ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004246
RECORD_TITLE: (PHENYLTHIO)ACETIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: (PHENYLTHIO)ACETIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₂S
CH$EXACT_MASS: 182.04015
CH$SMILES: COC(=O)CSc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
CH$LINK: CAS 17277-58-6
CH$LINK: INCHIKEY MUNSXQQODXYRKI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70169395

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-0002-9400000000-fc3b570edb7a201b7420
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  38 1.2 12
  39 12.6 126
  42 3.6 36
  43 0.16 2
  44 2.8 28
  45 99.99 999
  46 2.8 28
  47 0.36 4
  50 6.9 69
  51 20.7 207
  52 1.6 16
  58 0.12 1
  61 1.6 16
  63 2.8 28
  65 20.7 207
  66 0.24 2
  69 8.9 89
  77 22.3 223
  78 4.8 48
  79 1.26 13
  82 2 20
  83 1.2 12
  91 3.2 32
  108 0.36 4
  109 24.7 247
  110 4.4 44
  121 6.5 65
  123 7.92 79
  124 20.3 203
  125 11.7 117
  151 1.2 12
  182 4.22 42
  183 14.6 146
  184 7.7 77
//