ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007558
RECORD_TITLE: BETA-IONONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKEUCHI T, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: BETA-IONONE
CH$NAME: (E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀O
CH$EXACT_MASS: 192.15142
CH$SMILES: CC(=O)C=CC(=C(C)1)C(C)(C)CCC1
CH$IUPAC: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
CH$LINK: CAS 79-77-6
CH$LINK: INCHIKEY PSQYTAPXSHCGMF-BQYQJAHWSA-N
CH$LINK: COMPTOX DTXSID4021769

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-004l-6900000000-a0ed0929b7cb7526955d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  32 2.79 28
  43 55.87 559
  55 5.08 51
  59 24.27 243
  69 8.47 85
  71 12.85 129
  79 2.96 30
  81 6.61 66
  93 11.13 111
  95 11.61 116
  107 7.52 75
  109 8.62 86
  121 9.21 92
  122 8.29 83
  133 6.38 64
  135 15.43 154
  149 8.77 88
  159 5.55 56
  177 99.99 999
  178 12.62 126
  192 7.05 71
//