ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000755
RECORD_TITLE: 7-OXO-8-(PHENYLTHIO)BICYCLO(4.2.0)OCTANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 7-OXO-8-(PHENYLTHIO)BICYCLO(4.2.0)OCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₆OS
CH$EXACT_MASS: 232.09219
CH$SMILES: c(c3)ccc(c3)SC(C(=O)1)C(C2)C(CCC2)1
CH$IUPAC: InChI=1S/C14H16OS/c15-13-11-8-4-5-9-12(11)14(13)16-10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2
CH$LINK: INCHIKEY GNHINNRRWCHFTJ-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0f6t-9350000000-82777858ed1d4741ef3a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  28 10 100
  41 10 100
  45 5.5 55
  53 0.32 3
  54 2.5 25
  55 9.2 92
  65 2 20
  66 0.53 5
  67 19.4 194
  77 7.9 79
  78 4.8 48
  79 1.71 17
  80 2.9 29
  81 4 40
  85 4.3 43
  91 0.67 7
  93 7.2 72
  94 32.4 324
  95 99.99 999
  96 0.63 6
  105 7.6 76
  109 6.9 69
  110 15.8 158
  111 0.26 3
  115 4.2 42
  116 4.3 43
  121 10.5 105
  122 1.1 11
  123 12.8 128
  124 2 20
  126 2 20
  127 0.25 3
  129 2.2 22
  134 2.1 21
  135 4.4 44
  136 0.85 9
  147 5 50
  149 2.8 28
  150 7.8 78
  175 0.31 3
  190 2.8 28
  203 2.5 25
  204 82.4 824
  205 1.25 13
  206 7.3 73
  232 29.7 297
  233 5 50
  234 2.5 25
//