ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005227
RECORD_TITLE: 5-(3-ETHYLENEDIOXYBUTYL)-1-(4-METHYL-3-PENTENYL)-(1BETA,4ABETA),6-TRIMETHYL-1,2,3,4,4A,7,8,8A-OCTAHYDRONAPHTHALENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 5-(3-ETHYLENEDIOXYBUTYL)-1-(4-METHYL-3-PENTENYL)-(1BETA,4ABETA),6-TRIMETHYL-1,2,3,4,4A,7,8,8A-OCTAHYDRONAPHTHALENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₄₂O₂
CH$EXACT_MASS: 374.31848
CH$SMILES: CC(C)=CCCC(C)(C3)C(C1)C(C)(CC3)C(CCC(C)(O2)OCC2)=C(C)C1
CH$IUPAC: InChI=1S/C25H42O2/c1-19(2)9-7-13-23(4)14-8-15-24(5)21(20(3)10-11-22(23)24)12-16-25(6)26-17-18-27-25/h9,22H,7-8,10-18H2,1-6H3/t22?,23-,24-/m1/s1
CH$LINK: INCHIKEY BBPHUYZEVNFFEW-HEYJASKDSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0079-9620000000-ebf839fd06a1863bb4d3
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  32 25.9 259
  41 24.3 243
  42 2.2 22
  43 3.21 32
  44 5 50
  45 5.2 52
  53 2.5 25
  55 1.76 18
  56 2.5 25
  57 8.2 82
  67 6.7 67
  69 0.39 4
  70 5 50
  71 7.7 77
  73 20.3 203
  77 0.29 3
  79 6.3 63
  81 13.8 138
  82 2.6 26
  83 1.05 11
  87 99.99 999
  88 5.4 54
  89 4.3 43
  91 0.74 7
  93 11.1 111
  94 2 20
  95 16.6 166
  96 0.22 2
  97 3.8 38
  99 3.4 34
  103 2.2 22
  105 0.97 10
  106 3.7 37
  107 11.1 111
  108 4.6 46
  109 1.19 12
  113 2.3 23
  115 5.3 53
  116 7 70
  117 0.24 2
  119 24.9 249
  120 7 70
  121 21.4 214
  122 0.52 5
  123 6 60
  131 4 40
  132 2.4 24
  133 1.58 16
  134 6.3 63
  135 8.2 82
  137 2.6 26
  145 0.53 5
  146 7.6 76
  147 9.3 93
  148 2.4 24
  149 1.33 13
  157 3 30
  159 9.5 95
  160 3.4 34
  161 0.55 6
  163 2.6 26
  167 5.1 51
  168 2.2 22
  171 0.29 3
  173 15.6 156
  174 3.8 38
  175 10.9 109
  176 0.25 3
  177 6.3 63
  187 5.4 54
  188 2.1 21
  189 0.62 6
  190 2.4 24
  199 2.2 22
  201 2 20
  213 0.39 4
  215 7.2 72
  227 3.9 39
  228 2.1 21
  229 0.63 6
  230 8 80
  231 2.8 28
  257 7.4 74
  258 0.23 2
  259 12.2 122
  260 2.5 25
  272 4.9 49
  290 0.33 3
  297 13.7 137
  298 3.4 34
  312 9.1 91
  313 0.26 3
  359 2.7 27
  374 9 90
  375 2.5 25
//