metabolite_name 01 Blank 02 DMEM/F12 no adds 03 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081 04 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089 05 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082 06 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090 07 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083 08 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091 09 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084 10 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092 11 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085 12 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093 13 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086 14 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087 15 Plasma Fasnall Std 0.2 ng/ml 16 Plasma Fasnall Std 1 ng/ml 17 Plasma Fasnall Std 2 ng/ml 18 Plasma Fasnall Std 10 ng/ml 19 Plasma Fasnall Std 20 ng/ml 20 Plasma Fasnall Std 100 ng/ml 21 Plasma Fasnall Std 250 ng/ml 22 Plasma Fasnall Std 500 ng/ml 23 Plasma Fasnall Std 1 ug/ml 24 Plasma Fasnall Std 2.5 ug/ml 25 Plasma Fasnall Std 5 ug/ml 26 Plasma Fasnall Std 10 ug/ml 27 Plasma Fasnall Std 25 ug/ml 28 Plasma Fasnall Std 50 ug/ml 29 Blank 30 Plasma Fasnall Std 0.2 ng/ml 31 Plasma Fasnall Std 1 ng/ml 32 Plasma Fasnall Std 2 ng/ml 33 Plasma Fasnall Std 10 ng/ml 34 Plasma Fasnall Std 20 ng/ml 35 Plasma Fasnall Std 100 ng/ml 36 Plasma Fasnall Std 250 ng/ml 37 Plasma Fasnall Std 500 ng/ml 38 Plasma Fasnall Std 1 ug/ml 39 Plasma Fasnall Std 2.5 ug/ml 40 Plasma Fasnall Std 5 ug/ml 41 Plasma Fasnall Std 10 ug/ml 42 Plasma Fasnall Std 25 ug/ml 43 Plasma Fasnall Std 50 ug/ml 44 Blank 45 Fasnall PK 1908 6 hrs 46 Fasnall PK 1907 6 hrs 47 Fasnall PK 1906 6 hrs 48 Fasnall PK 1905 4 hrs 49 Fasnall PK 1904 4 hrs 50 Fasnall PK 1903 4 hrs 51 Fasnall PK 1902 3 hrs 52 Fasnall PK 1901 3 hrs 53 Fasnall PK 1900 3 hrs 54 Fasnall PK 1899 2 hrs 55 Fasnall PK 1898 2 hrs 56 Fasnall PK 1897 2 hrs 57 Fasnall PK 1896 1 hr 58 Fasnall PK 1895 1 hr 59 Fasnall PK 1894 1 hr 60 Fasnall PK 1892 15min 61 Fasnall PK 1891 15min 62 Fasnall PK 1892 15min 63 Fasnall PK 1891 15min 64 Blank 65 DMEM/F12 no adds 66 Blank Urea 44 66134.90318 41834.33583 111897430.3 57932532.24 103408924.9 64816257.26 73839974.5 65937609.53 63243441.04 48711827.55 65633453.27 57935279.56 67812942.44 68863511.58 2421548.789 11501142.59 20296422.79 62775386.99 21641288.92 62536683.85 62565902.62 64807576.15 61027080.14 63330222.17 64718541.33 65991176.61 64582207.86 63516207.97 63985.05934 2775076.649 11826158.87 21543286.44 59478306.4 21365322.24 61620144.5 62592260.99 64133176.23 63359642.95 64750416.34 64863009.72 62414967.76 59695417.68 65768104.13 66147.3759 60130806.35 60492806.73 63230034.85 66476352.75 59297778.13 67256267.29 57076715.23 62124579.51 65535417.87 74024191.92 75794243.62 65326805.46 77032712.27 79758839.31 74261118.62 67007631.14 58844778.35 67394703.76 61339911.16 39435.33273 43603.16695 133759.5248 Ethanolamine 44 2610.062881 3854.063808 930551.3168 649862.63 734075.8105 980853.084 1132131.425 782586.1591 1021561.024 602330.4425 1171619.424 589059.1264 929246.7434 611510.8629 8792.233385 56826.06202 76103.96448 364139.8994 70270.74308 347604.144 338378.9141 334995.381 336278.0098 331767.8573 348138.9018 331105.0973 342583.4461 355705.7763 3598.8764 16982.68413 44606.65124 71103.25258 317828.563 62649.34527 315545.6158 285472.7943 308264.2673 311814.6082 323008.9271 337173.6711 328100.6278 327480.9439 336970.2066 7891.51234 386538.8979 393915.1964 411744.4509 479731.5814 326981.8661 347107.8145 520898.3865 491327.5032 417739.9643 658020.4433 420318.3341 383145.3048 344226.6737 367163.6716 361245.1925 608618.6983 553187.6951 623620.9386 543259.3496 8361.774714 20252.9968 12131.06043 Ethanolamine 29 299.6609694 779.844795 37619.036 27203.57994 26795.78497 36293.31083 43251.41331 31165.61448 39174.50028 24004.08082 47421.80168 23608.42425 35603.86975 24945.79023 326.9787571 1842.468185 3545.269972 14129.61767 3965.201991 14945.38904 13352.88957 13091.15869 14924.78468 13548.35755 13693.46529 13606.62433 15134.93502 15665.64732 741.2525841 651.348258 1770.643853 3365.075799 14285.82658 2892.888213 12398.84367 11736.59038 12559.82367 12816.69762 12054.22015 13564.65438 12650.37156 12665.83045 13343.66906 912.3386326 16124.23618 16126.05062 16060.36442 19543.3049 14190.62509 13910.55518 21104.89877 18927.3066 17580.92368 24968.03019 17294.59375 15279.04828 12406.01522 15034.24693 14125.16657 21555.6602 21547.10358 21532.90882 19496.78855 552.060752 950.3249683 1120.469336 Imidazole 42 10973.06777 6443.23035 9239.758892 3713.965244 6204.045834 15099.1312 7389.233859 6538.554763 12702.5952 11872.02704 15111.65113 17051.8142 12073.69272 21636.01624 10397.27069 17379.34324 11078.94275 17574.38093 8761.921271 28536.28129 13747.2824 16797.35254 13679.10512 7195.820807 21010.39736 4981.370318 9444.76868 14777.24792 27095.98286 8736.936214 9525.427652 12091.65013 14653.48782 10202.68753 12891.54482 14536.13411 7696.077625 10811.94518 27267.78967 6292.63667 16502.09769 4567.714011 17840.3022 16958.32781 3316.320714 12480.56132 1584.118968 7224.755094 11141.27205 6814.239226 5787.76708 20366.18359 11704.47653 12051.34892 10087.33026 3593.649188 13676.3162 4171.075214 17276.82666 10630.46158 6917.462859 9792.016644 3257.863856 17239.64349 14448.77023 17619.89839 Glycine 30 1886.160337 804566.781 489615.7749 197391.3402 151690.2645 227352.2055 171890.0397 201275.6113 289266.6411 7355.558018 351886.8972 199231.2606 252102.233 134074.4375 17802.68957 108511.6581 155231.0054 540273.9926 190245.7543 542699.3639 605261.5981 552072.3 638741.6847 534302.7295 581408.9108 565083.4411 589529.5574 606239.3232 2371.626081 24662.11064 102989.7755 187955.5853 607277.6463 200044.306 537342.0566 579139.9274 585625.3016 611308.2169 550936.683 555021.8634 577628.4584 622832.174 569157.4986 6121.409471 306045.0274 254155.3868 293526.7011 377218.2535 368003.6784 535120.5427 370710.5212 373757.99 398405.8554 565891.1572 477421.6089 341022.4097 199294.162 220289.9853 205441.9375 355322.0037 12754.72747 422180.7325 4671.035339 1911.693811 961599.033 8223.951172 Glycine 48 207.2204184 193222.6196 73837.33351 40630.06488 23614.10018 48224.34065 35771.7992 53399.0267 55067.90698 1467.633481 70791.57008 34733.76658 58032.99875 36088.84006 7537.679776 27330.55822 41237.96972 129922.1232 47799.11888 140565.3122 148163.0704 141413.9702 135598.7548 147408.679 131699.6419 123716.3138 145235.4405 130903.3857 616.1278061 8527.988113 27569.16002 56269.18006 122993.8867 52932.5551 137295.8674 143164.3948 138242.3245 150132.3367 146514.4655 107415.7891 101721.7707 107544.3138 158856.9641 629.8877923 65221.36418 61122.36041 66327.3728 98711.98276 75235.45414 113382.8327 87742.07816 76513.06295 96172.5793 127325.1598 116655.3742 82172.16142 49786.23658 49774.63055 48704.36392 90733.62354 2481.402145 90031.34018 1597.109513 1777.15286 205472.6928 421.8729023 Trimethylamine N-oxide 59 4200.345029 2688.510055 3503301.972 730275.5148 7561380.445 981032.5725 2199747.723 1845557.46 1256475.534 1252923.788 2097429.213 729596.2989 1508096.748 598882.6939 65049.71395 299856.4891 547724.1314 2092977.752 546434.4511 2262886.006 2249940.245 2320397.968 2181377.485 2104760.607 2273273.361 2195619.235 2214204.651 2034749.729 7421.238594 68562.79432 279629.8361 594194.1012 2044257.954 547713.6662 1781181.757 1701162.527 2038498.107 2224082.701 1748542.658 2099450.187 2128827.051 2227117.319 2328657.932 4667.6046 2375775.238 5786971.627 3819282.104 3033006.117 4697377.077 4760054.871 1511577.548 2702354.095 2280883.25 11364924.02 5542110.766 5773200.648 7167312.042 4491874.34 8514688.195 10900283.62 9946479.742 11849333.92 9279175.785 5503.213349 7969.833547 6517.102332 DMSO 64 38702.89828 414275014 206109196 453253991.4 197142294.1 338189921.8 155060787.1 254989581.8 171594596.3 231553834.1 227932868.7 213642180 251522604.1 91081.92358 258169.3094 363864.3599 1821804.432 124383951.8 220871499.8 335910071.1 529044397.6 709727219.3 88856.64202 225992.7813 377912.1143 1880517.965 4907348.727 121574417.4 217561647.2 327816136.7 495417539.3 726696631 140884555.7 155908761.3 140048337 225338547.7 164169688.9 217658488 196343809.1 263128050.2 248973137.3 336552466.9 334612880.9 327595657 356703563.1 353935913 378416427.2 386809051.3 306060057.8 405223259 325520034 42087.81395 6295.86842 Alanine 44 8498.440364 3155635.048 6125537.936 4544427.037 7648975.233 12706549.97 9743566.833 8183766.644 7215010.573 8113853.407 12119254.93 3803031.499 11072837.22 4448798.093 436670.4572 1573687.403 2881964.446 8055659.473 2832006.211 7689831.906 7471045.791 7470698.26 7759580.92 7817606.733 7470324.927 8082556.029 7402407.74 8008808.818 405868.6538 1499886.435 2695185.613 6664413.191 2493991.842 6984554.731 7300833.879 7807866.242 7567731.854 7251878.712 7870858.693 7529627.57 7465616.807 7776597.082 8205.024897 7586258.056 11225618.34 10456195.61 8757526.415 10328150.79 11991391.24 11945537.02 11396539.17 11351091.45 18520585.46 15277873.05 11175345.26 8766194.738 7576418.272 11371861.74 16523897.4 13265978.88 18243716.81 13018446.83 3484.000559 2968740.185 Alanine 42 1168.608984 45214.16602 108248.2798 103209.8411 148121.1806 241657.9027 194198.0726 158123.8717 101586.5733 167800.1732 201145.8394 58198.4206 210726.1884 73952.21916 14343.09369 27098.13682 58493.76458 162722.7021 44391.16747 126161.5486 146060.2386 127061.4235 130675.0718 128309.4065 136656.4694 117088.4032 124324.3653 135292.9493 982.769236 8863.717588 42623.10476 45505.67495 117800.0464 51493.70023 133115.4573 109619.6898 127064.5251 131835.6299 117534.6845 141336.4367 120561.3344 130424.7014 147134.2481 7166.382837 116559.7966 184175.7716 175426.7086 121165.9732 145998.3041 209715.0334 225488.1914 183724.0712 178171.7552 300242.2371 234193.5647 180342.3764 141183.3798 118896.6867 207947.2509 301122.2781 244329.8066 326517.2231 244328.0842 1713.900861 55143.67517 3434.442786 Sarcosine 44 4954.408683 1880.230695 495075.7353 120767.0451 268952.8185 82864.32911 144831.6148 187231.5874 216265.2544 26624.2865 327443.9484 104881.8325 228216.7271 124064.2537 7742.580612 13816.01071 38904.82308 168118.7427 34185.89132 143237.7413 142667.0612 166696.1933 161605.0323 2514.412362 22077.785 35194.9849 135805.6682 28351.78665 149593.5637 155973.0513 116197.5088 151593.1544 163329.2771 176819.3883 161927.3644 157918.7005 181136.5004 13761.25044 268860.786 579614.8883 615919.0347 190340.7904 355074.8614 484874.1269 359398.6067 158050.7983 214075.274 947320.4821 578708.9943 304036.9423 315168.1843 196692.3409 322300.0868 286943.1787 48023.20871 357657.6874 3559.16922 3242.07717 3752.501017 Sarcosine 30 6219.142298 1755.002315 2767.537835 2929.678231 7204.063626 3886.704935 616.1426705 1409.890387 689.7331771 3971.694228 1224.964485 1154.553814 1506.861207 3730.884235 1191.105232 342.3942429 1711.963744 1348.711841 2289.373991 2296.964979 2434.427367 1872.689571 2068.283674 2293.375135 3525.377645 9685.13063 9198.975328 1221.134622 3563.067201 4948.390676 6449.598043 4235.195784 5163.324595 18813.98575 7536.793588 3939.53222 3396.543322 1427.468152 6885.176563 3680.945299 5064.519016 beta-Alanine 30 5448.199661 5990.207851 51774.57694 11567.69169 39420.17539 30588.21453 84091.97812 30573.7535 58787.76013 20030.86917 121417.836 18622.04091 51907.29928 17867.39861 4873.154347 12246.32086 17118.05719 51866.66891 18807.2224 51901.57123 50185.10315 47286.06237 56769.09642 58007.69832 44916.23268 62843.45123 53563.51033 54279.74527 433.4421243 1438.655395 12526.38904 21136.92115 56546.44923 16592.79677 51395.46088 40801.94218 56942.67447 56150.15106 50844.14298 55594.82188 59611.89956 64821.58491 53331.68996 3100.76834 23790.27326 21714.55186 25145.26228 22080.73491 25010.04588 27230.52993 66174.96937 27154.42076 23318.34265 98188.35346 32017.70101 21523.47148 15574.6663 18079.97275 25768.89813 74907.72853 22573.34137 87984.35984 15503.35112 407.0965559 882.5133186 1490.029739 GABA 87 2820.169051 1811.355229 151925.4965 6313.150894 27932.01778 27639.70774 80550.68726 24885.74125 68338.83919 35909.01201 182413.8866 18754.62481 142610.2789 16351.35697 2183.109264 5609.42558 10983.84825 31637.76955 10864.11817 21356.55766 29831.91606 27103.9784 38708.20563 26843.18809 40673.05565 36463.22961 29512.91428 34495.341 1852.915191 3185.818646 4318.644234 12931.29241 21714.8593 8834.344894 24524.5672 26386.17851 37242.39866 29844.85241 31600.6334 39299.24226 25918.16623 30728.29701 30573.08657 4783.786565 20483.84095 14153.08632 34420.40767 28369.1543 16485.85374 28543.4526 102759.3982 25532.26864 29784.2324 113854.5207 49446.76574 28726.45255 18730.94562 15036.1875 33427.69995 75402.50651 68909.01868 79671.30288 90453.20591 2858.943751 3677.752434 3413.571197 N,N-Dimethylglycine 58 12688.4436 5303.550307 5690985.181 9387908.414 9578860.765 5688039.887 7278374.286 7054173.11 9163199.832 15288494.02 8353140.569 22593280.81 6464454.21 6600899.281 140284.1281 707399.8081 1305245.103 4463100.162 1225218.213 4347033.763 4120739.158 4907714.682 4708299.193 4807618.647 4622893.811 4861188.523 5001507.482 4911049.047 10186.07095 162607.0915 705292.7986 1286410.59 4435245.668 1316465.344 4501766.293 4421380.817 4786494.87 4353738.85 4780703.522 4646763.514 4477589.42 4396435.966 5065087.895 14293.27776 8910508.803 12769804.13 11613696.81 5426883.679 5929772.963 9299677.54 6099680.269 6542822.354 6777677.89 11336113.88 10696047.08 6617310.751 7570547.34 4560086.641 9212340.68 6532262.446 3393748.564 6501095.909 3463532.937 13958.66323 7097.707036 6643.210125 Choline 60 9640.677136 47761244.5 8083668.828 8326630.606 10065021.44 16316848.12 13313597.08 11755000.76 15174501.21 9804360.023 26200418.13 4657744.796 23895377.75 3373178.671 160246.5809 587826.8614 1150286.583 4968643.133 1195296.097 5074582.178 5482566.059 5098399.85 6249311.845 5228169.072 5293626.373 5583842.583 5422647.024 6089009.035 15315.4748 173683.2079 609692.1152 1179184.585 5400364.892 1158130.581 5362835.916 5331635.253 5299618.27 5462022.854 5502519.633 5347138.985 5037182.024 5477794.149 5618365.071 29418.97842 9500915.846 10470385.48 11998450.42 7794809.778 6523191.473 7753473.481 8311997.47 6940412.036 5844767.77 15365588.48 7610348.36 5034972.88 5035465.609 3074150.032 6732741.394 10595732.08 9483408.911 10995927.63 9033734.38 19043.27805 48593778.01 36475.78441 Serine 60 5033.391334 13178710.03 3972587.971 1038320.534 1142850.865 1749673.297 904825.4258 1235588.725 1412021.863 102459.3708 1709518.633 960399.8975 1262712.159 897067.9617 106323.1096 616364.7263 905842.8522 2971314.662 1009646.51 3346628.483 3040333.26 3247087.357 3284240.498 2955977.561 3435172.751 3389099.519 3464315.384 3860998.784 13437.23763 148512.7599 692608.0908 1196659.341 3347707.477 1052679.542 3139321.255 3209573.072 3275343.828 3439480.724 3508915.348 3591178.602 3522688.126 3588033.211 3428937.271 11662.53597 2398935.684 2336363.089 1835783.779 2530813.954 2512786.1 3612869.296 2528319.868 2706275.274 3279899.401 3689398.294 3300878.031 2756826.453 1835236.097 1405219.816 1944723.253 2144794.862 85079.01957 2590903.5 81631.14983 4049.418142 18638258.03 5588.767834 Uracil 70 8256268.281 1175976.318 901390.8177 667531.3693 1908734.549 785982.1063 1210936.931 1698154.122 335077.384 930348.2475 1186816.737 1163803.059 984100.0609 1294188.232 60741.95315 1614394.892 1471353.587 3716107.88 1244984.733 4268851.674 3927395.776 4347787.552 4162682.888 4247458.235 3720334.379 3569413.76 3715516.877 4367609.033 9072394.065 98912.90784 650184.8657 1735399.378 4622361.59 1241591.148 5397510.914 4397911.678 3919845.904 3243008.297 4779422.737 4855770.719 4795442.093 3916523.202 3699751.159 5904350.035 1554892.525 1015939.947 925385.7754 1043916.353 848787.4361 614998.1751 1318348.726 1268870.114 1339733.266 871815.9857 592093.5201 1130289.364 1544968.928 1597150.482 403451.4109 1004063.615 1868198.576 1495111.73 1077959.121 7548383.055 1498879.218 7979060.034 Creatinine 86 6070.829092 20953.24314 11775.57509 3050.016948 14243.51638 9373.37343 11696.34439 8915.386179 10821.80507 5788.372601 12512.61776 9210.00709 5962.916813 7988.199361 5238.660935 5391.0023 7010.728931 5256.032291 3119.885716 11488.48623 5752.453673 1222.549974 4315.627234 6216.073809 11720.38719 6997.480134 3107.753217 3421.373716 5407.116244 4447.477853 3076.587872 16121.49936 4983.548859 7662.014152 4417.394813 5879.809164 14540.47454 11134.99192 3505.745375 17335.30852 5050.840608 5454.00541 1579.999754 5343.637712 7590.211027 7153.353239 5169.102177 4943.295305 7434.08286 2484.39365 5041.492623 6750.03641 3019.791843 3817.346696 8010.821801 10354.34969 6147.442452 5285.155955 5416.355112 17042.01452 3521.043825 4053.8557 13819.25054 11011.90358 33793.48367 8938.936133 Proline 70 930.762231 6910306.517 3039855.356 718451.3017 1409502.363 3120164.606 1158679.575 964037.7011 966069.3172 773588.4201 1191403.34 653741.4684 1483503.126 609335.4664 50720.20205 274197.9998 526140.5352 1869431.947 526893.5287 1847009.59 1855283.369 1861808.03 2058029.676 2049415.351 1905074.879 1839412.239 1954274.884 2170760.906 1373.001539 60143.43016 332246.7405 522296.5563 1891522.431 523118.178 1860981.564 1903713.307 1954134.256 1858788.735 1745753.673 1967881.605 2000459.061 1850886.852 2102674.88 1308.10612 1690282.769 2548821.783 2369565.997 1786433.465 2263323.502 2402956.068 1982165.743 1789058.171 1995779.765 2958364.552 2616362.294 2590864.554 1180342.149 1288428.724 1600560.755 1883902.648 1238980.704 2137226.761 1218332.326 1028.290378 6677001.146 1266.410359 Valine 72 7841.766745 41002176.75 26639828.98 12152060.75 22659951.19 16070073.61 12685384.95 18946671.74 14399238.95 13991221.22 14893272.75 14383522.71 12369387.72 10986874.8 352022.091 1838736.189 2804062.292 10253016.13 2802619.325 9979841.182 9655793.399 10558432.84 11149029.69 10230132.52 