ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009638
RECORD_TITLE: ETHYL (3,5-DIMETHYL-4-METHYLTHIO)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$NAME: ETHYL (3,5-DIMETHYL-4-METHYLTHIO)BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂S
CH$EXACT_MASS: 224.08710
CH$SMILES: CCOC(=O)c(c1)cc(C)c(SC)c(C)1
CH$IUPAC: InChI=1S/C12H16O2S/c1-5-14-12(13)10-6-8(2)11(15-4)9(3)7-10/h6-7H,5H2,1-4H3
CH$LINK: INCHIKEY WEWKDUHBBQKMCR-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$SPLASH: splash10-00b9-5940000000-fce003718f7d9112bc48
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  26 1.4 14
  27 9.8 98
  29 17.1 171
  39 0.8 8
  41 2.7 27
  43 3.2 32
  44 2.2 22
  45 1.88 19
  47 2 20
  50 2.3 23
  51 7.6 76
  52 0.23 2
  53 4.8 48
  59 7.4 74
  61 1.1 11
  62 0.18 2
  63 6.7 67
  64 1.7 17
  65 6.8 68
  67 0.21 2
  69 3 30
  70 1.4 14
  71 2.3 23
  74 0.18 2
  75 2.3 23
  76 2 20
  77 18.1 181
  78 0.6 6
  79 5 50
  82 2.8 28
  89 2.8 28
  90 0.19 2
  91 22.3 223
  92 4.5 45
  93 2.8 28
  97 0.21 2
  102 3.4 34
  103 11 110
  104 4.8 48
  105 1.1 11
  106 1.8 18
  107 5.3 53
  109 1.5 15
  111 0.2 2
  115 1.9 19
  117 3.3 33
  118 2.4 24
  119 0.27 3
  120 1.4 14
  121 8.6 86
  122 1.3 13
  123 0.19 2
  131 1.6 16
  132 2.8 28
  133 4.3 43
  134 0.69 7
  135 18.5 185
  136 14 140
  137 9.8 98
  138 0.15 2
  139 1.2 12
  147 1.1 11
  149 5.7 57
  150 0.42 4
  151 7.2 72
  152 2.1 21
  153 1.7 17
  163 0.6 6
  164 1.8 18
  165 4 40
  177 3.7 37
  178 0.12 1
  179 85.2 852
  180 13.3 133
  181 13.8 138
  182 0.17 2
  196 23.2 232
  197 2.8 28
  198 1.2 12
  209 0.91 9
  210 1.2 12
  224 99.99 999
  225 14.7 147
  226 5.8 58
//