ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008979
RECORD_TITLE: ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₇BrO₂S
CH$EXACT_MASS: 316.01326
CH$SMILES: CCOC(=O)C(C)(CCBr)Sc(c1)cccc1
CH$IUPAC: InChI=1S/C13H17BrO2S/c1-3-16-12(15)13(2,9-10-14)17-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
CH$LINK: INCHIKEY ZFYZGJXPPJKWJM-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$SPLASH: splash10-08fv-9751000000-cb9de0b1b4f3317354e1
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  31 7.63 76
  36 2.61 26
  39 20.66 207
  40 3.66 37
  41 18.43 184
  43 10.46 105
  44 4.5 45
  50 2.86 29
  51 7.93 79
  53 14.46 145
  54 2.72 27
  55 34.32 343
  56 2.34 23
  57 3.02 30
  59 13.9 139
  65 17.34 173
  66 10.39 104
  69 14.34 143
  71 4.6 46
  73 2.05 21
  77 5.85 59
  79 2.03 20
  80 10.73 107
  81 5.01 50
  82 9.76 98
  83 2.32 23
  84 3.19 32
  87 2.64 26
  91 3.13 31
  98 4.81 48
  99 13.12 131
  105 2.69 27
  108 8.83 88
  109 28.7 287
  110 99.99 999
  111 10.27 103
  112 5.07 51
  130 7.11 71
  131 9.24 92
  133 2.21 22
  135 14.75 148
  136 2.77 28
  137 3.23 32
  138 2.26 23
  149 4.73 47
  163 8.49 85
  179 3.52 35
  208 25.52 255
  209 10.03 100
  243 56.98 570
  244 6.86 69
  245 60.79 608
  246 7.7 77
  247 3.1 31
  316 15.68 157
  317 3.73 37
  318 16.38 164
  319 2.95 30
//