MassBank Record: KNA00800



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

ACCESSION: KNA00800
RECORD_TITLE: CDP; 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$NAME: CDP CH$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 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 6.966012 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 402.009583
PK$SPLASH: splash10-0udi-0101900000-cce6e69087332b6d3e1f PK$NUM_PEAK: 257 PK$PEAK: m/z int. rel.int. 110.035980 19962.041016 7 111.008667 2032.957642 1 114.951622 1826.987915 1 134.047025 2456.001465 1 138.970357 3664.673584 1 138.979953 3230.545898 1 150.979747 2055.892822 1 158.915318 1462.154297 1 158.918724 4351.316406 2 158.921752 7663.185059 3 158.925159 331569.875000 115 158.927430 5249.596680 2 158.928566 6627.962402 2 158.931216 2248.000732 1 160.841743 9650.433594 3 160.929262 2316.950195 1 162.838737 10069.261719 3 164.835565 2486.759033 1 167.011163 9321.060547 3 171.002464 2585.241699 1 171.006266 105082.171875 36 171.010069 1874.063110 1 172.009006 1759.718140 1 173.008982 5649.171875 2 174.917641 1602.697754 1 174.979722 9050.690430 3 176.935406 7649.259766 3 184.367265 2183.522949 1 184.875804 2857.803223 1 186.865012 3733.865479 1 186.873699 1502.996460 1 188.861978 1596.465088 1 191.015261 2098.803467 1 191.019252 100855.796875 35 191.023741 2285.396240 1 192.022763 7918.227051 3 192.990127 6775.271484 2 194.926860 1844.074341 1 197.021363 10453.396484 4 199.036757 5639.170898 2 211.000652 2785.639893 1 216.908485 1884.744507 1 229.047572 2156.434570 1 232.932852 5328.787598 2 238.862275 3692.182861 1 243.016799 1958.655884 1 245.042037 9090.763672 3 250.972017 3000.791748 1 254.945723 2119.866943 1 256.873140 6600.765137 2 260.901582 5161.830566 2 261.027426 2344.537354 1 266.831285 1604.603271 1 268.972806 30934.996094 11 272.864948 1743.497192 1 272.956090 45893.867188 16 272.960350 1912.747925 1 273.959953 2532.322998 1 279.037778 2043.916382 1 280.873222 2491.301514 1 286.022871 2320.697510 1 290.967251 11017.382813 4 292.810118 1614.753540 1 294.887604 1807.116089 1 304.033673 46689.683594 16 304.037680 1690.931519 1 305.036724 3781.531738 1 310.820744 1865.382202 1 312.889191 1778.994751 1 312.898602 3279.554932 1 312.948802 2830.324463 1 322.043400 57975.730469 20 322.048859 1834.446899 1 322.892371 1593.774170 1 323.046990 5406.432617 2 338.987934 2282.063721 1 340.994318 4570.908691 2 343.018568 24341.376953 8 343.994060 3517.140869 1 344.886577 1645.878662 1 346.054849 2170.557373 1 352.893756 2987.190918 1 359.003875 13619.693359 5 365.001195 6845.395996 2 369.034172 1875.586792 1 380.985463 1503.912109 1 383.974430 1857.567017 1 383.981538 1563.742798 1 383.990068 2856.048340 1 384.000019 271874.500000 94 384.012814 3450.934570 1 384.022767 1555.462524 1 385.002835 21785.433594 8 386.003852 4279.971680 1 386.015315 1825.564819 1 386.935430 4498.573242 2 401.588042 3366.214355 1 401.840557 1476.087036 1 401.855776 1650.056274 1 401.869474 8833.397461 3 401.919707 1942.486694 1 401.924274 1647.376587 1 401.928841 2292.938965 1 401.934930 1820.022095 1 401.939498 3439.270752 1 401.950155 3356.859863 1 401.956245 5783.400391 2 401.962335 2980.702637 1 401.969948 7992.485840 3 401.977562 3497.493164 1 401.983652 20807.353516 7 401.997357 39481.140625 14 402.009540 2888551.250000 999 402.017154 44039.843750 15 402.023246 39038.269531 14 402.033906 17702.898438 6 402.043044 4480.589355 2 402.047614 9206.798828 3 402.062845 4223.311035 1 402.071984 