ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006612
RECORD_TITLE: ALPHA-IONONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ALPHA-IONONE
CH$NAME: 4-(2,6,6-TRIMETHYL-2-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([H])=C([H])C([H])(C(C)=1)C(C)(C)CCC([H])1
CH$IUPAC: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1
CH$LINK: INCHIKEY UZFLPKAIBPNNCA-GUOLPTJISA-N

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$SPLASH: splash10-0006-9600000000-93c21f85616fb52a6763
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  15 3.81 38
  18 2.01 20
  27 10.77 108
  29 5.82 58
  39 16.77 168
  41 27.41 274
  42 2.92 29
  43 73.91 739
  44 2.01 20
  45 1.7 17
  51 5.51 55
  52 2.75 28
  53 10.29 103
  55 9.08 91
  56 3.71 37
  57 1.35 14
  63 2.06 21
  65 8.88 89
  66 2.01 20
  67 5.31 53
  69 4.14 41
  71 1.85 19
  77 28.44 284
  78 5.68 57
  79 8.9 89
  80 2.02 20
  81 5.36 54
  91 29.66 297
  92 11.15 112
  93 79.04 790
  94 6.6 66
  95 4.29 43
  96 1.16 12
  103 2.15 22
  105 4.75 48
  107 8.1 81
  108 2.94 29
  109 16.94 169
  110 1.92 19
  112 1.76 18
  115 1.54 15
  117 1.84 18
  119 4.39 44
  121 99.99 999
  122 8.67 87
  123 1.54 15
  131 1.35 14
  133 1.57 16
  134 1.91 19
  135 6.32 63
  136 53.76 538
  137 8.76 88
  149 3.38 34
  150 2.13 21
  159 1.23 12
  177 5.71 57
  192 13.44 134
  193 1.57 16
//