ACCESSION: MSBNK-Keio_Univ-KO002015
RECORD_TITLE: Zalcitabine; LC-ESI-QQ; MS2; CE:30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 210
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4l-7900000000-628c9e8f6a131581a8d4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.200 3039607.0 629
  45.700 44554.5 9
  58.100 34653.5 7
  58.800 103960.5 22
  65.300 34653.5 7
  67.000 712872.0 148
  69.000 24752.5 5
  73.400 44554.5 9
  78.100 24752.5 5
  78.800 79208.0 16
  80.200 336634.0 70
  93.200 69307.0 14
  96.100 74257.5 15
  106.400 49505.0 10
  107.100 4826737.5 999
  110.400 59406.0 12
  125.900 415842.0 86
  127.700 14851.5 3
  130.500 34653.5 7
  136.800 19802.0 4
  149.000 84158.5 17
  166.900 277228.0 57
  167.700 19802.0 4
  209.400 19802.0 4
//