ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006936
RECORD_TITLE: ALPHA-IONOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ALPHA-IONOL
CH$NAME: 3-(3-HYDROXY-1-BUTENYL)-2,4,4-TRIMETHYL-1-CYCLOHEXENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₂O
CH$EXACT_MASS: 194.16707
CH$SMILES: CC(O)C=CC(C(C)=1)C(C)(C)CCC1
CH$IUPAC: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
CH$LINK: INCHIKEY PWDOJWCZWKWKSE-BQYQJAHWSA-N
CH$LINK: COMPTOX DTXSID60885294

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$SPLASH: splash10-0005-9200000000-79a43e185c1f45743976
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  18 1.24 12
  27 8.47 85
  28 1.22 12
  29 7.91 79
  31 1.01 10
  39 10.24 102
  40 1.61 16
  41 22.27 223
  42 1.19 12
  43 55.13 551
  44 1.3 13
  45 7.72 77
  51 2.29 23
  52 1.16 12
  53 8.11 81
  54 1.02 10
  55 12.33 123
  56 4.83 48
  57 2.16 22
  58 1.24 12
  65 4.6 46
  66 1.34 13
  67 9.04 90
  68 5.31 53
  69 4.78 48
  71 2.85 29
  77 12.33 123
  78 2.67 27
  79 14.52 145
  80 10.14 101
  81 14.9 149
  82 1.64 16
  83 1.06 11
  91 12.86 129
  92 3.25 33
  93 14.79 148
  94 7.62 76
  95 99.99 999
  96 13.33 133
  97 1.25 13
  105 8.12 81
  106 1.19 12
  107 7.02 70
  108 1.5 15
  109 8.77 88
  119 2.28 23
  120 4.34 43
  121 7.35 74
  122 1.14 11
  123 14.17 142
  124 1.17 12
  135 1.2 12
  136 1.04 10
  138 41.28 413
  139 4.71 47
  161 1.52 15
  194 2.07 21
//