MassBank Record: KNA00604



 Acetyl-CoA; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00604
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Acetyl-CoA CH$NAME: Acetyl coenzyme A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C23H38N7O17P3S CH$EXACT_MASS: 809.12577 CH$SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2 CH$IUPAC: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 CH$LINK: CAS 72-89-9 CH$LINK: CHEBI 15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K CH$LINK: PUBCHEM 3326 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.801157 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 808.117493
PK$SPLASH: splash10-0a4i-0311200190-ce18aca286792396e4c9 PK$NUM_PEAK: 665 PK$PEAK: m/z int. rel.int. 107.034756 2382.076416 1 107.036429 82748.085938 29 107.038103 2919.413574 1 108.039512 1465.259521 1 112.985536 8942.435547 3 114.951974 1924.817871 1 118.033335 3683.279541 1 120.969345 2254.682373 1 133.966001 3324.853760 1 134.019920 7972.713379 3 134.026076 1655.078857 1 134.027249 1512.612793 1 134.030180 1619.518066 1 134.031939 1646.917480 1 134.033405 2627.938965 1 134.036923 4032.168457 1 134.039562 11347.864258 4 134.043080 43511.480469 15 134.044546 50523.652344 18 134.045426 23074.638672 8 134.046892 1454880.625000 507 134.049238 46246.089844 16 134.052170 14504.084961 5 134.054223 8316.660156 3 134.057155 3542.481201 1 134.058621 2304.448242 1 134.060381 2704.087158 1 134.061554 1525.862305 1 134.063020 1585.938965 1 134.066539 2187.141113 1 134.071819 1462.049805 1 134.073872 7467.515137 3 134.127856 2886.727783 1 135.044076 15473.156250 5 135.047931 2120.605225 1 135.050303 59309.539063 21 135.052675 2167.944092 1 136.964244 2200.260742 1 138.979815 2663.056152 1 146.082286 3038.006348 1 146.985110 4868.818359 2 150.979942 3986.824707 1 158.890179 1536.456055 1 158.915534 2216.439697 1 158.918941 3542.428223 1 158.922347 14662.886719 5 158.925375 392396.343750 137 158.928404 12603.228516 4 158.931810 4037.510742 1 158.934460 2176.085449 1 158.935217 2143.042236 1 158.960205 1794.795654 1 160.929484 3178.057617 1 163.016169 17967.669922 6 165.031894 1822.017334 1 166.974713 2385.107422 1 174.976497 3512.904297 1 174.979995 132246.281250 46 174.983931 2999.130371 1 175.957954 13400.471680 5 175.983093 4878.822266 2 176.935687 28814.035156 10 180.042364 2417.609619 1 181.026771 35265.164063 12 184.429073 1865.381104 1 184.985394 1816.166504 1 190.026882 3554.373291 1 191.011101 16968.410156 6 192.986409 1629.679688 1 192.990461 59600.296875 21 208.029182 1772.390381 1 208.033150 2563.718506 1 208.037685 73567.460938 26 208.042221 1455.800293 1 209.021349 4001.023438 1 209.040762 3565.638184 1 210.990034 1577.850342 1 210.991771 1810.873779 1 210.995824 3530.473389 1 211.001035 134680.031250 47 211.005668 3363.374268 1 212.004067 3559.923096 1 214.012777 5934.495117 2 217.119078 1625.082520 1 226.048124 4296.649902 1 226.951046 1987.488770 1 230.945915 1619.312256 1 236.068346 3185.526855 1 236.934844 1480.442871 1 238.862755 6811.536621 2 238.891354 5889.759766 2 242.982224 10447.397461 4 243.484630 7403.789063 3 254.940096 1647.569092 1 254.946249 69011.195313 24 254.950863 1836.218018 1 255.949009 2992.061035 1 256.872893 8045.177246 3 260.992913 14782.032227 5 261.063825 2917.044189 1 262.047622 4381.223145 2 269.993042 3319.735596 1 270.977219 6579.038574 2 272.928560 2609.030029 1 272.942190 1454.705322 1 272.949858 6730.041992 2 272.956674 276155.250000 96 272.964342 6176.293457 2 272.972011 2320.370361 1 273.959685 8101.946777 3 274.960482 4019.187500 1 275.016482 1533.480713 1 277.122354 2582.346924 1 279.074498 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1 830.000055 15501.041992 5 830.076861 38933.750000 14 830.099453 246894.687500 86 830.135603 2878.689453 1 830.501748 12380.412109 4 830.578624 19604.095703 7 831.003896 