ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002844
RECORD_TITLE: BETA-PATCHOULENE; 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$NAME: BETA-PATCHOULENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₄
CH$EXACT_MASS: 204.18780
CH$SMILES: [H]C(C)(C3)C(C1)=C(C3)C(C)(C2)C(C)(C)C([H])(C2)1
CH$IUPAC: InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15-/m0/s1
CH$LINK: INCHIKEY CSKINCSXMLCMAR-RWSFTLGLSA-N
CH$LINK: COMPTOX DTXSID7052153

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$SPLASH: splash10-0903-5900000000-98fb1b9bfd6b9c8dce55
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  26 1 10
  27 10.3 103
  29 12.7 127
  31 0.2 2
  37 0.5 5
  39 14 140
  40 2 20
  41 4.57 46
  42 2.7 27
  43 12.5 125
  50 1.2 12
  51 0.48 5
  52 2.3 23
  53 13.3 133
  54 1.3 13
  55 2.78 28
  56 2 20
  57 3.8 38
  58 0.8 8
  59 0.11 1
  63 2.1 21
  64 2.1 21
  65 9.5 95
  66 0.25 3
  67 11.7 117
  68 1.5 15
  69 17.7 177
  70 0.15 2
  71 2.7 27
  72 1 10
  73 0.5 5
  74 0.08 1
  75 1.5 15
  76 1 10
  77 21.7 217
  78 0.63 6
  79 25.1 251
  80 3.5 35
  81 14.3 143
  82 0.17 2
  83 2.1 21
  84 0.8 8
  85 0.8 8
  87 0.05 1
  88 1 10
  89 1.5 15
  90 0.8 8
  91 3.92 39
  92 7 70
  93 50 500
  94 8.3 83
  95 1.27 13
  96 6.3 63
  97 1 10
  101 0.5 5
  102 0.12 1
  103 4.5 45
  104 3 30
  105 53.7 537
  106 0.08 1
  107 29.7 297
  108 12.1 121
  109 5.3 53
  110 0.01 0
  115 8 80
  116 4.1 41
  117 9 90
  118 0.31 3
  119 71.7 717
  120 11.3 113
  121 11 110
  122 0.43 4
  123 2 20
  127 2.5 25
  128 5.5 55
  129 0.57 6
  130 3.3 33
  131 7.7 77
  132 2.5 25
  133 0.34 3
  134 10.3 103
  135 32 320
  136 6.1 61
  137 0.12 1
  141 1.5 15
  142 1 10
  143 1.5 15
  144 0.11 1
  145 7.1 71
  146 1.8 18
  147 22.5 225
  148 0.07 1
  149 2.1 21
  150 0.5 5
  157 0.5 5
  159 0.32 3
  160 2.5 25
  161 99.99 999
  162 16.3 163
  163 0.02 0
  173 0.8 8
  174 0.5 5
  175 8 80
  176 0.37 4
  177 1 10
  187 0.6 6
  188 1.2 12
  189 0.86 9
  190 14.1 141
  191 1 10
  202 0.5 5
  204 0.5 5
  205 8.7 87
  206 0.5 5
//