ACCESSION: MSBNK-Keio_Univ-KO004271
RECORD_TITLE: Zalcitabine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID Z001

CH$NAME: Zalcitabine
CH$NAME: 2',3'-Dideoxycytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃N₃O₃
CH$EXACT_MASS: 211.09569
CH$SMILES: OCC(C2)OC(C2)N(C=1)C(=O)N=C(N)C1
CH$IUPAC: InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
CH$LINK: CAS 7481-89-2
CH$LINK: KEGG C07207
CH$LINK: NIKKAJI J277.119E
CH$LINK: PUBCHEM SID:9416
CH$LINK: INCHIKEY WREGKURFCTUGRC-POYBYMJQSA-N
CH$LINK: COMPTOX DTXSID0023747

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0910000000-95a2a7845a54a61d7c15
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.200 64356.5 1
  56.900 14851.5 1
  68.000 465347.0 1
  69.200 14851.5 1
  72.600 29703.0 1
  81.000 54455.5 1
  82.800 94059.5 1
  85.900 69307.0 1
  91.000 34653.5 1
  94.900 400990.5 1
  100.000 143564.5 1
  100.900 2292081.5 5
  104.700 19802.0 1
  105.800 19802.0 1
  107.000 54455.5 1
  107.800 34653.5 1
  108.900 24752.5 1
  112.100 503876741.5 999
  113.000 242574.5 1
  121.000 316832.0 1
  122.400 168317.0 1
  125.000 19802.0 1
  129.000 24752.5 1
  132.900 39604.0 1
  134.800 89109.0 1
  137.000 29703.0 1
  138.200 39604.0 1
  138.800 34653.5 1
  148.200 366337.0 1
  149.500 24752.5 1
  151.100 24752.5 1
  152.000 178218.0 1
  152.900 44554.5 1
  163.300 698020.5 1
  176.200 74257.5 1
  177.400 3534657.0 7
  178.800 19802.0 1
  180.200 168317.0 1
  194.100 69307.0 1
  195.400 4232677.5 8
  212.300 77906018.5 154
//