ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009645
RECORD_TITLE: ETHYL 3,5-DIMETHYL-4-METHYLSULFONYLBENZOATE; 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$NAME: ETHYL 3,5-DIMETHYL-4-METHYLSULFONYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₄S
CH$EXACT_MASS: 256.07693
CH$SMILES: CCOC(=O)c(c1)cc(C)c(c(C)1)S(C)(=O)=O
CH$IUPAC: InChI=1S/C12H16O4S/c1-5-16-12(13)10-6-8(2)11(9(3)7-10)17(4,14)15/h6-7H,5H2,1-4H3
CH$LINK: INCHIKEY KZEWHBQUQSKYAE-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$SPLASH: splash10-0a6r-5970000000-3ea8baeaf2c5e7248ed5
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  26 1.1 11
  27 8.8 88
  29 14.8 148
  31 0.13 1
  39 6.8 68
  40 1.6 16
  41 1.9 19
  43 0.78 8
  44 2.6 26
  45 3.8 38
  50 2.2 22
  51 0.89 9
  52 3.3 33
  53 5.9 59
  55 1.6 16
  62 0.18 2
  63 9 90
  64 3 30
  65 7.6 76
  66 0.12 1
  67 1.1 11
  74 1.1 11
  75 2.2 22
  76 0.3 3
  77 30 300
  78 13 130
  79 5.6 56
  81 0.11 1
  89 3.7 37
  90 1.1 11
  91 15.5 155
  92 0.32 3
  93 3.8 38
  97 1.1 11
  98 1.2 12
  102 0.66 7
  103 32.7 327
  104 21 210
  105 7.6 76
  109 0.18 2
  117 2.4 24
  119 3.8 38
  120 4.5 45
  121 0.85 9
  122 1.1 11
  123 1.4 14
  131 13.2 132
  132 1.88 19
  133 12.1 121
  134 1.8 18
  135 1.4 14
  136 0.11 1
  137 2.8 28
  147 5.2 52
  148 8.5 85
  149 3.12 31
  150 3.9 39
  151 2.9 29
  163 2.1 21
  165 1.93 19
  166 2.4 24
  176 8.8 88
  177 39.4 394
  178 0.53 5
  179 1.3 13
  182 2 20
  193 41.4 414
  194 0.53 5
  195 2.9 29
  197 1.7 17
  211 45.2 452
  212 0.72 7
  213 3.8 38
  223 1.8 18
  227 2.8 28
  228 1.61 16
  229 2.1 21
  239 2.6 26
  241 11.9 119
  242 0.16 2
  256 99.99 999
  257 15.2 152
  258 6.5 65
//