MassBank Record: KNA00213



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

ACCESSION: KNA00213
RECORD_TITLE: CDP; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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$NAME: CDP CH$NAME: Cytidine 5'-diphosphate CH$NAME: Cytidine diphosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H15N3O11P2 CH$EXACT_MASS: 403.01818 CH$SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1 CH$IUPAC: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 CH$LINK: CAS 63-38-7 CH$LINK: CHEBI 17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E CH$LINK: PUBCHEM 3412 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-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 POSITIVE 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 6.916023 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 404.024384
PK$SPLASH: splash10-0ukc-0912400000-62a3548ad3ea983f9b5f PK$NUM_PEAK: 631 PK$PEAK: m/z int. rel.int. 100.110334 1785.081787 1 100.111848 251049.468750 101 100.113740 2766.362549 1 101.095891 15859.768555 6 101.115093 3051.742920 1 102.012921 12293.211914 5 102.033553 115538.421875 47 102.054582 4310.940918 2 102.091007 10391.766602 4 102.535519 5347.545898 2 103.074792 2441.638672 1 103.086455 2291.077637 1 107.069996 23745.787109 10 109.022163 3035.682617 1 109.978779 2600.569092 1 110.018002 1707.044678 1 110.019746 170993.515625 69 110.021926 1731.770508 1 110.518193 2185.777588 1 110.521485 6153.911133 2 111.020036 47056.070313 19 111.116655 1558.977051 1 112.017680 8669.159180 4 112.046573 6201.305664 3 112.050382 7210.292969 3 112.999558 3904.927734 2 113.059480 8700.997070 4 113.131950 1261.793701 1 113.963374 32906.390625 13 114.091248 1390.737549 1 114.127396 3949.141113 2 115.016887 3244.701172 1 115.111540 3028.780762 1 115.963743 1250.474609 1 116.021790 1263.490967 1 117.981656 2067.155273 1 117.982624 1308.884033 1 119.063287 1934.313232 1 119.063777 1838.289063 1 120.023390 4185.155762 2 122.963604 5407.791992 2 122.964634 1345.997559 1 123.050960 1451.338379 1 123.053022 2619.325439 1 123.055343 273400.781250 110 123.057664 2775.545410 1 123.116473 1407.207031 1 124.058233 3794.586914 2 127.111528 2472.014160 1 128.106983 54776.121094 22 128.142869 1818.874268 1 129.127203 32321.074219 13 130.007768 60707.929688 25 130.010008 1551.138672 1 130.031851 3985.166992 2 130.049778 1298.404785 1 130.122362 1977.020996 1 130.158817 10828.685547 4 130.491545 7410.282715 3 130.509004 2363.840332 1 132.101607 1607.447510 1 133.067897 1451.566650 1 133.079206 66240.093750 27 134.038966 2631.888672 1 134.081771 1413.668213 1 134.986037 1436.460449 1 135.065165 2986.104492 1 135.074653 1617.239258 1 135.101048 1587.324951 1 136.021355 6361.796387 3 136.061516 9392.835938 4 137.132305 110308.562500 45 137.996900 1721.073242 1 138.135712 1728.403076 1 138.494895 3681.322510 1 139.147692 1309.894043 1 139.982008 1699.124268 1 140.010480 22561.777344 9 141.127367 1258.686035 1 141.958490 74705.023438 30 142.122524 5270.138184 2 143.039341 106709.890625 43 143.106899 1447.217529 1 143.142799 7038.833008 3 144.023805 1992.479980 1 144.138466 1386.052734 1 147.094541 2885.820313 1 148.018461 2788.148438 1 149.002633 2282.379150 1 149.018781 4330.062500 2 149.020499 2032.662598 1 149.023248 312698.218750 126 149.026341 2451.917969 1 149.028746 1739.472168 1 149.044898 1462.486572 1 149.952594 