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MassBank Record: KO004274

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: KO004274
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-03di-5900000000-03b881f85c17ccbe5295
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  41.100 34653.5 1
  42.200 54455.5 1
  43.100 292079.5 2
  45.200 247525.0 2
  51.700 34653.5 1
  55.100 6014857.5 51
  57.100 6004956.5 51
  59.000 985149.5 8
  67.300 896040.5 8
  68.000 821783.0 7
  69.100 10287139.0 88
  71.000 400990.5 3
  73.100 797030.5 7
  77.200 178218.0 2
  79.200 153465.5 1
  80.900 118812.0 1
  83.100 633664.0 5
  84.000 59406.0 1
  85.200 64356.5 1
  91.000 64356.5 1
  91.400 49505.0 1
  94.100 8430701.5 72
  95.000 32252507.5 275
  99.900 84158.5 1
  101.100 188119.0 2
  105.100 69307.0 1
  107.300 79208.0 1
  110.500 29703.0 1
  112.200 117237741.0 999
  113.100 74257.5 1
  114.300 24752.5 1
  121.000 29703.0 1
  135.300 113861.5 1
  152.400 64356.5 1
  163.400 79208.0 1
  165.000 59406.0 1
  169.000 14851.5 1
//

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