MassBank Record: KNA00824



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

ACCESSION: KNA00824
RECORD_TITLE: ADP; 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$NAME: ADP CH$NAME: Adenosine 5'-diphosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H15N5O10P2 CH$EXACT_MASS: 427.02941 CH$SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1 CH$IUPAC: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 20398-34-9 CH$LINK: CHEBI 16761 CH$LINK: KEGG C00008 CH$LINK: KNAPSACK C00019353 CH$LINK: PUBCHEM 3310 CH$LINK: INCHIKEY XTWYTFMLZFPYCI-KQYNXXCUSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.912552 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 426.021423
PK$SPLASH: splash10-004i-0102981000-813ba3c8401026f6335a PK$NUM_PEAK: 634 PK$PEAK: m/z int. rel.int. 106.028582 1155.764404 1 112.956156 2543.055664 1 112.985648 2368.937744 1 113.955266 2387.185059 1 114.951622 30803.556641 15 114.953485 1228.019775 1 115.951431 1528.452637 1 122.956571 2904.640625 1 126.904790 1395.357910 1 134.039401 1389.375732 1 134.041160 1134.572754 1 134.042333 2478.658936 1 134.044679 3637.528320 2 134.047318 146500.078125 71 134.049664 4790.227539 2 134.052009 1881.922119 1 135.031165 8656.138672 4 135.050437 5383.752930 3 138.980262 1814.237305 1 139.006887 2359.247314 1 140.966957 2878.363037 1 142.946495 1307.423828 1 142.985897 1083.520264 1 148.952461 3463.670410 2 148.972040 1076.656982 1 150.980097 8660.607422 4 151.016205 2223.420410 1 152.967175 2429.561768 1 158.890719 1404.129150 1 158.918724 4507.493652 2 158.921752 8753.463867 4 158.925159 317069.000000 154 158.927052 8204.521484 4 158.928566 9421.843750 5 158.931216 4083.473389 2 158.938030 1240.106689 1 158.959989 1545.628418 1 160.929262 2308.257568 1 166.982623 1510.621582 1 168.961750 10694.516602 5 172.781340 1084.946289 1 174.918078 2237.561768 1 174.979722 4133.296875 2 176.935406 6233.725586 3 180.998407 1415.794678 1 184.425926 1387.827881 1 184.985084 7457.763672 4 187.041771 1254.789551 1 191.019252 2956.424316 1 192.990127 6495.628906 3 194.888817 1531.649170 1 194.977259 2486.222900 1 195.006067 2011.677490 1 196.956591 3121.702393 2 196.993152 1180.299561 1 203.013802 4880.587402 2 211.000652 8081.460449 4 212.003681 1591.057617 1 214.012975 5029.218262 2 214.968494 4726.391602 2 218.904226 3349.664795 2 230.854649 2234.071045 1 230.918281 1100.131592 1 236.867549 1320.073975 1 236.914390 1845.846680 1 238.862275 24438.972656 12 238.891572 2179.728027 1 240.858999 1468.693115 1 240.982637 2698.822266 1 246.937933 1222.820068 1 247.857645 1519.616211 1 254.878057 1940.632080 1 254.945723 1216.942871 1 255.876549 3095.513184 2 256.873140 29984.929688 15 256.961835 5871.960938 3 258.869706 1054.694092 1 258.949202 1128.467041 1 262.964725 1460.648682 1 264.864211 1067.195801 1 264.878056 2576.408447 1 268.977807 4129.771973 2 269.014482 1118.054932 1 269.079516 1466.412109 1 272.915198 1042.369873 1 272.927976 1713.707764 1 272.956942 45611.019531 22 273.959953 2372.659424 1 274.972811 2000.437012 1 275.940194 1108.790527 1 280.859882 58683.046875 28 280.864328 1427.888428 1 280.873222 1315.342773 1 282.863404 1146.419922 1 284.904793 1146.156250 1 290.880064 1434.352783 1 290.925059 4227.876465 2 290.967251 13654.554688 7 292.811064 2750.272217 1 292.873552 1625.828613 1 294.888561 1648.174072 1 298.057688 1045.053467 1 298.823303 7152.493164 3 298.870154 25789.046875 12 298.875035 1083.940430 1 298.930686 5137.016602 2 299.822237 6086.910645 3 300.809430 1197.374268 1 300.818301 81687.625000 40 300.823230 2511.409668 1 301.818347 4815.606445 2 302.815423 5696.194336 3 302.822392 1874.345215 1 306.076106 1782.484375 1 306.875891 21352.296875 10 306.879953 1708.750000 1 306.889095 1539.533203 1 309.813778 6907.434082 3 310.820744 5640.167480 3 310.883907 2729.474609 1 311.009254 2168.648193 1 312.007481 2690.689697 1 312.948802 