ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005789
RECORD_TITLE: (E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: (E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE
CH$NAME: BETA-IONONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀O
CH$EXACT_MASS: 192.15142
CH$SMILES: CC(=O)C([H])=C([H])C(=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$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-004i-3900000000-b2fd6907056260485dd2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  52 2.37 24
  53 1.05 11
  54 3.63 36
  55 1.74 17
  65 3.93 39
  67 3.49 35
  69 5.56 56
  71 2.96 30
  77 6.47 65
  78 1.57 16
  79 6.6 66
  80 0.97 10
  81 5.18 52
  91 9.85 99
  92 1.65 17
  93 11.17 112
  94 1.88 19
  95 7.88 79
  96 1.35 14
  105 6.43 64
  106 1.15 12
  107 8.18 82
  108 1.47 15
  109 6.35 64
  110 1.96 20
  117 1.63 16
  119 6.23 62
  121 8.32 83
  122 6.9 69
  123 4.31 43
  131 1.64 16
  133 6.04 60
  134 1.6 16
  135 14.09 141
  136 4.41 44
  147 1.14 11
  149 7.11 71
  150 1.11 11
  159 4.44 44
  161 1.51 15
  162 3.28 33
  177 99.99 999
  178 14.22 142
  179 0.98 10
  192 10.1 101
  193 1.59 16
//