ACCESSION: MSBNK-Eawag-EQ417156
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0702-8900000000-2c9fd3bdb148c749a135
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9984 C3NO- 1 65.9985 -1.46
  74.0036 C5N- 1 74.0036 -0.5
  79.9574 O3S- 1 79.9574 0.44
  86.0035 C6N- 1 86.0036 -0.87
  94.9694 C5Cl- 1 94.9694 0.05
  96.9601 HO4S- 1 96.9601 0.27
  97.9801 C4HClN- 1 97.9803 -2.03
  114.9263 ClO3S- 1 114.9262 0.68
  121.9804 C6HClN- 1 121.9803 1.02
  122.9643 C6ClO- 2 122.9643 -0.27
  158.9411 C6HCl2O- 2 158.941 0.5
  194.9181 C6H2Cl3O- 1 194.9177 2.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9984 79320.4 131
  74.0036 95947.6 159
  79.9574 567117.2 941
  86.0035 221872 368
  94.9694 82402.4 136
  96.9601 535573.2 888
  97.9801 121536.2 201
  114.9263 367648.4 610
  121.9804 159267.4 264
  122.9643 352213.8 584
  158.9411 601843.9 999
  194.9181 326034.2 541
//