ACCESSION: MSBNK-NAIST-KNA00225
RECORD_TITLE: Cytidine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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
CH$LINK: COMPTOX DTXSID60891552

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//