ACCESSION: MSBNK-EPA-ENTACT_AGILENT000303
RECORD_TITLE: 2-Methylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Methylbenzenesulfonic acid
CH$NAME: DTXSID2044553
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈O₃S
CH$EXACT_MASS: 172.0194148521
CH$SMILES: CC1=CC=CC=C1S(O)(=O)=O
CH$IUPAC: InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
CH$LINK: CAS 88-20-0
CH$LINK: INCHIKEY LBLYYCQCTBFVLH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6925

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121384004
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00b9-9600000000-39e11d37aa40e7a366bb
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  79.957363 99.999997 999
  79.990378 5.672329 56
  80.026763 1.087452 10
  107.050238 29.842996 298
  171.012138 52.818266 527
//