ACCESSION: MSBNK-Eawag-EQ417155
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-052f-3900000000-f18513a7ad32c2dfd0cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 1.55
  74.0037 C5N- 1 74.0036 1.66
  79.9574 O3S- 1 79.9574 0.34
  86.0036 C6N- 1 86.0036 -0.34
  96.9601 HO4S- 1 96.9601 0.11
  97.9802 C4HClN- 1 97.9803 -0.79
  114.9263 ClO3S- 1 114.9262 0.55
  121.9803 C6HClN- 1 121.9803 -0.05
  122.9645 C6ClO- 2 122.9643 1.59
  158.9409 C6HCl2O- 2 158.941 -0.46
  194.9177 C6H2Cl3O- 1 194.9177 -0.06
  219.9134 C7HCl3NO- 1 219.9129 2.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9986 102536.6 62
  74.0037 76434 46
  79.9574 375465.6 230
  86.0036 110633.3 67
  96.9601 554308.8 340
  97.9802 241474.5 148
  114.9263 608445.4 373
  121.9803 423016.3 259
  122.9645 271493.9 166
  158.9409 1032543.9 633
  194.9177 1627653 999
  219.9134 119727.5 73
//