ACCESSION: MSBNK-Eawag-EQ501054
RECORD_TITLE: 2,5-Dichlorobenzenesulfonic Acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5010

CH$NAME: 2,5-Dichlorobenzenesulfonic Acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₄Cl₂O₃S
CH$EXACT_MASS: 225.9258
CH$SMILES: C1=CC(=C(C=C1Cl)S(=O)(=O)O)Cl
CH$IUPAC: InChI=1S/C6H4Cl2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)
CH$LINK: CAS 88-42-6
CH$LINK: PUBCHEM CID:66616
CH$LINK: INCHIKEY LFXZSGVZSSMCMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59983
CH$LINK: COMPTOX DTXSID7058967

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.752 min

MS$FOCUSED_ION: BASE_PEAK 224.9186
MS$FOCUSED_ION: PRECURSOR_M/Z 224.9185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 186077424
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 2.99.4

PK$SPLASH: splash10-03k9-2950000000-1c4cdbc2c249c00b613f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 0.12
  114.9263 ClO3S- 1 114.9262 0.63
  124.9799 C6H2ClO- 1 124.98 -0.86
  144.9617 C6H3Cl2- 1 144.9617 0.03
  160.9567 C6H3Cl2O- 1 160.9566 0.11
  224.9187 C6H3Cl2O3S- 1 224.9185 0.6
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.9574 7900266.5 388
  114.9263 1471163.9 72
  124.9799 3634704 178
  144.9617 193487.2 9
  160.9567 20318868 999
  224.9187 14969384 735
//