5513.500000 2 831.076315 8787.627930 3 831.103475 51036.937500 18 831.501970 1564.747559 1 831.578985 2264.291992 1 832.077575 49061.554688 17 832.109319 7682.200684 3 833.076103 9959.262695 3 834.021820 7908.955566 3 834.094634 11520.419922 4 834.572714 10511.458984 4 835.074000 7730.823730 3 835.096796 2367.218994 1 835.575738 3608.371094 1 838.008718 7994.155762 3 838.072888 2465.658691 1 838.508517 8369.546875 3 838.577331 2012.726807 1 839.004171 28889.216797 10 839.509455 22296.935547 8 840.005997 10188.348633 4 840.507583 5121.635254 2 841.005011 2762.058350 1 841.064917 2028.564941 1 841.120219 2054.147949 1 841.572064 1558.041992 1 842.010425 2720.318848 1 842.065821 1840.578125 1 842.088904 1730.195313 1 846.064110 5835.610352 2 847.064639 2372.475586 1 848.113605 1471.718506 1 849.099074 2494.185547 1 849.599471 2044.795410 1 850.001980 2231.789551 1 850.039437 13243.083008 5 850.086262 14041.481445 5 851.042337 19228.857422 7 851.089245 3011.030029 1 851.995327 3996.792480 1 852.032916 194876.203125 68 852.065809 3424.902100 1 852.084605 9369.722656 3 852.108102 140401.062500 49 852.145698 1526.904541 1 853.039347 50508.308594 18 853.109958 29709.296875 10 853.505543 1450.453125 1 853.990980 1801.809814 1 854.028701 12888.783203 4 854.118299 4383.187012 2 855.029224 3188.743652 1 855.043395 2823.212646 1 856.040970 1661.023193 1 856.533308 2185.075928 1 857.035552 2440.355469 1 858.079355 2194.048096 1 858.141094 2822.190918 1 858.582959 4196.112793 1 859.034679 4435.758789 2 859.077492 14207.237305 5 859.581976 14302.210938 5 860.082138 7015.764160 2 860.577967 2548.287598 1 861.031263 92274.976563 32 862.034557 32676.796875 11 863.020445 2481.642578 1 863.039605 7738.372070 3 863.576350 3923.388184 1 864.036815 3238.731445 1 864.075204 2012.994385 1 865.675408 1518.482910 1 866.002723 2141.125244 1 866.017168 1595.444580 1 866.046058 2465.588135 1 866.079765 10699.125000 4 866.123106 726010.375000 253 866.161634 8503.376953 3 866.204981 3456.324951 1 866.253148 2074.085938 1 867.077427 2118.492676 1 867.101547 2288.814453 1 867.125667 171983.140625 60 867.164262 2168.048096 1 868.047822 3790.980469 1 868.115472 12473.130859 4 868.129970 26234.511719 9 869.048887 3795.081543 1 869.121495 5108.676758 2 870.003201 1636.455078 1 870.046837 45593.988281 16 870.134118 1610.770508 1 871.046506 11440.698242 4 872.043034 2852.889648 1 874.090049 7418.706543 3 876.065891 2671.957031 1 881.039848 1899.751465 1 883.014528 1713.151367 1 888.102864 41898.527344 15 888.588092 1945.506836 1 889.108778 14708.302734 5 890.031114 2413.868408 1 890.081282 32576.593750 11 891.085535 7692.756836 3 892.026049 5276.083496 2 892.101556 1897.117676 1 893.028554 2674.343750 1 896.025959 4671.474609 2 897.009837 1516.224121 1 904.065827 2307.466553 1 905.021829 4820.627930 2 908.043681 4874.022461 2 909.047425 5883.977539 2 910.042460 50651.894531 18 910.083956 2510.552979 1 911.044326 18872.509766 7 912.032235 3221.750000 1 912.047846 5764.484863 2 913.042601 1683.934326 1 917.037939 1751.717529 1 919.034922 28535.781250 10 920.035860 11783.248047 4 920.072768 1745.601563 1 921.033154 2124.260498 1 928.070518 1618.015381 1 931.998346 2381.173096 1 932.999005 1574.837158 1 933.995884 1824.558594 1 942.023291 1566.008301 1 950.032911 2029.084229 1 964.050195 2101.524658 1 966.140369 2198.129639 1 990.099884 14951.012695 5 991.101262 5184.595215 2 1005.974429 7613.241699 3 1105.971489 7573.241211 3 1165.976874 2046.575684 1 1165.999441 1815.680420 1 1166.993014 1579.922363 1 1205.963608 3405.311523 1 1226.063369 1473.237549 1 1226.566402 2279.060791 1 1243.557095 1805.034424 1 1244.062643 1755.847656 1 1244.568499 1672.579346 1 1265.985598 8749.460938 3 1266.990410 3816.963379 1 1365.983499 8253.421875 3 1366.985568 1966.308350 1 1382.965721 1561.945068 1 1465.978627 2966.133545 1 1466.986580 1755.684326 1 //