ACCESSION: MSBNK-Keio_Univ-KO004272
RECORD_TITLE: Zalcitabine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03di-0900000000-345deba429b644c7b4f5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.000 44554.5 1
  44.800 24752.5 1
  50.100 99010.0 1
  55.000 1094060.5 3
  57.300 336634.0 1
  59.000 247525.0 1
  68.000 19802.0 1
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  71.400 9901.0 1
  73.000 851486.0 2
  81.000 183168.5 1
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  84.900 34653.5 1
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  93.300 54455.5 1
  94.000 123762.5 1
  95.000 806931.5 2
  97.100 64356.5 1
  100.100 183168.5 1
  100.900 7806938.5 20
  107.100 331683.5 1
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  112.100 388059794.0 999
  113.400 143564.5 1
  119.100 34653.5 1
  121.000 668317.5 2
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//