ACCESSION: MSBNK-EPA-ENTACT_AGILENT002499
RECORD_TITLE: 2,4-Dimethylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2,4-Dimethylbenzenesulfonic acid
CH$NAME: DTXSID80872343
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀O₃S
CH$EXACT_MASS: 186.0350649159
CH$SMILES: CC1C=C(C)C(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
CH$LINK: CAS 88-61-9
CH$LINK: INCHIKEY CHZLVSBMXZSPNN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:23677979

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$FOCUSED_ION: PRECURSOR_M/Z 185.0277884642
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004r-9800000000-9e889ff2a2c6c111aaf9
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.957363 100.000003 999
  79.990378 4.592029 45
  121.065888 31.274762 312
  185.027788 67.544262 674
//