10236364.57 10896068.39 10684497.92 10969510.41 6470.925169 358836.7016 1731665.505 3112699.459 10546950.23 2894980.117 9877787.43 10843361.29 10456424.55 10857596.51 10888482.24 12249268.87 10824577.38 11091851.71 10923702.75 3697.654276 12129049.33 17090789.99 14500966.7 10878422.44 11869155.21 15024760.25 8884112.877 10382673.41 12324681.02 17717789.43 19846193.82 14212321.03 14016892.71 11527906.1 13060509.16 11792487.25 7685233.136 13633052.87 7269080.789 5083.49455 40749229.9 7514.637067 Valine 55 16110288.36 9426901.167 4590562.209 7976656.163 5481313.817 5155677.148 6962582.215 5354665.282 4277739.094 4993611.383 5479565.297 4694408.641 4410987.018 94775.52493 607680.6133 1109452.322 3607364.857 1066260.485 3627102.326 3924159.508 3931687.505 3839717.589 3958986.16 3618426.943 3886751.284 3966013.618 4109662.446 149100.6161 619912.1053 1165569.389 3713257.777 1080624.083 3692513.769 3926782.454 4023585.588 3954007.922 3961051.413 4146688.476 3835280.228 3809894.564 3983230.695 4320789.856 5736858.286 5028424.528 4371647.373 4700303.9 5367661.098 3284818.52 4144536.117 4477388.354 6273461.714 6706446.155 5548942.793 5459246.408 3940765.776 4923693.234 4443949.312 2710060.727 4792162.489 2896072.009 16582833.86 205.4385391 5-Aminovaleric 83 2910.373244 2666.011308 41206.87509 4283.741888 3853.219472 4375.11222 4767.943231 5573.939756 10387.00334 4330.405401 6490.262045 11494.76525 10415.22067 6672.734299 1886.196883 2962.041346 4550.585146 19369.26801 5659.360764 18247.79972 14212.28723 16655.21569 16927.47787 12159.03047 17326.4877 19555.68028 17199.07776 16564.26469 1789.722027 1991.749865 5208.196083 6864.111265 17350.23802 8120.535062 19654.95472 14372.18564 15224.52877 13307.82269 16548.30075 16940.63051 14054.75369 16673.76036 19322.49332 1207.366935 20504.63854 11942.96702 26974.99743 18891.71255 16288.28639 25138.57952 19649.98007 13372.14854 17239.21314 20095.73475 34485.90774 9709.339532 13600.89287 7058.832194 9450.81322 9285.499592 20097.28627 12830.09872 19692.16413 1430.703349 2422.630481 1899.71763 Betaine 58 236397.0553 646348.1955 122215679.3 117388876.5 110243493.2 128780390.7 114376814.5 113463161 131753827.5 71312893.26 130104461.9 75582907.3 110667501.1 81695353.17 4691411.193 21815643.13 33873872.45 122330236 34207881.31 124483215.5 129049082.3 119636972.6 130269037.3 126835922 130762100.4 127273099.9 127152842.7 144570438.7 501848.8621 4858053.571 19293627.71 38691605.13 126325802.4 35637612.41 125752912 128984573 131728300.9 128076729 130641415.6 132104707.6 125595630.9 126999839.4 143418802.8 822514.5115 154072633.9 160145578 174214326.6 104791850.4 108146027.6 147712792.2 152172791.8 109342496.8 104617377.2 144100406.2 133623006.6 79285741.44 101661099.4 66432660.78 114804568.1 126781887.5 68930131.89 132606893.6 78529680.18 400119.8165 593975.1292 972003.2164 Threonine 74 POS 31773.72097 30193416.12 3405175.719 1612915.627 2837348.22 1925576.652 2414573.738 3138517.116 2914137.514 1437715.21 4260528.886 2430015.521 2734148.398 2323377.032 110139.3182 796667.5071 1402045.523 4296368.87 1129798.321 4077791.756 4037652.1 3724182.363 3532961.375 3862504.276 4015261.624 3863931.183 4175833.923 3864164.641 35505.94475 126745.7146 621493.6817 1362231.891 3372315.066 1369516.443 3079256.846 3116153.721 3371605.272 3320232.827 3459251.372 3593356.983 3648211.738 3676120.707 3825811.937 23230.13978 4557917.211 7715373.412 6435342.108 5906662.866 5743337.336 7986116.003 3690260.739 5481404.249 6302560.503 6331028.47 7384807.845 7275002.878 4240566.046 4531885.681 5733351.342 4412353.805 1615800.628 4984067.765 1729620.456 35348.40915 28924759 21802.15849 Threonine 102 89123.91185 19183051.04 2246770.713 939426.8366 1775091.138 1162243.409 1278421.525 1872546.22 1981170.173 806312.8335 2586298.567 1417551.937 1577664.637 1240026.928 72899.24877 450396.3177 912123.5356 3166154.181 737154.5619 2689390.723 2779702.51 2493001.206 2724763.507 2784705.092 2772077.733 2823247.563 2736727.795 2810356.486 91184.83006 108563.1207 388839.8745 868214.066 2598687.275 711706.052 2346764.452 2114812.7 2385265.984 2509354.532 2480537.299 2661193.517 2477036.68 2422169.039 2738882.401 89377.37189 2911262.373 4658714.655 4053493.801 3755018.873 3436428.586 5002703.413 2069221.612 2763668.638 3510980.657 3938267.692 4105065.911 3840279.473 2847392.744 2828521.237 3059360.543 2793525.857 972568.0462 3072433.831 965372.6903 73260.56462 18896062.58 78979.94907 Cysteine PAR POS 95858.22753 764222.1706 84502.33502 166046.052 89825.96087 425481.5018 242967.9164 290213.5554 395459.0496 281296.328 289958.109 594814.6052 278398.4115 131292.4418 132479.2551 145794.4432 165444.2765 252690.342 92873.09307 248163.4305 79725.54288 126665.6134 228920.0126 96983.88137 144794.4946 86292.28489 433788.5606 158900.4845 89668.39758 132187.3647 235046.1114 158826.3059 156437.0048 75465.42294 198808.1538 148493.7001 90555.04588 244584.9674 54806.02549 207535.7248 704447.1824 450641.0554 216312.0733 132461.3628 116732.8717 349173.0366 240675.8765 218263.5967 865740.0783 144920.2173 253020.8665 269792.5021 390248.1472 147351.0983 259110.9263 91085.88626 184901.9969 591492.6699 322615.777 289753.2461 26371.16816 615622.9586 Cysteine 76 1045.493336 117971.9372 14473.49738 5988.773497 13017.74234 9138.466304 10356.0029 12596.15297 16383.638 4741.414943 21070.74127 12038.61917 8605.313442 10177.07741 1227.8799 3248.604423 6087.417418 16508.62734 7047.600989 15778.82794 14824.20355 16570.87902 14510.92582 15754.93899 15775.55896 16015.21364 17733.86515 15134.84233 1227.183545 1887.542584 2374.722562 5168.391651 16971.61838 4099.965349 15874.10786 16631.4523 11115.22046 14790.73167 10197.6142 14546.38069 13267.08029 12295.27876 14787.34694 1516.836292 27792.48479 38255.8411 32868.5024 24937.46688 21142.63094 42820.59526 27232.11455 21841.74415 26539.83541 31700.81407 33864.28958 35637.46955 20529.46747 20992.09865 19624.78408 24343.41454 8741.329627 25562.96652 9299.033566 1844.981943 126569.7135 678.0991767 Tris 56 162247.7287 28193.75914 30798.22817 46417.29196 37370.23859 36001.51868 40118.35588 43411.35967 51411.75021 91077.98002 32520.27985 24059.73452 88057.24241 43838.8466 4538.577311 16296.49193 33074.61827 76246.8869 57658.74354 127542.0455 120615.6866 130350.4284 69904.41073 104202.1689 110723.7892 94667.05922 100185.2779 102693.2432 124271.4405 7568.903915 24990.55293 36638.217 88640.78102 75697.01541 143815.2202 101660.4097 126642.6992 92790.43835 101466.5676 137061.4723 92468.84292 110578.1613 91424.46192 106057.0277 19380.38864 20845.97108 49331.39405 55680.20561 63646.45814 34226.41654 70347.89312 61315.80218 37260.87293 76345.65931 19108.3897 34571.36757 61742.92476 30404.25831 40732.67174 43717.8106 127163.4788 58004.19036 121786.8131 83446.78861 19488.37068 102501.6282 Niaciamide 80 82058.59552 6060720.257 3637616.719 1596443.317 6068474.754 5330796.01 3143876.181 1777596.393 2497599.114 2500793.693 3547027.839 1399534.662 3976960.794 1292955.825 93640.22565 330807.0877 466072.9598 1847070.968 639170.0202 1416963.76 1730947.36 1655675.296 1514042.976 1640052.484 1423657.412 1302415.663 1243818.577 1118730.157 121426.4802 99402.21904 533468.6992 402136.3825 1362572.053 443350.9375 1519202.402 1711652.908 1282006.003 1543701.719 1289055.495 1549549.572 1366216.255 1156821.664 1137518.009 73428.45448 1668599.529 1418551.429 1825526.91 1301477.145 976785.0042 1933674.484 3734393.828 1393688.687 2348497.779 2617064.031 1406744.279 1020550.289 1183891.656 1286558.968 1388941.641 3932429.17 4158350.181 3868897.992 4034675.197 89609.00875 12043181.8 105101.812 Niaciamide 106 22369.29984 286444.8282 100758.9877 33953.89079 157745.3945 140565.8727 77115.37696 33347.04253 64823.40191 78601.09073 96855.67738 37405.47103 91725.43683 40153.99196 8252.299483 27379.36319 11864.35306 27782.45066 21909.84698 25176.10629 33686.05872 53086.2042 24246.44154 28708.31954 35486.14776 38017.11685 22310.09584 20450.03937 13678.91048 5008.244311 11974.20435 16464.67903 21541.20736 19899.54597 38133.10552 25553.89717 15509.22127 35232.04063 27284.38078 18335.97662 29544.10029 25339.97161 17100.80556 9147.204945 46161.2279 28873.05091 47098.42425 23911.62205 25713.68116 55166.52788 92666.89814 51948.68 74541.01705 72544.78096 33967.46019 36231.29143 43781.05383 32267.07991 49398.62572 109651.6506 111186.5569 143700.0411 87028.41355 16033.31692 351275.2231 26388.38114 Picolinic/Nicotinic 78 POS 24023.00514 250237.1162 311150.5237 61449.57943 285291.1178 121385.6875 73280.11855 120027.4774 70479.80779 54036.4071 121033.7402 78802.19028 111402.5573 99211.97652 2445.203794 8437.054764 25874.37973 37868.40301 11967.54337 24710.89407 39775.42686 23301.81027 33172.0605 45034.63461 35988.21598 32565.57532 30402.39797 28925.48239 33952.85531 4943.18774 12390.69352 19523.82318 43321.72755 17055.87449 47120.29574 38712.93137 27815.23965 32706.60678 26630.6446 46851.60866 26316.73961 32557.46865 22669.34667 25679.71173 96251.77287 133694.6759 106885.8179 75198.29436 81352.43286 106641.0839 123099.5172 66778.26035 109649.1154 144991.1192 143512.3404 129119.0643 95228.82761 89057.3899 106519.1524 124453.8533 118777.8378 122505.1679 130052.6855 26985.00199 289904.5846 34943.04823 Picolinic 96 216375.6021 573784.838 111850.137 42232.01995 218203.1291 186484.5997 126530.1326 61686.06556 28766.66466 97775.14797 145074.7943 68455.8743 162811.8023 6376.12795 3326.118938 34597.22068 29218.25194 64131.23355 23355.57044 19488.14412 51410.61644 11850.00473 90875.55913 68180.30194 11038.89817 46662.0397 17823.68022 409904.5093 6171.94375 7066.588484 13802.02575 252324.1815 110996.7133 23797.06158 7613.368123 46192.37928 33965.75611 134643.2682 69258.93653 34179.93688 48703.19341 43841.82697 66760.86838 94299.92719 49706.44534 98999.16904 69488.50367 65640.5437 99761.79048 90891.86875 108115.2787 80611.06211 107991.6279 160747.9069 102860.034 46567.48372 78505.984 181525.6616 187553.202 188740.5397 191164.9279 829773.2435 297929.7317 4-Imidazoleacetic 81 POS 2762.51552 9787.755397 546631.49 100148.3589 324888.9036 779404.3426 61434.94989 136267.8081 113220.6886 38398.26418 130480.1714 43299.3822 107309.9066 91055.34085 6766.798086 35188.22433 62419.21859 192206.5024 59790.66877 192065.1822 188855.8509 209180.0067 207259.5817 217933.5122 191381.2778 207130.21 217885.4134 228784.8386 3363.023615 10551.55359 37568.84245 63403.11522 201018.0283 57285.31693 199910.5206 215071.4385 219450.3807 222458.3051 206520.5187 225035.2649 210139.9374 216584.712 231354.3388 5505.849205 353527.5769 314449.1867 325856.3087 234927.924 241321.1563 357543.9267 192618.7767 207085.2805 250048.4146 333286.8232 398637.4193 290443.9989 151013.9724 131409.5892 255700.3207 181722.5216 135125.5686 220392.8058 158028.6971 3679.870963 10127.2908 2749.487717 4-Imidazoleacetic 54 2754.521844 1758.943744 88385.61015 14703.93695 43363.30114 127560.9039 9281.193451 19038.30614 15945.44092 5252.13987 20273.04806 7763.162446 17560.80401 13714.46347 1171.372221 5931.308868 8269.588353 24091.88404 9807.091062 28208.31882 29986.23585 29506.44604 27938.29068 26081.69868 32871.02051 26648.91092 32512.29148 33434.57384 1691.269172 2009.91125 5185.66775 10382.16347 27566.17592 10180.64123 25122.94496 27939.70748 28654.69075 28393.25559 26732.23407 28092.5689 23786.92492 23235.37604 33646.43072 1625.996606 52470.64941 54195.45114 54095.07039 30254.51108 39156.95331 54387.18966 30594.21432 35134.29681 39412.98246 45876.43166 67453.98669 43496.15021 20532.54121 18546.69074 37640.76943 27895.51172 21298.4197 28739.30996 20396.682 629.9460096 1750.34913 1540.192168 Thymine 84 149613.1226 88279.83211 28555.8931 15691.59575 35903.435 27125.4088 31232.42379 33680.45909 16670.5799 5320.362162 22853.60405 22452.66227 28524.36248 34974.41609 11496.99173 26829.61623 20933.67678 58003.95757 10407.39121 65173.85566 50343.75463 62448.60906 50806.15912 59462.17139 50606.24788 32739.93691 49537.50549 53353.18019 117619.0232 9561.214291 10010.37101 22609.29399 57394.10482 20046.56925 67693.90522 58005.78282 54240.19571 31967.35502 77719.16708 65833.52599 52840.71409 58982.2861 43344.50698 111366.4695 12137.93198 17561.43852 12254.45194 27064.89072 19379.59178 29020.41368 22109.54158 14892.58304 29416.69563 20683.91722 16441.38787 31202.98443 30627.69894 26576.22209 25876.58776 19676.65949 26132.07544 14510.4062 10228.91151 78630.59642 74829.70305 99153.45878 Pyroglutamic 84 8013.001292 13890803.12 6108299.088 570283.9156 3288305.143 29857731.36 1959679.848 1856741.106 2665545.564 985343.3797 3447438.517 831866.2519 2142778.387 744293.3752 27791.53406 297088.3454 517544.6632 962625.4653 471641.7129 1128879.497 1145492.154 1057704.279 1063107.888 1116403.931 1271237.722 1273942.236 3113270.616 1434585.046 6585.892953 70792.6272 196108.9337 476087.5002 1140511.916 513098.6774 1144953.63 1040262.047 1190284.802 1256703.224 976995.2374 1110572.52 1198774.567 4122677.721 1502038.04 9892.622109 1815522.722 2198730.36 2159047.482 856723.1563 1364808.68 1777642.531 1572079.791 1169283.678 1564585.681 4417877.336 2207299.67 1458232.008 954151.5649 612475.3123 1781889.819 1162764.489 1418706.568 2184762.369 1492620.945 7637.629232 15411743.16 11341.64181 Pipecolinic 84 1751.896375 172375.7376 1271668.205 825009.5906 2410426.289 756349.8927 1027988.358 990068.3096 908519.5097 540093.697 1404052.916 660434.0545 1150846.078 788192.4119 28698.1479 161880.523 263872.2777 1000223.252 253791.641 995518.4363 1049252.986 937251.7267 1033985.791 931474.7244 1019803.304 990983.4098 1025631.674 969444.1452 4846.375403 33698.69651 136191.964 275354.5275 884173.5696 259480.6826 989189.7753 963452.4628 994881.84 974692.1814 1001473.118 1071018.906 893083.5664 954644.6374 936453.6393 5296.394883 1520421.649 1937581.155 1647654.786 1091709.596 1114983.955 1392438.199 655930.7711 1260377.904 1234218.865 1878330.583 2004841.61 1712121.043 1430574.954 1325876.627 1532033.708 1350007.55 690653.2241 1381658.873 714392.8168 7314.349051 167757.9327 5037.770946 Citraconic 113 124789.1252 1444.334923 2062.201729 1611.018325 9754.685879 2174.494483 2759.477088 1873.687922 2268.513186 2886.660405 1364.310876 2727.408912 2087.019743 2460.983022 2202.466033 1630.013715 154087.4313 4227.404402 90280.72682 149829.813 90481.11845 139511.9904 147701.7765 142933.0233 154058.051 158915.3609 160009.715 121650.0073 3159.705484 1782.83046 5826.739175 145079.6873 1610.375558 94313.88311 173705.2099 111451.0338 145817.6457 125302.9645 169032.193 194415.2574 174058.7806 150705.9767 125190.8266 751.2478466 3920.154026 2342.162025 2637.58133 3557.099452 3679.11658 3017.499751 2713.067371 1140.37363 3647.876754 4507.845511 5083.478204 2121.475296 3596.911925 4219.429888 2184.745938 3960.196346 2008.871063 1474.059531 112567.9217 1372.920454 149350.2862 trans-4-Hydroxyproline 68 4086.370851 5785.092057 358325.8156 446598.6435 312397.5246 449656.4233 540296.9912 667061.1174 766257.276 761662.5438 1318462.386 1018081.551 903978.6336 609488.1465 136627.7184 700224.972 1274403.479 3377825.352 1183096.895 3087129.334 2792725.327 2879560.237 3084149.516 2864575.5 2837179.66 2977262.039 2929556.557 3205569.034 6146.524177 116257.6419 690703.8647 1210602.197 2783961.232 1086452.499 2642842.867 2375340.302 2714580.714 2656567.427 2583470.657 2766071.214 2503868.986 2465457.825 2834121.009 5186.63184 1685247.659 2631405.468 3100542.062 2707164.808 2822696.701 4147287.329 1775803.094 2734852.622 2453798.88 2508817.287 2508791.36 2293763.994 1309803.729 1517884.571 1816268.993 1777822.851 990142.7623 2017282.405 955763.272 4858.313213 2998.739349 4203.006493 Creatine 90 1546.267401 2609.427736 40486155.96 30386687.06 60658937.21 106505531.1 75878322.76 72250702.94 23771976.82 93813475.26 61671819.75 24758844.16 84521018.91 25508957.91 2378050.175 10279449.88 16734810.39 44638802.78 16451921.2 39899978.45 39851069.1 39037939.12 39458483.66 39490259.36 38553751.67 41970102.93 40300265.34 40695246.59 3185.10186 2139959.76 8966203.582 16569329.89 37648772.67 14765689.32 37244429.13 36107602.11 38615572.36 36927812.62 35522610.4 38557340.57 37141807.79 37793278.43 38953820.1 3584.581233 20239382.26 38616196.84 36207396.59 31713377.21 28581426.43 35752426.16 68005890.26 54489370.26 52785032.53 89152872.11 55051599.12 51835377.04 33229592.96 41059501.52 54373514.52 113576861.5 127053571 122190937.1 119223695.8 11736.59312 4490.954664 4554.634366 Creatine 114 640713.8471 472745.9406 1044489.978 2201690.565 1320027.999 1408850.794 382050.0741 1922410.545 1155638.322 399065.8213 1644246.67 411513.854 26693.44595 165817.7508 283530.9183 737847.0358 251901.8214 699208.3292 694662.16 617311.1413 675685.0715 659896.8151 685858.1279 723739.7171 708367.1498 693062.5279 30847.99832 155001.5415 243688.2514 623603.3337 213329.4181 600017.7586 603894.0614 643658.819 604667.2032 637066.8934 649056.1824 620087.2042 623562.3483 659496.7771 329295.3748 684235.9082 600464.4169 536481.3908 486549.1036 603149.0963 1195490.739 967539.7811 906169.6453 1803611.942 969691.1268 895991.1619 545641.4523 705246.3545 891332.8557 2413789.707 2823294.595 2844527.235 2704271.362 6-Aminocaproic 69 2114.51603 17657.25592 114573.4919 95512.31873 187739.6017 385393.0169 237460.1188 242310.5183 75485.86674 319825.9212 181538.8971 75872.03695 278507.4355 74713.02668 7371.900644 34370.68451 47703.41211 151031.6819 57602.7003 120154.8397 127591.8467 120894.1184 129328.0593 123894.2766 135377.1127 149679.3917 133448.4016 120872.9863 2702.006005 6642.758181 33990.22256 41198.59451 120193.1739 43403.44507 110899.0781 99506.66757 139606.6696 130751.3247 125385.328 131559.2801 117708.8876 130329.6207 130803.7833 1223.07543 67564.88792 110986.7147 95174.06649 97086.53715 96874.54401 110587.3617 224847.6376 161544.278 179138.9067 293333.6858 182202.0982 166379.5662 85975.74546 119280.7932 156528.3546 399200.3411 484002.6738 485503.2607 