2128.791260 1 150.026498 13100.424805 5 151.004858 2456.824951 1 151.035005 2464.027344 1 151.096379 45400.625000 18 152.002731 1447.220215 1 153.075613 8928.370117 4 153.127139 2709.864502 1 153.997692 13951.392578 6 153.999136 1951.284424 1 154.990068 31225.457031 13 155.106762 1451.115723 1 155.142891 98603.539063 40 156.146006 2892.376709 1 157.122047 1713.220703 1 157.158510 1396.391602 1 158.002927 179531.609375 72 158.005178 1364.444580 1 158.093375 2293.499756 1 158.096379 100236.890625 40 158.961247 24929.525391 10 159.006305 2967.187744 1 159.099890 3108.740479 1 159.104059 1618.066162 1 159.112399 25492.851563 10 159.968813 2417.512695 1 161.110293 6303.423828 3 162.033933 1519.331543 1 162.998158 1472.162109 1 163.112208 2241.230469 1 163.126375 2218.247559 1 163.129523 2392.045898 1 163.132671 373321.718750 151 163.136607 3326.207275 1 163.138969 1674.688965 1 164.040046 2441.219238 1 164.136124 15549.680664 6 166.112354 1586.586670 1 167.012934 8555.952148 3 167.033727 55085.152344 22 168.013372 45725.667969 18 168.036822 1239.891846 1 168.123257 2618.631348 1 169.013696 1385.899658 1 169.977345 1493.257324 1 170.010418 1651.721680 1 170.096285 110626.117188 45 170.501365 1437.555176 1 170.931107 1376.379883 1 171.034572 5049.442383 2 171.100077 3416.972412 1 171.109801 4424.471680 2 171.122485 1396.090820 1 171.129250 2098.470215 1 171.130941 1681.393555 1 171.134324 2384.503418 1 171.136016 1275.435791 1 171.138976 90545.757813 37 171.141090 5354.603516 2 171.142359 6584.067383 3 171.143628 4369.221680 2 171.145742 12421.501953 5 171.149125 1609433.625000 650 171.152932 14346.589844 6 171.154201 5050.076172 2 171.155892 8151.320313 3 171.158007 1752.708496 1 171.159699 3155.233154 1 171.161391 1877.650879 1 171.163506 1942.057861 1 171.164774 2281.021973 1 171.168581 2210.455322 1 171.188464 4618.844727 2 171.265911 2394.723145 1 171.367561 1526.847656 1 171.800584 1300.263184 1 171.992572 4380.721680 2 172.111928 2017.265381 1 172.132828 1626.502930 1 172.140933 4578.983398 2 172.146053 3361.347412 1 172.152452 141378.593750 57 172.169092 12777.148438 5 172.956066 36388.304688 15 172.976690 52320.640625 21 173.029987 2697.625000 1 173.078147 9971.046875 4 173.116862 2008.432861 1 173.155589 2953.758301 1 174.120640 2063.385010 1 174.121942 1665.511230 1 174.124112 3796.676270 2 174.127584 515628.406250 208 174.131490 4022.950684 2 174.134528 2679.973145 1 174.952951 9080.382813 4 175.035155 4009.934570 2 175.089843 78424.406250 32 175.095970 1792.303711 1 175.130548 47165.328125 19 176.012896 4367.203125 2 176.143085 3978.522949 2 177.085173 2013.585693 1 177.086953 1287.280518 1 178.035287 17671.269531 7 179.037858 1238.695313 1 179.063653 163891.781250 66 179.090811 1349.942383 1 179.990068 2961.580322 1 180.066718 6329.971191 3 180.137938 2222.658691 1 180.158947 12139.897461 5 180.988981 3294.693359 1 181.058907 2643.858887 1 181.979075 1265.034180 1 181.987885 1564.130859 1 181.992059 1318.018311 1 182.028700 10361.865234 4 182.190238 3174.906982 1 182.981056 1931.909668 1 182.985263 178677.375000 72 182.989471 1338.787842 1 183.100801 1246.527344 1 183.981436 1510.160156 1 183.988035 4185.426758 2 184.464591 1509.573242 1 184.985290 4323.609375 2 185.114619 6525.734375 3 185.117474 1959.940918 1 185.153159 2514.196533 1 186.148401 1743.085205 1 186.184865 57394.531250 23 186.955984 4132.979004 2 186.980611 