ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002591
RECORD_TITLE: ALPHA-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$NAME: ALPHA-IONONE
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0006-9600000000-f52514927b7c7e5bd79a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  15 3.29 33
  27 10.41 104
  28 5.13 51
  29 7.13 71
  39 15.21 152
  40 2.66 27
  41 27.15 272
  42 1.18 12
  43 71.48 715
  44 1.44 14
  45 1.88 19
  51 5.02 50
  52 2.1 21
  53 9.86 99
  54 1.18 12
  55 7.79 78
  56 1.33 13
  57 1.29 13
  63 1.66 17
  65 7.31 73
  66 1.81 18
  67 6.17 62
  68 1.11 11
  69 5.39 54
  71 2.25 23
  77 23.16 232
  78 23.16 232
  79 9.86 99
  80 2.22 22
  81 7.39 74
  82 1.62 16
  83 1.18 12
  91 24.16 242
  92 14.84 148
  93 86.8 868
  94 9.79 98
  95 4.62 46
  96 1.44 14
  103 1.92 19
  105 4.99 50
  106 2.51 25
  107 9.45 95
  108 3.91 39
  110 2.25 23
  111 1.22 12
  112 2.51 25
  115 1.66 17
  117 1.96 20
  119 6.31 63
  120 1.11 11
  121 99.99 999
  122 10.71 107
  123 2.07 21
  124 1.07 11
  131 1.51 15
  133 2.1 21
  134 4.06 41
  135 6.54 65
  136 74.47 745
  137 13.18 132
  138 1.22 12
  149 6.35 64
  150 1.18 12
  159 2.55 26
  177 11.74 117
  178 1.55 16
  192 26.28 263
  193 3.8 38
//