ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010269
RECORD_TITLE: 7-(1,3-DITHIAN-2-YL)HEPTANAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KANEMASA S, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 7-(1,3-DITHIAN-2-YL)HEPTANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₀OS₂
CH$EXACT_MASS: 232.09556
CH$SMILES: O=CCCCCCCC(S1)SCCC1
CH$IUPAC: InChI=1S/C11H20OS2/c12-8-5-3-1-2-4-7-11-13-9-6-10-14-11/h8,11H,1-7,9-10H2
CH$LINK: INCHIKEY VPTCGEKIEYXIEX-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-5910000000-d07b790166cbc221e1c8
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  70 5.2 52
  71 20.17 202
  72 12.87 129
  74 6.92 69
  75 26.32 263
  76 3.45 35
  77 6.36 64
  78 9.26 93
  80 4.73 47
  85 7.67 77
  86 7.31 73
  88 4.92 49
  90 4.02 40
  100 3.13 31
  102 22.68 227
  103 9.6 96
  105 4.61 46
  119 99.99 999
  120 6.52 65
  121 9.21 92
  124 5.94 59
  125 3.55 36
  129 8.83 88
  133 3.8 38
  134 3.24 32
  232 24.9 249
  233 3.61 36
  234 3.13 31
//