ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010845
RECORD_TITLE: ISOPROTHIOLANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: ISOPROTHIOLANE
CH$NAME: DIISOPROPYL 1,3-DITHIOLANE-2-YLIDENEMALONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈O₄S₂
CH$EXACT_MASS: 290.06465
CH$SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=C(S1)SCC1
CH$IUPAC: InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
CH$LINK: INCHIKEY UFHLMYOGRXOCSL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8058110

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-02tc-0930000000-5238473738390cc4bf87
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  41 2.07 21
  43 14.62 146
  59 1.06 11
  60 1.85 19
  61 4.77 48
  74 1.19 12
  85 2.68 27
  89 1.73 17
  102 1.43 14
  116 8.25 83
  117 1.16 12
  118 99.99 999
  119 6 60
  120 9.08 91
  129 2.76 28
  134 9.68 97
  144 4.87 49
  145 13.06 131
  146 4.77 48
  147 2.53 25
  159 1.92 19
  160 11.65 117
  161 1.83 18
  162 82.09 821
  163 6.16 62
  164 7.47 75
  173 2 20
  176 4.71 47
  178 17.49 175
  179 1.23 12
  180 1.72 17
  187 1.24 12
  189 44.36 444
  190 5.12 51
  191 4.41 44
  204 43.1 431
  205 4.78 48
  206 8.88 89
  231 27.37 274
  232 3.64 36
  233 2.84 28
  290 44.54 445
  291 6.66 67
  292 4.65 47
//