ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002837
RECORD_TITLE: BETA-GURJUNENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: BETA-GURJUNENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₄
CH$EXACT_MASS: 204.18780
CH$SMILES: C=C(C3)C([H])(C([H])(C3)2)C([H])(C(C)(C)1)C([H])(CCC([H])(C)2)1
CH$IUPAC: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
CH$LINK: INCHIKEY IRCZVRWQUNZGSH-DKTYCGPESA-N
CH$LINK: COMPTOX DTXSID40994212

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03dl-6900000000-7f3f4782120076372a74
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  26 0.5 5
  27 6.7 67
  29 7.5 75
  39 0.98 10
  40 1.6 16
  41 31.6 316
  42 2.2 22
  43 0.85 9
  50 0.5 5
  51 2.8 28
  52 1.2 12
  53 0.85 9
  54 1 10
  55 16.2 162
  56 1 10
  57 0.15 2
  63 1 10
  64 0.8 8
  65 6.3 63
  66 0.02 0
  67 10 100
  68 1 10
  69 15.5 155
  70 0.11 1
  71 0.8 8
  75 0.8 8
  77 13.5 135
  78 0.04 0
  79 16.1 161
  80 2.5 25
  81 11.1 111
  82 0.32 3
  83 2.5 25
  89 0.8 8
  91 27.8 278
  92 0.43 4
  93 22.3 223
  94 4 40
  95 6 60
  96 0.08 1
  97 0.5 5
  102 0.5 5
  103 2.7 27
  104 0.18 2
  105 30.5 305
  106 6.1 61
  107 21.1 211
  108 0.04 0
  109 3.3 33
  110 0.5 5
  115 4 40
  116 0.02 0
  117 5.2 52
  118 1.8 18
  119 24.5 245
  120 0.52 5
  121 7.2 72
  122 4 40
  123 1.2 12
  127 0.11 1
  128 2.1 21
  129 2.1 21
  130 1.1 11
  131 0.35 4
  132 1.1 11
  133 16.5 165
  134 5.5 55
  135 0.07 1
  136 1.5 15
  141 0.5 5
  143 0.8 8
  144 0.05 1
  145 2.7 27
  146 1.1 11
  147 15.5 155
  148 0.56 6
  149 1 10
  161 99.99 999
  162 21.1 211
  163 0.02 0
  175 3.3 33
  176 0.8 8
  189 18.7 187
  190 0.31 3
  204 12.6 126
  205 2.5 25
//