ACCESSION: MSBNK-Eawag-EQ417152
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [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 4171

CH$NAME: Chlorothalonil-TP R471811
CH$NAME: 2,4-dicarbamoyl-3,5,6-trichlorobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₅Cl₃N₂O₅S
CH$EXACT_MASS: 345.8985
CH$SMILES: NC(=O)C1=C(Cl)C(C(N)=O)=C(C(Cl)=C1Cl)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H5Cl3N2O5S/c9-3-1(7(12)14)4(10)5(11)6(19(16,17)18)2(3)8(13)15/h(H2,12,14)(H2,13,15)(H,16,17,18)
CH$LINK: PUBCHEM CID:138402810
CH$LINK: INCHIKEY NLCNUAPJCIAONV-UHFFFAOYSA-N

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.041 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 346.8881
MS$FOCUSED_ION: PRECURSOR_M/Z 344.8912
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 2.99.1

PK$SPLASH: splash10-0udl-0009000000-efa430d04e9ba812ace4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9601 HO4S- 1 96.9601 0.43
  114.9265 ClO3S- 1 114.9262 2.48
  194.9177 C6H2Cl3O- 1 194.9177 0.25
  237.9235 C7H3Cl3NO2- 2 237.9235 0.11
  280.9292 C8H4Cl3N2O3- 1 280.9293 -0.38
  301.8854 C7H3Cl3NO4S- 1 301.8854 0.16
  308.9144 C8H3Cl2N2O5S- 1 308.9145 -0.31
  344.8912 C8H4Cl3N2O5S- 1 344.8912 0.09
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  96.9601 411030.5 22
  114.9265 253913.6 13
  194.9177 748646.6 40
  237.9235 2874935.5 153
  280.9292 102424.4 5
  301.8854 18661056 999
  308.9144 225876.8 12
  344.8912 17173180 919
//