MassBank Record: SM869553



 Benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: SM869553
RECORD_TITLE: Benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8695

CH$NAME: Benzenesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6O3S CH$EXACT_MASS: 158.0038 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$LINK: CHEMSPIDER 7093
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.619 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0359 MS$FOCUSED_ION: PRECURSOR_M/Z 156.9965 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0900000000-91d5fb84669c5860ac49 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 156.9965 C6H5O3S- 1 156.9965 0.05 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 156.9965 162401.2 999 //