ACCESSION: MSBNK-NAIST-KNA00824
RECORD_TITLE: ADP; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY
XTWYTFMLZFPYCI-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID60883210
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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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 34286.996094 17
426.035038 38833.308594 19
426.048329 17745.808594 9
426.063283 5345.290527 3
426.073252 2793.576172 1
426.078237 3758.844238 2
426.083222 1823.300781 1
426.106486 1723.719238 1
426.113134 1628.910889 1
426.119781 1482.719482 1
426.126429 1728.870605 1
426.136400 1441.031006 1
426.149696 1218.030762 1
426.174628 6600.326660 3
426.482302 2805.801514 1
427.010280 2968.090820 1
427.025284 195468.812500 95
427.038622 3881.505127 2
427.051960 1566.744385 1
428.025679 24625.593750 12
429.027914 1432.377197 1
429.993240 1797.535400 1
432.008324 2577.128418 1
433.984651 1646.390381 1
440.763925 1353.859131 1
446.422819 1340.254150 1
447.980838 2041.909180 1
448.004127 62618.089844 30
449.007275 6575.561035 3
449.979529 2155.206299 1
451.995261 4852.134766 2
456.032611 2421.769775 1
456.402658 1803.418945 1
458.834760 1108.150635 1
458.862614 1937.108398 1
462.937960 3087.536621 1
463.976609 1401.086426 1
464.008710 2548.345459 1
465.479477 1633.016113 1
467.942518 1431.763184 1
467.990334 13125.701172 6
469.937832 3354.778076 2
469.959005 7007.902344 3
469.985954 13892.285156 7
470.488781 2100.478516 1
470.940278 1260.508301 1
470.957656 5022.098145 2
470.988553 1414.369873 1
471.953683 52617.417969 26
471.980804 2614.476563 1
472.958703 3608.567627 2
473.951341 2196.898193 1
477.945410 1442.482178 1
479.941539 24694.320313 12
479.965378 9963.125000 5
479.991205 1655.129883 1
480.003126 6118.019043 3
480.466400 2196.414063 1
480.942302 1377.453613 1
480.950273 2596.779785 1
480.970201 1070.423828 1
482.002173 1203.314941 1
485.952899 15672.960938 8
486.952230 14895.766602 7
487.930211 2829.741943 1
487.948538 173928.718750 84
487.958720 3646.144775 2
487.964830 2590.804932 1
487.981122 1399.064209 1
488.951992 11770.862305 6
489.946251 9635.085938 5
489.974937 1580.588867 1
489.981084 1092.448486 1
489.993379 100928.390625 49
490.951764 1095.347168 1
490.996982 10127.659180 5
491.447449 1359.304199 1
491.943884 8682.983398 4
491.997487 2426.523682 1
492.447267 2624.580078 1
494.009766 3898.329834 2
495.984327 10193.585938 5
496.441675 1873.082764 1
496.945700 2701.491211 1
500.948471 2877.766846 1
501.924319 1697.256836 1
501.973187 1242.439941 1
504.939769 25232.289063 12
505.944509 1634.372070 1
505.959560 1555.324707 1
505.987513 1553.807861 1
506.422165 1665.458496 1
506.943625 1129.524658 1
509.443539 1385.916504 1
509.932687 1422.198975 1
509.945741 1062.673828 1
509.974025 3153.375000 2
510.928372 2038.799072 1
511.935729 1188.472656 1
511.953237 2096.571533 1
511.975122 3156.739014 2
513.748135 2494.682129 1
513.873559 1831.414795 1
513.897769 1481.004883 1
513.904372 1683.918701 1
513.915377 5957.590332 3
513.930785 14705.868164 7
513.950596 875374.437500 424
513.970409 15086.020508 7
513.988021 6225.931152 3
514.007835 2343.208984 1
514.025449 1834.031982 1
514.155380 2792.025146 1
