ACCESSION: MSBNK-Keio_Univ-KO009316
RECORD_TITLE: Zalcitabine; LC-ESI-IT; MS2; m/z: 212; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-056961b8bc4067346530
PK$ANNOTATION: m/z struct. num formula mass
  112.1 1 1 C4H6N3O 112.05109
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  69.2 13.55 1
  70.2 31.03 1
  71.0 12.50 1
  74.2 9.10 1
  82.1 19.46 1
  91.0 82.08 1
  94.0 54.05 1
  95.1 267.55 1
  96.1 59.51 1
  97.0 81.99 1
  98.0 32.10 1
  99.0 174.77 1
  101.0 171.55 1
  106.0 42.51 1
  111.4 148.95 1
  112.1 307641.00 999
  113.0 230.73 1
  114.4 37.34 1
  115.6 42.39 1
  121.1 11.45 1
  122.9 70.63 1
  124.9 53.43 1
  127.2 22.65 1
  129.4 20.88 1
  130.1 15.53 1
  137.0 42.10 1
  140.0 12.03 1
  140.9 11.74 1
  149.1 23.72 1
  150.1 17.26 1
  152.1 15.14 1
  153.1 49.93 1
  155.0 117.13 1
  156.0 61.05 1
  159.2 12.14 1
  163.0 21.05 1
  166.0 28.19 1
  166.9 91.24 1
  169.9 13.65 1
  172.2 76.96 1
  174.3 35.69 1
  179.1 6.69 1
  179.9 13.34 1
  183.1 95.92 1
  184.2 24.31 1
  185.1 18.67 1
  193.2 8.43 1
  194.1 886.93 3
  195.1 322.44 1
  211.2 215.94 1
  212.1 5162.19 17
  213.0 819.03 3
  214.0 15.62 1
  232.2 11.17 1
  257.1 32.88 1
//