ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009672
RECORD_TITLE: (3-METHYLTHIO)BENZYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA

CH$NAME: (3-METHYLTHIO)BENZYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₄O₂S
CH$EXACT_MASS: 258.07145
CH$SMILES: CSc(c2)cc(cc2)COC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H14O2S/c1-18-14-9-5-6-12(10-14)11-17-15(16)13-7-3-2-4-8-13/h2-10H,11H2,1H3
CH$LINK: INCHIKEY TYFATSPQNVLDKD-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$SPLASH: splash10-0a4i-8920000000-3d310dad76bb3572782b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  27 2.7 27
  29 2.3 23
  38 1.9 19
  39 0.54 5
  41 2.6 26
  43 2.9 29
  44 4.3 43
  45 0.86 9
  50 9.7 97
  51 21 210
  52 3 30
  53 0.1 1
  55 1.8 18
  57 2.7 27
  60 1 10
  63 0.28 3
  65 3.2 32
  66 1.3 13
  69 1.6 16
  71 0.13 1
  73 1.3 13
  74 3 30
  75 2.3 23
  76 0.36 4
  77 43.4 434
  78 8.6 86
  79 3 30
  83 0.1 1
  89 3.5 35
  90 1 10
  91 6 60
  93 0.12 1
  94 1.3 13
  97 1.2 12
  103 1 10
  104 0.21 2
  105 99.99 999
  106 8.2 82
  107 1.5 15
  108 0.11 1
  109 3 30
  110 1.2 12
  121 5.6 56
  122 2.7 27
  123 4.2 42
  125 4.6 46
  135 2.9 29
  137 1.02 10
  138 1.5 15
  151 1.5 15
  152 7.4 74
  153 0.47 5
  154 1.8 18
  258 38.5 385
  259 6.7 67
  260 2.5 25
//