514.452865 4014.997803 2
514.916132 1696.078613 1
514.936000 1093.593994 1
514.953662 76210.656250 37
515.917599 2006.597656 1
515.955239 15015.276367 7
515.979596 5039.458008 2
516.957520 1082.805664 1
522.933575 1989.048340 1
522.949390 21312.560547 10
523.433234 3247.773438 2
523.931344 11545.457031 6
523.954002 1560.179932 1
524.017453 3296.992432 2
524.432435 4531.573730 2
524.938789 13064.322266 6
524.975147 1865.258789 1
525.946863 7301.531738 4
526.948703 1068.705322 1
527.909864 1776.976563 1
528.428149 7875.933105 4
529.946101 58662.148438 28
530.947838 4528.553223 2
531.915331 6358.555176 3
531.924602 4511.297363 2
531.940827 6309.225098 3
531.947781 4012.837646 2
531.961689 435928.062500 211
531.973279 8956.797852 4
531.980233 6950.341797 3
531.998779 2984.888184 1
532.913361 4695.509277 2
532.934280 3293.013184 2
532.964499 40740.945313 20
532.976122 1072.593506 1
533.909541 79808.867188 39
533.921195 2207.475342 1
533.928188 1411.741211 1
533.953829 5926.406738 3
533.965484 8455.366211 4
534.913192 7895.779785 4
535.905612 4831.881348 2
535.933739 7958.962402 4
536.936054 1398.966064 1
538.035485 2078.851807 1
538.405859 1579.999512 1
540.012082 6319.683594 3
540.052389 2260.832764 1
540.909384 6283.877930 3
541.916162 1214.138428 1
541.959066 1119.770508 1
541.980520 1336.413330 1
542.882734 2530.618164 1
542.904243 142587.031250 69
542.923363 2123.576172 1
542.980729 1518.135254 1
543.416050 1244.964844 1
543.907012 7863.002441 4
543.914202 3841.782959 2
543.974122 9270.869141 4
544.907755 1681.579590 1
544.917368 1367.723145 1
544.979858 1080.605957 1
545.973924 1114.906738 1
547.955692 10257.685547 5
548.960345 1212.905273 1
549.904414 7159.249023 3
549.923905 48141.582031 23
550.907105 1544.461182 1
550.924206 45297.511719 22
550.943751 5261.061035 3
551.694585 1467.621826 1
551.861101 1575.231689 1
551.878246 4431.706543 2
551.897842 9631.662109 5
551.905191 6471.830078 3
551.919889 588390.125000 285
551.932138 12544.100586 6
551.939487 8389.733398 4
551.959087 3863.403076 2
551.983587 1066.879150 1
552.003189 1087.189697 1
552.145332 1825.948242 1
552.923187 55590.691406 27
553.284454 1374.072266 1
553.916908 34822.062500 17
553.944002 3644.096924 2
554.000660 1559.654541 1
554.920719 3199.103271 2
555.266641 2219.335205 1
556.919162 1036.764648 1
557.973479 6992.846191 3
558.063134 7665.973633 4
558.898464 5845.161133 3
558.973361 6329.356934 3
559.905841 1504.813477 1
559.933375 1764.228760 1
559.955905 166054.828125 80
559.968423 95304.070313 46
560.913433 4948.712891 2
560.961123 15763.596680 8
560.973674 10758.433594 5
561.958983 1457.519531 1
561.966533 5887.594238 3
563.912103 1079.953613 1
567.887365 1475.780029 1
567.915491 5666.848633 3
567.933390 1274.911621 1
568.944791 1798.645264 1
568.965303 5387.762207 3
569.930620 15897.473633 8
569.974322 1189.435791 1
573.902264 6436.596680 3
575.925867 1055.075439 1
575.951981 2507.555420 1
577.920818 1110.623291 1
578.880078 2379.315918 1
579.915598 4267.092773 2
579.952538 3483.786621 2
580.797844 1159.892578 1
580.924800 1905.651855 1
581.939290 6092.867676 3
581.952551 5523.188965 3
582.940485 1469.793945 1
585.881915 1063.401123 1
587.872309 1311.902344 1