1468.020142 1 402.078077 3663.823242 1 402.087216 2120.968750 1 402.096356 2293.371826 1 402.117684 1865.219604 1 402.126825 2022.447144 1 402.149678 9156.018555 3 402.430176 2693.474121 1 402.985938 2012.091187 1 402.999694 4291.213379 1 403.013451 260512.750000 90 403.027208 3348.334229 1 404.013456 49880.996094 17 405.017187 4662.184570 2 408.010441 3758.002441 1 412.923338 1948.137085 1 417.055213 2164.464111 1 423.992266 69599.015625 24 424.995258 5801.826660 2 426.021747 11082.633789 4 427.023617 1460.220581 1 439.966046 1506.443848 1 443.979009 3797.927734 1 455.929594 10564.190430 4 459.967701 6922.429199 2 461.942184 6006.368652 2 461.966570 1609.931763 1 462.939842 4374.257324 2 463.936959 76598.171875 26 464.941090 2892.236572 1 465.933282 4140.420898 1 469.997504 2248.193359 1 472.931498 5390.014160 2 475.934244 1729.598755 1 481.976183 1989.123169 1 485.963019 2758.432861 1 488.900929 1471.377075 1 489.911421 1833.800903 1 490.898333 14052.057617 5 491.906780 24098.865234 8 492.895596 5458.234863 2 492.910068 2611.461182 1 493.901912 7792.630859 3 496.933142 1525.990234 1 499.914219 5511.011230 2 499.977578 13138.585938 5 500.927288 12625.420898 4 501.934942 4466.900391 2 503.957255 2762.307373 1 509.943565 4154.760742 1 521.958929 5038.507813 2 525.894454 2039.585327 1 526.873294 2967.352539 1 527.200182 1543.820923 1 529.888484 2110.008301 1 534.887482 4040.373535 1 535.896236 3994.707031 1 535.959525 1563.506714 1 537.974186 1578.864258 1 543.892633 3343.066162 1 549.865435 1463.005127 1 552.898624 1888.568481 1 553.897204 1922.775269 1 561.913682 2198.388672 1 562.167940 3359.970703 1 564.165187 3596.595703 1 574.024366 63069.566406 22 575.028642 5130.628906 2 596.004900 29296.892578 10 597.009556 2084.190674 1 597.980837 3576.753662 1 600.038810 1588.319092 1 611.971543 3568.354248 1 615.943583 1790.463257 1 616.021569 2015.698120 1 617.941218 22585.398438 8 617.987655 4276.791016 1 618.943682 2047.603149 1 620.018584 12138.344727 4 622.021438 1619.411865 1 626.936272 3544.514648 1 627.942875 5488.395020 2 638.027928 4013.684082 1 639.919908 2907.792480 1 648.058577 2451.292236 1 662.911773 1522.344116 1 685.901133 1636.620239 1 742.068353 13201.919922 5 743.069983 1852.220825 1 746.037021 3621.461670 1 766.105670 5387.351074 2 768.020214 2345.748535 1 799.958634 1836.561401 1 805.026695 80498.703125 28 806.033115 9385.351563 3 807.032760 3180.316162 1 808.116724 8985.730469 3 809.120249 1546.175049 1 819.019963 1456.163330 1 827.009127 12253.262695 4 828.012046 2033.780884 1 828.985224 1485.509155 1 848.945570 5071.672363 2 848.992305 1464.260986 1 857.937646 4809.437500 2 858.945048 6997.458496 2 866.957592 3060.502197 1 880.926977 2772.233398 1 902.994187 2032.429321 1 905.980119 2114.683838 1 977.040829 6278.130371 2 1005.969235 14142.670898 5 1006.976678 1981.568726 1 1105.965432 18901.046875 7 1106.966746 5129.239746 2 1155.955800 2728.972900 1 1165.985321 7074.264160 2 1166.993939 1535.689209 1 1182.973150 1671.346802 1 1205.956640 9834.172852 3 1206.962121 1875.522339 1 1255.953397 9927.657227 3 1256.954705 3945.853516 1 1257.948782 3702.216797 1 1265.978062 17468.771484 6 1266.982865 5478.176758 2 1282.971940 5600.091797 2 1305.962819 1626.778809 1 1355.939238 7444.339844 3 1356.939715 1870.124878 1 1365.974981 14434.509766 5 1366.977040 3786.639648 1 1382.966749 5013.276855 2 1455.936047 2005.533325 1 1456.944164 1911.064331 1 1465.969084 8667.369141 3 1466.966411 3166.384277 1 1482.955151 2857.395996 1 //