ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008011
RECORD_TITLE: (4AS,5S,8AS)-5ALPHA-ALLYL-8A-METHOXYMETHOXYMETHYL-5BETA-METHYL-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1(2H)-ONE; 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$NAME: (4AS,5S,8AS)-5ALPHA-ALLYL-8A-METHOXYMETHOXYMETHYL-5BETA-METHYL-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1(2H)-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₈O₃
CH$EXACT_MASS: 280.20384
CH$SMILES: COCOCC(C1)(C(=O)2)C([H])(CCC2)C(C)(CC=C)CC1
CH$IUPAC: InChI=1S/C17H28O3/c1-4-9-16(2)10-6-11-17(12-20-13-19-3)14(16)7-5-8-15(17)18/h4,14H,1,5-13H2,2-3H3/t14-,16+,17+/m0/s1
CH$LINK: INCHIKEY DVXOTRKZFRKQIQ-USXIJHARSA-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$SPLASH: splash10-0a4j-9630000000-8b3deccc9b80583be067
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  39 11.85 119
  41 37.36 374
  43 15.34 153
  45 99.99 999
  53 18.09 181
  55 49.26 493
  65 8.33 83
  66 8.38 84
  67 37.98 380
  69 17.04 170
  71 8.15 82
  77 18.99 190
  79 44.37 444
  81 34.43 344
  83 11.33 113
  85 10.41 104
  91 26.11 261
  93 47.51 475
  94 39.31 393
  95 50.77 508
  97 13.05 131
  99 8.89 89
  105 19.53 195
  107 29.88 299
  108 27.88 279
  109 21.33 213
  111 11.54 115
  115 5.42 54
  117 5.29 53
  119 14.93 149
  121 24.08 241
  123 1.96 20
  125 9.17 92
  131 7.22 72
  133 14.21 142
  135 33.53 335
  145 11.59 116
  147 26.39 264
  149 19.42 194
  159 20.63 206
  161 18.32 183
  163 25.08 251
  165 14.65 147
  171 5.88 59
  175 11.54 115
  177 30.4 304
  179 18.6 186
  189 25.13 251
  193 12.28 123
  205 9.64 96
  208 75.62 756
  209 62.38 624
  235 10.02 100
  239 46.66 467
  250 9.56 96
  280 3.85 39
//