MassBank Record: KNA00620



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

ACCESSION: KNA00620
RECORD_TITLE: Cytidine; 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
COMMENT: [Spectral] Cytidine (exact mass = 243.08552) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: Cytidine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H13N3O5 CH$EXACT_MASS: 243.08552 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2 CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 CH$LINK: CAS 65-46-3 CH$LINK: CHEBI 17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B CH$LINK: PUBCHEM 3758 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-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 5.446722 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 242.077789
PK$SPLASH: splash10-000f-0090010000-385026ce51c145e56b09 PK$NUM_PEAK: 290 PK$PEAK: m/z int. rel.int. 107.036534 2059.497070 1 108.033041 5992.053223 1 109.037506 3590.486084 1 109.039012 9372.237305 2 109.039873 6052.802734 2 109.040948 304040.656250 76 109.042239 4292.522461 1 109.042884 9930.597656 2 109.044821 3578.042236 1 110.034235 2327.523926 1 110.036198 87871.312500 22 110.037943 3684.422363 1 110.044267 7717.095703 2 111.039388 2498.518311 1 112.983832 2596.805908 1 112.985875 84699.273438 21 112.987917 2859.704102 1 134.044679 3609.739014 1 134.047318 98168.046875 24 134.049957 2716.760010 1 135.050437 3807.307861 1 139.007197 3165.822266 1 146.938473 4065.177002 1 152.043474 2116.752441 1 152.046662 70882.945313 18 153.049776 3988.351807 1 158.925538 8154.749023 2 162.893321 2779.402832 1 173.118237 2406.328369 1 174.956110 10574.253906 3 190.928006 6297.272949 2 199.072306 5111.632324 1 211.001231 4701.648438 1 241.769076 2134.977051 1 241.881332 7365.341797 2 241.997223 2431.083496 1 242.007181 2072.410400 1 242.012160 10344.543945 3 242.017139 2985.656250 1 242.028521 2288.622314 1 242.031366 5499.517578 1 242.035635 4972.374023 1 242.038481 2310.904541 1 242.041326 2118.245117 1 242.044883 6252.351074 2 242.047018 4274.017578 1 242.049864 4488.563477 1 242.054133 12746.105469 3 242.059825 15039.034180 4 242.061959 7295.652344 2 242.064805 31108.515625 8 242.071209 89050.968750 22 242.074056 44264.835938 11 242.077614 4010213.000000 999 242.084018 94873.203125 24 242.090423 39076.937500 10 242.094693 12934.784180 3 242.096828 14987.813477 4 242.101098 10219.834961 3 242.110350 6930.492676 2 242.112486 3251.023438 1 242.116044 2412.590820 1 242.118891 4027.359131 1 242.121027 4341.644531 1 242.123162 4392.016602 1 242.125298 3569.124023 1 242.143806 9876.178711 2 242.149501 2184.448242 1 242.159468 2202.471436 1 242.274846 7196.615723 2 242.386742 2040.357910 1 243.074785 31804.400391 8 243.081229 341980.250000 85 243.087673 7612.593262 2 243.093402 3417.043945 1 244.077409 2599.523193 1 244.081732 27297.343750 7 245.084800 2227.513916 1 248.059033 3341.083252 1 266.103169 2138.061523 1 272.956942 12173.447266 3 278.047067 3468.155273 1 278.050571 2116.922119 1 278.054951 201857.062500 50 278.062835 3796.995361 1 279.058034 12635.088867 3 280.051501 48679.785156 12 281.054735 2600.203613 1 287.035420 2097.550049 1 287.828116 5504.187988 1 287.998868 7359.880859 2 288.023801 4282.275879 1 288.029342 3524.560303 1 288.040425 4333.800293 1 288.043196 2300.248535 1 288.053356 8910.666016 2 288.059822 11445.970703 3 288.063517 4773.096191 1 288.068135 22666.130859 6 288.075525 62573.480469 16 288.083839 3079444.250000 767 288.092154 67249.984375 17 288.095849 9544.501953 2 288.099544 27056.693359 7 288.105088 8891.553711 2 288.108783 9856.987305 2 288.114327 6814.889648 2 288.119871 2179.600586 1 288.125415 4344.581055 1 288.136503 2680.661377 1 288.140199 3069.556885 1 288.142972 2620.058594 1 288.145744 2317.460205 1 288.168848 7211.548340 2 288.338978 4465.057129 1 289.072074 2698.984131 1 289.077645 3404.156738 1 289.081359 15816.803711 4 289.086931 325423.250000 81 289.095289 7144.976074 2 289.102719 2604.343750 1 290.086870 27464.029297 7 290.090604 5298.318848 1 290.967251 2326.541748 1 298.012972 3486.699463 1 305.072962 35714.007813 9 306.077118 3013.474854 1 318.093665 