ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007135
RECORD_TITLE: BETA-IONONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: BETA-IONONE
CH$NAME: 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: INCHIKEY PSQYTAPXSHCGMF-BQYQJAHWSA-N
CH$LINK: COMPTOX DTXSID4021769

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-004l-9800000000-3e2f914b8442dedd62d9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  15 3.02 30
  27 6.89 69
  29 6.25 63
  39 11.21 112
  41 20.6 206
  42 1.71 17
  43 73.42 734
  44 1.81 18
  51 3.89 39
  52 1.98 20
  53 7.02 70
  55 7.2 72
  63 1.81 18
  64 1 10
  65 5.46 55
  66 1.58 16
  67 3.67 37
  69 4.59 46
  71 2.19 22
  77 10.98 110
  78 2.94 29
  79 8.25 83
  80 1.58 16
  81 4.36 44
  91 16.03 160
  92 2.5 25
  93 10.97 110
  94 1.52 15
  95 7.17 72
  96 1.33 13
  103 1.82 18
  105 7.21 72
  106 1.48 15
  107 6.83 68
  108 1.69 17
  109 4.87 49
  110 1.58 16
  115 2.29 23
  117 2.21 22
  119 5.77 58
  121 7.18 72
  122 5.78 58
  123 3.12 31
  131 1.77 18
  133 6.6 66
  134 1.37 14
  135 14.53 145
  136 3.83 38
  147 1.07 11
  149 6.4 64
  159 4.13 41
  161 1.01 10
  162 1.55 16
  177 99.99 999
  178 11.84 118
  179 1.02 10
  192 5.51 55
//