ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007996
RECORD_TITLE: (1XI,2R,4AS,5S,8AS)-(+)-1-(3,3-ETHYLENEDIOXYMETHYL)-1-HYDROXY-2ALPHA,5BETA,8ABETA-TRIMETHYLDECAHYDRONAPHTHALENE; 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$NAME: (1XI,2R,4AS,5S,8AS)-(+)-1-(3,3-ETHYLENEDIOXYMETHYL)-1-HYDROXY-2ALPHA,5BETA,8ABETA-TRIMETHYLDECAHYDRONAPHTHALENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₄₄O₃
CH$EXACT_MASS: 392.32905
CH$SMILES: C(C1([H])2)(O)(CCC(C)(O3)OCC3)C([H])(C)CCC1([H])C(C)(CCC=C(C)C)CCC2([H])C
CH$IUPAC: InChI=1S/C25H44O3/c1-18(2)8-7-12-23(5)13-11-19(3)22-21(23)10-9-20(4)25(22,26)15-14-24(6)27-16-17-28-24/h8,19-22,26H,7,9-17H2,1-6H3/t19-,20-,21+,22+,23-,25?/m1/s1
CH$LINK: INCHIKEY OHSDHPLKGVDPKJ-JHEMSPQDSA-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$SPLASH: splash10-052b-9710000000-48b4394777fdf0c90508
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  41 41.7 417
  43 7.53 75
  53 6.86 69
  55 32.54 325
  57 5.2 52
  67 17.88 179
  68 7.1 71
  69 43.24 432
  79 8.18 82
  81 27.93 279
  82 12.3 123
  83 10.95 110
  86 27.87 279
  87 11.81 118
  91 5.14 51
  93 10.62 106
  95 23.52 235
  96 11.18 112
  97 5.16 52
  99 99.99 999
  100 15.53 155
  101 6.09 61
  105 6.08 61
  107 11.01 110
  108 5.78 58
  109 32.59 326
  110 5.84 58
  113 9.31 93
  114 6.64 66
  119 5.84 58
  121 7.79 78
  122 9.14 91
  123 12.42 124
  124 5.92 59
  125 11.35 114
  128 7.93 79
  135 10.98 110
  136 13.91 139
  137 8.21 82
  138 22.73 227
  139 6.05 61
  149 8.28 83
  151 8.26 83
  161 9.64 96
  162 26.93 269
  163 12.14 121
  175 10.02 100
  176 8.87 89
  191 10.35 104
  192 7.46 75
  193 12.85 129
  194 5.84 58
  223 14.58 146
  224 6.96 70
  261 5.46 55
  262 6.77 68
  276 20.6 206
  306 33.42 334
  308 1.06 11
  320 4.46 45
  392 0.22 2
//