ACCESSION: MSBNK-Eawag-EQ411455
RECORD_TITLE: Chlorothalonil-TP R417888; 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 4114

CH$NAME: Chlorothalonil-TP R417888
CH$NAME: 2-carbamoyl-3,5,6-trichloro-4-cyanobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₃Cl₃N₂O₄S
CH$EXACT_MASS: 327.8879
CH$SMILES: NC(=O)C1=C(C(Cl)=C(Cl)C(C#N)=C1Cl)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)5(10)6(11)7(18(15,16)17)3(4)8(13)14/h(H2,13,14)(H,15,16,17)
CH$LINK: PUBCHEM CID:138402812
CH$LINK: INCHIKEY JNMMKKYUIIQPDG-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 3.266 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.8806
MS$FOCUSED_ION: PRECURSOR_M/Z 326.8806
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$SPLASH: splash10-05o0-1930000000-6603281f8e41f068ce7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9601 HO4S- 1 96.9601 -0.33
  113.9983 C7NO- 1 113.9985 -2.23
  114.926 ClO3S- 1 114.9262 -1.89
  155.9412 C6Cl2N- 1 155.9413 -0.52
  183.936 C7Cl2NO- 2 183.9362 -1.25
  219.9129 C7HCl3NO- 1 219.9129 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  96.9601 460676.3 305
  113.9983 149374.3 99
  114.926 214059.6 141
  155.9412 822474.6 545
  183.936 1506421.9 999
  219.9129 1020356.8 676
//