ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008010
RECORD_TITLE: METHYL (2XI,4AS,5S,8AS)-2,5BETA-DIMETHYL-8ABETA-METHOXYMETHOXYMETHYL-5ALPHA-(4-METHYL-3-PENTENYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1-OXO-2-CARBOXYLATE; 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$NAME: METHYL (2XI,4AS,5S,8AS)-2,5BETA-DIMETHYL-8ABETA-METHOXYMETHOXYMETHYL-5ALPHA-(4-METHYL-3-PENTENYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1-OXO-2-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₈O₅
CH$EXACT_MASS: 394.27192
CH$SMILES: COCOCC(C1)(C(=O)2)C([H])(CCC(C)(C(=O)OC)2)C(C)(CCC=C(C)C)CC1
CH$IUPAC: InChI=1S/C23H38O5/c1-17(2)9-7-11-21(3)12-8-13-23(15-28-16-26-5)18(21)10-14-22(4,19(23)24)20(25)27-6/h9,18H,7-8,10-16H2,1-6H3/t18-,21+,22?,23+/m0/s1
CH$LINK: INCHIKEY SEHBVQAQRDVIAV-GHNMSDBSSA-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$SPLASH: splash10-014s-7931000000-7f2cfe4e3dd97f174207
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  41 73.22 732
  43 22.15 222
  44 21.75 218
  45 99.99 999
  55 45.3 453
  67 27.2 272
  69 91.78 918
  79 2.54 25
  81 42.63 426
  82 38.95 390
  83 38.99 390
  93 43.04 430
  94 28.65 287
  95 40.32 403
  96 32.28 323
  97 20.71 207
  105 24.66 247
  107 38.12 381
  108 29.5 295
  109 44.33 443
  119 21.91 219
  120 21.51 215
  121 50.29 503
  122 44.63 446
  123 34.51 345
  134 32.86 329
  135 46.56 466
  136 36.32 363
  137 26.58 266
  149 46.4 464
  151 24.5 245
  161 51.31 513
  163 36.55 366
  173 25.75 258
  175 51.58 516
  177 3.86 39
  189 35.34 353
  191 27.52 275
  192 22.25 223
  203 21.63 216
  219 24.04 240
  221 25.73 257
  232 25.84 258
  236 85.27 853
  250 45.14 451
  259 67.1 671
  262 30.8 308
  303 20.36 204
  319 67.11 671
  363 39.8 398
  394 31.1 311
//