432500.1641 2298.77228 16560.25636 3210.454542 Isoleucine 69 2886.671809 48717235.73 14660400.68 5775193.947 12349051.83 7280853.726 7215432.711 11209850.48 9323657.397 7087243.231 9236890.482 8921807.411 6726595.855 5780644.682 123840.5002 717714.4891 1128125.358 4130046.718 1221411.732 4150145.586 4666112.076 4804484.988 5090411.644 4663768.93 4910329.072 5031624.616 5087780.296 5088608.2 1176.115498 143115.2324 722926.2649 1392879.461 4902750.242 1210583.158 4862007.455 4797662.107 4915142.227 4980291.385 5082721.876 4915520.86 5027634.739 4583305.654 5413126.858 2728.565747 6716128.182 7727430.051 7021970.173 6346603.337 6589373.017 7677358.642 4851533.172 5609778.351 6179166.806 8089297.208 10260612.4 7631037.855 8467554.845 5402363.998 7918118.029 6058429.583 3642903.569 7016607.682 3738364.873 2019.73806 47254706.24 1333.280081 Isoleucine 58 293.0433231 2465885.576 656481.876 287805.5253 599538.3045 355520.0182 322109.7169 500155.3959 444149.1475 298334.94 400375.0218 439708.9569 340111.8474 224178.2444 12658.0485 28694.14515 54947.78078 189690.9148 57586.80715 189810.4409 177304.7254 190110.8777 198188.5594 195764.1603 196174.8841 194554.8296 217590.9205 213066.6534 355.6336698 8925.996732 32959.74388 51343.15053 192783.1334 47996.97272 183414.7864 201521.9604 208408.0164 208942.896 198080.0746 216014.6423 191805.8064 188732.1568 232449.028 259.5664723 300713.2268 364517.6338 281818.8536 255351.7597 266205.6939 324118.5354 198768.7491 247327.0554 245214.5897 373024.9717 447604.3088 323102.142 383555.9822 250507.2646 308994.8674 270416.3696 149675.6521 282499.3689 147537.9331 2458451.219 Leucine 43 5260.066761 17547618.61 7869701.779 2921708.348 7054095.638 3516215.042 3523716.866 5997827.005 4768923.784 3762644.951 4359735.889 4728625.347 3698184.579 2646759.725 106443.3132 508118.3185 769292.2024 2855509.58 796213.1822 2682703.166 2738036.685 2795718.906 2861723.893 3031130.759 2876378.852 2799890.611 3074039.253 3031754.457 3152.911718 140833.3059 454724.8362 848466.8026 2845315.532 809096.3367 2617819.968 2881031.296 3023741.235 3080993.63 2892625.202 2971654.873 2843407.453 2597770.121 3186728.344 5295.390455 3416130.446 4144878.023 3866304.642 3717551.558 3749594.595 4065733.708 2591743.214 3205819.692 3299634.422 4442883.792 5328646.175 4027570.537 4535165.828 2686969.013 3516735.909 3070748.654 1875733.824 3659724.542 2214163.624 10647.17238 17529965.33 15979.5522 Leucine 27 1205.394703 2058891.177 876345.1773 330696.4994 837846.2699 401644.3135 418312.3753 699226.2057 534299.8862 418868.0873 510275.8788 551743.831 445589.0447 277823.1043 12368.70191 61520.47806 136619.6217 467546.4342 97650.80927 452086.5685 438488.7726 449350.1591 335962.0036 471081.6216 463853.1536 439658.3593 354762.6477 483255.2931 58.33138594 15532.27737 86674.81556 108832.3059 453611.2436 134037.5695 445690.9812 342735.71 496453.5706 450306.1764 489097.0887 478244.7175 455915.4287 362497.6896 519820.7872 64.62477872 418497.1519 486034.8229 451689.5968 411405.5685 449601.6725 491626.1081 305507.3581 358804.0622 376714.3222 502539.5191 632700.4665 505587.6441 482300.1404 306662.0005 428126.7324 394660.739 234179.6889 439219.9337 236088.9568 451.8592532 1864119.011 264.6808126 Dimethylmalonate 101 2053.554543 1342.99537 1182.367089 1725.935131 1647.914561 884.6026651 364.7254262 1354.335768 1518.870642 929.0938925 1198.727819 904.9519736 4538.121977 1374.050659 1372.532714 1640.522238 661.44052 1653.692118 657.7712322 718.3420686 1317.834932 687.3598806 3747.433814 1008.52107 1000.718074 1802.040944 1507.39527 2257.274215 1727.799068 1389.085686 1657.69127 933.4782091 625.833916 2366.772573 660.2950574 593.7736602 2552.147502 1813.443179 699.3772649 293.4380011 2546.564411 3648.847758 1342.349825 1018.056039 2195.329252 1290.403895 2363.625984 684.0431353 888.5902426 651.3203284 1289.798698 2009.449448 1055.847479 620.3553696 698.7957813 1201.286546 1225.898921 2033.066385 1741.614106 2348.068656 2666.663831 2255.445725 3-Ureidopropionic 90 POS 7040.090205 6295.994935 1775854.6 517399.6776 1972646.591 641364.1624 978663.553 1126624.877 1174520.159 600749.8658 1611399.562 486939.317 412091.0171 391841.6155 11738.76786 40349.72477 64705.50927 177235.3776 52003.02405 177144.0912 180579.5939 176308.2751 198323.7724 185499.5163 172475.0994 184343.5718 210084.5058 196573.4622 14241.09858 12580.03503 38172.12599 54439.54266 189351.5525 51831.28136 183272.9437 173875.5444 189712.5516 203218.7864 168939.491 180048.3565 170099.4682 174872.4425 192604.8163 11814.52226 570974.6917 585194.78 816914.4334 223918.9894 265448.0158 505420.3296 764875.8832 237096.9531 263471.6866 734717.8355 529657.4868 362863.9069 508971.9664 223828.5107 607795.3166 507863.8892 209481.0473 522350.8102 195698.4352 7733.23866 12566.36033 5437.776121 3-Ureidopropionic 61 1712.87381 2854.269746 324471.3426 331911.6315 583546.7779 390787.1279 627863.9313 389840.6115 706466.2523 606758.1423 434970.2077 337185.7101 150560.0669 272762.5982 380178.7225 196605.546 862216.4763 336725.2224 130457.3262 558187.5146 427702.9333 803078.0587 458047.1467 502566.9162 189300.2786 383254.509 514105.2561 428661.487 424731.6126 361041.5877 419157.7153 722.1393221 528.0676721 1007.693011 Asparagine 87 2948.144856 1394032.342 789130.4247 210684.7787 343788.9257 229606.5971 297325.2258 288426.1895 422996.9254 229425.314 516012.3475 238306.6934 397102.5648 228651.4821 18472.19062 96341.70889 172328.22 518732.258 178497.9116 602573.0695 522191.2664 536625.2609 553347.396 635618.3498 629752.7416 638668.8582 623857.8476 470332.5478 1589.50611 40698.44994 170036.5024 243678.1071 571210.5158 213076.5914 596790.9153 582140.3279 640349.2403 588031.6885 573239.856 642230.175 616767.4845 609864.6508 670183.3368 3829.426278 361494.9881 589473.2855 508333.0545 484468.0316 529595.2192 699487.2788 496469.6648 476633.7615 523469.2454 614478.0642 679275.3843 619267.9564 312062.6759 348774.6228 379053.6662 413132.9621 301374.0755 494823.0918 296419.9745 4238.413492 1493447.135 5178.560413 Ornithine 70 79302.35859 55195.30564 15272919.64 8327233.854 14948742.42 12714058.78 4427042.692 6305677.289 5453310.915 641978.6415 15568585.15 11759491.49 9831355.189 11704149.71 831408.6734 2030698.948 3994355.661 14557524.64 3808292.974 14589355.89 15530647.04 14992175.99 14705223.51 14345909.37 14823600.49 14714272.54 14730833.78 15705866.13 624954.309 653194.9705 1706087.997 3552190.487 13839044.77 3584183.149 14116766.71 14097915.73 13679374.34 14071283.22 14343772.28 14536220.63 14349449.93 14575932.84 15196209.56 575528.1159 16015272.77 19912561.3 17238894.34 18126072.14 18644976.69 23255926.22 26348691.68 15803266.82 19036986.11 26168773.69 24065529.2 19609277.26 9409087.295 12662370.3 13924897.7 22000198.09 3556469.525 26472760.62 3034852.63 357014.837 215046.1611 135755.9808 Adenine 119 4305.044479 10338.32863 22637.39683 21916.37612 32858.56194 30170.78688 21746.83535 18105.1485 18719.41671 10355.27035 22094.844 13191.88575 17341.60839 4301.151582 2761.543145 6652.306923 16185.13254 20359.985 5686.015682 15523.28961 17775.0479 15121.03606 19349.68515 19834.82017 24194.76523 17315.95684 26561.08923 20642.69949 1892.006235 11175.9896 3910.394233 11811.34681 18479.80789 6595.233539 17606.60129 17635.7202 27601.74855 26048.88551 13243.06889 25987.69605 21775.37489 27934.18482 29129.58367 3017.822568 143321.2473 35720.72459 5103.600585 14943.03971 15958.3938 33196.07031 288179.7778 14345.55727 20501.2845 522956.5483 113809.7395 16345.97024 14105.22616 8226.182034 50148.09639 220251.1588 1556545.886 285017.5284 1674516.836 7734.765551 8155.648907 2806.881566 Hypoxanthine 110 4967.76576 3190003.683 6371096.114 18322.30021 9170.957325 9855134.712 22146624.76 41020.83061 19779350.76 184688.201 39747958.83 22268.8767 31782260.12 9584.897811 457765.9291 2483834.917 3922169.238 11599686.07 3156902.974 11729742.38 12284492.2 12444790.41 12251328.92 12274289.89 13180003.33 12493298.25 12875711.35 13661859.42 5020.862744 642169.0403 2153065.96 4168337.528 11849515.63 3726860.464 12074856.06 12203621.58 13138036.69 13180148.24 13239846.07 13152992.89 13355082.55 12695080.58 13552341.91 6376.167503 32741818.88 24455033.84 35357972.74 13819205.05 13807641.57 17709208.04 33602532.84 16789086.58 12023670.21 44543466.59 27655217.25 7210363.419 26046673.42 3158388.546 21474628.88 32232959.06 38845061.9 36473974.66 39996655.04 14219.04045 3228218.122 10501.21693 Hypoxanthine 67 439491.5676 1011463.671 2935.271805 1948.954132 1450686.282 3626945.466 8864.341866 3086629.828 41496.19954 6096717.004 4485.995202 4937187.966 1211.444549 82000.70146 381691.2367 631779.0892 1850901.044 620088.6323 1927872.699 1834778.145 1821079.265 1932908.353 1844078.93 1941555.172 1927649.302 1918525.282 1984345.501 77506.90833 381659.0095 662963.7638 1916142.808 584234.9452 1869958.774 1804113.641 2200270.889 2070517.456 1903700.443 1948202.66 1878939.761 2048788.598 2115087.042 5275552.758 4063478.988 5698470.091 2278733.352 2248816.406 2639094.429 5884844.065 2695576.92 1881048.368 7339662.961 4546800.569 1190467.532 4365619.765 527231.4323 3101625.169 5230314.12 6353850.19 5190935.827 6109097.699 5799.98866 517001.5877 887.6266792 pABA 120 3665.407194 89357.06201 151433.3339 8394.274009 3113.722827 237025.3421 652545.9014 2882.657483 470839.9429 11113.80308 1086315.303 1271.929902 709239.4609 4998.116213 11184.70753 56883.67345 92954.81766 279879.2148 99314.76111 280184.9279 332567.6886 275256.3397 293673.5949 300067.9577 377954.9085 336075.5641 339327.4378 325972.6752 4905.557054 15569.62212 68042.52893 93924.25546 342924.0044 102512.257 305496.5564 309555.2998 322504.696 341333.1518 326064.0848 304453.6387 306472.7177 327222.7286 341648.0822 5343.640381 872832.0494 685778.0498 848232.7517 321333.9173 398866.3296 419583.9972 989686.5026 432654.1586 296456.9389 1239089.821 695210.7602 152718.438 610498.7526 88779.20424 592006.232 871364.2057 1050245.478 941341.4707 989957.4555 4696.12701 89528.68282 4425.005361 Acetylcholine 87 7233.661233 6255.544609 5493.37473 578.2352672 2804.219525 27596.67201 19673.47475 417.4434263 4861.929187 1782.287068 7595.131283 3644.688014 1784.865751 2999.545622 2572.358239 4528.78132 6527.43438 11141.57179 7464.977828 3197.102007 1278.369786 6798.363347 3461.510509 6115.517942 10782.5668 3479.202176 987.6665677 1348.676483 11632.22616 1316.7806 704.2486724 8404.371172 7153.907633 5535.240631 4049.654658 8036.568367 11295.77616 1450.833554 5709.580695 5543.25603 2147.979178 7457.842847 12458.96912 4212.138857 28735.00506 4228.772825 10510.14268 6125.797481 2429.352589 4170.025435 2398.962559 22722.96376 6012.058649 4660.482772 4107.88143 1478.30395 4184.19317 5484.07306 3670.858348 2268.728205 9874.82865 10036.37457 5441.998674 8671.338913 Glutamine 84 8784.555507 79163734.87 11728431.46 3383058.151 8037928.124 8250887.096 10615111.47 13501024.24 15027291.98 5458686.917 17575186.87 9440828.736 10671789.97 8263428.628 586990.3688 3148068.838 4671642.313 15027408.4 5607528.021 15671465.02 18408377.41 18049208.12 16610514.68 17865328.02 16927790.09 19960966.59 19473910.14 15684751.12 12287.97748 861924.1967 3767590.692 6043129.36 16396486.08 6045736.825 17126675.82 18948882.64 18440467.04 19588444.77 18036304.98 17712916.97 18341734.84 18119940.28 20243625.44 18607.95565 11724406.13 19148600.32 18039180.25 15228514.28 18490422.18 21186850.72 13673284.92 14381126.87 14431556.14 15872090.58 16580811.7 13784788.62 10748114.29 8792203.499 10920964.71 11495400.92 4845175.352 13176071.55 5252027.566 3742.032224 80784280.59 24267.20362 Glutamine 101 3263.273259 49043374.85 6606289.625 2003159.295 4709272.723 4483252.086 6979198.94 7688083.209 8699228.39 3156964.811 10401544.58 5175101.851 6098412.952 4502317.905 347287.6531 1711430.07 2681841.521 8937568.784 3015326.066 9167013.053 9579816.612 9642217.295 9992897.515 10383572.68 9598853.068 10756183.58 10238546.06 9349490.662 3723.185421 431968.5123 2088539.074 3103204.726 8668463.726 3302135.804 10456230.83 10136991.44 11126211.27 10227058.31 10425055.75 11006341.92 10627566.3 10417810.14 10132150 3610.907234 6602640.507 11120085.49 10984452.34 9069580.981 11107583.85 11613221.81 7704211.389 8245208.497 8908191.353 9451619.769 10140699.17 7842913.414 6093894.687 5107343.811 6868679.442 7225077.907 2996998.561 7598294.119 2900151.489 4804.779363 53212542.44 17291.05415 Lysine 84 103363.2178 58433150.02 37266186.41 12167207.59 24267737.01 12785216.95 13645561.58 15444597.68 13106823.91 4234854.011 29067392.12 25326115.77 25576554.66 21257520.68 1044417.013 3679184.644 7372598.541 27664746.42 7012304.828 26349486.64 28121861.67 26907278.5 29847363.86 27820315.05 27200993.54 27562298.4 26920738.28 30292787.34 606965.51 953023.3722 3509336.344 6392255.757 26592863.57 6741594.757 25980782.09 26096522.18 27188646.81 26863739.68 28287911.6 27651526.68 27557086.76 27811705.93 29773820.9 583135.0057 35391768.39 52209286.36 41534611.68 38925538.54 36303332.13 43289274.39 23996128.47 35050427.93 40624512.9 48009606.78 48937386.15 42458149.48 26972187.83 31105758.23 35883418.13 36421682.87 13833031.58 38697912.66 13388074.1 389095.9148 87063037.72 959951.3403 Methionine 104 4397.958846 41986475.99 15154749.72 4166262.998 9137044.429 4524176.352 5378339.131 6492224.905 6526038.859 3401471.432 6539921.773 3125446.339 5882580.768 3604784.615 408303.0136 2082440.241 3868498.956 12833945.93 3163318.396 11914969.5 12303115.67 12287581.6 14582769.92 13579691.95 12056696.51 12593664.73 12881994.19 14286219.9 5356.930156 448020.2042 2011557.428 3922051.221 12241672.43 3884391.079 12807842.37 13053765.82 12975582.08 13722265.86 12949783.04 12585454.24 12430343.29 12119782.11 14278856.46 3244.901379 13332407.33 20779517.27 16054262.62 14182662.93 19762027.35 19040924.16 11282576.82 14257245.85 15175723.87 15812920.2 15793165.46 16277474.93 9177640.251 11228165.13 14278928.38 11943301.11 7689155.404 14152409.02 8498053.667 8333.594942 47222284.48 8307.23416 Methionine 61 236.2090314 20748874.87 6569133.998 1635302.61 3928589.598 2052449.988 2551418.692 2916745.631 2662390.396 1482692.993 2731175.815 1504956.205 2519481.472 1481018.565 150765.24 886326.0958 1436626.619 5117860.481 1440981.559 4887016.551 5304378.312 5457600.151 5705844.168 5613910.512 5598981.343 5707426.772 5794490.52 5900763.572 184984.8016 900596.8703 1506945.862 5572351.416 1609795.899 5375079.551 5422928.64 5500549.885 5878609.885 5661244.218 5789010.001 5385784.162 5444750.492 6104228.179 68.73735952 5384934.203 8704879.296 7122313.164 6669828.892 8187670.212 8731378.212 4666158.759 6015103.393 6677069.599 6821916.707 6762272.267 7504117.413 3832148.698 4589672.994 5759969.624 4819873.715 3559503.255 5834424.024 3752021.167 218.2100367 22473413.08 857.5712091 Guanine 135 3154.497249 11101.26113 3649.67023 2023.958627 3904.380861 30071.07824 4935.007772 1741.231642 1493.066546 1866.563783 8740.599316 1194.69299 9127.596073 1746.856615 985.0872965 1196.609491 2592.950861 2857.691495 1130.718089 3638.543387 3570.72414 3619.521616 2746.56084 4642.079302 3240.252734 5080.959347 4460.082287 6803.81455 2442.197728 1732.446406 538.2828757 798.3300402 3497.961383 1671.119356 3231.555266 3703.383626 5188.139343 2009.545002 3453.491034 3493.079028 4924.563252 4692.524252 4541.730223 860.9894808 17156.58539 8714.190471 13079.41049 8593.49141 6553.254758 5367.975661 17205.64597 4477.495066 7117.868391 31184.39104 17435.50791 5484.65537 9498.830629 3412.712154 8170.08376 11636.83827 47314.08224 17382.69493 43652.23116 1673.647192 14422.8229 1412.576741 Histidine 110 POS 10890.11885 24989298.7 605498.8029 975916.4756 1129144.623 1749336.103 1691229.298 3205565.982 1294909.078 3457325.401 2093302.97 2237019.327 1811452.259 363022.3573 894730.5982 1489139.181 2336861.725 1169654.778 2126051.591 3004607.583 2344147.546 1946166.493 3453315.436 1909319.378 2623877.303 2593250.449 2606197.006 4997.499823 206252.8003 634850.0883 833149.1904 3588784.357 982668.581 2445001.499 2829113.981 3311484.29 4142631.052 3851494.475 3901680.211 3721503.083 2897987.06 2224537.07 6369.445547 2731345.565 4036644.368 3978497.295 3672485.093 4295784.738 6504391.84 3799487.643 4204389.705 3882448.865 5043255.737 5896710.972 3979773.074 3832565.601 2541212.803 4433542.07 3848969.971 1776553.768 4382109.865 1792165.632 7552.451371 58926987.18 18138.46214 Histidine 83 1183.351225 1551578.464 35016.59384 59279.95306 61563.01779 98187.5354 108504.0545 85712.46993 36490.16382 193623.9942 109364.3007 123976.3987 95854.72151 21356.79538 46990.32548 81785.04777 182762.8926 54229.89214 107242.7391 185261.2231 97967.19986 136667.4712 109455.2599 164762.3736 203287.3647 219987.2295 128788.0611 752.8740628 16887.11544 40043.82703 65974.55358 123262.2606 55621.95604 210932.07 80909.59751 158561.4303 217583.054 139713.3721 220609.528 189794.6092 115315.9431 229583.3404 831.6034792 157036.308 216703.2265 218470.8346 203768.1468 269579.2616 348917.3745 203744.3589 214037.7142 196325.858 259339.0205 316322.9797 222570.6625 206911.2305 166024.2235 244392.6858 227387.9888 91927.15904 247848.3904 101620.4291 430.6522608 3239337.601 1705.172307 N-epsilon-Methyllysine 144 932.5581532 533.3610799 42666.76335 24806.57045 109051.6368 36215.68016 34386.1426 23831.87441 18630.81474 10975.74552 65791.8004 57606.31622 58077.84723 46185.66727 2056.315763 6568.405518 9212.623443 29666.7278 9115.048747 30418.94007 33128.18699 26687.27171 29831.23653 28767.66481 28152.1896 31439.6237 31617.81587 31788.07928 735.8500436 2266.5777 4399.520063 8338.719087 30229.92016 7859.445175 32637.17974 29070.21516 29593.64906 33201.68664 25239.10266 29585.10751 24958.51289 27581.87963 30433.38615 748.307584 54418.18662 63363.83933 64950.75577 53241.17202 57182.3598 65966.03596 47523.97434 47593.15846 61017.14724 84530.56325 88071.24467 50008.90948 44179.69138 42699.01682 62814.70295 53576.35179 