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MassBank Record: KO002016

Zalcitabine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO002016
RECORD_TITLE: Zalcitabine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9200000000-60a00651a71121843a19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.200 2099012.0 999
  42.600 14851.5 7
  46.200 44554.5 21
  50.400 29703.0 14
  51.600 29703.0 14
  59.000 148515.0 71
  65.100 84158.5 40
  66.200 24752.5 12
  67.000 430693.5 205
  68.900 44554.5 21
  79.000 34653.5 16
  79.900 376238.0 179
  93.300 19802.0 9
  95.900 19802.0 9
  107.400 1024753.5 488
  122.900 24752.5 12
  126.000 19802.0 9
  149.000 19802.0 9
//

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