ACCESSION: MSBNK-Athens_Univ-AU238862
RECORD_TITLE: Benzenesulfonic acid; LC-ESI-QTOF; MS2; CE: Ramp 18.3-27.4 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2388

CH$NAME: Benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆O₃S
CH$EXACT_MASS: 158.0037651
CH$SMILES: OS(=O)(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
CH$LINK: CAS 98-11-3
CH$LINK: CHEBI 64455
CH$LINK: PUBCHEM CID:7371
CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7093
CH$LINK: COMPTOX DTXSID9024568

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.3-27.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.618 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0131
MS$FOCUSED_ION: PRECURSOR_M/Z 156.9965
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-9800000000-a07146b4de236da176ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0125 C2H3O2- 1 59.0139 -22.99
  79.9556 O3S- 1 79.9574 -21.62
  156.9963 C6H5O3S- 1 156.9965 -1.41
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.0125 568 441
  79.9556 748 581
  156.9963 1284 999
//