ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006357
RECORD_TITLE: METHYL 4(3H)-OXO-1,2,4AALPHA,5,6,7,8,8ABETA-OCTAHYDRONAPHTHALENE-1BETA-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$NAME: METHYL 4(3H)-OXO-1,2,4AALPHA,5,6,7,8,8ABETA-OCTAHYDRONAPHTHALENE-1BETA-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈O₃
CH$EXACT_MASS: 210.12559
CH$SMILES: COC(=O)C(C1)C(C2)C(CCC2)C(=O)C1
CH$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
CH$LINK: INCHIKEY JPFUEZPXKCRLTQ-UHFFFAOYSA-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$SPLASH: splash10-0gz9-6910000000-9ba47c2b7187bad055be
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  32 15.74 157
  39 5.25 53
  41 33.77 338
  51 5.08 51
  53 17.87 179
  54 13.24 132
  55 36.39 364
  65 9.79 98
  67 29.84 298
  68 14.43 144
  69 9.39 94
  70 20.41 204
  71 14.75 148
  72 5.8 58
  74 8.8 88
  77 15.57 156
  78 8.24 82
  79 53.11 531
  80 34.59 346
  81 57.38 574
  82 16.89 169
  83 68.2 682
  85 6.31 63
  87 0.2 2
  91 34.59 346
  92 5.41 54
  93 19.43 194
  94 35.25 353
  95 42.3 423
  96 8.77 88
  98 6.29 63
  99 12.54 125
  100 93.11 931
  101 11.43 114
  105 5.25 53
  107 26.56 266
  108 27.62 276
  109 88.52 885
  111 12.79 128
  121 16.19 162
  122 23.03 230
  123 12.54 125
  124 31.64 316
  125 6.76 68
  128 51.15 512
  129 6.48 65
  132 13.03 130
  133 68.52 685
  134 6.15 62
  139 6.68 67
  140 7.23 72
  141 38.85 389
  142 52.13 521
  143 18.93 189
  149 5.98 60
  150 80.98 810
  151 50.98 510
  152 6.17 62
  154 41.97 420
  155 7.05 71
  167 8.16 82
  178 10 100
  179 25.16 252
  182 18.61 186
  192 6.39 64
  210 99.99 999
  211 13.48 135
//