MassBank Record: KNA00225



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

ACCESSION: KNA00225
RECORD_TITLE: Cytidine; 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
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 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 5.455707 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 244.092697
PK$SPLASH: splash10-0006-0590100000-9ac53547a371c479141f PK$NUM_PEAK: 106 PK$PEAK: m/z int. rel.int. 112.029549 97978.140625 1 112.043885 78477.578125 1 112.045229 86555.937500 1 112.046797 176592.015625 1 112.047469 205202.000000 2 112.048589 420542.656250 3 112.050382 31193410.000000 251 112.052174 446765.625000 4 112.053742 223508.593750 2 112.055311 80128.343750 1 112.056655 65949.046875 1 112.071220 103022.000000 1 113.047219 157087.640625 1 113.053577 949535.625000 8 123.055085 144516.140625 1 134.026655 65755.828125 1 136.061516 748442.000000 6 149.023248 68868.398438 1 158.002552 114870.718750 1 170.065282 2753942.500000 22 170.566564 325005.531250 3 171.062882 104897.898438 1 171.149125 509473.937500 4 174.127584 229124.703125 2 184.554536 94149.914063 1 193.021258 93513.984375 1 193.053173 65251.769531 1 193.056213 89418.414063 1 193.060266 191996.484375 2 193.062293 71831.929688 1 193.064320 375149.437500 3 193.067867 37270012.000000 300 193.071920 465052.000000 4 193.073947 66024.523438 1 193.075974 210601.031250 2 193.079015 78286.593750 1 193.082055 64181.816406 1 193.114999 91925.164063 1 193.565912 72974.117188 1 193.568964 6635887.000000 53 193.573034 75611.273438 1 194.065377 1301270.250000 10 194.069973 188973.125000 2 194.566778 159530.671875 1 224.127985 94655.062500 1 242.989778 104609.984375 1 243.716869 91429.218750 1 243.893756 140811.437500 1 243.967875 111262.187500 1 244.026187 289329.968750 2 244.028347 78245.289063 1 244.054271 74146.976563 1 244.060032 109823.023438 1 244.062913 73669.234375 1 244.065793 132351.515625 1 244.067954 98974.742188 1 244.071555 243391.328125 2 244.075877 298822.406250 2 244.081639 609370.375000 5 244.084520 258985.703125 2 244.088121 1185465.000000 10 244.092443 123987368.000000 999 244.098206 1400873.875000 11 244.101087 212741.875000 2 244.103969 608910.562500 5 244.108291 263748.968750 2 244.110452 160299.734375 1 244.112613 218533.328125 2 244.116936 154992.296875 1 244.118377 83680.476563 1 244.120538 128721.406250 1 244.124140 74071.445313 1 244.125581 92813.718750 1 244.129904 68100.101563 1 244.159447 300381.031250 2 244.218549 115343.328125 1 244.292095 151640.546875 1 244.468886 117214.921875 1 245.083735 66542.226563 1 245.090258 339196.281250 3 245.095331 12566765.000000 101 245.101129 118479.968750 1 245.202632 102614.828125 1 246.095661 592922.875000 5 246.098578 113042.976563 1 332.560117 75226.710938 1 385.118565 114728.218750 1 385.128558 12843344.000000 103 385.138552 98781.632813 1 386.131254 1572060.125000 13 387.123484 246654.765625 2 387.129239 68097.242188 1 391.282894 326228.875000 3 487.145866 86461.179688 1 487.164145 155686.140625 1 487.178362 23516340.000000 189 487.192580 189914.343750 2 487.208829 76772.609375 1 488.181230 4591375.000000 37 489.181068 352241.343750 3 560.075093 64852.019531 1 628.212490 746917.312500 6 629.215966 129641.312500 1 634.366158 96893.109375 1 664.112670 155844.656250 1 803.161515 84528.101563 1 //