32732.66323 58064.03434 29947.51395 2271.002646 852.1381429 840.9251326 Carnitine 85 2995.428066 1517.701859 16517195.64 20852625.98 23347234.62 28343574.58 27430041.12 26497236.36 22733042.54 22030587.26 44238288.47 13579929.7 25000754.97 15478389.75 1142626.159 5767969.088 11543925.71 45008781.95 10878012.26 42590760.24 46113349.38 45581146.05 47111730.21 45829613.17 44807283.59 45728043.35 46705231.61 48406549.44 5177.337058 1274527.322 6074850.924 11116953.18 46633109.98 11319373.02 42700793.89 44043798.03 46344726.95 46521984.11 44384909.03 46092294.63 45154701.04 48035216.35 48729174.59 1319.675949 60797746.01 59682452.54 63007824.27 44480507.33 47999115.18 60015276.99 55473766.68 54821800.34 48266135.28 66360926.27 56407530.77 40457886.12 33763704.43 22433182.8 39693960.36 41183503.43 33573217.35 45323415.08 33892297.85 1424.901618 2665.457463 3421.471298 Carnitine 102 4631629.85 6674613.676 6844574.716 8638417.17 7984560.356 7473735.414 6381360.216 6683929.717 13208252.34 3715654.472 7580410.526 4427515.628 297072.8883 1581589.594 3234009.476 13845400.81 2776438.236 13037738.18 13162489.77 14536992.81 14091090.95 13936835.31 13606844.94 13141669.99 14047981.76 15048075.06 355980.9332 1647646.877 3243354.986 13688935.52 3052567.028 13469125.3 13748092.87 14173795.7 14425942.11 13974122.89 13704512.55 14561769.04 13954532.49 14504231.96 19523938.27 20288400.14 19565272.98 14650807.98 15317258.27 20380744.85 17756109.18 17085637.85 15212184.08 23432619.29 19959468.9 12016365.67 11083617.29 6666315.305 12437939.36 12469494.29 10638870.44 14208968.6 10360567.89 Pyridoxine 152 13935.60485 33069657.35 18002.86726 4764.273321 9397.490796 4979.372195 4499.92028 7393.671053 5431.760562 1935.65061 3219.610354 4186.490426 15784.15511 3793.011176 2973.999299 2097.045339 4846.865931 13469.54986 1848.043374 18427.91048 13978.58529 11096.00673 8184.720435 13732.93519 4100.797466 7204.755146 9814.703388 10863.51245 14571.77196 8238.587786 3959.115797 4099.661923 8648.470908 6287.39348 8554.10524 13614.4202 9810.263717 9818.656894 9945.036619 11475.23763 13908.97046 8710.371052 7532.947486 19744.89148 8044.97921 5065.446615 2809.993165 2542.033393 5109.355637 2711.177355 2488.527239 4520.365281 4295.429466 5131.554431 4852.130358 4428.919512 3041.689071 9680.628327 5986.410095 7750.679296 3748.8224 8257.013795 3634.020368 19126.93164 29919357.69 20008.31757 Pyridoxine 134 494.4321641 23516105.4 1016.583872 515.198361 254.3802082 501.0582853 241.1055912 515.0591499 254.3056365 484.6142582 244.5058302 509.3152722 23820234.75 503.28909 Diethylsuccinate 101 1181.526318 2078.86404 2722.693475 757.1635704 3515.918805 758.544906 541.2990393 1309.349324 1450.604455 1993.176512 1394.255288 1204.554321 1526.827532 1342.136985 1587.01007 706.7537459 2330.354242 3970.621521 2023.864972 3141.161213 2374.034507 1545.370022 953.0612073 1972.771449 1323.79268 2675.073322 1733.975881 2710.587206 1806.384162 537.6999471 848.1599151 2011.884219 1347.422236 723.9341742 2357.097962 1742.763335 2031.775287 1463.871394 1964.095025 1499.634611 634.7306296 1489.620674 987.5927099 2397.284725 1364.648332 1453.305062 1080.925134 1137.55521 2018.391382 1308.971433 1559.718233 361.6278328 803.5264509 1312.875888 1296.140299 1815.097102 936.3724592 1623.957389 1314.551905 570.1889469 638.1361657 1132.79766 1302.540881 3325.81918 3307.638407 2505.8256 Arginine 70 570619.6635 189632030.1 31406220.36 12884082.24 5280995.801 28584155.45 19463497.49 25960880.25 16406757.19 7454592.525 38198354.08 47200181.15 49337398.67 32762049.96 3107259.049 9876289.808 18519844.84 57179458.61 16818787.75 56778700.18 57222845.63 54478296.5 57544987.22 59516394.81 57256151.97 57260320.23 57609873.75 61213903.13 1412359.01 3075192.505 9820197.559 17768472.59 55709164 16605247.86 55215974.22 56713378.2 59033400.12 58328536.1 54509513.04 56545368.52 59415943.82 59407725.48 59148936.39 1325364.286 61216574.95 76844774.72 67799489.19 63061316.17 79791800.49 82729523.56 24612904.42 61664283.99 73166815.89 65341782.59 86506404.34 86846622.43 56965652.07 56317922.75 64904130.5 42398659.79 28294986.07 49134078.25 30309382.34 956685.0345 264478822.3 3383112.025 Arginine 157 235409.9558 2564194.679 446580.8172 220593.7623 140465.2777 541697.1268 255650.2688 352668.8246 232267.0865 111748.5036 448114.4396 535806.0815 548534.5225 380281.1829 19177.25592 108225.0457 186760.4417 189480.2761 726673.658 684740.2055 663614.6642 705175.4736 669409.4233 652065.1138 734048.8741 23019.77403 32933.2684 104008.0789 188079.6088 165996.539 674468.0855 677403.0114 631100.9444 710481.9303 692629.5729 10787.37908 927766.3483 784761.9845 882890.7637 937541.1565 985034.8402 270339.4638 837647.0559 1066539.872 1003493.985 634986.995 327104.8063 340996.5904 14473.03504 3838788.677 32097.4993 Ne_Ne-Dimethyllysine 84 768.1204193 218.4916413 34353.75418 29554.76704 52069.54807 31009.22582 23575.65388 24604.73653 20869.45832 14408.61522 42333.35141 39247.84527 22980.00712 32404.48337 1114.156528 3650.402336 6756.445547 29317.22135 6321.882673 28472.71036 32272.99911 22446.93788 26424.18993 24217.80691 25592.89694 28549.41311 27812.15086 29674.51156 1245.54576 973.4842808 4351.038261 6966.413469 26758.75391 4802.716137 31229.47669 26897.96086 25260.0184 25697.30245 28347.47155 25816.94826 27451.95745 28174.66368 28073.91124 1225.056457 27730.08854 46273.22049 45638.29178 29106.82057 37602.89362 38970.27906 21101.00635 38034.66791 29376.68109 43872.28532 48424.57711 42736.64991 29141.20963 31404.8952 40882.66143 32260.28768 23478.39565 41260.19401 22031.28869 587.9469943 1559.297298 307.6790543 Citrulline 70 8289.003223 44433.2947 37201100.01 12034091.36 19592405.01 2515783.745 4911110.879 11452082.69 14759816.45 7645501.121 15263756.12 13536488.19 12808888.79 11112607.58 556508.9152 3738597.047 6102833.738 19215524.78 6341711.397 19494305.38 19751296.4 20002242.76 22189351.45 18667852.84 20442945.69 21972092.09 20233893.9 20779246.93 11146.57624 737569.2125 3332739.057 6745987.595 21412541.91 5191046.565 20893974.82 21848073.94 18210395.08 22783336.43 21241423.94 23545198.6 23302174.61 23253833.63 23382999.67 14036.07113 17010124.13 12470541.9 7386816.578 11609828.26 17323452.34 23101766.34 13496719.36 15767833.7 16956856.11 22022315.66 28198333.11 21448907.42 14725141.64 12709701.39 14799976.88 16024875.65 9334127.206 16882434.87 10820133.95 6541.276783 69141.12021 20733.33924 Citrulline 113 877.8367431 1046.688412 1324691.564 449890.9476 681452.7805 87372.67079 176356.4464 419358.2833 544039.0827 241978.0341 557927.034 460769.3262 470384.1511 363251.3488 22555.07193 120178.9038 176092.9684 720446.3271 252964.3828 706259.5125 789291.3127 760827.0585 735750.5902 755087.1307 725072.7139 714511.5753 863742.6477 837155.8315 721.6849108 18746.08513 111455.651 206742.5332 758208.2602 207949.5858 735609.5474 805372.3764 741819.862 757767.2026 782709.8391 698926.4894 912435.5347 840733.0277 851515.3189 844.7766343 583601.9763 424666.9842 249076.5938 416177.3427 564366.1972 914716.9521 482706.9254 519384.6729 621348.8061 830347.2965 978419.653 693617.041 477393.0784 400243.8938 482959.2618 559162.6219 325293.0265 582983.7611 372157.2796 304.9354054 2457.821884 943.6462949 Glucosamine 84 1767.024715 24992.24558 693.9350254 1252.396259 1745.135872 1941.416304 4745.29983 2111.969877 2844.080226 1521.831625 2890.598402 1718.678388 2236.618808 1741.140878 839.9775448 1359.954894 1264.438117 2575.14379 1575.002096 3777.665243 2485.414097 5722.452892 3320.639495 4174.003714 2281.78874 3187.946234 4543.681946 3750.228683 1684.944021 2313.036534 1716.33552 2698.75023 1782.067995 3377.747001 3456.706252 2890.087899 1810.859028 5994.969283 3203.122093 5111.816993 4691.30256 3598.021386 2954.500822 2288.747407 2643.643751 11101.24 10500.10341 2881.206901 2681.091068 7714.694392 6565.039736 3429.685975 6688.161783 4398.767186 13161.77319 7901.062748 9128.883162 1884.677613 13114.1559 4259.191673 2938.32899 5408.558312 1787.018916 811.4004018 33725.24288 860.24199 Tyrosine 136 2489.67951 45439289.09 32847984.84 7116781.155 20973057.29 8866628.962 10372973.61 9894235.649 10780811.29 7146418.386 10629987.53 7837496.805 9727995.293 7261253.158 458863.1856 2078331.99 3810545.934 14231820.23 3721844.425 12648613.07 13397999.68 13091066.21 13036266.99 12990248.32 13746751.39 13792651.03 14967817.62 13850285.28 2842.95934 443522.9659 2232894.96 3526181.144 13262109.96 3469217.549 12028383.54 13685553.1 13889260.68 13385137.36 13786896.33 12978026.29 13925048.66 14107138.32 15456365.31 6122.881835 14222707 17792253.42 16449181.01 12421275.41 11440576.21 13596044.72 11650808.2 9958523.277 11150982.05 16824990.87 15907210.04 15431680.11 12829865.85 13875246.34 15861956.85 16003253.69 10931571.62 17313829.28 10969947.63 3788.923291 57434340.6 5308.869893 Tyrosine 123 1094.486574 36467665.95 25917237.55 6653993.975 15374337.87 6782089.007 7868918.98 8211012.567 7684830.662 4984332.967 8280569.82 6075446.31 7210086.269 5747280.806 289302.7521 1682434.578 2671086.45 10303635.1 2802085.356 10367266.68 10425787.59 10389874.46 10244243.44 10824959.28 10620062.56 10043427.03 10547966.96 11975599.39 1028.622897 334491.5878 1670459.677 2987092.842 10310690.66 2613336.503 9849377.699 10729372.39 10630947.04 10020207.27 10202842.07 11236906.67 10645269.86 10523219.3 11119239.88 888.0039126 10352752.65 14497553.01 12781423.02 9432301.786 8688115.586 11186840.75 8174645.307 7956429.845 7872601.099 12703081.62 12319321.77 12597262.96 10642649.46 10777253.2 12184627.29 11499795.41 7717820.732 12460099.94 8451633.448 893.7519006 46869453.39 702.3347768 N-alpha-Acetyllysine 84 2665.904652 67616.22937 129683.5794 90918.75667 638738.4684 156429.0707 125579.372 130192.4698 117587.198 62938.44673 201044.5574 79521.61998 162665.5608 112903.5125 14404.68722 42083.81855 67128.39397 210952.5534 80130.51508 209619.4552 239693.5612 219593.3922 208118.1614 214259.7396 233675.9363 240325.4382 218170.3044 233071.4375 3567.691988 11677.70561 43012.6106 71219.0374 203915.1923 54989.26031 216856.8484 220416.2626 268581.8966 226193.7718 234728.5532 244960.1686 239950.8299 222809.3769 248313.9556 4878.05758 199867.6419 314278.6247 314565.4245 159129.7513 173082.0824 258919.7324 168015.11 149663.6474 171990.3092 366232.2787 401077.328 188271.266 255090.367 158321.23 254956.7237 232312.0934 157907.7554 253067.9288 164152.1749 1910.467328 96688.1737 3474.179876 N-epsilon-Acetyllysine 126 1043.312795 8815.868916 984994.958 448154.3845 1228421.277 436500.3025 482919.5349 551141.0234 423565.6355 361095.2023 506129.1903 421447.8316 428692.281 472436.9971 23765.43621 111356.1759 197523.6531 775450.2475 199473.6454 740871.9332 791481.953 746964.3196 739772.9846 735871.6729 743032.1379 740997.878 716618.5553 826867.5181 1799.980217 21628.6996 98111.38023 190934.3613 727463.9316 200066.3069 702917.06 752633.6005 791675.3452 743676.4239 749404.7946 765582.6444 757782.8343 756642.006 841295.946 2616.29131 729529.9096 930447.4522 885605.887 679531.686 680728.0418 758809.8872 548194.2482 704421.3584 617118.8081 958882.5068 1077351.805 905317.379 743143.5192 733162.184 874160.0856 793219.9437 540562.3753 864238.8565 582649.4586 745.4142563 20202.90243 1315.765195 N,N,N-Trimethyllysine 84 969.0738172 777.1089023 2107664.868 1902579.897 3117891.687 7023079.09 2374351.451 2171235.25 1238823.683 2487362.214 2320336.224 1598484.251 2278980.405 1656316.89 32610.28862 123111.3423 223446.8039 1056155.874 232876.8226 1133756.753 1098663.052 1014873.336 1162350.564 1157559.423 1174029.803 1184106.865 1126443.218 1203397.695 4128.576374 32327.91931 128961.8137 238449.8353 1064360.269 210731.0943 1102471.546 1034441.57 1090161.651 1135320.21 1190516.242 1107848.342 1133115.873 1128491.937 1235968.53 3643.755745 1353231.681 1501812.69 1879670.605 1450093.192 1446580.48 1638905.231 3607787.703 2202677.688 2070064.49 3171053.952 2204050.514 1533544.069 1343947.761 1277408.212 1425278.184 2868507.835 2752936.338 3257451.761 3017139.27 3973.464058 1897.220168 2847.592996 Kynurenic 144 POS 3881.859771 72910.68026 100392.7991 103942.0303 258299.789 89066.39861 48096.18433 112413.7805 66268.49525 45420.5239 116825.416 40577.1266 153684.4137 57136.49695 8056.996407 28048.66825 39118.18956 106994.0925 43470.16793 99618.52204 99806.22858 100255.2494 108568.7796 111888.4532 112368.8689 119651.6109 111938.4046 116885.8987 5403.620969 7647.201412 22453.07754 45420.07112 115546.1416 35387.38568 95721.2881 116562.8632 110147.1236 119001.8983 111132.6514 121653.9561 121626.8872 111907.7421 125621.4435 4050.941355 134624.0497 270561.4504 153134.3238 73165.58477 79034.03234 124034.9572 95885.49232 83372.43733 95224.72338 378092.8969 411706.8801 278857.9082 185485.311 120416.5434 170143.8774 85519.89548 89649.36611 94144.2706 81020.1987 6946.438284 76294.13869 5396.055435 Kynurenic 162 713.0640245 6615.687336 15256.99189 9364.431562 18790.0255 9266.725543 4806.417148 12685.25706 5244.791576 4616.212509 8324.080955 6037.906344 12605.9806 6314.065469 2057.584619 2922.943316 2756.624311 7484.340108 5005.666395 7232.618193 9806.159702 6873.208162 10419.18664 11241.94192 11177.7378 11238.93953 12126.26982 11216.34653 1494.623598 1100.448229 3204.016867 5384.099481 7911.720704 6078.605981 9789.583754 8262.045857 5052.626304 8947.145923 10003.8265 12941.95652 11479.80637 11471.94469 11817.60766 707.8044557 11148.7147 14256.98656 14652.41551 6823.25284 7351.620211 13377.53132 8243.618108 8510.23901 14223.08784 29628.79085 27353.3825 21829.43477 15879.93621 13837.10768 16495.59249 7547.198956 10778.0196 13293.15419 12136.40726 1225.431505 6385.618297 1140.464422 O-Formyl-L-carnitine 145 2175.816415 28186.57936 22590.21832 31878.40507 16935.32475 19305.31329 25242.16689 34781.06514 30618.10802 19029.78715 32748.09478 29250.63542 20337.37701 32224.32283 1548.246873 3421.490288 5785.560509 15546.39713 4113.122953 14864.95988 13994.3993 12693.99012 13385.78165 14157.50722 12748.06965 18116.05953 16324.04424 14649.82257 1272.680725 1049.993024 2833.817084 3656.948864 13102.32894 3899.524898 14869.19884 15550.02603 15353.03398 14302.34373 12321.39848 15033.60232 12939.26811 14156.01379 17232.53024 922.6154354 20472.67906 35756.51831 27363.55928 25586.56176 25411.23114 32414.84767 15627.81014 22333.72029 27847.92882 27067.87552 35137.873 39194.67263 34938.45424 27233.90938 43254.35372 22878.97604 15060.40426 25850.92878 17723.06464 1792.483945 31601.36876 977.243131 N-Acetyl-L-methionine 144 2279.346495 2817.220876 47305.15533 40894.01355 29647.14087 46508.97697 26091.89501 63107.40961 23156.69211 33226.01548 57117.01997 18802.18284 27849.44609 28318.8865 2963.087084 10343.1588 19964.91978 47502.20343 19297.65671 60878.39515 50834.84167 57981.93356 57297.22173 53374.24274 57551.29504 59152.82878 64596.16814 58796.33014 2493.310662 2962.28639 13931.66799 20469.81583 50515.96049 24099.56526 56369.84008 46173.83783 59104.14092 50454.52217 59806.26146 59422.93349 59741.77724 55142.7509 60581.74175 3035.68253 43090.5556 54587.29648 62984.48839 48074.43085 57347.80935 62208.42899 35366.01064 61476.07241 55476.73687 71043.43132 73579.88347 99311.44079 85952.1288 52333.36893 75193.02421 80721.44574 56147.84547 91394.9465 59802.92627 2687.17641 3793.546497 1736.854024 N-Acetyl-L-methionine 133 7065.062105 5073.0614 20947.33948 19694.07979 17201.42969 18317.58838 18373.10854 11052.72229 1528.654755 5481.214322 2787.099714 1848.990268 13298.77824 2009.103853 11165.5047 1577.719116 1626.400415 2420.638736 3265.02782 1878.877173 7540.182968 17320.53835 1293.119863 17749.15277 2818.034371 3892.07727 9497.754592 10465.01673 498.5829591 940.2682971 14761.64623 16800.98918 8199.032083 2335.46067 11176.81938 2537.51909 2860.797374 10816.9827 19427.61845 1718.605483 2506.63251 15397.61433 12524.26311 4421.299611 16774.69008 1772.198665 14863.58153 10725.511 13246.56247 2938.44805 21420.31193 12770.36742 26491.05397 2271.102863 15060.85391 2797.983892 7647.315445 3090.504649 2132.021446 4165.779426 14557.41864 2587.873082 6412.280221 8628.435298 Caffeine 138 23727.64049 8729.245859 4109.885328 7833.504611 1111.656137 4421.641784 35554.30915 7359.757929 825.8797313 3577.704202 5969.299652 10186.03158 7784.897703 4109.871294 19960.98358 5243.107535 10668.55741 1466.86463 7152.859694 2313.127465 2837.675163 14525.21495 3411.171367 11163.73169 2030.684591 6345.10297 3438.181912 1274.235506 40412.96099 10248.7928 3434.830335 28470.19706 2578.898155 24624.80691 2417.01007 7207.00608 1766.526664 8041.672881 6908.20947 4065.78241 5679.769522 2333.090411 6462.240115 5904.877127 7510.399447 9155.254421 1600.138685 1286.485117 1432.752614 6328.771571 7724.278401 5975.102332 6622.755783 9534.862451 3093.933073 6342.723878 3889.068278 6378.083367 1747.275984 5668.16427 2019.29493 10702.77152 12859.22785 4956.488957 62291.257 Caffeine 135 111717.0527 50374.15587 25423.76811 11179.98775 47879.63555 26070.14726 20361.933 27170.29831 10121.18492 31449.29009 21144.91812 26809.37273 39637.85921 11619.26832 5484.116123 32088.34836 26628.06785 33540.95475 21613.69351 22020.71161 28468.59789 27186.45599 26253.97511 43600.0612 23765.77935 32426.76258 24642.13624 44313.43452 62110.42345 16145.92959 28369.23377 42636.5933 41231.41335 16409.65083 37837.25503 35728.36023 28805.87747 26905.62886 51046.64758 21746.39996 25469.92059 20455.36202 22447.30547 57265.56929 16316.83445 19004.96174 11482.91309 24434.028 14446.52871 20331.67217 21544.91467 35547.02159 26654.97023 8225.191118 17651.64997 20183.13268 25834.44327 39298.88578 17780.17939 16012.80143 18948.53532 24947.78904 20822.41562 99221.92305 40601.24338 76660.00318 Asymmetric dimethylarginine 70 891.8762007 1645.180969 3199533.881 1896885.897 3505777.157 1649815.919 1851862.334 1826509.178 1902376.501 1298857.979 2352074.207 2366040.602 1920721.057 1707344.316 31021.2906 154131.1951 304669.9855 1455390.357 