ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012126
RECORD_TITLE: METHYL (1S,2R,(4A)R,8S,(8A)R)-1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4(4A)H)-ONE-1-CARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, INSTITUTE FOR CHEMICAL REACTION SCIENCE TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL (1S,2R,(4A)R,8S,(8A)R)-1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4(4A)H)-ONE-1-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀O₄
CH$EXACT_MASS: 240.13616
CH$SMILES: COC(=O)C(C(C)1)C([H])(C(O)2)C([H])(CCC2)C(=O)C1
CH$IUPAC: InChI=1S/C13H20O4/c1-7-6-10(15)8-4-3-5-9(14)12(8)11(7)13(16)17-2/h7-9,11-12,14H,3-6H2,1-2H3/t7-,8+,9-,11+,12+/m1/s1
CH$LINK: INCHIKEY YWLUZFIMMMHFCW-TWXYISROSA-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$SPLASH: splash10-03dm-8910000000-7fcf10ed155265208f30
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  31 6.62 66
  39 20.71 207
  41 51.41 514
  42 8.67 87
  43 17.66 177
  53 21.11 211
  54 6.26 63
  55 36.28 363
  57 9.77 98
  59 14.49 145
  65 8.01 80
  66 8.3 83
  67 28.01 280
  68 7.88 79
  69 45.02 450
  70 8 80
  71 7.09 71
  74 5.79 58
  77 16.43 164
  79 29.82 298
  80 9.74 97
  81 32.67 327
  82 13.72 137
  83 12.36 124
  84 23.76 238
  85 5.56 56
  91 16.49 165
  92 6 60
  93 24.25 243
  94 17.4 174
  95 21.05 211
  96 8.92 89
  97 63.36 634
  98 10.21 102
  101 22.38 224
  105 7.89 79
  107 11.39 114
  108 5.94 59
  109 18.44 184
  110 22.6 226
  111 17.39 174
  113 13.56 136
  114 17.18 172
  119 7.9 79
  120 9.95 100
  121 23.97 240
  122 16.21 162
  123 24.5 245
  124 7.78 78
  125 6.4 64
  133 5.51 55
  134 11.05 111
  135 16.25 163
  136 10.49 105
  137 18.98 190
  138 13.69 137
  139 17.11 171
  140 7.45 75
  145 8 80
  147 11.86 119
  148 6.78 68
  151 5.91 59
  152 12.49 125
  153 6.28 63
  154 6.82 68
  162 52.57 526
  163 99.99 999
  164 16.01 160
  170 13.99 140
  171 6.67 67
  180 16.99 170
  181 7.91 79
  183 24.52 245
  184 5.78 58
  190 24.09 241
  196 34.39 344
  207 8.4 84
  208 9.9 99
  209 21.23 212
  222 53.39 534
  223 8.59 86
  240 33.73 337
  241 5.26 53
//