ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004248
RECORD_TITLE: 2-THIOPHENECARBOXYLIC 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$NAME: 2-THIOPHENECARBOXYLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6O2S
CH$EXACT_MASS: 142.00885
CH$SMILES: COC(=O)c(c1)scc1
CH$IUPAC: InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
CH$LINK: CAS 5380-42-7
CH$LINK: INCHIKEY PGBFYLVIMDQYMS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00202082
AC$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: splash10-03di-2900000000-23886da092ff1745f6b5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  38 1.3 13
  39 22.3 223
  57 1.3 13
  81 0.08 1
  82 1.7 17
  83 8.7 87
  97 0.8 8
  111 99.99 999
  112 7 70
  113 4.3 43
  141 2.1 21
  142 3.72 37
  143 2.6 26
  144 1.7 17
//