312344.3781 1413645.924 1415963.521 1353569.638 1559506.583 1486673.844 1526349.228 1573715.651 1442667.263 1553937.446 1016.9031 34874.40164 170700.592 319963.6406 1461023.488 279416.3671 1597012.422 1397229.697 1489892.543 1543697.227 1495097.823 1526312.575 1513014.83 1480004.947 1587747.533 1794.541882 1750346.696 2547971.292 2214413.88 1814148.318 1934067.204 2258488.096 1338782.564 2045170.335 1812206.835 2369312.703 2423625.592 2549343.587 1591266.394 1607106.138 2132364.143 1691229.398 1034833.726 1971265.884 1051070.3 1086.453401 608.5130631 1225.287523 O-Acetylcarnitine 85 1177.591703 1373.503655 126993087.1 157880332.5 103200921 190313724.9 133377548.8 172739827.4 159019456.8 131547161.2 155911643.3 155135532 120813612.9 100148355.1 5093451.725 24839009.18 44622670.68 134003225.9 47440764.48 128506981.2 115520666.7 119027752.4 130071498.4 130739680.9 117047859.8 112756210.3 142663906.8 121939579.7 2821.869741 5553263.607 25098998.48 45709862.53 113067219.6 40429448.61 119877981.7 133092108.3 132669997.1 117133940.4 121554806.5 110583534.1 126713820.7 135406782.8 117088625.4 1595.278856 168897754.5 174328224.6 181964948.7 125520907.2 137997466.5 181074495.4 164262286.8 136448159.1 154623362.1 187333276 187143003.4 132571740.6 164305914.5 89443687.08 146424139.1 115378657.4 90087607.46 123271657.6 98937843.15 1127.879348 2883.162637 2925.688444 O-Acetylcarnitine 145 3284297.466 4991001.674 2654819.562 5891176.954 3444497.11 5314144.462 5253829.822 3831219.147 4589113.327 4535445.225 3195414.103 3040067.115 89781.8589 532609.3025 1000505.5 2992950.24 918225.9446 3162878.052 3054977.384 3080766.47 3153976.238 2996289.772 3361267.337 3422244.942 3307817.037 3615373.734 106753.5359 515289.4474 958040.0192 2888022.292 955730.4715 3061138.388 3347244.015 3249889.832 3041982.272 3441665.326 3121738.006 3248966.13 3380712.009 3029360.831 5449194.416 6008347.75 6036687.436 3751301.163 4062212.25 6196058.037 5016993.327 4044537.211 4787818.704 6775161.724 6459125.269 3942490.405 5272968.341 2107284.666 4142126.071 3053201.62 2215640.648 3200918.46 2360328.363 Tryptophan 146 1683.672223 24139075.51 18955504.22 25700582.38 12309100.98 16069098.73 17896036.77 25306505.04 24290897.2 16373326.96 20637791.68 20040513.8 16033702.69 24857874.81 351524.808 2136204.792 3718617.978 11097496.01 3472040.63 10242463.2 9828861.187 11028405.6 11947126.5 11116010.91 12240980.59 10003265.16 10429841.53 11265178.16 1239.176992 418925.2233 1941091.64 3657779.809 10845959.91 3363854.132 10061762.41 11227903.64 10270363.45 11336174.46 11341945.09 10239037.99 12264315.04 9938489.899 10088249.49 2030.157032 15923307.05 24579513.79 21110839.44 16900869.35 18382667.25 23295197.39 13419058.31 18671014.23 19150462.91 20014504.22 22047992.09 31510052.24 26262425.54 22830359.66 28509914.15 17129489.57 12145251.17 20739818.78 11986374.76 2367.677854 25907311.68 1133.149026 Tryptophan 118 8092483.983 6463004.334 8536955.668 4458516.707 5662482.39 6267183.322 8295903.736 8216960.015 5498041.235 7124805.99 7675182.019 5382788.846 8384228.307 121143.439 706077.8757 1213500.445 3525002.601 1122020.44 3375588.286 3682747.864 3641618.318 3822918.192 3383953.238 3716579.054 3751148.925 3734081.433 3852719.011 132816.0449 661489.6602 1255545.397 3597541.675 1159675.873 3525933.822 3672176.606 3722144.343 3917587.011 4001482.089 3791004.663 3642111.904 3690840.825 4326868.542 5180099.532 8525844.056 7898286.106 5915389.476 6102445.764 7975447.591 4683365.64 6149956.204 6154774.149 6877262.589 7907967.279 10837685.46 9054997.411 7613189.992 10224248.14 6469548.516 4151864.812 6851778.444 4186984.813 8559448.925 Kynurenine 94 497.9812295 2102.267096 342506.4514 246806.6175 350161.2834 129502.7135 158640.1771 357485.7446 179503.1234 150526.6016 172518.7243 183540.3807 126225.3076 192819.9915 1525.29043 8245.103415 17810.06277 53381.69592 17121.87679 59439.838 52582.13737 56400.65178 57358.02532 56515.45499 55430.49098 61542.14165 60269.94048 61426.98666 1622.131427 2039.241124 9234.813348 20225.06231 57800.8691 16757.02152 58721.5756 53155.18562 61180.39542 58937.79592 59361.81408 63162.47722 58817.85244 61720.89024 65694.62418 1286.316861 80388.9201 133441.2449 107945.4718 76635.52416 98027.88033 97502.30297 80426.51181 88422.72778 113316.9561 175725.9491 171957.6033 188794.7393 90996.54372 101844.1083 154290.3747 88321.33962 47661.98204 88258.28758 46512.30921 625.7261071 2247.271776 904.9930231 Kynurenine 164 33347.05981 26233.38835 21574.98106 18694.13425 21888.18338 23402.6021 18042.23781 13178.80452 8046.786727 15555.6057 16520.14135 21165.06168 1850.835862 2348.852452 11041.51873 333.8539322 6103.730302 10248.80516 4974.344737 7214.989389 10183.30165 5562.307078 13811.51314 9537.68317 14965.93069 295.6412323 1069.13008 8357.263955 10086.21944 10604.5737 6074.182409 8114.22952 7226.589473 11748.63364 10356.12841 10803.65183 11088.48888 9162.021853 10810.25418 13307.02739 8509.928837 4526.785721 5833.233917 4507.907784 6115.958398 6292.221493 21446.91729 18271.97175 11454.78987 13113.93837 6557.48644 8302.339719 4799.149045 1927.823842 7708.741427 910.594377 30.65809544 O-Propionylcarnitine 85 91051.11757 1546.214729 30322.75627 34882.5465 31318.70768 21190.98153 23014.01581 26645.71948 34277.25012 47867.38918 25768.62037 30401.48061 37660.27979 33889.76853 2396.473369 15695.44702 28225.86308 56081.92541 475972.9546 530363.777 97522.62699 4075.370479 19304.51032 32124.7575 48793.50611 596749.3195 458063.5317 89929.78169 12212.46593 13772.4499 20592.81046 35147.95325 49673.01874 42236.86514 38182.54441 24265.00015 23916.54791 29477.18326 24559.12677 30365.20963 30814.64261 24327.77265 25253.49715 25523.18826 62730.31391 31327.64194 75761.28723 100945.9288 1806.95731 88981.62458 Pantothenic 202 284766.5892 6670721.37 1291115.847 1198861.552 1504881.715 1694255.447 1789734.204 1390800.966 1134763.749 1182837.552 1953089.173 720243.0901 1442835.301 954448.3068 15657.06039 82462.73846 158716.1219 527768.8775 219635.7155 839386.903 650141.4977 608173.5557 543018.6669 712085.4453 577900.3777 527239.1907 513577.3004 538445.0471 301864.0864 16845.25123 98209.79817 156404.522 539545.3529 198210.2656 838824.9788 682847.408 715902.1112 665344.8985 672181.4488 619618.7808 591395.3725 536731.1356 549206.7517 261272.5478 1063252.614 1092119.657 1304523.834 916156.743 918878.1879 1421885.911 1167994.629 945182.9389 1183826.423 1500862.803 1309685.25 1223802.029 1220328.705 919002.5116 1265154.729 1387447.363 1395505.284 1372039.967 1534714.314 284195.5502 6002645.184 281358.8951 Cerulenin 207 34980.00574 100891.3997 26135.67287 18247.03322 25646.24425 15761.93278 15812.31256 27489.68863 14645.16274 42640.08118 18981.43616 13696.60954 27926.04527 23934.02872 25753.21255 23191.48794 39865.08224 127164.6911 22665.53687 48401.23589 54910.72243 52271.91999 56192.74044 47310.02174 40463.16533 59667.59686 51531.08275 56394.0853 30576.38231 9920.21319 30152.93103 95002.36509 119383.3498 25521.66218 54074.27671 65690.28675 79218.2164 65394.9156 57237.97274 53213.04687 77621.54409 58307.93746 77934.50566 27630.48438 9702.219024 22105.44567 12787.39658 21613.21833 14917.5288 10962.34348 17355.44719 21635.002 19810.0963 12141.08386 13923.09081 24570.01846 18723.7798 24294.59448 17992.21476 11565.37972 16672.99743 54466.63772 22476.54054 28279.10356 101497.3215 29791.10446 Cerulenin 89 171567.1472 270373.2449 244866.0519 175792.1284 245338.4176 167377.0277 163357.7163 164739.4408 172032.3234 325241.7423 133925.7248 171919.659 251929.4335 146520.4453 27055.9216 137518.425 215831.7416 710272.7784 139782.5559 429363.4409 492891.4291 677241.3986 652041.5321 580016.6909 598147.0351 694555.5173 687860.8786 606787.2787 209328.9163 21586.92223 103191.1368 261643.0208 687892.7003 137198.3394 453433.5475 565988.9839 635751.3004 714225.0526 436280.7529 583396.5345 820239.5182 704596.8483 690748.8427 162636.9112 81769.67609 164294.1146 135831.899 96181.24369 79247.90365 58010.44588 57108.8463 113343.3445 109922.98 74859.59017 118572.289 131330.2688 96440.26108 173804.3147 123564.6456 116037.1055 147784.8227 158338.4788 208851.1284 213087.5618 192403.8912 152750.5607 Carnosine 110 1047.551724 1309.192523 264959.1437 240893.4523 244556.6425 302441.6386 209238.7882 203363.7296 155135.4657 251526.2061 288194.5208 121806.313 189616.5849 103324.9654 6308.52074 20026.16398 27872.52267 54263.66585 41520.10241 74074.84525 78128.49962 75205.26018 66431.053 70050.84647 65994.99042 69700.39677 75145.04188 71435.39418 1247.80212 3119.488423 14337.01621 26051.23767 69612.91369 36194.83877 75227.3624 80565.30732 85673.91156 75107.93882 72074.81932 73300.12494 94611.92992 84752.77863 86432.47193 1575.338221 94649.74539 87118.32074 116604.6489 69849.8597 67799.59684 70031.0204 123231.1086 80475.93267 75247.79757 114803.0467 61849.08371 50386.4781 97306.3379 67180.84117 127618.9139 399569.2138 388634.6909 372699.9412 402301.4115 2299.857168 2867.552326 2830.994523 Carnosine 210 8929.41192 12000.285 5895.865955 6710.010045 7813.046301 9468.668975 10085.9242 18109.78055 12100.99701 6219.865155 12480.86319 9284.095539 2392.225476 321.4761835 3550.693062 4616.860357 3737.17385 6472.69644 5277.459156 1838.808751 3820.388581 4492.620552 6456.470399 8000.709509 5104.545994 179.0733452 7610.536606 2611.667381 2157.30102 5879.61561 3922.363232 3058.371738 5119.012049 5822.53338 4108.509312 6255.569842 7149.845388 2389.293333 4716.814978 5686.540753 2590.166074 5875.302645 6113.298754 6735.029402 6734.564537 6646.664095 7748.633991 4635.183973 3840.263623 5156.703667 6872.535002 4411.625512 11108.76072 16131.13013 15872.47495 15116.63407 9045.471395 Deoxycytidine 112 6905.316475 1229.440646 719819.0958 1198004.751 929630.1292 2485915.228 1155002.122 1107012.45 1049298.075 803970.2367 941025.9674 1071019.785 1109865.909 1155903.743 26227.8092 118800.4325 204671.0473 619278.5268 192260.1528 570281.5577 615044.5644 565886.7676 601798.8972 638177.3865 597283.4404 644603.5889 612481.7815 635282.9679 6138.885682 23861.83757 100510.6661 220714.8345 604683.8297 186788.0649 628806.6657 600781.0752 661651.2063 625797.6833 649477.9778 564889.0801 588177.6893 606734.7274 609460.9527 4391.963212 637351.0772 962734.2646 890151.9104 787245.6346 857855.6135 692154.3338 425458.1617 783683.3107 854113.731 855601.1784 682100.8209 784591.7713 785404.2585 1181404.784 962379.5774 644884.4342 603764.6417 648619.3693 635660.1334 8509.684451 3415.346585 2937.639787 O-Butyrylcarnitine 85 46046.78688 1302.138984 5311185.06 17108005.18 2968889.467 13020980.02 8632927.221 13511163.86 9702099.064 7123577.799 19490349.95 7685945.115 9165449.07 4890399.612 337660.5737 1706374.49 3265511.537 2726446.285 32547.05187 38650.20656 41879.4538 37187.56346 367249.006 1503264.413 3070180.431 2961016.239 7206213.173 6683341.592 45538.33673 35726310.98 36830016.22 49541198.4 13266413 25553070.25 39130479.49 33133441.21 11900173.46 15661797.33 38108964.1 48011482.41 21678670.79 42196029.49 5718471.968 31534167.87 6642735.218 5895100.508 7810553.208 5947857.338 42210.04818 1474.679489 41302.03176 Thymidine 127 2298.601384 254509.3042 47199.42628 35954.34628 30109.54993 121335.5921 63660.685 38472.83716 39539.25875 34229.73684 61612.17811 35436.21349 61086.08496 45693.34491 2117.573151 11278.58647 11430.51052 39648.42024 12071.58674 27189.56462 32538.71023 28429.87366 26292.78158 37081.93 23847.34054 41108.38682 27433.18541 25218.21449 1693.358289 1632.574379 5887.587529 12090.18554 25789.77403 10611.75068 27156.98093 38562.48674 28455.81015 33975.04946 26410.86151 43772.3407 29398.60636 29290.81119 23133.76614 4323.024426 35190.74819 51688.15949 66151.83239 30858.66825 38280.97395 48279.42192 22438.44283 35830.97106 33071.10044 46288.78029 40251.11475 58953.48401 53400.85024 77496.5828 93362.78815 49649.69139 34979.26523 41317.76128 42158.30542 1557.493869 313165.4765 2163.190899 Cytidine 112 1627.547623 1337092.405 3159131.002 1467025.328 6242336.719 6300634.7 3883812.845 6027960.773 3229075.928 5242441.665 2770411.822 6008223.554 2386901.838 98550.38993 514360.3429 851996.6448 2426736.822 914153.8945 2323980.734 2535734.605 2531110.828 2624972.894 2383265.806 2797604.112 2451166.088 2292873.309 2560118.872 852.8732003 119182.1094 544512.2823 871916.5887 2622664.852 984025.7574 2444127.202 2350557.827 2260706.106 2533854.453 2349983.166 2509170.033 2739359.332 2452872.337 2814222.972 1300.902166 3682292.534 3425289.559 3880371.841 4301106.238 3498681.137 3447863.144 2977548.781 4089598.776 3127870.55 4899178.282 3896928.382 2918650.174 2813218.052 1959590.927 2981710.317 3621226.881 3458752.878 3708493.811 3538928.133 1211.951753 423436.4709 1962.444378 Biotin 227 4209.913885 5541.104245 2487.28369 4999.446793 5488.102576 6497.317786 8460.113133 5443.220981 2843.802368 3066.543279 3835.470295 2725.76221 2449.411097 6585.307281 2972.061434 6579.144019 5549.668405 2794.758181 2910.031004 2196.006646 3464.652715 2117.54502 451.4929119 2588.256525 1505.731141 1278.276612 9449.515804 4194.058565 4551.514389 2255.762609 4835.488936 4298.804393 5907.21469 2448.881855 3965.013946 3905.14261 5060.85972 1156.621655 894.3907991 851.6473893 916.9474184 4846.862933 2530.495383 754.2561341 2514.912513 2420.17258 3606.014035 2438.854858 4925.36867 3441.915654 1896.431699 5036.710578 1314.611667 2453.415888 3635.356792 2487.481637 1892.676034 1940.903073 2545.259308 592.8179444 5160.984634 5886.807024 7063.139654 4903.753434 1665.625284 Biotin 209 POS 774.4866737 380.4065745 614.9112441 953.3892701 1528.086379 1812.634467 2881.558897 362.9788283 600.3170364 407.2972396 1052.275745 193.9228229 338.4056628 975.1128077 691.7812835 195.2685593 748.474659 1600.822214 196.9754844 522.5155699 606.8176742 599.1746373 563.6405561 190.2649567 193.2266319 853.3685848 565.7014227 765.2825924 390.6750153 991.1059425 1105.189415 181.0407051 553.2992703 746.3050296 412.6992451 414.5805857 389.247092 372.9669503 1967.698762 1099.241063 749.0504422 616.5226046 773.5575628 204.1198621 1097.41841 825.1655098 368.36074 1308.680675 4039.36203 O-Valerylcarnitine 85 4198.96718 2091.543615 853549.5052 585160.5429 468404.1012 903742.9224 585310.2372 894706.2053 601520.9196 644750.3247 1291341.193 391772.078 734174.9412 359496.9093 95973.04045 823585.2437 508.5283583 862427.0391 192704.0093 806086.5334 563944.7105 556150.4812 983437.6245 570103.6908 555540.6427 551469.2054 569287.2441 672950.8596 4692.559943 163650.5125 814750.1573 386.8555205 864531.8192 948.0886788 524456.5344 865715.8612 578792.6237 796723.6843 797203.906 647587.4711 602267.5441 706693.5006 587460.8026 4990.756221 1155544.95 1448980.392 1420434.817 514090.4205 961573.7855 968967.5106 1206127.617 489011.7841 655947.69 2141461.988 1536015.574 990589.4686 1041403.804 349162.6439 1311571.838 447774.2034 333487.0152 344056.9895 4380.678785 7673.944783 152577.4795 O-Malonylcarnitine 85 929.3465154 2260.353816 410850.3904 207936.1763 606432.5872 662294.7445 369773.0603 180450.932 91185.5444 273935.3796 252147.9192 76002.92122 305879.386 111627.3594 4593.253607 20536.96846 28522.3554 75701.77579 31555.86438 64065.86658 64226.02567 82681.07052 67309.96776 60220.75648 68742.69997 75905.14539 78330.64266 87271.63468 961.4235075 5021.727106 18348.7744 31650.75368 56022.73073 32836.21346 69873.14414 73744.63748 87912.42774 80122.79174 62479.33125 83418.75824 39912.72921 90752.43952 89143.9342 911.0274787 83581.71532 93894.20453 56177.13742 69757.52764 55519.95762 69082.29228 297844.0813 155903.6573 148700.0914 316999.8435 151538.2095 96730.83251 105394.7133 96000.64047 106524.5912 364493.5429 544602.9617 445135.0649 544726.4446 756.1379391 2451.223358 1306.028501 O-Caproylcarnitine 85 60354.40418 24176.35804 194554.4334 590534.6276 111733.1206 684386.8855 404384.9275 452544.8971 526451.6307 305424.1928 656250.2208 265154.2551 384775.3156 215563.1514 27712.08704 98777.33165 124760.6748 403550.4909 135361.4558 393790.5021 391859.1789 417648.2213 419417.2999 410168.5601 460550.6023 391868.1096 454746.4204 446454.121 52897.94903 22207.32005 117105.0817 130750.1921 389183.6189 119074.897 394746.2551 381370.2674 409993.6622 418697.995 434916.425 442411.4771 404296.1038 415162.6148 431396.9495 53035.92993 1605176.264 1038125.529 1871478.242 545416.5464 955466.9079 1238877.258 1135003.847 437292.2942 471751.0502 1416818.831 1595871.496 587408.0555 1085782.037 158837.4294 921411.4982 225272.8294 219267.7113 231881.1326 204727.7584 70131.16808 25515.53219 66564.7287 Thiamine 122 410.9600233 25224072.04 260521.462 282130.8957 751541.2868 275861.7202 379922.9713 375610.1363 395981.937 255059.6527 963273.4173 272331.6983 373435.0033 206846.3412 11019.32162 47171.14719 89468.83607 411063.244 90302.71426 420559.4148 419320.9055 385493.8918 448701.9957 391323.6914 405791.6898 441823.7345 427191.4922 454384.8829 472.3886055 8358.703999 44787.51681 89221.29839 388765.7307 82835.90548 438314.6035 410351.1532 412418.7245 429542.7379 406139.3473 443359.1738 449883.7103 417401.2087 443935.97 307.1242347 839327.2621 813098.3569 1144224.331 513081.8507 774233.161 933856.1232 579197.703 565927.7947 572656.3819 1084022.685 978288.2394 511188.1428 846519.2473 378955.5906 844917.6149 526845.5177 321683.5 527475.4753 329570.9985 832.5213353 27667231.92 2632.138148 Deoxyguanosine 152 1196.094223 1178.574312 3781.113147 1084.725794 2767.073412 39221.63325 840.4951471 1480.708505 1165.78005 1814.948014 4611.462093 898.1563334 2806.380876 843.4992263 568.1062955 2558.686821 1635.641845 687.6917376 888.1118032 1175.826027 1171.544657 610.494536 749.3087957 1538.790782 2106.376683 4674.015524 2319.10128 5134.56578 731.1978863 704.6752391 953.9212212 651.2020041 1421.433034 964.0316673 1739.016436 1140.923648 2448.307701 1078.659263 1208.765493 3480.370135 7385.09102 2114.292808 6053.110362 582.8817958 1719.338994 2244.356847 1858.088015 1296.035336 2690.183409 