ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002041
RECORD_TITLE: 6-CHLORO-5-CYANO-3,4-DIHYDROPYRIMIDIN-4-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 6-CHLORO-5-CYANO-3,4-DIHYDROPYRIMIDIN-4-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₂ClN₃O
CH$EXACT_MASS: 154.98864
CH$SMILES: N#CC(C(=O)1)=C(Cl)N=CN1
CH$IUPAC: InChI=1S/C5H2ClN3O/c6-4-3(1-7)5(10)9-2-8-4/h2H,(H,8,9,10)
CH$LINK: INCHIKEY PEBPXXOYLASTAA-UHFFFAOYSA-N

AC$INSTRUMENT: MS-902
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4l-8900000000-4d78ce7514559b18e7cc
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  35 2.8 28
  36 16 160
  37 1 10
  38 1.81 18
  39 4 40
  40 1.9 19
  41 1.4 14
  43 0.11 1
  47 11.1 111
  48 3.6 36
  49 3.5 35
  50 0.42 4
  51 4 40
  53 1.1 11
  55 1.2 12
  57 0.17 2
  62 4.4 44
  63 4.7 47
  64 10.4 104
  65 0.86 9
  66 1.8 18
  67 4.8 48
  73 1.3 13
  76 0.46 5
  77 5.3 53
  82 1.2 12
  85 21.4 214
  86 0.12 1
  87 5.2 52
  92 3.2 32
  93 82.4 824
  94 0.45 5
  99 3.9 39
  100 2.9 29
  101 1.3 13
  111 0.11 1
  120 11.1 111
  127 39.1 391
  128 15.1 151
  129 1.35 14
  130 5.2 52
  137 1.6 16
  149 1.6 16
  155 99.99 999
  156 8.2 82
  157 38.6 386
  158 2.7 27
//