ACCESSION: MSBNK-LCSB-LU076656
RECORD_TITLE: 2-formylbenzenesulfonate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 766
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2226
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2225
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-formylbenzenesulfonate
CH$NAME: 2-formylbenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆O₄S
CH$EXACT_MASS: 185.9987
CH$SMILES: OS(=O)(=O)C1=CC=CC=C1C=O
CH$IUPAC: InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)
CH$LINK: CAS 91-25-8
CH$LINK: PUBCHEM CID:7049
CH$LINK: INCHIKEY SHHKMWMIKILKQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6782

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.866 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 184.9914
MS$FOCUSED_ION: PRECURSOR_M/Z 184.9914
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6987051.647705
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 2.99.2

PK$SPLASH: splash10-004i-9000000000-e7a02d36becab209f456
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.11
  79.9574 O3S- 1 79.9574 0.02
  80.9651 HO3S- 1 80.9652 -0.94
  93.0346 C6H5O- 1 93.0346 0.03
  121.0294 C7H5O2- 1 121.0295 -1.12
  156.9965 C6H5O3S- 1 156.9965 -0.11
  184.9918 C7H5O4S- 1 184.9914 2.22
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0397 59979.4 24
  79.9574 2466232.2 999
  80.9651 25938.2 10
  93.0346 1225178.5 496
  121.0294 6145 2
  156.9965 64521 26
  184.9918 3279.2 1
//