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MassBank Record: KO002013

Zalcitabine; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002013
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-03di-0190000000-5d3365f648d5f5675ab9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.800 94059.5 4
  45.500 24752.5 1
  59.000 34653.5 2
  125.900 24752.5 1
  127.000 103960.5 5
  128.000 1252476.5 58
  141.500 14851.5 1
  149.900 69307.0 3
  165.800 14851.5 1
  167.100 2262378.5 105
  174.100 34653.5 2
  177.200 79208.0 4
  210.100 21504972.0 999
  210.600 4202974.5 195
//

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