588.910461 14879.939453 7
591.899970 1888.110840 1
593.888322 4143.145508 2
593.918402 25674.896484 12
594.920525 1120.882813 1
595.883963 1761.072998 1
601.967884 1474.556152 1
603.889452 1104.027832 1
603.937118 1602.138184 1
603.956747 1859.459229 1
603.981986 134640.812500 65
603.996008 3547.009521 2
604.987207 14021.725586 7
605.989303 2545.435791 1
609.911687 11047.181641 5
609.940146 33959.183594 16
610.914637 1139.522461 1
610.943166 3193.170654 2
611.142925 4291.852051 2
611.897184 1623.645264 1
611.920062 2810.636963 1
612.014448 1357.931396 1
612.853439 1415.167236 1
613.846416 1749.993164 1
613.875151 3656.477539 2
619.907761 4048.004150 2
619.977751 2027.503662 1
620.018584 16828.679688 8
621.023186 2576.145508 1
621.892496 1333.778320 1
621.945240 7984.642090 4
622.869349 2288.605225 1
622.945717 6385.216797 3
623.939776 88068.960938 43
623.966277 1496.080322 1
624.945071 11057.385742 5
625.305327 5596.213867 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 18367.287109 9
742.442771 1152.440430 1
743.069983 3896.958740 2
743.885781 1151.647461 1
744.311447 1117.683594 1
745.425275 1181.997070 1
746.954125 1047.391602 1
747.451918 1100.806885 1
749.420940 1138.070313 1
749.928961 1265.197510 1
750.919339 1072.461670 1
763.038142 2192.455811 1
766.105670 5026.281250 2
773.083727 2514.103516 1
773.855908 1048.565674 1
774.087788 1233.611816 1
781.047578 2729.875000 1
781.910205 1228.567139 1
801.002674 1032.708496 1
802.014428 1289.549561 1
803.996316 1034.064941 1
805.925039 2428.984375 1
808.116724 6231.609863 3
814.842359 1166.397461 1
816.999948 2522.210449 1
852.033653 1196.730957 1
853.049499 11257.696289 5
854.053016 2185.507813 1
861.012912 14149.934570 7
862.016173 2458.619141 1
875.033871 2095.603760 1
877.012915 2960.262207 1
880.971437 3025.022949 1
890.975746 1131.226318 1
896.964924 3853.980713 2
897.970683 1190.937012 1
905.980119 1538.136719 1
914.980255 1845.985352 1
915.974575 1040.183350 1
916.283667 8747.081055 4
917.290609 3323.530762 2
919.251556 1155.628174 1
924.986219 1308.444336 1
937.246236 1077.825439 1
940.981609 33285.542969 16
941.985849 5924.463867 3
942.986228 2544.482422 1
959.941520 1514.001953 1
960.936877 12000.263672 6
961.939419 2973.577881 1
962.960468 2125.759521 1
969.936643 2235.651611 1
977.953115 1182.171875 1
978.947690 3158.214600 2
982.923733 1163.678223 1
1004.951265 1150.613037 1
1005.969235 6591.964355 3
1006.976678 2392.293213 1
1042.538760 1118.047852 1
1099.517432 1283.459717 1
1101.925352 1122.190918 1
1105.965432 11549.225586 6
1106.966746 2346.291504 1
1149.684795 1141.058350 1
1153.805474 1260.805420 1
1165.985321 6231.580566 3
1166.986407 1756.187500 1
1168.803694 1301.975830 1
1205.956640 5081.779785 2
1210.017927 1405.862793 1
1215.419601 1086.300049 1
1233.978145 1317.989258 1
1255.944988 2984.109863 1
1265.978062 14767.227539 7
1266.982865 4268.876953 2
1267.988864 1242.769531 1
1282.971940 2636.868164 1
1355.948671 3221.460205 2
1359.767792 1379.959229 1
1365.974981 12994.053711 6
1366.977040 4276.379395 2
1382.966749 1829.592041 1
1420.956586 1605.645020 1
1455.925551 1541.227783 1
1465.969084 6544.808594 3
1466.977026 1649.596436 1
1482.955151 1101.831787 1
//