5510.445313 1 322.044492 2041.982666 1 328.045066 8738.895508 2 330.051221 2785.894531 1 330.094274 5171.316895 1 332.110138 64760.281250 16 333.112941 7202.402344 2 340.045765 20276.130859 5 340.055243 6416.001465 2 342.003002 23893.277344 6 343.006566 2053.232422 1 346.041471 2189.688232 1 346.054849 33946.324219 8 347.059211 2100.584229 1 348.104761 2081.949707 1 350.010818 8456.454102 2 356.071282 70442.289063 18 357.073701 5680.388184 1 358.047077 5029.918945 1 372.044627 2978.171387 1 381.969433 3216.743652 1 382.092169 3601.550537 1 383.005365 3226.416748 1 383.091765 3266.937500 1 383.101681 6960.551270 2 383.114432 410579.343750 102 383.122933 3581.715820 1 383.127183 7128.426758 2 383.138518 3020.094238 1 384.116623 53331.578125 13 384.968583 3593.580322 1 385.109900 12461.428711 3 385.968034 2817.684082 1 386.012449 4597.497559 1 387.000148 4702.474609 1 387.968542 4501.588379 1 388.007527 5665.542969 1 398.077689 3584.241455 1 402.011062 11834.613281 3 403.555105 3361.471924 1 405.095737 3719.635254 1 408.011998 22106.908203 6 426.021747 23364.966797 6 451.101533 5664.977539 1 452.089683 3145.446045 1 483.039476 3050.892578 1 485.164530 32483.546875 8 486.167505 5646.372559 1 493.147921 3686.628418 1 498.042138 2110.066895 1 507.554453 2650.026611 1 509.122172 32925.917969 8 510.126367 5583.861816 1 519.312781 2132.744385 1 521.139813 49745.941406 12 521.614395 6942.875000 2 522.143722 7644.933105 2 523.136970 14158.600586 4 527.131579 2171.838623 1 529.946101 12160.739258 3 531.109674 2146.689941 1 531.132799 4465.622559 1 531.148988 10868.448242 3 531.169803 779096.937500 194 531.183681 6520.495117 2 531.190620 12292.470703 3 531.209124 5293.375000 1 532.172693 155449.046875 39 533.173774 18389.677734 5 534.079729 2199.634521 1 535.308425 4745.928223 1 536.079100 2722.020020 1 538.075571 49638.375000 12 539.076808 7710.751953 2 540.033420 2335.858154 1 540.054760 184472.750000 46 540.076101 2917.804443 1 541.056774 24703.609375 6 542.059195 4030.321533 1 547.091574 3508.185791 1 547.958116 7917.775391 2 548.159312 8203.712891 2 553.151702 3175.979736 1 555.128233 6230.519531 2 557.080597 7586.627930 2 558.063134 132795.937500 33 558.080570 2190.864014 1 558.900960 2650.446289 1 559.068252 15168.422852 4 560.068576 2628.364990 1 563.302871 15696.581055 4 564.306988 2052.287354 1 573.090105 2477.737549 1 573.632218 7930.509766 2 574.136111 3907.710205 1 575.085960 26488.599609 7 575.195409 6292.137207 2 575.951981 2086.876221 1 576.090412 4722.653809 1 582.021519 2873.650146 1 583.131988 4760.550781 1 585.089656 5980.791504 1 599.156710 14067.706055 4 620.021501 5542.964355 1 626.198449 45015.839844 11 627.203275 8335.847656 2 643.155644 2504.713379 1 662.103123 159543.468750 40 663.105295 32385.826172 8 664.106511 3627.683105 1 684.082259 2103.356689 1 695.174493 4413.269043 1 728.248157 8695.740234 2 742.068353 5752.613770 1 752.207818 8582.044922 2 764.226216 9661.439453 2 764.701423 2325.891357 1 765.233062 2617.135254 1 766.221863 3544.805664 1 770.172067 3810.398193 1 771.170459 3122.410400 1 772.166741 41479.804688 10 773.030935 4478.921875 1 773.169016 12857.000000 3 774.156966 3072.994141 1 774.177314 2925.978271 1 774.254644 151889.093750 38 774.291278 2043.826416 1 775.256910 32964.136719 8 776.261124 7147.587891 2 781.158938 3796.712646 1 782.170511 3366.290527 1 791.241812 3374.259766 1 817.220592 2332.853516 1 842.242008 7502.946289 2 869.286856 13869.578125 3 870.290065 5813.552246 1 905.187226 28259.521484 7 906.191389 9636.903320 2 907.197224 2418.428467 1 938.765969 2194.921875 1 1005.975263 5483.378418 1 1015.249871 7466.122559 2 1016.252929 3319.081055 1 1085.328846 4160.990234 1 1105.972380 7559.519531 2 1112.372182 4365.721191 1 1148.279382 16367.633789 4 1149.279831 8296.573242 2 1150.274217 2633.646240 1 1165.992843 6157.547363 2 1205.956640 3450.246094 1 1237.424977 2497.622559 1 1260.422230 7524.144531 2 1261.437352 5392.079102 1 1265.986573 15553.316406 4 1266.974344 3001.730713 1 1328.414784 2450.043213 1 1333.966349 3107.781982 1 1365.974981 10262.689453 3 1366.977040 2317.645996 1 1433.978520 3123.557861 1 1465.969084 4936.725586 1 //