ACCESSION: MSBNK-Keio_Univ-KO002014
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-066r-2900000000-843d28df71eab94652c3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.200 2410893.5 457
  46.200 79208.0 15
  59.200 69307.0 13
  59.400 24752.5 5
  64.800 19802.0 4
  67.300 361386.5 68
  78.700 44554.5 8
  79.800 19802.0 4
  81.500 9901.0 2
  84.200 14851.5 3
  86.800 24752.5 5
  92.800 54455.5 10
  96.000 193069.5 37
  97.400 49505.0 9
  107.000 3326736.0 630
  108.800 39604.0 8
  110.500 89109.0 17
  114.200 29703.0 6
  119.900 34653.5 7
  126.000 1589110.5 301
  127.800 148515.0 28
  128.200 178218.0 34
  130.500 24752.5 5
  138.000 44554.5 8
  140.700 14851.5 3
  149.100 198020.0 38
  167.100 5272282.5 999
  176.900 79208.0 15
  210.100 618812.5 117
//