ACCESSION: MSBNK-Athens_Univ-AU406856
RECORD_TITLE: 4-Hydroxybenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: RAMP 10-30 eV; R=35000; [M-H]-
DATE: 2015.12.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
PUBLICATION: Alygizakis, N. A.; Gago-Ferrero, P.; Hollender, J.; Thomaidis, N. S. Untargeted Time-Pattern Analysis of LC-HRMS Data to Detect Spills and Compounds with High Fluctuation in Influent Wastewater. Journal of Hazardous Materials 2019, 361, 19–29. DOI:10.1016/j.jhazmat.2018.08.073
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4068

CH$NAME: 4-Hydroxybenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆O₄S
CH$EXACT_MASS: 173.9986797
CH$SMILES: c1cc(ccc1O)S(=O)(=O)O
CH$IUPAC: InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
CH$LINK: CAS 98-67-9
CH$LINK: CHEBI 32354
CH$LINK: KEGG C12849
CH$LINK: PUBCHEM CID:4765
CH$LINK: INCHIKEY FEPBITJSIHRMRT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4601
CH$LINK: COMPTOX DTXSID1046421

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 10-30 eV
AC$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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 172.9913
MS$FOCUSED_ION: PRECURSOR_M/Z 172.9914
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-004i-9400000000-05fb9e16955732968c4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9571 O3S- 1 79.9574 -2.94
  172.9903 C6H5O4S- 1 172.9914 -6.3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  79.9571 1840 999
  172.9903 844 458
//