1317.386526 2572.619903 1292.556192 1904.533906 14816.45783 1177.944258 669.7566255 1437.648542 1041.170478 870.0771336 2597.240777 5686.465309 2296.562881 5720.001023 1163.804402 1571.83654 829.3389819 Inosine 137 1057.728037 30777.4034 5417443.263 17414.42813 15484.35345 3655287.187 6455731.353 65271.62986 5734154.316 94811.94129 16139812.04 43813.65248 11070579.54 14247.77004 74529.25455 421218.826 673396.9053 1903269.892 617042.525 1835034.908 1636274.136 1802040.784 1692557.103 1847035.816 1815756.534 1722764.836 1761959.061 1836477.493 1244.990876 85160.65639 379928.9798 720116.4411 1854231.923 554482.9113 1726204.414 1828705.185 1891447.802 1718207.282 1717683.255 1740885.381 1697966.593 1800332.799 1817704.921 742.9489363 19445072.35 11947624.47 20369364.87 3157346.554 2154803.123 4475409.978 19511784.72 3025320.163 2527153.745 21563664.27 10797393.55 1417323.984 10485307.07 512396.9559 7427278.741 14776754.21 24202088.86 15807219.25 24379418.5 2175.678772 41550.23834 1220.794326 O-Enanthylcarnitine 85 53342.42943 3649.829437 165041.3482 132057.9427 220131.1822 289905.6613 106949.6489 295693.525 75685.32208 179585.5476 198079.9449 277894.3789 91903.59117 132578.9072 41605.25304 218486.0533 342376.4391 536733.3782 190345.3762 343153.981 408023.4901 258916.8374 403623.3357 363559.6397 420528.6413 263473.0832 338233.2536 247522.8599 50651.84333 53454.66334 205600.1756 183232.4961 612034.2199 243648.3355 340259.5688 338053.299 315208.8759 521567.1585 328091.9906 428729.0023 266215.7059 346282.4617 356753.1886 55295.96704 147860.9416 215151.964 280500.0894 135216.0442 62043.6887 211939.0957 171289.5755 38743.25831 115133.994 324968.4788 221184.6327 60150.59854 99122.92899 163165.6912 183256.7338 96602.23999 323679.7597 78893.59225 367786.7495 2597.888393 35233.13183 Guanosine 152 684.6224475 19224.87839 12740.48506 2400.389532 6908.911136 45506.67255 22551.22628 5890.406041 9369.0054 1865.387203 52723.39497 4374.055802 49350.94049 3032.502347 1878.446635 3804.700844 3362.797524 15731.09174 6230.588192 16648.24715 13047.5789 15008.7111 15512.98079 15107.13087 15605.15746 19612.6617 15293.79888 20672.01922 819.0037565 3155.051902 3502.253701 5817.891618 14874.11777 2792.151488 16136.55682 12131.02513 9625.076589 11914.70592 12512.68611 17211.49241 17821.7946 16202.77857 16382.99242 723.6552786 76861.4175 35189.12687 58982.90241 33062.93068 21921.09699 23226.76588 93021.89003 29335.98557 26549.97643 146139.9058 66026.19615 17673.00973 36673.6548 6527.824052 48269.03555 56302.58614 190282.8445 71342.68959 207203.0688 1220.625851 43155.89791 459.0470302 O-Caprylylcarnitine 85 67721.43448 20573.64711 74666.04207 199390.2553 50112.8495 305465.493 194113.4014 143128.6918 214248.5996 108604.7447 224231.8698 102346.4388 178614.7002 78489.96875 7127.550612 24307.76254 38699.58578 160972.4586 35235.61326 155803.0051 166207.6663 163542.7308 160973.6933 150829.7203 164461.5941 163887.9944 162146.4723 175379.6294 70726.32715 15622.78185 28709.29553 35150.35993 162870.2799 34793.65673 161444.4499 155510.7989 151846.2602 168031.5711 168984.1094 169677.541 183142.8723 162828.6142 182931.1619 66214.71365 180445.156 138565.4614 211567.742 126496.4341 138097.8617 144720.9453 174050.6657 127232.8655 119324.2827 214479.1586 233215.1791 104324.423 126756.9858 60354.54578 108217.9444 83700.57182 88939.94312 99903.80346 84980.65816 78513.18071 22010.2962 3934.686149 O-Pelargonylcarnitine 85 2191.000083 7801.448828 23819.39714 15308.11147 10195.51386 22099.62437 21197.53635 12384.58055 16640.68587 14135.9166 21381.05644 14360.23564 12017.48854 9687.893022 2478.443456 9919.228427 7958.29935 11397.68327 5898.512293 11615.29289 11746.0548 13947.72784 13240.1551 12900.2122 9617.009607 11928.39296 14712.25647 18988.04096 3673.851075 1010.271061 5876.882051 7041.209021 16142.96484 7912.370824 10675.12406 13430.51069 18836.15992 18439.06027 12042.23511 14535.30407 14698.84522 15521.61096 21111.07476 2070.373945 14453.61965 17531.10962 25256.12153 10471.16443 8423.615366 14530.28925 25980.52681 12090.90882 10351.54266 29232.08883 25723.53174 15285.47786 11161.36099 8543.62456 21455.58337 7011.141014 8125.715993 10973.50612 9379.879531 4641.205151 1497.67568 2725.545764 GSH 76 4428.145361 24044.61182 40841.54703 197838.7557 63849.72517 258459.0657 28432.49558 616746.6527 64783.37238 44447.00983 551313.8776 24759.28788 864690.6892 32055.41274 50265.87329 273933.2775 546817.2732 1796900.025 517226.9253 1511674.226 1320706.549 1320763.195 1410926.655 1311956.597 1392564.202 1504801.484 1272725.382 1268778.85 7297.004562 40471.26636 246345.4744 400615.5289 1064468.143 512979.6509 1162695.71 1256360.768 1240806.484 1121885.627 1100453.958 1224539.214 1132543.738 1139567.499 1383916.108 7251.830654 8174584.998 8976442.883 9327969.857 940107.3469 3030122.447 7594819.717 12077993.01 1281334.802 2515950.866 13930231.62 11564128.92 3475788.612 6234217.699 1072643.428 6793880.599 5644715.303 2111657.668 6385025.149 2185972.001 8947.755763 15097.5891 11505.55298 GSH 290 34815.28049 3678.755194 39480.5465 15507.38284 1441.915091 2802.402987 20196.18443 738.3605872 46127.76814 4177.7357 7297.467988 14863.7328 26191.57011 88853.75742 29835.74145 90885.97585 107944.3397 49079.4385 93424.81939 114607.3808 71843.59676 98858.86675 93526.2479 89028.78488 1021.116874 12104.75943 30421.62577 85377.96586 23516.31736 89924.33042 56471.49068 59981.429 87172.87211 86407.70766 49480.26638 81025.49442 84038.66424 98626.91171 524435.1836 611245.6534 574634.6995 64775.90396 179802.2169 444093.7169 570698.4272 81476.34625 140167.3472 850851.9075 675274.7259 235294.3419 346406.4366 63934.51841 379220.5976 356513.3744 149092.0378 425439.9348 146248.057 1024.220688 O-Caprylcarnitine 85 5574.592727 268.7407345 126887.9321 206165.3061 82389.25348 276869.2787 288560.542 179009.8888 286851.5037 134519.1139 267068.4915 122769.1302 172844.0095 93237.83611 4611.148816 24047.53047 35140.27725 75286.40298 30132.85871 80374.92529 85557.24134 79544.74199 84850.52157 75949.05355 81619.72576 82546.82791 82256.17713 83627.92864 427.3625181 4399.193557 20658.58516 32554.35229 78812.58842 28516.62196 73862.94635 78044.94128 76538.05673 75440.17799 83645.52589 78612.31168 88254.58748 76195.17071 84971.41136 827.7415658 103199.5267 88436.25062 108717.5429 111167.0911 79516.02392 83031.88907 99455.7227 120518.248 106641.0224 127033.6675 144435.478 113508.1203 117499.5571 74974.16231 90113.88792 71231.2035 74621.81994 90230.7228 82774.53188 8517.133816 1413.61484 751.4409055 O-Undecyloylcarnitine 85 3556.256053 3125.828511 17253.85564 15067.44143 10514.72834 15356.54596 13713.97928 8912.195378 17363.62615 9428.359294 25035.42476 8349.042424 13192.91795 10876.52225 634.2618143 1834.23273 2538.496541 8161.145915 2184.159878 9438.33265 11894.88777 10438.41411 7030.301811 13234.39872 9607.808446 8828.413143 11999.9087 9450.771636 1134.075122 607.1548949 1305.243768 3369.175385 6780.555553 1393.710177 10121.16935 11690.46337 7347.010148 9831.497162 11350.3841 10387.36105 5655.302626 7331.984202 7437.804163 447.011772 13677.52963 7534.251996 10199.90305 6186.24621 8351.778105 7838.501193 8309.398705 9264.590354 8185.156553 20423.85414 11716.21504 6497.702051 11070.04488 7288.951624 12044.3768 9013.450613 10675.48532 11073.78767 6246.218649 2037.752418 2677.995959 895.2022308 Penicillin G 289 POS 1462.473502 1520.528826 1531.251361 2502.090574 2536.94194 1486.140179 1995.198669 1498.742974 506.7369826 2372.838303 2130.108243 2444.78136 1441.174716 1982.162966 978.6507162 1437.60013 478.3490747 491.7990818 2473.883454 3572.222543 3428.488431 2415.596521 1504.416252 2007.020031 2064.420437 1006.760984 3068.419033 3031.165158 1466.410334 504.885282 1464.799583 1488.979114 2466.729404 997.5328518 1547.672606 1484.825094 1021.792529 1509.245682 4069.29346 945.020624 510.2987198 1014.567618 3541.368787 497.8628312 497.4635812 2023.102397 499.1711455 496.1332407 508.272423 1009.065716 5430.983403 2538.612177 1982.657212 Fasnall 218 1221.919232 401.3400756 218654.4082 1508.367881 451829.2323 9313.358322 15374.87795 785.8903994 13043.5484 1141.043266 24042.15638 828.0463429 3073.810607 9712.428487 1876.996419 6815.019369 14719.11888 31312.68841 114175.1357 312469.9116 355807.2008 924504.5915 1423467.697 3586743.831 8781438.798 19587325.28 44734318.83 102236328.1 6379.941769 3040.538559 7165.108715 7868.416557 24908.78051 100282.2026 374206.0328 462592.6667 979994.7139 1814414.441 3755761.485 9488790.488 18288712.21 44200463.92 93048089.24 978.3951009 48497.26625 10756.19933 9199.439636 43549.42154 24222.84356 19661.2948 86587.81435 104195.1186 55821.54679 77911.47495 69836.75122 110704.8041 232466.4404 589828.7458 410097.4124 552167.4526 394152.0068 544593.4533 344472.0183 432.209155 446.4388258 748.0547418 O-Lauroleoylcarnitine 85 746.427098 2725.887439 124448.0486 208085.2844 88238.14817 236599.6279 211397.713 192682.4373 198644.9618 116460.1517 319354.1065 121032.8738 110345.4067 152963.074 4147.857013 9996.237948 21628.26749 36532.95024 17552.4641 42612.52628 36917.14187 40986.98373 39283.8958 38991.44664 41394.2926 40730.36623 46569.98251 45621.68303 2045.003024 2162.912302 9426.050104 17077.60415 43435.7965 15302.88828 41334.7412 45721.94221 36023.64943 38490.46012 42461.34341 40228.23956 46122.10655 41792.56861 49001.38691 1437.769175 171442.1887 111195.2148 119103.6042 112507.7076 81525.49715 81998.96992 64279.42939 112767.9477 100489.2695 146668.2221 153986.3119 128645.582 105211.526 115915.0606 123422.8584 61395.92854 51381.41912 74114.53223 48001.03706 1039.54078 1021.737592 2111.531302 O-Lauroylcarnitine 85 1078.429056 1097.288414 294577.6688 270496.6518 148091.9714 389169.0285 374652.4521 250012.4461 431913.883 176742.9886 365556.2927 166895.8497 197000.3054 159815.5606 5383.511442 20617.39884 41804.85455 86147.80479 36977.34872 86022.09618 95402.66171 89868.10017 96474.79696 86550.01399 93477.90267 87542.48161 92227.31934 92496.19542 516.4023111 5094.691128 26774.12161 41117.18379 86189.11958 40231.14076 92215.82618 97470.64621 88701.74701 94986.13544 82881.33582 92936.79541 87110.85605 90220.7506 92545.27872 578.4329571 141763.1237 105007.4573 126567.9898 144303.5145 95189.22387 94148.73873 90108.77623 158438.0838 146202.1935 150284.6461 144054.0919 127153.8609 139190.9617 118111.3654 106590.2527 100348.442 92015.92882 118341.0726 108067.2241 634.3254911 739.5570555 2342.292073 AMP 136 3606.779267 9447.290772 4859189.472 5680436.514 5464607.472 9397684.512 9915965.764 4695772.111 489033.2547 5450291.123 4080036.579 1912005.162 8225549.23 3436068.007 241867.2546 1138492.397 2168015.478 7233472.754 2107582.641 6788838.102 6185922.701 5861177.166 5979205.051 6528157.937 6217716.52 5833416.761 6292336.677 6368359.888 31046.39652 275509.7506 1117730.831 2109590.572 5515158.154 1951515.956 6220748.728 6007628.052 6147126.057 5693098.007 6163502.195 6256003.664 6174428.667 6169029.22 6634511.287 24937.76048 3375653.36 2088364.428 1916780.452 1941044.867 2532653.375 646084.3484 13602465.96 8044199.788 10402052.77 10208894.68 5195060.723 2019270.75 815150.3512 1375713.121 2562618.527 15296315.34 13315895.32 17249671.05 12718803.75 19189.27593 27384.12677 13773.63468 O-Tridecyloylcarnitine 85 4835.929612 3815.073392 97672.07367 72810.67224 53918.0462 102717.9213 76629.65624 54651.37162 97725.03076 38872.56614 117454.5267 44646.84009 53904.52289 56975.63035 972.5861571 5847.506109 10268.43783 22365.41248 8878.020233 15671.36578 24347.52746 24974.50206 21279.28804 19830.67553 22184.17978 19930.5594 23109.66191 25855.19788 184.5198749 1988.617576 6040.461156 11366.85242 22539.79279 10146.57263 24623.39713 20048.59053 20078.00934 21814.89742 22647.23773 22839.74359 21790.98163 22989.91375 22296.86394 664.1473826 37043.82926 25279.60167 24407.27232 29392.02355 20412.04939 20247.76807 25060.55454 34525.90473 33712.50632 45872.23152 39142.13748 33152.77146 30719.8805 33705.06751 37559.54031 28978.50317 24379.50908 36195.90052 25197.7414 343.090474 3490.711582 1841.539033 O-Myristoleoylcarnitine 85 1657.721581 1992.615677 923085.4264 842682.8709 518984.9363 862366.3717 971953.6147 753106.6811 1193574.43 471978.5049 938392.1402 530949.8661 504551.9495 523298.8383 14838.97722 56836.57553 97666.94155 196590.8262 80760.1144 207326.7074 201585.0277 210746.8561 212093.9636 205867.7819 218205.4934 201696.8006 214394.893 215088.4345 2540.846503 17549.3137 54579.48701 87138.03075 212624.2802 97258.89881 201751.1775 208916.9024 200845.0141 207823.4315 204253.0945 231421.192 203942.1035 209373.5771 224629.7908 1182.661824 272223.9503 247277.4449 263650.9413 339178.4175 180522.2759 186979.0916 175858.695 312762.1582 333963.897 277226.098 309355.9541 353545.5503 338519.2404 351008.3839 287656.15 193821.3797 175322.0057 218555.9332 169001.9799 1718.458742 2414.559392 O-Myristoylcarnitine 85 63.26454668 3149.677204 1107559.474 496372.6775 433244.5393 559540.7565 667910.298 426239.3396 913936.0966 272269.9873 537674.1287 335558.0411 325993.8281 418009.6218 7815.752487 38187.17855 70651.2788 143847.2419 57667.09285 143557.1671 131034.0546 145908.1861 134767.6714 135454.2382 145293.9681 144275.3308 156104.8235 141817.5822 1318.136251 4464.767078 36414.48918 57826.81916 144663.1507 53198.91802 138295.0312 142137.7604 141760.2723 139607.2184 144600.2532 147613.6239 142436.4117 142325.6718 156427.2086 757.7011393 195438.1137 180684.1584 198092.8781 240925.579 140693.6475 129237.4934 155372.8701 264645.4632 253426.1826 224271.6377 246564.7194 229353.581 216205.7941 206419.551 236387.4035 184265.3038 189918.027 220974.6852 190429.7066 2567.76662 2005.290935 3086.503074 TVB-3166 116 79782.31048 929.7871428 6326.686503 10541.77761 5365.040665 8246.221275 6983.625338 9352.356067 12685.07344 15282.15483 2642.27258 8786.990167 9047.489611 5983.090602 1124.884271 3820.356383 5399.987541 21186.21015 5167.509918 16552.39388 9427.978671 10683.81459 11003.17571 16963.44828 14030.31224 19494.43916 20621.91315 16330.88006 83179.45983 3580.171763 3450.883675 8415.155595 19026.82843 4747.651276 14795.6807 7528.230799 18072.45447 12913.62552 18091.20672 26752.64018 21299.74307 19061.18705 20046.54375 75506.76007 2221.499677 3474.925733 4330.44097 20650.19721 19814.2465 4337.446323 22983.60574 27894.79152 6747.923022 6473.201475 12590.9648 7223.268042 17530.91663 4746.936264 5290.949807 22819.61816 10107.60018 17962.33083 29248.19522 104163.5213 1234.085801 81877.78548 TVB-3166 342 829.6782829 279.1576347 641.0583248 1162.528601 1683.024885 1176.342594 1529.410048 835.4957725 283.137192 304.8493467 1409.912996 686.626235 1224.791736 613.975109 1390.865803 273.9734007 586.678304 601.4327012 1743.81958 318.5591949 1418.798205 574.2124975 476.1634698 289.7119591 500.0141853 592.4128253 940.5579838 860.9826 289.9387893 557.0740797 1946.692332 567.8450638 598.9023794 557.4546244 1439.12639 915.483959 584.9747218 304.0897385 840.129924 829.3152459 319.4767783 1051.220389 281.0175616 842.9133947 2231.628308 426.1252548 1492.208961 O-Pentadecyloylcarnitine 85 2646.953092 2289.899943 341360.7248 106925.3894 174592.4273 142368.7503 158798.425 87844.81957 189282.4605 57841.8144 151051.4844 75368.3462 87542.57853 96353.92547 1950.970513 8078.328734 12092.72635 32350.10316 14559.05787 25979.48663 35559.44908 33888.99501 33530.78065 30992.20705 30586.61358 33414.5756 33685.99917 38122.7769 3189.856021 2666.427242 8422.499165 12812.67874 34036.87556 12691.75074 28893.88745 32913.80676 27840.02571 33091.89118 28099.44264 32540.73662 31686.06018 31810.56138 31789.3069 226.9566934 46263.56028 32163.02387 37202.94576 47860.23584 29193.47808 26413.32342 32069.20442 48366.28521 52253.91668 61435.49452 48637.81003 47515.26841 49482.19584 55499.99903 51314.82629 52586.37021 34220.83096 51440.64305 37535.29101 2816.831218 1785.620856 2142.761848 Rotenone 213 507.2896777 602.2789204 3255.752332 1035.346069 1315.222119 8916.45946 2718.790691 1078.379278 1124.620289 1518.644839 4686.600951 798.0039006 243.7919499 1278.09627 969.1077715 611.0535997 296.7748864 872.2229974 1040.125665 1381.849967 746.6025143 473.4538217 2168.293516 1856.081072 1875.817859 3262.327296 584.7562341 1123.275155 1030.240132 782.4355175 567.6099023 1834.654307 1028.103919 1975.843445 1963.541701 1621.905354 559.1119956 881.6488669 1209.21683 1375.200872 1448.593938 1316.620533 634.3372953 3331.336784 731.3924062 788.8965906 269.8248168 523.856037 2754.733392 596.1794523 557.4658779 1343.256003 4291.35477 3917.348301 274.6656268 1127.206926 1901.091325 530.9007381 1713.320044 537.1961749 1568.6858 545.4995089 3006.471904 849.8260091 876.0958039 O-Palmitoleoylcarnitine 85 710.7721485 246.5359046 1025453.924 390195.37 623330.1639 522187.1705 546877.7035 370099.2135 617171.7166 261380.0982 463562.9705 310237.2727 271481.8126 268031.16 5110.896715 23376.17499 47772.03488 101108.974 35582.64761 99059.8712 91018.02813 101914.7916 96758.12186 102936.5944 100158.446 96751.70362 102785.645 102551.9991 751.8715546 3600.329971 24069.58416 40079.78355 99345.33207 38495.43876 95752.71409 98286.49521 93656.20652 107429.6133 101796.318 101563.4575 103932.2737 104290.3137 103495.9457 1584.214728 139582.988 147081.008 122389.3305 217713.5074 88983.03584 101406.7855 137708.2169 193260.7149 190508.6793 193422.6755 198676.7459 197806.6555 194513.9494 181869.1387 193040.8033 150322.4148 157890.9363 166942.1874 158057.0728 741.7304189 1193.587937 329.4824417 O-Palmitoylcarnitine 85 871.5715785 4165.713404 3502750.733 1327157.767 1832088.99 1650474.733 1954753.999 1225303.255 1722693.128 862348.9306 1384413.154 1172584.233 906769.8091 1314211.279 19733.52411 90336.96662 158352.2434 357503.1671 144965.5133 373212.7889 359570.4715 350647.4605 366174.7006 384408.4751 396392.687 362549.9913 372915.3719 386840.342 817.5731476 21973.04908 81792.71887 153597.1903 364328.3907 146689.4216 361977.1398 375427.0902 