ACCESSION: MSBNK-Keio_Univ-KO004275
RECORD_TITLE: Zalcitabine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01ot-9300000000-2896ce7406bb834c001a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  42.300 207921.0 8
  43.200 272277.5 10
  44.900 168317.0 6
  51.900 242574.5 9
  55.300 3341587.5 122
  57.200 4247529.0 155
  59.100 376238.0 14
  66.600 123762.5 5
  67.000 2118814.0 77
  68.000 2163368.5 79
  69.200 8237632.0 301
  71.100 445545.0 16
  73.000 232673.5 9
  77.200 222772.5 8
  79.100 34653.5 1
  80.700 44554.5 2
  84.200 44554.5 2
  91.200 39604.0 1
  92.900 24752.5 1
  94.200 6024758.5 220
  95.000 27316859.0 999
  112.200 19802000.0 724
  134.900 44554.5 2
//