ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004378
RECORD_TITLE: 4-ETHYLTHIO-5-METHYL-9-(3-OXOBUTYL)-2-OXATRICYCLO(4.4.0.0(4,9))DECAN-3-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAGIWARA H, CHEM. RES. INST. OF NON-AQUEOUS SOLUTIONS, TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-ETHYLTHIO-5-METHYL-9-(3-OXOBUTYL)-2-OXATRICYCLO(4.4.0.0(4,9))DECAN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₄O₃S
CH$EXACT_MASS: 296.14462
CH$SMILES: CC(=O)CCC(C3)(C1)C(SCC)(C(=O)2)C(C)(CC3)C(O2)1
CH$IUPAC: InChI=1S/C16H24O3S/c1-4-20-16-13(18)19-12-10-15(16,9-6-11(2)17)8-5-7-14(12,16)3/h12H,4-10H2,1-3H3
CH$LINK: INCHIKEY QZBZPQKRMKDJFR-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$SPLASH: splash10-0007-3920000000-17407bd3460d3651d841
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  59 8.04 80
  65 5.24 52
  71 8.04 80
  72 6.72 67
  77 10.34 103
  79 19.48 195
  80 5.19 52
  91 32.62 326
  92 99.99 999
  93 22.32 223
  99 5.58 56
  100 6.22 62
  101 21.14 211
  102 14.24 142
  103 5.31 53
  105 19.44 194
  106 5.33 53
  107 15.32 153
  108 6.09 61
  117 35.59 356
  118 6.22 62
  119 17.28 173
  128 39.37 394
  129 22.16 222
  130 9.12 91
  131 17.34 173
  132 63.55 636
  133 17.42 174
  137 8.47 85
  146 49.21 492
  147 11.38 114
  148 6.54 65
  149 10.21 102
  150 34.49 345
  151 7.9 79
  159 5.16 52
  163 6.41 64
  165 7.92 79
  175 5.01 50
  176 0.54 5
  177 22.43 224
  191 6.72 67
  221 6.63 66
  223 5.09 51
  239 5.49 55
  249 6.65 67
  296 78.34 783
  297 17.03 170
  298 5.86 59
//