363768.5295 370428.3773 376062.374 395139.6406 365498.9655 360936.1627 387559.6351 1068.990291 525082.5363 649994.4973 607071.4718 621280.1646 447880.2772 424567.3186 577241.9919 682458.0157 673355.2748 774153.4595 621396.8252 749135.4315 549815.5922 552682.0088 729996.5489 570239.8453 625598.3143 610379.4273 603364.8804 689.4826012 761.565698 650.5791543 O-Acyl(17:1)carnitine 85 1279.727645 388.7022664 174368.7149 48761.2811 82350.54911 63315.01746 71233.58837 37883.66847 76390.13558 26694.83608 65678.4318 33507.44577 36078.95452 37536.55942 606.2563047 5924.717618 6408.443327 15515.08122 7037.822188 17503.86152 14179.42436 15391.62372 24061.36326 18731.72368 17074.87064 21320.23317 17180.68554 17912.93546 498.5296135 376.2820913 2093.358759 4478.626939 19065.78466 3695.402986 15029.884 17135.93578 18615.92111 21361.78487 13294.70818 16676.13693 16160.21014 15217.03089 16767.73045 750.4753333 22011.0091 20329.66585 18046.95057 22034.26283 6843.816942 14398.36003 20007.54024 25744.29332 18496.46291 30440.66189 23499.43672 26410.57162 22607.06167 23181.59776 27920.77183 21998.96558 18780.26577 25484.41102 21582.19464 683.1577293 511.382343 1222.543138 O-Margaroylcarnitine 85 326.7568661 433.9219271 423566.5686 87586.67595 240586.3658 118268.317 136879.3716 77672.38132 129263.133 55581.40052 103967.5025 75245.52788 65253.63597 82197.24972 2480.578169 463.6548476 11660.89955 29983.11892 12480.05126 25025.7303 28305.42235 29067.35028 29369.49627 30711.53509 31732.72418 29475.12422 30421.06925 30172.01605 1066.071731 2297.097799 8365.047261 12367.92092 28860.75809 11880.04298 25346.95032 26553.2768 27900.44604 36128.94574 30652.10305 31108.5507 30211.57922 27589.00767 31039.43717 933.8971961 36579.84655 38650.9335 33603.10237 41142.97114 26405.46902 23481.89807 37035.09626 45185.00113 46173.94995 59496.89615 50025.48788 56389.73368 43256.55656 52803.88512 65383.75622 59861.10864 42800.21796 67851.66861 44178.77935 702.1562287 2668.933247 1980.620741 O-Oleoylcarnitine 85 497.9479841 661.002217 3912900.43 1349532.221 2078229.914 1668910.481 1624198.617 1219683.483 2137933.019 809208.6466 1506404.928 1160229.054 875158.6515 1024171.798 133.990462 67376.85323 121901.3733 306229.6693 116946.6513 320695.9676 296253.117 317091.898 319077.426 320465.3659 352530.2133 316542.5266 320301.6365 327915.2281 2401.59005 17676.68063 65279.41082 120350.3126 324339.9121 108332.0564 308935.3997 310030.5438 301235.6608 316381.1962 316160.6266 348921.8501 324450.07 314134.9972 318041.9332 2006.701275 467417.0377 588433.6777 459810.1493 552841.5292 299916.5978 342846.388 417261.7603 527128.0853 550424.8443 671913.4983 566590.2587 705964.3401 521158.9161 561995.5524 653817.1634 435397.8313 402643.2579 437929.6935 409934.3618 563.7932655 481.1451466 573.7234833 ADP 136 3209.562016 2017.633044 1016193.297 761475.2613 470188.237 352962.9098 247727.1507 411153.689 103866.0786 41571.27065 242810.0076 334965.8296 604146.3416 546884.7602 129789.53 424278.548 802195.1928 2546125.217 799846.5519 2751177.893 2772066.432 2529649.845 2766289.982 2808310.29 3027318.057 2900684.807 2866654.777 3099757.52 150391.9683 189285.1678 492435.3268 878222.7688 2400775.715 915947.2268 2511326.803 3099673.485 2644676.257 3135141.941 3053257.313 2978304.176 2978368.432 2501753.678 3000485.464 123462.3236 792202.555 491712.5089 309156.2545 352377.7884 773743.104 264498.5405 1002835.62 1939123.635 1436762.932 427429.3987 1293286.88 431720.1148 265891.3921 353457.9031 794118.0313 1514421.92 78772.13403 1543289.722 66746.83066 15795.56694 58475.15062 17121.47662 ADP 97 16235.92179 12097.66704 5412.634704 12934.36562 3921.422678 5588.2925 2130.625227 776.2333114 12875.03784 6967.751834 1668.1168 3320.336185 77927.21848 7804.842951 48679.95346 41364.94944 54752.39254 59324.70439 54760.57837 48263.54225 39526.49231 56533.20069 59889.56273 1121.647996 3222.395279 2261.609764 11513.94052 49592.19931 10715.94162 60807.45051 64049.94818 69093.96676 38500.55803 80519.37497 55567.67742 50448.35437 63318.16846 69755.04932 1025.841681 4092.640552 1182.105218 352.4809619 4351.162158 3743.569349 1879.942879 35570.60693 39502.09911 25396.34609 4813.489109 10836.33935 1935.85869 470.1158243 617.7359594 3563.717815 19788.77355 59915.9465 O-Stearoylcarnitine 85 2482.841117 1256.232676 525201.9032 324454.3203 338288.4619 423111.0335 461092.0701 336151.6427 428049.6768 267315.4585 415971.5095 268604.3947 238202.7413 310381.5946 3748.813705 24556.34051 53955.59669 118658.0201 47512.00065 123585.5815 121077.6386 129256.5037 137759.8364 128444.8542 134666.2001 122720.0807 122064.8442 131828.4992 1786.004592 4265.758981 30087.59201 50263.43165 124025.4391 44683.06049 116961.6678 125464.9961 127816.0633 130347.7287 123069.1278 127984.4396 119966.0708 128943.9445 133076.9285 1376.747847 171664.9676 219099.3549 188686.8493 168438.3445 141715.1597 150853.9062 166139.7088 188219.0481 215042.2208 254224.9677 190973.1965 212523.5203 132587.99 147797.4811 217505.3591 149764.6277 181756.9414 177916.9677 181124.8295 1164.197676 2189.420171 1953.696606 GSK2194069 344 605.1811126 618.5982873 322.4595597 302.6282039 304.6319414 399.4343667 587.2894747 318.550441 311.8742422 308.2880573 435.0331629 334.6956267 325.9537875 687.0497878 334.3583244 593.4781451 325.4275305 295.2545999 308.4155152 404.126566 669.4608871 634.4686757 707.2053452 292.7366532 955.1730173 689.8266126 316.9981354 342.3216117 702.4064978 311.1475185 841.8838567 319.4109018 883.3109396 669.4188427 VY-3-135 412 2054.933104 1910.502355 9270.72179 8679.160585 5185.251534 13480.11432 9674.168793 8910.765449 5912.031906 21642.23505 10854.72923 3599.665807 8350.348732 10544.81578 634.7459739 3016.592341 2019.714513 8998.445397 1551.212429 7666.916464 8545.527928 3811.129677 6339.375752 6861.044279 12359.99287 11645.85715 353540.949 7710.857182 1995.941911 968.052028 3031.948979 3496.153293 4264.57262 1381.378073 3284.274034 9757.343266 7563.480543 8904.683758 5139.999673 6015.820337 8832.238649 443257.9262 7728.789158 2862.426273 17187.16934 29449.23304 4493.807124 2009.429448 3516.21148 2704.071734 16607.86533 9730.345524 6272.157912 9226.466218 7038.165844 2615.107673 4680.100062 4144.233124 4562.320858 8281.954146 10171.7815 6198.121435 4457.617623 1206.954773 770.3587057 2092.969585 VY-3-135 355 2896.245965 683.6277862 992.4135403 1683.340603 639.2220985 2019.345668 742.4070443 1644.634333 588.1235199 316.6919873 3155.50314 350.9381615 688.2287811 2375.940618 670.6203857 337.9158083 19173.51359 321.6494158 327.296261 345.2521931 634.8393245 313.8276256 985.7241449 10196.22851 350.132637 352.7061655 2121.52509 668.2032807 336.0570611 345.2333768 3842.315709 655.5833064 1347.262801 3123.691243 691.4398574 629.1186905 708.2230649 997.6444586 2409.167381 LW6 135 3590.586752 1837.712816 2160.964934 15481.74123 7231.240714 3611.561336 1753.195474 6726.031841 700.7989203 3561.973597 497.7455084 11075.94526 5140.654524 949.7697995 2382.56879 3908.294737 5640.574572 10923.18896 5254.975443 10891.71886 2223.761761 1523.798064 3455.584699 1876.226978 7340.769671 9449.148949 1167.998085 13047.54395 3916.189717 1457.831685 3102.305348 4867.062438 7977.933708 2229.182869 3000.145419 3431.63464 5298.944958 1317.07156 676.1378721 382.4149703 1816.466324 9485.273508 7442.724762 2207.02761 5832.242311 2378.664961 2697.938241 2070.74586 4055.515136 2809.225472 10940.87284 2409.688961 2209.724213 668.4894924 2395.217053 2178.43674 3987.251275 2028.798998 5974.283906 1939.655974 2879.437134 4321.551781 3416.273703 2897.084551 2061.565005 LW6 180 1347.946606 TVB-2640 412 296.3518131 323.0268217 287.7003092 271.0663314 291.6104325 287.9984237 825.6427782 819.1217062 312.7855677 304.3257556 326.8541018 1187.506342 538.6650803 1139.14615 324.9257711 555.8642253 549.1166584 747.3175374 875.4498377 317.2466524 270.2929733 634.3111231 296.5985101 825.9283884 295.3802762 294.3183362 582.6778866 560.3226348 659.7770424 586.4043823 319.6944075 951.3050965 585.8754721 897.7433967 TVB-2640 386 Folic 295 1319.03191 2584453.314 1682.428648 2454.531009 1144.624712 426.5995441 582.4036819 4269.699059 6791.602014 68956.68357 33812.88092 3508.161135 302.7994432 102.494634 1441.393041 155.1409978 308.3761755 170.8849763 311.5516505 177.5903586 768.3758888 157.0433505 155.9889076 791.5644773 467.6338761 155.4741215 786.0305864 299.3188162 301.3706314 308.3403748 154.0706828 1388.755938 308.7504405 334.2148919 785.5720194 1389.464685 495.8791343 335.1280566 617.2275131 837.3862031 624.6885722 294.7638013 351.3198774 122.5935957 1676.824487 31447.44125 3656.738373 3462.283412 1428.02575 609.5367498 829.3441163 2286.077936 630.4362275 2280.102148 898.7756429 311.6241731 1040.167781 2068.398632 157.2215063 907.9926348 937.112876 850.6358523 3991097.953 615.1444879 Doxycycline 321 509.0892895 496.9881332 500.5219142 1452.490459 488.0803482 970.9402291 476.4346403 502.7479333 1485.584482 505.6053788 1009.376519 1011.898794 483.2939154 O-Paullinoyl-L-carnitine 85 1254.740525 1283.75942 133484.0292 113761.5676 98164.03952 104281.2922 116188.9067 119636.77 142498.0164 71504.87011 139106.4798 85202.95491 86033.3464 86350.66992 6859.200008 16499.09409 32452.84555 64845.98838 27258.44666 68349.98199 69260.7158 73997.8123 70148.47262 67805.35097 69652.82592 72058.5445 68225.88324 79624.18944 3024.347069 5478.363954 17994.81473 30113.98113 67918.56914 30317.41803 75426.29564 69048.65406 64594.34927 82141.76032 71423.20682 70831.88499 75645.48273 72835.11623 72811.07777 1773.265675 97974.4475 113898.7342 110901.6726 92245.03238 85683.39888 102844.159 71739.32506 84778.71431 90173.22896 93947.99689 97837.7135 85998.06393 75244.43779 78027.46539 103550.943 64454.67238 75133.60958 77940.13908 75919.32905 1871.31424 1356.253495 934.3999551 Methotrexate 308 955.4607366 900.8957257 670.5815189 220.1802416 438.9270929 88.94787459 924.041539 443.0550585 236.3129849 208.927076 653.9454782 655.9546577 226.2824757 454.8451067 400.4149768 449.9310907 477.582046 220.8819341 224.8989496 238.3520486 234.0642472 229.8181671 231.7260339 445.3921066 445.9594303 443.9255446 465.4839354 699.8193546 685.2063088 227.3317513 441.200894 192.6117206 426.3191433 196.9945333 Methotrexate 134 Puro Heavy 121 732.5547649 443.9114206 5576.966004 950.2618934 924.7484387 2024.731807 945.8237659 932.6532545 1609.417036 336.8142578 1763.840087 2120.19263 1102.861496 1866.999071 660.9193626 1094.932274 634.324718 356.6134168 1097.011732 698.8199723 313.2650896 622.0563054 1545.091256 725.7724187 349.3824616 1635.179249 670.5654051 350.4779935 309.7525993 1081.578753 1013.376236 1548.418853 369.922214 1413.502844 1028.949384 698.7891761 973.8220508 700.5924427 1360.155669 325.9693307 1714.972892 1378.792647 2209.295929 970.411947 1027.41488 375.298756 963.9010894 1566.921132 1089.607938 3555.148739 368.1078142 719.3538169 1665.607214 2383.285538 1623.296608 375.0114692 1326.453654 359.6699211 335.2147165 O-Erucioyl-L-carnitine 85 1541.574626 2015.574652 54976.36988 59132.07284 5200.307651 3246.23016 48466.13392 59122.7829 55594.1651 39064.71462 7441.638147 45334.90317 33286.65157 47529.85705 3826.884418 18311.80363 24908.03531 337.3216074 30901.23519 58895.80724 63912.96269 729.7047599 1316.327409 65583.39634 902.6053593 66713.27682 90.83811978 69721.91692 1150.03232 4116.662171 17081.88414 30421.88406 3151.395378 29175.22505 59806.57756 186.7907233 1179.924132 72.40443968 62777.42526 1164.411458 1036.077519 281.4211576 690.4151654 2462.575897 18713.63161 94312.44757 85996.48564 71414.63841 66236.3903 73774.21422 49977.78087 67575.30669 70347.80412 138033.4668 72166.08921 61370.26416 53612.37436 80334.14846 53086.80174 54694.67088 53281.81772 61763.47537 1346.661964 482.1223573 825.4570232 ATP 136 1167.449419 1610.976528 289951.0315 183604.0024 143777.8481 299598.7375 66480.73055 97039.35515 31375.15957 3117.3033 47901.85209 65159.46201 25643.39513 43272.32011 62097.38059 143223.4927 118293.5578 1093772.569 360276.8127 1391660.707 1326718.006 1369598.813 1421787.486 1305059.299 1438350.608 1134063.082 1330027.513 1412818.462 71255.79169 83778.9265 75854.29372 276267.8308 844541.2935 362660.4673 1245445.154 1197717.283 1315566.533 1105231.041 1189910.47 1099225.834 1384517.415 1453667.612 1184626.45 105830.8088 610270.3534 575075.9629 418784.5173 131368.3256 165795.4038 47774.68204 41164.64183 146019.0321 149129.4991 26890.84598 254743.8951 105822.6586 44112.45964 35741.38952 142149.8833 88158.99757 5032.273806 66828.26489 6710.499124 20055.05125 17095.88344 16870.05645 ATP 232 3423.713329 669.1408165 1419.624114 2624.57457 498.6332474 962.3094542 343.8538494 529.7223626 1726.033438 298.1215314 1493.65811 3170.583283 19597.08864 5534.710859 19654.17153 18653.76254 24667.44107 26907.13645 31946.90292 24462.51878 26614.6467 29774.87239 16961.95449 1253.851289 1332.211773 1094.798004 5195.635586 15415.54549 1784.542457 21206.974 24433.98562 22039.04342 18279.69052 23866.59231 15090.06992 20486.25949 24952.99557 27646.39215 1155.55346 9875.011682 4329.787629 1532.050569 2971.818689 1106.077386 1142.92643 1039.221077 2983.983197 1378.354401 1105.293428 2401.44728 1326.221736 424.0259033 897.4651246 1207.273876 470.0487577 830.8237379 AZD3965 413 299.7166106 1203.934807 645.53254 619.4496576 309.8132589 632.308832 283.6859794 615.6189622 605.0195644 1866.712219 595.6783258 539.1270568 606.7528997 294.5201921 578.834796 592.8090555 618.8817008 271.242309 298.3370182 805.8113679 298.7495072 294.1472028 299.8107145 315.1249088 326.531204 270.6272406 886.1147474 823.4885289 278.2020403 607.5517811 1282.456236 710.7303346 306.1464591 870.7715836 309.10727 624.1838541 372.130823 VY-7-137 508 1328.238527 1649.492793 29040.16739 32502.9898 31799.63092 40334.51961 52852.94756 70942.28231 58998.62152 51825.73047 73058.67491 40034.85579 31141.06726 57487.16309 2228.417284 20213.48807 28981.4317 50810.73263 11833.88801 56885.15566 61040.94378 64228.0944 59890.6924 53858.8469 59049.32233 67521.16627 73965.55002 53978.50005 506.2019234 4240.987222 7651.640518 14444.35038 45452.31891 29901.0084 58474.31571 49139.3897 58712.56676 64527.03774 60355.83279 60076.3243 65919.30503 69169.19675 59184.6709 665.8586799 48205.46477 82008.36982 72149.27393 62997.7106 72239.83294 61308.48035 46554.18834 49461.61712 73963.59237 52144.26399 90716.35059 93964.23952 60410.56883 66199.16762 73631.18318 24816.90616 59014.10433 62127.57854 55721.44438 1318.52327 671.1025104 1226.239491 VY-7-137 233 297.3669174 1010.384322 341.5437309 310.6181355 1296.208824 683.443192 998.1033827 1251.464724 959.2910142 677.6311952 337.7351608 647.1128092 413.2616057 2539.662219 600.1568426 306.660609 619.8382799 246.1283763 633.4125097 615.6938273 986.4219826 1248.018297 670.826933 313.6295538 335.3158564 301.4947889 315.3212214 688.1020567 1203.81839 302.05755 598.0419975 NAD+ 524 99.23559261 403.9290566 76653.44216 21252.36082 35778.60126 108515.501 31076.5486 46514.31931 9478.820553 102550.1961 25391.15486 15259.00453 56340.14844 20209.17526 299.3273268 2652.419541 3132.753162 4564.629212 3324.249794 3521.052422 5013.147316 5155.782672 3775.423652 5272.199125 2793.507356 6207.899814 2974.613318 5854.301446 291.8159198 414.5189778 1922.481883 3383.135607 3246.163941 1500.688109 3087.776246 4199.637068 3600.105361 3485.630009 4732.728262 4279.654194 3474.385031 3246.926528 4348.138007 294.6563603 26005.81294 3624.207587 14674.36042 14983.56302 13503.18145 3548.816723 168060.9945 49254.52766 37193.3471 61254.98278 25145.64213 6128.423954 5763.415758 15211.99914 6188.621105 145356.618 162547.3622 141246.3946 200100.5266 875.5317003 920.0573731 293.0629691 NAD+ 428 108854.4832 30194.87379 43172.31488 135617.0319 40777.28047 50153.84791 10421.12052 121707.2497 31592.22788 20793.88771 76072.37405 26553.73165 831.4029259 1011.446216 4733.282696 1507.329197 2243.644905 2594.475519 771.3594751 4863.715287 6419.911313 5292.593783 2363.132594 4834.440367 1123.228866 2092.363992 2101.261164 642.2603697 2135.747437 4731.794449 3728.651054 1438.272555 1265.267262 3390.318503 2011.402671 4814.270801 35190.73739 2799.145117 11711.81287 21677.4003 16390.70372 810.8567615 255037.3916 68134.43048 52603.59125 104287.9803 22587.39749 7026.683466 2671.586783 19542.35867 1936.161478 174613.7196 262582.7229 205284.0864 242523.6364 NADH 649 285.2912693 2300.155894 939.7017793 1702.590779 2195.924598 2511.242085 291.2835808 614.0981803 1233.255382 941.5127228 767.2713789 2348.24278 790.35461 278.4992779 497.8488133 297.3231768 404.5989667 419.6644876 935.6040181 523.8864028 313.7797495 732.529287 200.2284083 833.6898463 207.099382 519.9252363 316.5902161 753.5890869 198.3526415 97.53221244 296.8335861 418.381456 405.3272941 191.1128543 416.3827663 209.14523 384.4739492 836.6293088 309.2378708 209.1199279 411.6399815 212.2241063 251.4352665 319.3740524 419.1495923 636.0015866 679.6721862 697.9374101 1228.944309 5435.89842 778.8932341 491.7765597 1902.234405 537.6069719 575.164292 627.4488325 1236.321471 487.374945 5960.327258 6799.903611 4662.694956 8579.000482 583.9045093 418.365388 271.4178955 NADH 348 216.1521454 2655.422681 390.1391777 19.39871073 882.7875985 710.4329463 98.06410076 195.2482734 2260.564773 4101.443083 1162.970329 4660.82428 Methylcobalamin 147 43.43472555 731.2814875 564.8730531 1126.834409 1108.295769 645.1917459 939.8554287 542.937031 1070.011231 346.4473374 938.5029597 1185.281469 701.2257563 652.7010267 306.0613678 155.557713 391.9593253 630.7734499 190.985083 761.4839328 769.0154837 858.354207 750.8564602 800.2078907 310.4387594 655.7697181 462.129193 519.46631 173.1163891 136.0097265 103.253014 220.2802455 1028.822549 256.6883215 691.6123753 641.0555004 273.1922137 698.3117127 664.4510868 504.6881285 321.75901 583.3014365 1155.160096 92.54116254 507.7370534 350.7760525 372.0471208 914.2442524 363.7930728 1290.806142 320.2986384 911.6662733 576.3639934 285.6495034 