (464,436) Isocitric m+6 (465, 437) Isoleucine (302,274) Isoleucine M+1 Isoleucine M+2 Isoleucine M+3 Isoleucine M+4 Isoleucine M+5 Isoleucine M+6 Isoleucine M+7 Lactic (261,233) Lactic M+1 Lactic M+2 Lactic M+3 Leucine (302,274) Leucine M+1 Leucine M+2 Leucine M+3 Leucine M+4 Leucine M+5 Leucine M+6 Leucine M+7 Lysine (431,488) Lysine M+1 Lysine M+2 Lysine M+3 Lysine M+4 Lysine M+5 Lysine M+6 Lysine M+7 Lysine M+8 Malic (419,287) Malic M+1 Malic m+2 Malic m+3 Malic m+4 Methionine (320,292) Methionine M+1 Methionine M+2 Methionine M+3 Methionine M+4 Methionine M+5 Methionine M+6 Myristic M+0 (285,129,327) Myristic M+1 Myristic M+2 Myristic M+3 Myristic M+4 Myristic M+5 Myristic M+6 Myristic M+7 Myristic M+8 Myristic M+9 Myristic M+10 Myristic M+11 Myristic M+12 Myristic M+13 Myristic M+14 Myristic-D27 ISTD n-acetyl aspartic acid M+0 n-acetyl aspartic acid M+1 n-acetyl aspartic acid M+2 n-acetyl aspartic acid M+3 n-acetyl aspartic acid M+4 n-acetyl aspartic acid M+5 n-acetyl aspartic acid M+6 N-acetylAspartic (3TBDMS) M+0 N-acetylAspartic (3TBDMS) M+1 N-acetylAspartic (3TBDMS) M+2 N-acetylAspartic (3TBDMS) M+3 N-acetylAspartic (3TBDMS) M+4 N-acetylAspartic (3TBDMS) M+5 N-acetylAspartic (3TBDMS) M+6 Niacinamide (179, 136, 221) Niacinamide M+1 Niacinamide M+2 Niacinamide M+3 Niacinamide M+4 Niacinamide M+5 Niacinamide M+6 Oleic Acid M0 Oleic Acid M1 Oleic Acid M2 Oleic Acid M3 Oleic Acid M4 Oleic Acid M5 Oleic Acid M6 Oleic Acid M7 Oleic Acid M8 Oleic Acid M9 Oleic Acid M10 Oleic Acid M11 Oleic Acid M12 Oleic Acid M13 Oleic Acid M14 Oleic Acid M15 Oleic Acid M16 Oleic Acid M17 Oleic Acid M18 Oleic M+0 2 Oleic M+1 -2 Oleic M+2 2 Oleic M+3 2 Oleic M+4 2 Oleic M+5 2 Oleic M+6 2 Oleic M+7 2 Oleic M+8 2 Oleic M+9 2 Oleic M+10 2 Oleic M+11 2 Oleic M+12 2 Oleic M+13 2 Oleic M+14 2 Oleic M+15 2 Oleic M+16 2 Oleic M+17 2 Oleic M+18 2 Ornithine (474,417) Ornithine M+1 Ornithine M+2 Ornithine M+3 Ornithine M+4 Ornithine M+5 Ornithine M+6 Oxaloacetic (332,374) Oxaloacetic m+1 Oxaloacetic m+2 Oxaloacetic m+3 Oxaloacetic m+4 Palmitic M+0 Palmitic M+1 Palmitic M+2 Palmitic M+3 Palmitic M+4 Palmitic M+5 Palmitic M+6 Palmitic M+7 Palmitic M+8 Palmitic M+9 Palmitic M+10 Palmitic M+11 Palmitic M+12 Palmitic M+13 Palmitic M+14 Palmitic M+15 Palmitic M+16 Phenylalanine (336,308) Phenylalanine M+1 Phenylalanine M+2 Phenylalanine M+3 Phenylalanine M+4 Phenylalanine M+5 Phenylalanine M+6 Phenylalanine M+7 Phenylalanine M+8 Phenylalanine M+9 Phenylalanine M+10 Phosphoenolpyruvic (453,495) Phosphoenolpyruvic m+1 Phosphoenolpyruvic m+2 Phosphoenolpyruvic m+3 Phosphoserine (584,482) Phosphoserine M+1 Phosphoserine M+2 Phosphoserine M+3 Phosphoserine M+4 Proline (286,258) Proline M+1 Proline M+2 Proline M+3 Proline M+4 Proline M+5 Proline M+6 Propylene glycol 2TBDMS 247,189 ? Propylene glycol M+1 Propylene glycol M+2 Propylene glycol M+3 Pyroglutamic (300,272) Pyroglutamic M+1 Pyroglutamic M+2 Pyroglutamic M+3 Pyroglutamic M+4 Pyroglutamic M+5 Pyroglutamic M+6 Pyruvic (174,115) Pyruvic M+1 Pyruvic M+2 Pyruvic M+3 Serine (390,362) Serine m+1 Serine m+2 Serine m+3 Serine M+4 Stearic M+0 341,129,383 Stearic M+1 Stearic M+2 Stearic M+3 Stearic M+4 Stearic M+5 Stearic M+6 Stearic M+7 Stearic M+8 Stearic M+9 Stearic M+10 Stearic M+11 Stearic M+12 Stearic M+13 Stearic M+14 Stearic M+15 Stearic M+16 Stearic M+17 Stearic M+18 Succinic (289,331) Succinic +1 Succinic +2 Succinic +3 Succinic +4 Taurine Taurine M+1 Taurine M+2 Threonine (404,376) Threonine M+1 Threonine M+2 Threonine M+3 Threonine M+4 Threonine M+5 Thymine M+0 2 TBDMS Thymine M+1 2 TBDMS Thymine M+2 2 TBDMS Thymine M+3 2 TBDMS Thymine M+4 2 TBDMS Thymine M+5 2 TBDMS Typtophan 3TBDMS 489 531 244 Tryptophan M+1 Tryptophan M+2 Tryptophan M+3 Tryptophan M+4 Tryptophan M+5 Tryptophan M+6 Tyrosine (466,302) Tyrosine M+1 Tyrosine M+2 Tyrosine M+3 Tyrosine M+4 Tyrosine M+5 Uracil M+0 Uracil M+1 Uracil M+2 Uracil M+3 Uracil M+4 Urea 3-TBDMS (?) Urea 3 M+1 Urea 3 M+2 Urea 3 M+3 Urea (231, 273) Urea (M+1) Urea (M+2) Urea (M+3) Uric acid (576,395,511) Uric acid M+1 Uric Acid M+2 Uric Acid M+3 Uric Acid M+4 Valine (288) Valine M+1 Valine M+2 Valine M+3 Valine M+4 Valine M+5 Valine M+6 Xanthine 3TBDMS M+0 Xanthine 3TBDMS M+1 Xanthine 3TBDMS M+2 Xanthine 3TBDMS M+3 Xanthine 3TBDMS M+4 Xanthine 3TBDMS M+5