ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008021
RECORD_TITLE: METHYL 3,4,4ABETA,5,6,7,8,8ABETA-OCTAHYDRONAPHTHALEN-1(2H)-OXO-4ALPHA-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$NAME: METHYL 3,4,4ABETA,5,6,7,8,8ABETA-OCTAHYDRONAPHTHALEN-1(2H)-OXO-4ALPHA-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈O₃
CH$EXACT_MASS: 210.12559
CH$SMILES: COC(=O)C([H])(C1)C([H])(C2)C([H])(CCC2)C(=O)C1
CH$IUPAC: InChI=1S/C12H18O3/c1-15-12(14)10-6-7-11(13)9-5-3-2-4-8(9)10/h8-10H,2-7H2,1H3/t8-,9+,10+/m1/s1
CH$LINK: INCHIKEY JPFUEZPXKCRLTQ-UTLUCORTSA-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$SPLASH: splash10-0r2c-9810000000-012fb542b363f1a6cf2f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39 25.03 250
  40 43.32 433
  41 45.55 456
  42 10.11 101
  43 15.35 154
  44 13.44 134
  53 18.18 182
  55 44.24 442
  59 14.16 142
  67 34.51 345
  68 10.41 104
  77 12.31 123
  79 23.72 237
  80 21.25 213
  81 44.85 449
  83 13.59 136
  87 13.27 133
  91 17.45 175
  93 10.66 107
  94 13.12 131
  95 30.74 307
  96 13.76 138
  100 90.53 905
  101 13.82 138
  108 11.39 114
  109 37.59 376
  122 10.17 102
  124 22.77 228
  128 99.99 999
  129 10.03 100
  132 12.54 125
  133 3.66 37
  150 27 270
  151 23.49 235
  154 16.52 165
  155 41.48 415
  168 10.07 101
  178 18.96 190
  179 17.17 172
  192 12.47 125
  210 61.8 618
//