1625.881348 1 187.113973 1506.122070 1 187.118325 3074.945801 1 187.119775 1782.473145 1 187.122192 6090.179688 2 187.126544 686867.250000 277 187.130895 6682.341797 3 187.133797 3023.427002 1 187.171034 1339.353027 1 187.187964 4499.910156 2 188.125576 1563.012451 1 188.129475 41364.496094 17 188.142635 1653.622559 1 189.121821 12000.205078 5 189.147860 3221.455566 1 190.028489 5045.416504 2 190.049272 1592.618652 1 190.158191 1489.433838 1 190.987551 1309.872803 1 192.976184 1835.052246 1 193.929107 1524.060059 1 194.117473 17890.019531 7 194.174701 5280.546387 2 195.087622 8682.679688 4 195.122625 50450.265625 20 195.993002 3639.379150 1 196.008033 6858.012207 3 196.116927 1384.034180 1 196.154284 6853.923828 3 198.127415 2049.156738 1 199.029134 7312.103516 3 199.036559 77474.640625 31 199.168692 1675.829346 1 199.176125 2289.131104 1 199.180373 271486.812500 110 199.185152 2468.377441 1 199.973874 2120.209229 1 199.987228 6675.594238 3 200.142769 2065.511230 1 200.183421 9158.837891 4 200.200542 3119.046387 1 202.028386 1998.340820 1 204.137860 2968.940186 1 205.085407 1951.245850 1 207.027968 2033.469727 1 207.094377 3648.851318 1 207.984401 2425.958008 1 208.190213 22770.005859 9 209.193006 1553.095215 1 210.127097 4057.665039 2 212.142486 1406.886963 1 212.148906 1948.205322 1 212.318852 1831.159912 1 213.159308 2264.131836 1 213.982296 1977.168457 1 214.002990 5736.360352 2 214.158593 1844.467529 1 214.179314 1510.855713 1 214.216026 3696.669189 1 215.157172 8244.772461 3 215.163730 1596.465332 1 216.172957 1598.853760 1 216.206580 2681.465332 1 217.104082 13443.446289 5 218.066171 2105.947510 1 219.172502 1435.081543 1 219.185986 1350.436035 1 219.195180 1383.018066 1 220.111991 91940.796875 37 221.073055 1437.625732 1 221.114659 6817.516602 3 223.058203 1276.739014 1 223.063237 148374.062500 60 223.131844 3343.211182 1 224.062720 8344.680664 3 224.067788 1303.315186 1 225.042151 2552.766113 1 225.060644 2687.649658 1 225.195906 3506.055908 1 226.158371 15266.435547 6 226.198849 1436.952881 1 226.216200 2239.099121 1 226.820867 1275.432617 1 227.161290 1418.119385 1 228.231451 29622.464844 12 228.234708 1515.193848 1 229.142688 1267.064209 1 229.235096 2068.641113 1 229.469312 2316.423096 1 229.475878 6207.991211 3 231.061864 2327.337402 1 232.169093 5184.871094 2 233.174638 111212.281250 45 234.013534 3041.117432 1 234.177930 6469.581543 3 234.956252 3440.684814 1 235.007960 10395.483398 4 235.168638 2000.796631 1 238.481085 2096.972656 1 239.148196 1633.305420 1 240.180488 6761.747559 3 242.002617 37154.605469 15 242.006172 1733.330566 1 242.504716 1301.153809 1 243.122189 1693.521729 1 244.013227 1793.843262 1 244.093884 1344.570068 1 244.190437 1371.828857 1 244.237292 6049.614746 2 245.210609 2411.740723 1 248.991127 5430.072266 2 249.483879 3995.530762 2 249.486857 1684.135986 1 249.489834 5097.062988 2 249.982575 1517.409424 1 249.989294 201636.703125 81 250.199964 4552.304199 2 250.490256 11468.581055 5 250.988219 4331.751953 2 250.991224 1617.451904 1 251.987099 2514.620361 1 255.155987 5655.645508 2 255.520515 1288.326172 1 256.145027 3028.301758 1 256.159740 1291.388672 1 256.262765 3294.983398 1 259.225713 6312.850098 3 261.169584 2498.979004 1 261.489564 1680.564697 1 262.237939 1361.556885 1 263.086228 1245.289063 1 264.131509 7369.566406 3 264.216666 1555.985107 1 264.231268 1246.170166 1 264.633311 3021.942871 