ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002590
RECORD_TITLE: BETA-IONONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-002f-8900000000-c13b694647d1f5e201bf
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  15 2.58 26
  27 7.04 70
  28 9.2 92
  29 5.31 53
  39 10.24 102
  40 1.74 17
  41 18.59 186
  42 1.03 10
  43 62.87 629
  44 1.6 16
  51 3.71 37
  52 1.78 18
  53 6.67 67
  55 7.42 74
  63 1.78 18
  64 1.22 12
  65 4.98 50
  66 1.41 14
  67 3.85 39
  69 5.21 52
  71 2.77 28
  77 9.2 92
  78 2.58 26
  79 8.31 83
  80 1.36 14
  81 5.16 52
  91 11.69 117
  92 2.3 23
  93 10.71 107
  94 1.88 19
  95 7 70
  96 1.55 16
  97 1.36 14
  103 1.6 16
  105 6.81 68
  106 1.5 15
  107 7.42 74
  108 1.69 17
  109 6.1 61
  110 2.07 21
  115 1.93 19
  116 1.13 11
  117 2.44 24
  119 5.82 58
  120 1.08 11
  121 7.32 73
  122 7.14 71
  123 5.07 51
  131 2.16 22
  133 7.61 76
  134 1.74 17
  135 13.01 130
  136 5.16 52
  147 1.31 13
  149 8.26 83
  150 1.41 14
  159 4.55 46
  161 1.17 12
  162 2.07 21
  163 1.46 15
  177 99.99 999
  178 14.27 143
  179 1.41 14
  192 12.91 129
  193 2.16 22
//