ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008002
RECORD_TITLE: (1S,4AS,5S,8AS)-5BETA,8ABETA-DIMETHYL-1ALPHA,2-DIFORMYL-5AALPHA-(4-METHYL-3-PENTENYL)-1,4,4A,5,6,7,8,8AALPHA)-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$NAME: (1S,4AS,5S,8AS)-5BETA,8ABETA-DIMETHYL-1ALPHA,2-DIFORMYL-5AALPHA-(4-METHYL-3-PENTENYL)-1,4,4A,5,6,7,8,8AALPHA)-OCTAHYDRONAPHTHALENE
CH$NAME: ISOSACCULATAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₀O₂
CH$EXACT_MASS: 302.22458
CH$SMILES: CC(C)=CCCC(C)(C2)C([H])(C1)C(C)(CC2)C([H])(C=O)C(C=O)=C([H])1
CH$IUPAC: InChI=1S/C20H30O2/c1-15(2)7-5-10-19(3)11-6-12-20(4)17(14-22)16(13-21)8-9-18(19)20/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3/t17-,18+,19-,20-/m1/s1
CH$LINK: INCHIKEY CJRSLLMDIKKFIM-IYWMVGAKSA-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$SPLASH: splash10-0a4l-9510000000-a436ae5f400e4cf03f93
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  31 45.58 456
  32 29.29 293
  39 9.52 95
  41 93.51 935
  42 5.82 58
  43 53.54 535
  45 58.03 580
  53 12.01 120
  55 51.32 513
  56 5.15 52
  57 12.43 124
  59 99.99 999
  65 6.66 67
  67 22.43 224
  69 70.28 703
  70 6.79 68
  71 7.34 73
  73 8.55 86
  74 6.41 64
  77 15.28 153
  79 19.71 197
  81 25.25 253
  82 7.77 78
  83 20.92 209
  91 33.92 339
  93 20.44 204
  95 20.36 204
  96 5.25 53
  97 7.74 77
  105 4.73 47
  106 19.07 191
  108 5.51 55
  109 21.07 211
  115 5.93 59
  117 8.72 87
  119 16.9 169
  121 25.16 252
  122 12.23 122
  123 10.91 109
  129 8.11 81
  130 5.62 56
  131 21.27 213
  133 20.32 203
  134 12.09 121
  135 14.05 141
  137 5.36 54
  143 8.9 89
  145 19.62 196
  147 19 190
  148 6.76 68
  149 16.49 165
  156 8.71 87
  157 7.62 76
  158 13.74 137
  159 24.2 242
  160 5.97 60
  161 13.24 132
  163 8.92 89
  171 6.14 61
  173 12.87 129
  174 12.31 123
  175 9.68 97
  177 6.29 63
  185 5.76 58
  187 9.47 95
  189 14.35 144
  190 6.02 60
  191 6.27 63
  201 37.9 379
  202 13.37 134
  203 10.71 107
  218 7.66 77
  219 10.34 103
  220 8.76 88
  231 12.5 125
  259 33.47 335
  260 7.77 78
  274 6.97 70
  289 5.78 58
  302 17.54 175
//