1470.924561 1 313.004245 25591.683594 12 314.006843 4512.487793 2 314.924499 1662.823730 1 316.833708 2037.780273 1 316.880594 1833.716064 1 316.941349 3738.071533 2 317.833365 1231.946045 1 318.800118 1095.584473 1 318.829156 15081.652344 7 318.889397 4524.119629 2 318.933512 1559.452881 1 318.960417 3985.242432 2 324.885669 1916.451172 1 324.967555 1173.158936 1 328.034964 1894.991455 1 328.045066 88300.023438 43 328.054047 2081.945801 1 328.063028 1113.532959 1 329.047542 7724.309082 4 329.877963 1188.158447 1 330.060285 12323.218750 6 332.936118 3506.950195 2 334.870413 5524.430176 3 334.884307 2498.716797 1 334.986219 2773.270996 1 335.948566 1090.734619 1 336.840301 1470.059570 1 336.885858 7075.978027 3 336.899877 8812.822266 4 338.987934 1626.313965 1 346.034174 1182.372559 1 346.037823 1154.444336 1 346.043903 2592.277100 1 346.047552 2275.739258 1 346.054849 167645.406250 81 346.060931 3712.876465 2 346.065796 2423.449707 1 346.074310 1193.177979 1 346.417574 1946.614014 1 347.051882 2163.278320 1 347.057990 12464.546875 6 348.886487 5212.712891 3 350.902031 3312.107178 2 351.898898 1033.599854 1 352.831141 1150.576416 1 352.852428 1254.565674 1 352.879980 1268.402100 1 352.893756 6944.053711 3 355.906314 2786.982178 1 359.010300 1326.836914 1 360.826690 3040.044434 1 360.886264 13421.823242 7 365.909310 1190.921631 1 368.845393 1260.171631 1 378.807322 3835.416260 2 378.854686 1090.032959 1 378.874192 1461.046875 1 378.883945 2533.556396 1 378.896485 118145.148438 57 378.903453 2715.062744 1 378.907633 1874.721191 1 379.898948 4444.971680 2 380.784633 1937.922607 1 380.901180 1740.549561 1 386.015315 1487.391357 1 390.759876 1239.743896 1 391.987175 1237.275635 1 392.016502 31193.785156 15 393.019989 1268.464600 1 394.780572 1055.076660 1 394.891742 3011.405273 1 396.906839 5558.965820 3 397.404791 1233.861816 1 397.858697 1727.304688 1 398.765837 2217.789551 1 398.854615 16609.304688 8 400.851636 1771.039551 1 402.011062 6193.658691 3 407.850110 8462.112305 4 407.983972 4467.210938 2 407.997985 3481.734375 2 408.010441 212494.671875 103 408.024455 3887.385498 2 408.036912 1415.542725 1 409.015048 19756.062500 10 409.998273 1707.184814 1 410.013959 3869.193115 2 410.026507 117937.687500 57 410.034350 3004.070557 1 410.039057 1745.300781 1 410.922090 1177.510742 1 411.029127 9181.652344 4 412.030689 1296.332031 1 414.870582 1313.067139 1 416.865400 4775.707031 2 425.255260 1118.944580 1 425.561938 2521.679199 1 425.868948 6291.035645 3 425.890534 1277.769287 1 425.908801 2025.655273 1 425.913783 1598.856201 1 425.933712 1448.638184 1 425.956964 1899.149902 1 425.963607 4814.271484 2 425.976895 4066.448486 2 425.993506 14311.016602 7 426.006796 33672.199219 16 426.011779 21072.775391 10 426.021747 2061074.875000 999 426.030054 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3 625.935046 2944.707520 1 625.964633 13104.068359 6 626.308003 3230.879395 2 626.968896 1565.332764 1 627.942875 2435.055176 1 627.981524 1255.481689 1 629.870772 3288.432129 2 629.897653 1283.470215 1 631.858572 2442.432617 1 631.885580 5180.964355 3 632.934214 13361.742188 6 638.030973 2386.208740 1 639.895442 4689.473145 2 640.899709 1070.155518 1 645.922564 4581.277344 2 650.001644 1255.845215 1 650.835271 1098.385498 1 655.931175 2191.768066 1 659.852522 1742.283691 1 663.935175 1221.704590 1 665.911177 3518.892334 2 667.889491 1534.393799 1 683.920031 2404.648682 1 685.867196 1172.658936 1 687.482003 1088.652344 1 687.959034 5164.065918 3 691.954822 1405.558350 1 697.852109 1115.286621 1 699.943077 8585.980469 4 700.944752 1364.532715 1 703.878029 1464.097412 1 711.916318 1304.673584 1 719.903291 2487.657471 1 721.039573 1094.715332 1 727.465354 4827.953613 2 727.966054 1809.098633 1 735.512621 1087.543457 1 737.449757 1751.864502 1 737.941865 1778.036377 1 742.068353 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