1 267.170502 1474.919678 1 268.080989 1799.087891 1 268.174699 2092.742676 1 270.478054 2474.452637 1 273.241534 1357.208496 1 274.157534 4053.543945 2 277.200773 38137.035156 15 277.204260 2808.306396 1 278.202495 2841.116211 1 278.231421 7408.231934 3 278.462112 1903.601807 1 279.158552 71456.710938 29 279.162957 2158.911133 1 279.234333 1376.060791 1 280.161171 7512.341797 3 282.221186 68410.421875 28 282.224768 3238.276855 1 283.224159 8198.015625 3 284.293141 1271.246582 1 284.970691 1526.155273 1 287.147484 1411.145264 1 287.497974 1270.846680 1 289.235929 2533.582520 1 294.226753 12454.586914 5 297.461920 2115.546631 1 299.181639 12193.483398 5 299.185549 2290.047119 1 300.185074 2247.173096 1 300.883781 1598.845215 1 304.174553 1790.280518 1 305.195176 4632.364746 2 307.509424 1830.643066 1 309.129182 1776.219482 1 320.241575 1703.229736 1 320.293539 7186.393066 3 321.226716 10411.372070 4 321.232153 1468.188721 1 322.220780 5150.724609 2 322.257928 22057.826172 9 323.261178 1785.780273 1 324.215082 2399.253662 1 327.176029 1485.142822 1 332.553244 1559.684326 1 332.562408 365691.343750 148 332.569281 2166.233398 1 332.572718 2208.227295 1 333.062421 66212.398438 27 333.068161 2336.768066 1 333.563562 4379.506836 2 338.252048 6475.166504 3 341.289883 1870.045898 1 343.206958 9402.546875 4 343.282631 1240.662842 1 344.211964 1643.473877 1 346.007818 4527.593262 2 349.219993 2165.222412 1 350.252784 2927.342041 1 351.537778 1496.128662 1 359.520650 8549.516602 3 360.020760 2317.207031 1 366.226136 1601.297119 1 366.247317 1885.138916 1 366.283065 4583.020508 2 367.290130 1491.853516 1 367.540215 2009.361328 1 371.203456 2003.687744 1 372.536291 1852.828613 1 372.544440 213263.484375 86 372.551231 3145.448975 1 372.556664 1489.409912 1 373.046120 19662.283203 8 373.544724 4721.425781 2 383.534619 1894.461914 1 384.522547 1450.962891 1 389.268828 1249.566895 1 391.148429 1681.339600 1 391.246348 2071.190430 1 391.255118 2407.579102 1 391.259504 4115.115723 2 391.263889 2769.556885 1 391.269737 7364.558105 3 391.284356 1222993.000000 494 391.297514 7546.691895 3 391.301900 2830.920410 1 391.306286 3271.660400 1 391.320907 1828.898193 1 391.323832 1566.126709 1 391.326756 1298.091797 1 391.418890 1777.597412 1 391.515447 1273.387451 1 392.261306 1314.641602 1 392.274513 2430.538574 1 392.287721 302441.062500 122 392.296527 1500.991699 1 392.300930 2375.104004 1 393.289058 19459.552734 8 394.277967 1351.074219 1 399.343716 1296.331055 1 399.502035 5712.129395 2 401.678244 1480.512207 1 403.339303 1629.255127 1 403.601066 2075.485107 1 403.760392 1719.331055 1 403.883014 4126.938965 2 403.958148 1916.634521 1 403.970417 2753.793457 1 403.979619 1436.193604 1 403.985754 4266.096680 2 403.994956 4362.579590 2 403.999557 6575.845703 3 404.004159 5548.730469 2 404.011828 14239.571289 6 404.014896 7854.604492 3 404.024099 2474124.750000 999 404.039439 13840.446289 6 404.042507 6732.355469 3 404.048643 8767.452148 4 404.056314 2861.075928 1 404.060916 3048.532227 1 404.070121 1766.659424 1 404.076258 2335.001953 1 404.088532 1701.070068 1 404.094669 2967.254639 1 404.166793 4922.611816 2 404.288065 1627.723145 1 404.447797 1715.061768 1 404.816773 1766.839844 1 405.027623 195973.468750 79 405.035321 2250.343262 1 405.260210 1514.898926 1 406.027163 23647.251953 10 406.034889 2611.497803 1 406.390564 2554.196045 1 407.031958 1246.750977 