ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004841
RECORD_TITLE: 2-(4-(8-CHLORO-3,7-DIMETHYLOCTA-2(E),6(E)-DIENYL)-1,3,3-TRIMETHYL-1-CYCLOHEXEN-2-YL)ACETONITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2-(4-(8-CHLORO-3,7-DIMETHYLOCTA-2(E),6(E)-DIENYL)-1,3,3-TRIMETHYL-1-CYCLOHEXEN-2-YL)ACETONITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H32ClN
CH$EXACT_MASS: 333.22233
CH$SMILES: ClCC(C)=C([H])CCC(C)=C([H])CC(C1)C(C)(C)C(CC#N)=C(C)C1
CH$IUPAC: InChI=1S/C21H32ClN/c1-16(7-6-8-17(2)15-22)9-11-19-12-10-18(3)20(13-14-23)21(19,4)5/h8-9,19H,6-7,10-13,15H2,1-5H3/b16-9+,17-8+
CH$LINK: INCHIKEY XCFXEBPOEFTTEK-AAZCYQLISA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0229-3900000000-89aa8903061d0b9576e9
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  32 1.5 15
  35 1.3 13
  41 0.17 2
  43 7.4 74
  55 4.3 43
  57 4 40
  67 0.53 5
  68 9.3 93
  69 22.5 225
  70 2 20
  71 0.26 3
  79 9.3 93
  80 1.8 18
  81 35.4 354
  82 0.44 4
  83 10.8 108
  91 1.2 12
  93 48.3 483
  94 0.92 9
  95 21.6 216
  96 4.7 47
  97 6 60
  103 0.53 5
  105 11.9 119
  106 7.3 73
  107 24 240
  108 1.44 14
  109 17.3 173
  111 2.5 25
  118 1.4 14
  119 1.48 15
  120 16 160
  121 99.99 999
  122 23.8 238
  123 1.65 17
  124 1.5 15
  129 2.3 23
  132 7.8 78
  133 2.31 23
  134 17.2 172
  135 25.4 254
  136 5.4 54
  137 0.75 8
  145 3.4 34
  146 19.3 193
  147 14.4 144
  148 0.73 7
  149 3.3 33
  157 3.5 35
  158 14.4 144
  159 2.49 25
  160 68.5 685
  161 27.3 273
  162 26.9 269
  163 0.44 4
  171 9.3 93
  172 2.5 25
  173 6.8 68
  174 1.55 16
  175 6.2 62
  176 1 10
  186 1.5 15
  187 0.32 3
  188 3.4 34
  189 6.4 64
  190 1 10
  198 0.12 1
  200 1.6 16
  214 4.7 47
  215 0.26 3
  216 5.7 57
  217 2.9 29
  228 1.9 19
  230 1.13 11
  231 1.3 13
  242 1.9 19
  256 5.3 53
  257 0.15 2
  282 2.6 26
  297 11.6 116
  298 11.9 119
  299 0.26 3
  318 2.2 22
  333 7.6 76
  334 1.2 12
  335 1.4 14
//
