MassBank Record: MSBNK-EPA-ENTACT_AGILENT000937

2,5-Dimethylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000937
RECORD_TITLE: 2,5-Dimethylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: 2,5-Dimethylbenzenesulfonic acid
CH$NAME: DTXSID5041641
CH$NAME: p-Xylenesulfonic acid
CH$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/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
CH$LINK: CAS 609-54-1
CH$LINK: INCHIKEY IRLYGRLEBKCYPY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11868

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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

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

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PK$SPLASH: splash10-004r-8900000000-29abe67a0ed4a43eb583
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.957363 100.000001 999
  79.990378 5.299148 52
  121.065888 23.753975 237
  185.027788 92.2344 921
//