1 407.524101 1521.587646 1 409.630003 2488.503906 1 413.263556 20465.056641 8 413.269904 3471.289307 1 414.268274 3690.630371 1 415.129641 1646.941406 1 416.001711 10668.062500 4 419.313189 4231.836914 2 420.317274 1631.402100 1 422.324819 18125.667969 7 422.996101 4189.278320 2 423.328230 4705.392578 2 424.107470 1367.027588 1 425.115590 1262.285400 1 426.006044 31131.138672 13 426.356690 32092.041016 13 427.007611 1669.896240 1 427.352820 1631.471436 1 427.359495 4191.536621 2 427.376183 12786.081055 5 428.034459 6182.750488 2 428.352445 1810.018799 1 428.380914 4536.932617 2 429.237976 1900.104492 1 430.478628 14402.262695 6 430.981803 11897.726563 5 431.484169 2120.656982 1 431.489247 1701.898438 1 431.984021 1603.485840 1 431.992500 1279.898193 1 434.323630 1782.848389 1 435.164302 3346.503906 1 436.341219 257781.015625 104 436.349827 1732.628174 1 436.354992 1630.699463 1 436.368766 1336.227783 1 437.163587 1508.471924 1 437.343196 38007.250000 15 438.345162 1444.768066 1 438.350362 1633.025391 1 441.969661 2855.106689 1 442.457962 1781.707031 1 444.405126 1819.893555 1 445.991339 19274.599609 8 446.966065 1636.696533 1 447.986972 2220.100586 1 449.081476 2216.161377 1 449.358428 1240.422119 1 450.317144 1375.340576 1 451.260825 1775.011719 1 457.943038 8413.762695 3 459.345627 1844.740234 1 464.370027 17443.189453 7 465.373418 5195.020508 2 465.381003 2250.226318 1 465.948516 8037.628906 3 472.432858 1516.869629 1 472.949207 1475.003662 1 473.986396 13361.915039 5 473.994193 1946.127197 1 474.944878 23560.792969 10 474.989847 1378.027832 1 475.379199 8555.187500 3 475.951376 1750.961426 1 476.383151 1828.925293 1 478.349236 25336.208984 10 479.352704 9001.470703 4 479.360633 2241.795166 1 480.637856 1658.611084 1 488.960432 6437.857422 3 490.386985 7858.619141 3 491.387439 2001.437744 1 492.909372 1799.773682 1 498.967297 7190.513184 3 498.975718 2510.020752 1 499.973019 1647.734863 1 500.943665 1442.910156 1 501.999984 4893.464844 2 502.940322 17291.623047 7 523.970341 1998.197998 1 525.955984 1280.448975 1 527.700977 1374.289307 1 534.066121 4336.460449 2 534.075446 2114.194824 1 534.570029 1378.174561 1 542.064814 1775.709717 1 549.966732 2851.384033 1 560.075093 1341.733887 1 561.025169 1594.739258 1 561.037719 1374.380371 1 561.530016 1617.919922 1 574.051126 2948.779785 1 577.962665 3576.042969 1 586.029887 1273.521729 1 600.513827 1591.641113 1 601.011684 2633.268555 1 602.051110 3713.452881 1 617.510557 1259.214600 1 625.615249 1782.812256 1 631.988706 2081.447510 1 664.112670 43446.871094 18 665.115930 7085.698730 3 666.121465 1637.049561 1 685.888708 1288.045654 1 689.458397 1373.151123 1 735.580569 2859.234131 1 744.079379 19647.492188 8 745.081004 3298.948242 1 747.557253 1629.376465 1 762.538105 1509.233887 1 775.561229 3015.076416 1 788.038451 1292.590576 1 794.301474 4999.532715 2 795.304553 1613.775879 1 798.585172 2681.964600 1 799.587837 1324.205078 1 803.539991 3900.811035 2 804.543384 2711.718262 1 807.040616 48838.199219 20 808.041898 8732.238281 4 829.024131 2537.424561 1 830.997935 1866.820801 1 860.960341 3443.316162 1 861.968051 1447.264648 1 862.967954 1543.604980 1 1067.133961 2366.710449 1 1121.997036 1468.914063 1 1147.092842 1713.572021 1 1210.061681 3552.396240 1 1211.072059 1398.929688 1 1221.987792 6024.944824 2 1321.983330 2932.996094 1 1421.987910 1892.859863 1 1425.834358 1254.732178 1 //