ACCESSION: MSBNK-EPA-ENTACT_AGILENT000970
RECORD_TITLE: 4-Chlorobenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Chlorobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅ClO₃S
CH$EXACT_MASS: 191.9647924664
CH$SMILES: OS(=O)(=O)C1C=CC(Cl)=CC=1
CH$IUPAC: InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
CH$LINK: CAS 98-66-8
CH$LINK: INCHIKEY RJWBTWIBUIGANW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7400

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 190.9575160147
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-1e419236a29bfb75acb5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  34.969401 2.44213 24
  41.003288 1.086144 10
  79.957363 99.999996 999
  79.990378 5.551637 55
  80.965188 2.158793 21
  126.995616 2.148798 21
//