401.2206973 786.0213451 446.5951377 668.4644497 620.2006295 327.4277105 148.3596341 253.0237523 542.9144374 140.9004597 346.5293667 217.3595327 Methylcobalamin 636 Cyanocobalamin 147 192.1666685 742536.5162 1738.180931 2813.126723 1410.430866 1695.505773 1181.20237 837.0972462 2950.95862 739.1393025 879.9571339 1157.5748 1450.103044 1484.1715 388.2221399 383.6799804 1511.507578 830.5582224 2480.083673 1444.846631 1135.020657 2030.131215 1525.18002 1948.523044 2700.190661 1930.119686 2491.867256 57.72501196 123.2780292 311.5137998 857.2242526 1037.927199 776.373306 1561.919117 1095.247999 1785.13483 1812.847061 1465.139295 1398.42014 1410.622283 1650.788583 1309.904811 57.49836681 2632.040236 972.8231275 1954.828666 1989.680769 1182.393148 1812.124293 1312.883851 1249.003076 2739.268453 1157.167182 3370.705851 1929.530202 1067.284184 2649.459812 1101.01662 1613.512208 1678.69772 1105.948982 675.5796047 91.45688162 861662.2335 58.98405345 Cyanocobalamin 457 75150.14083 67.68289694 98778.51348 Adenosylcobalamin 147 151.9751616 863.8916932 398.9914647 2148.729732 1345.723513 2554.939946 1244.871004 2181.124687 2842.43491 371.4446274 1475.310559 2344.789903 756.9375113 2052.030527 208.124745 146.1599841 298.9919667 327.2691653 159.2041222 315.508346 80.59128231 79.00844304 74.71179207 231.8563598 88.14369809 78.87703431 70.47369829 76.33883483 74.08837838 78.92489099 145.1693382 209.1491422 81.00573716 304.2221916 295.386018 313.1432691 301.3850623 351.9305038 148.4762703 1210.464901 700.3069498 226.7344275 526.4877471 853.6229403 649.8750153 594.456587 449.0551533 982.6664115 450.9833014 538.1265519 1276.108607 763.0121536 305.6293064 316.8630027 305.5403024 260.7844577 675.8018364 161.7761042 64.99633599 146.2092303 68.89833087 Adenosylcobalamin 341 27.00968773 Formyl-CoA 428 104.0473498 398.2847597 106.1663002 652.3506555 197.2475683 308.3359551 214.5234274 336.9537209 385.1364759 102.8499899 388.9485308 289.3850533 323.6536171 291.9642556 398.3993971 1019.533672 424.9675976 628.5880266 401.8902713 106.5294839 390.6874484 222.9833094 109.4190359 103.7668508 214.1012867 292.853154 702.5123635 572.5422598 488.7369176 508.8517418 587.2732238 211.4773088 106.4724669 680.5471351 641.4242755 108.2912944 499.3374749 295.0881992 108.2954991 426.6066575 208.1298278 306.5885439 107.4794911 416.585382 874.9238423 504.7459303 390.1392499 393.3424212 214.361109 187.2229267 422.3290977 214.9785291 108.9559852 108.0644821 95.9733323 206.3730972 Acetyl-CoA 303 1427.268899 8609.573833 325.4193904 11859.13306 2055.923136 4527.561592 212.3490579 6082.168914 3199.323805 265.667955 7337.455642 1865.095163 78.21635677 520.158577 630.7779939 2200.79524 419.5902243 2258.474042 1469.548053 1686.077034 2820.445208 1731.854955 2306.04041 2424.670219 1690.425863 1067.434071 81.36228761 73.51873531 245.0288104 901.2466157 2631.232407 185.443669 1791.836263 1724.420757 3131.5172 1983.485716 1512.264663 2295.805494 1269.481027 1274.359436 2307.383099 8743.885952 2926.962452 5152.2054 1135.594937 2351.535446 1422.461138 80134.66249 9779.579143 7250.456578 12942.78133 2747.821827 3515.125825 1345.36137 15006.80268 3534.944613 33238.09202 28730.02388 39945.90039 29694.54419 65.35093978 73.61403277 Acetyl-CoA 428 644.7247648 1818.871977 388.1845536 179.143443 210.7020285 842.2465902 289.4323461 927.0483966 74.66490548 133.3843294 101.60899 467.5435701 32.2605366 955.0492282 213.2072671 278.9310328 285.4314922 336.0019119 189.5927833 199.7508783 169.7726424 817.9579068 173.3153653 362.7447689 23.58814028 176.9226591 9154.517505 1670.137448 236.7128359 2131.304541 90.02155253 311.1544454 82.68553326 1285.602736 3159.631259 3112.304308 3380.04449 2787.268609 Malonyl-CoA 303 67.26743424 63.42438283 195.0513927 193.4055972 67.7456441 97.65342336 60.1842462 65.63639731 156.4740585 69.16992229 215.6354988 68.14960398 128.7341467 222.1922491 168.714336 226.6385363 132.5464081 65.25063161 65.88405467 61.36646823 67.34353459 67.72320208 67.91526669 205.1485095 127.8535665 73.39466962 66.64294559 132.1963681 62.42315208 61.87351095 128.6138382 61.1013765 122.9721197 122.1640363 193.3710702 65.32834743 58.6750992 65.93704978 182.3126377 Malonyl-CoA 428 151.5130246 Octanoyl-CoA 428 442.1973415 155.3441272 147.3274802 88.48871748 207.553883 90.9691142 67.17215486 146.2736245 70.42427226 72.35508285 157.9508061 76.91082858 67.52525453 136.7592731 451.9281564 229.0471334 161.9556598 101.0520716 159.3346457 138.6299391 413.7546297 136.7584386 134.7004861 319.1993772 71.26989474 216.2999321 201.7430682 378.3056334 76.40903777 296.2150415 218.9503752 303.9857782 134.4479306 223.4854676 159.0335752 139.2134783 67.66765391 72.99442754 211.8369349 78.92302694 155.7663867 558.1002455 67.33651034 75.48831507 378.582259 376.1777629 282.412057 79.92360189 284.441183 67.50913443 155.0527037 296.4452106 74.59275919 Myristoyl-CoA 428 97.63915038 423.525719 203.6441552 324.0374945 440.3110879 103.305168 308.8176263 107.0601762 215.7619545 199.8752635 89.90819638 100.0662521 105.3523638 393.1924809 187.112726 190.6792542 93.27337273 206.6167455 280.7635698 97.23039309 183.2087628 404.1048217 109.6506772 394.0563582 306.0470861 94.59520997 104.2712453 284.901118 99.58705064 217.612813 186.6732863 665.345317 194.6235031 95.90159154 97.8857382 316.0264047 396.3062589 103.4538364 201.5296397 212.7670553 99.07363359 94.38851605 107.1242383 425.5105692 101.8890284 96.47396425 metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Urea 44 Urea 4.13 4.05 61.0 / 44.0 1176 C00086 37188 Ethanolamine 44 Ethanolamine 11.84 11.86 62.1 / 44.0 700 C00189 37102 Ethanolamine 29 Ethanolamine 11.84 11.86 62.1 / 29.0 700 C00189 37102 Imidazole 42 Imidazole 2.54 2.62 69.0 / 42.0 795 C01589 37848 Glycine 30 Glycine 6.89 6.9 76.0 / 30.0 750 C00037 37085 Glycine 48 Glycine 6.89 6.9 76.0 / 48.0 750 C00037 37085 Trimethylamine N-oxide 59 Trimethylamine N-oxide 4 3.99 76.1 / 59.0 1145 C01104 37502 DMSO 64 DMSO 2.21 2.29 79.0 / 64.0 679 C11143 38047 Alanine 44 Alanine 6.32 6.32 90.1 / 44.0 5950 C00041 37109 Alanine 42 Alanine 6.32 6.3 90.1 / 42.0 5950 C00041 37109 Sarcosine 44 Sarcosine 5.9 5.88 90.1 / 44.0 1088 C00213 37173 Sarcosine 30 Sarcosine 5.9 5.89 90.1 / 30.0 1088 C00213 37173 beta-Alanine 30 beta-Alanine 6.7 6.69 90.1 / 30.0 239 C00099 37049 GABA 87 GABA 6.75 6.7 104.1 / 87.0 119 C00334 1864 N,N-Dimethylglycine 58 N,N-Dimethylglycine 4.82 4.81 104.1 / 58.0 673 C01026 37070 Choline 60 Choline 9.8 10.2 104.1 / 60.1 305 C00114 37073 Serine 60 Serine 7 6.95 106.1 / 60.0 5951 C00065 37123 Uracil 70 Uracil 2.8 2.51 113.0 / 70.0 1174 C00106 37192 Creatinine 86 Creatinine 4.28 4.29 114.1 / 86.0 588 C00791 37310 Proline 70 Proline 5.22 5.15 116.1 / 70.1 145742 C00148 37110 Valine 72 Valine 5.06 4.98 118.1 / 72.0 6287 C00183 37484 Valine 55 Valine 5.06 4.98 118.1 / 55.0 6287 C00183 37484 5-Aminovaleric 83 5-Aminovaleric 6.77 6.74 118.1 / 83.0 138 C00431 1865 Betaine 58 Betaine 4.28 4.26 118.1 / 58.0 247 C00719 37042 Threonine 74 POS Threonine 6.25 6.1 120.1 / 74.1 6288 C00188 37113 Threonine 102 Threonine 6.25 6.1 120.1 / 102.1 6288 C00188 37113 Cysteine PAR POS Cysteine 5.9 6.02 122.0 / 122.0 5862 C00097 37316 Cysteine 76 Cysteine 5.9 6.08 122.0 / 76.0 5862 C00097 37316 Tris 56 Tris 1.71 1.68 122.1 / 56.0 6503 C07182 71483 Niaciamide 80 Niaciamide 2.54 2.54 123.1 / 80.0 936 C00153 37778 Niaciamide 106 Niaciamide 2.54 2.54 123.1 / 106.0 936 C00153 37778 Picolinic/Nicotinic 78 POS Picolinic 2.78 2.68 124.0 / 78.0 1018 C10164 38092 Picolinic 96 Picolinic 2.78 2.67 124.0 / 96.0 1018 C10164 38092 4-Imidazoleacetic 81 POS 4-Imidazoleacetic 4.5 4.4 127.1 / 81.0 96215 C02835 37979 4-Imidazoleacetic 54 4-Imidazoleacetic 4.5 4.4 127.1 / 54.0 96215 C02835 37979 Thymine 84 Thymine 2.48 2.55 127.1 / 84.0 1135 C00178 37168 Pyroglutamic 84 Pyroglutamic 3.7 3.62 130.1 / 84.0 7405 C01879 37171 Pipecolinic 84 Pipecolinic 4.94 4.93 130.1 / 84.0 849 C00408 130145 Citraconic 113 Citraconic 3.15 3 131.0 / 113.0 643798 C02226 2018 trans-4-Hydroxyproline 68 trans-4-Hydroxyproline 6.18 6.15 132.1 / 68.0 5810 C01157 38814 Creatine 90 Creatine 6.3 6.25 132.1 / 90.0 586 C00300 37054 Creatine 114 Creatine 6.3 6.25 132.1 / 114.0 586 C00300 37054 6-Aminocaproic 69 6-Aminocaproic 6.5 6.25 132.1 / 69.0 564 C02378 1860 Isoleucine 69 Isoleucine 4.4 4.34 132.1 / 69.0 6306 C00407 1871 Isoleucine 58 Isoleucine 4.4 4.34 132.1 / 58.0 6306 C00407 1871 Leucine 43 Leucine 4.14 4.11 132.1 / 43.0 6106 C00123 42493 Leucine 27 Leucine 4.14 4.1 132.1 / 27.0 6106 C00123 42493 Dimethylmalonate 101 Dimethylmalonate 1.58 1.61 133.0 / 101.0 7943 125983 3-Ureidopropionic 90 POS 3-Ureidopropionic 4.77 4.7 133.1 / 90.0 111 C02642 37033 3-Ureidopropionic 61 3-Ureidopropionic 4.77 4.57 133.1 / 61.0 111 C02642 37033 Asparagine 87 Asparagine 6.68 6.67 133.1 / 87.1 6267 C00152 37114 Ornithine 70 Ornithine 11.6 11.82 133.1 / 70.1 6262 C00077 37139 Adenine 119 Adenine 3.3 3.35 136.1 / 119.0 190 C00147 37038 Hypoxanthine 110 Hypoxanthine 3.82 3.81 137.0 / 110.0 135398638 C00262 37106 Hypoxanthine 67 Hypoxanthine 3.82 3.81 137.0 / 67.0 135398638 C00262 37106 pABA 120 pABA 3.88 3.81 138.1 / 120.0 978 C00568 37770 Acetylcholine 87 Acetylcholine 7.4 7.62 146.1 / 87.0 187 C01996 37488 Glutamine 84 Glutamine 6.56 6.56 147.1 / 84.0 5961 C00064 37346 Glutamine 101 Glutamine 6.56 6.56 147.1 / 101.0 5961 C00064 37346 Lysine 84 Lysine 12.12 12.41 147.1 / 84.1 5962 C00047 37121 Methionine 104 Methionine 4.61 4.52 150.1 / 104.0 6137 C00073 37371 Methionine 61 Methionine 4.61 4.52 150.1 / 61.0 6137 C00073 37371 Guanine 135 Guanine 4.96 5.23 152.1 / 135.0 135398634 C00242 37093 Histidine 110 POS Histidine 6.3 6.28 156.1 / 110.1 6274 C00135 37119 Histidine 83 Histidine 6.3 6.27 156.1 / 83.1 6274 C00135 37119 N-epsilon-Methyllysine 144 N-epsilon-Methyllysine 11.69 11.75 161.1 / 144.0 164795 C02728 37988 Carnitine 85 Carnitine 5.46 5.37 162.1 / 85.0 10917 C00318 42914 Carnitine 102 Carnitine 5.46 5.37 162.1 / 102.0 10917 C00318 42914 Pyridoxine 152 Pyridoxine 2.72 2.73 170.1 / 152.1 1054 C00314 37154 Pyridoxine 134 Pyridoxine 2.72 2.74 170.1 / 134.1 1054 C00314 37154 Diethylsuccinate 101 Diethylsuccinate 1.48 1.47 175.1 / 101.0 31249 46232 Arginine 70 Arginine 12.8 13.01 175.1 / 70.0 6322 C00062 37289 Arginine 157 Arginine 12.8 13.01 175.1 / 157.0 6322 C00062 37289 Ne_Ne-Dimethyllysine 84 Ne_Ne-Dimethyllysine 10.5 10.53 175.1 / 67.0 193344 52356 Citrulline 70 Citrulline 7.05 7.02 176.1 / 70.1 9750 C00327 37494 Citrulline 113 Citrulline 7.05 7.02 176.1 / 113.1 9750 C00327 37494 Glucosamine 84 Glucosamine 6.41 6.16 180.1 / 84.0 439213 C00329 139007 Tyrosine 136 Tyrosine 5.63 5.41 182.1 / 136.1 6057 C00082 37107 Tyrosine 123 Tyrosine 5.63 5.42 182.1 / 91.1 6057 C00082 37107 N-alpha-Acetyllysine 84 N-alpha-Acetyllysine 6.43 6.41 189.1 / 84.0 192590 C12989 52130 N-epsilon-Acetyllysine 126 N-epsilon-Acetyllysine 5.2 5.24 189.1 / 126.0 92832 C02727 37134 N,N,N-Trimethyllysine 84 N,N,N-Trimethyllysine 10.93 10.88 189.2 / 84.0 440120 C03793 37729 Kynurenic 144 POS Kynurenic 1.65 1.75 190.1 / 144.0 3845 C01717 37383 Kynurenic 162 Kynurenic 1.65 1.74 190.1 / 162.0 3845 C01717 37383 O-Formyl-L-carnitine 145 O-Formyl-L-carnitine 4.7 4.64 190.1 / 145.0 N-Acetyl-L-methionine 144 N-Acetyl-L-methionine 1.8 1.74 192.1 / 144.0 448580 C02712 53852 N-Acetyl-L-methionine 133 N-Acetyl-L-methionine 1.8 1.8 192.1 / 133.0 448580 C02712 53852 Caffeine 138 Caffeine 1.78 1.54 195.1 / 138.0 2519 C07481 37886 Caffeine 135 Caffeine 1.78 1.8 195.1 / 135.0 2519 C07481 37886 Asymmetric dimethylarginine 70 Asymmetric dimethylarginine 10.7 10.7 203.2 / 70.0 123831 C03626 37857 O-Acetylcarnitine 85 O-Acetylcarnitine 4.19 4.09 204.1 / 85.0 7045767 C02571 49952 O-Acetylcarnitine 145 O-Acetylcarnitine 4.19 4.08 204.1 / 145.0 7045767 C02571 49952 Tryptophan 146 Tryptophan 4.69 4.64 205.1 / 146.1 6305 C00078 37505 Tryptophan 118 Tryptophan 4.69 4.64 205.1 / 118.1 6305 C00078 37505 Kynurenine 94 Kynurenine 4.26 4.19 209.1 / 94.0 846 C01718 123397 Kynurenine 164 Kynurenine 4.26 4.23 209.1 / 164.0 846 C01718 123397 O-Propionylcarnitine 85 O-Propionylcarnitine 2.5 2.54 218.1 / 85.0 4485 C03017 188824 Pantothenic 202 Pantothenic 2.8 2.65 220.1 / 202.1 6613 C00864 49832 Cerulenin 207 Cerulenin (contaminated signal) 1.55 1.53 224.1 / 207.0 5282054 C12058 43276 Cerulenin 89 Cerulenin (contaminated signal) 1.55 1.54 224.1 / 89.0 5282054 C12058 43276 Carnosine 110 Carnosine 6.96 6.94 227.1 / 110.0 439224 C00386 37037 Carnosine 210 Carnosine 6.96 6.95 227.1 / 210.0 439224 C00386 37037 Deoxycytidine 112 Deoxycytidine 4.02 3.97 228.1 / 112.0 13711 C00881 37025 O-Butyrylcarnitine 85 O-Butyrylcarnitine 2.5 2.87 232.2 / 85.0 213144 C02862 4483 Thymidine 127 Thymidine 2.83 2.54 243.1 / 127.0 5789 C00214 37175 Cytidine 112 Cytidine 4.8 4.75 244.1 / 112.0 6175 C00475 37069 Biotin 227 Biotin 2.16 2.21 245.1 / 227.1 171548 C00120 37035 Biotin 209 POS Biotin 2.16 1.97 245.1 / 209.0 171548 C00120 37035 O-Valerylcarnitine 85 O-Valerylcarnitine 2 1.91 246.2 / 85.0 6426903 42216 O-Malonylcarnitine 85 O-Malonylcarnitine 5.43 5.29 248.1 / 85.0 91825606 O-Caproylcarnitine 85 O-Caproylcarnitine 2 1.77 260.2 / 85.0 3246938 4481 Thiamine 122 Thiamine 10.12 10.37 265.1 / 122.1 1130 C00378 37152 Deoxyguanosine 152 Deoxyguanosine 4.39 4.41 268.1 / 152.0 135398592 C00330 37066 Inosine 137 Inosine 4.29 4.26 269.1 / 137.0 135398641 C00294 37130 O-Enanthylcarnitine 85 O-Enanthylcarnitine 2 2.09 274.2 / 85.0 42265 6426896 Guanosine 152 Guanosine 5.26 5.26 284.1 / 152.0 135398635 C00387 37094 O-Caprylylcarnitine 85 O-Caprylylcarnitine 2 1.73 288.2 / 85.0 11953814 C02838 4482 O-Pelargonylcarnitine 85 O-Pelargonylcarnitine 2 1.72 302.2 / 85.0 42281 53481660 GSH 76 L-Glutathione reduced 6.15 6.05 308.1 / 76.0 124886 C00051 37087 GSH 290 L-Glutathione reduced 6.15 6.05 308.1 / 290.0 124886 C00051 37087 O-Caprylcarnitine 85 O-Caprylcarnitine 2 1.69 316.2 / 85.0 11953821 C03299 4486 O-Undecyloylcarnitine 85 O-Undecyloylcarnitine 2 1.69 330.3 / 85.0 42294 3072516 Penicillin G 289 POS Penicillin G 2.61 2.66 335.1 / 289.0 5904 C05551 43291 Fasnall 218 Fasnall 1.98 1.72 339.2 / 218.1 16230362 O-Lauroleoylcarnitine 85 O-Lauroleoylcarnitine 2 1.65 342.3 / 85.0 156961751 201483 O-Lauroylcarnitine 85 O-Lauroylcarnitine 2 1.63 344.3 / 85.0 168381 38095 AMP 136 AMP 5.96 5.85 348.1 / 136.0 6083 C00020 37043 O-Tridecyloylcarnitine 85 O-Tridecyloylcarnitine 2 1.69 358.3 / 85.0 3072472 O-Myristoleoylcarnitine 85 O-Myristoleoylcarnitine 2 1.61 370.3 / 85.0 53477791 38728 O-Myristoylcarnitine 85 O-Myristoylcarnitine 2 1.59 372.3 / 85.0 53477791 38728 TVB-3166 116 TVB-3166 1.5 1.4 385.2 / 116.0 72947731 TVB-3166 342 TVB-3166 1.5 1.39 385.2 / 342.0 72947731 O-Pentadecyloylcarnitine 85 O-Pentadecyloylcarnitine 2 1.65 386.3 / 85.0 93684 145720488 Rotenone 213 Rotenone 1.4 1.37 395.1 / 213.0 6758 C07593 22653 O-Palmitoleoylcarnitine 85 O-Palmitoleoylcarnitine 2 1.56 398.3 / 85.0 156908005 O-Palmitoylcarnitine 85 O-Palmitoylcarnitine 2 1.55 400.3 / 85.0 11953816 C02990 4484 O-Acyl(17:1)carnitine 85 O-Acyl(17:1)carnitine 2 1.61 412.3 / 85.0 O-Margaroylcarnitine 85 O-Margaroylcarnitine 2 1.6 414.4 / 85.0 145720489 93685 O-Oleoylcarnitine 85 O-Oleoylcarnitine 2 1.52 426.4 / 85.0 46907933 ADP 136 ADP 7.42 7.04 428.0 / 136.0 6022 C00008 37737 ADP 97 ADP 7.42 7.04 428.0 / 97.0 6022 C00008 37737 O-Stearoylcarnitine 85 O-Stearoylcarnitine 1.6 1.51 428.4 / 85.0 3006797 GSK2194069 344 GSK2194069 1.58 1.44 429.2 / 344.1 67376285 VY-3-135 412 VY-3-135 1.56 1.49 430.2 / 412.0 VY-3-135 355 VY-3-135 1.56 1.49 430.2 / 355.0 LW6 135 LW6 2 1.84 436.2 / 135.0 16124726 LW6 180 LW6 2 1.53 436.2 / 180.0 16124726 TVB-2640 412 TVB-2640 1.45 1.48 440.2 / 412.0 66548316 TVB-2640 386 TVB-2640 1.45 440.2 / 386.0 66548316 Folic 295 Folic 7.7 7.63 442.1 / 295.0 135398658 C00504 37083 Doxycycline 321 Doxycycline 2.57 2.55 445.2 / 321.0 54671203 C06973 21328 O-Paullinoyl-L-carnitine 85 O-Paullinoyl-L-carnitine 1.5 1.53 454.4 / 85.0 71464507 66262 Methotrexate 308 Methotrexate 4.77 4.87 455.2 / 308.0 126941 C01937 42898 Methotrexate 134 Methotrexate 4.77 455.2 / 134.0 126941 C01937 42898 Puro Heavy 121 Puro Heavy 1.69 1.56 472.2 / 121.1 439530 C01610 51097 O-Erucioyl-L-carnitine 85 O-Erucioyl-L-carnitine 2 1.53 482.4 / 85.0 6441570 ATP 136 ATP 7.9 7.95 508.0 / 136.0 5957 C00002 37298 ATP 232 ATP 7.9 7.96 508.0 / 232.0 5957 C00002 37298 AZD3965 413 AZD3965 1.45 1.62 516.2 / 413.0 VY-7-137 508 VY-7-137 1.45 1.5 526.2 / 508.0 VY-7-137 233 VY-7-137 1.45 1.47 526.2 / 233.0 NAD+ 524 NAD+ 6.2 6.02 664.1 / 524.0 5892 C00006 71883 NAD+ 428 NAD+ 6.2 6.02 664.1 / 428.0 5892 C00006 71883 NADH 649 NADH 6.12 6.02 666.1 / 649.0 439153 C00004 42581 NADH 348 NADH 6.12 5.85 666.1 / 348.0 439153 C00004 42581 Methylcobalamin 147 Methylcobalamin (Vitamin B12) charge 2 8.9 9.03 672.8 / 147.1 123134034 C06410 49959 Methylcobalamin 636 Methylcobalamin (Vitamin B12) charge 2 8.9 672.8 / 635.8 123134034 C06410 49959 Cyanocobalamin 147 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.31 678.3 / 147.1 5311498 C02823 49959 Cyanocobalamin 457 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.35 678.3 / 456.8 5311498 C02823 49959 Adenosylcobalamin 147 Adenosylcobalamin (Vitamin B12) charge 2 5 5.01 790.3 / 147.1 70678541 C00194 121148 Adenosylcobalamin 341 Adenosylcobalamin (Vitamin B12) charge 2 5 5.11 790.3 / 341.1 70678541 C00194 121148 Formyl-CoA 428 Formyl-CoA 6.22 5.95 796.1 / 428.0 3082032 C00798 50136 Acetyl-CoA 303 Acetyl-CoA 5.5 5.52 810.1 / 303.0 444493 C00024 50043 Acetyl-CoA 428 Acetyl-CoA 5.5 5.54 810.1 / 428.0 444493 C00024 50043 Malonyl-CoA 303 Malonyl-CoA 7.9 7.96 854.1 / 303.0 644066 C00083 50143 Malonyl-CoA 428 Malonyl-CoA 7.9 7.86 854.1 / 428.0 644066 C00083 50143 Octanoyl-CoA 428 Octanoyl-CoA 1.7 1.46 894.2 / 428.0 445344 C01944 37587 Myristoyl-CoA 428 Myristoyl-CoA 1.6 1.52 978.3 / 428.0 11966124 C02593 37846