ACCESSION: MSBNK-Eawag-EQ417254
RECORD_TITLE: Chlorothalonil-TP SYN507900; LC-ESI-QFT; MS2; CE: 60%; 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 4172

CH$NAME: Chlorothalonil-TP SYN507900
CH$NAME: 2,3,6-trichloro-5-cyano-4-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₃Cl₃N₂O₂
CH$EXACT_MASS: 263.9260
CH$SMILES: NC(=O)C1=C(Cl)C(C#N)=C(O)C(Cl)=C1Cl
CH$IUPAC: InChI=1S/C8H3Cl3N2O2/c9-4-2(1-12)7(14)6(11)5(10)3(4)8(13)15/h14H,(H2,13,15)
CH$LINK: PUBCHEM CID:14339720
CH$LINK: INCHIKEY WUYYRWIYXBUPBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62939894

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 2.712 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 262.9187
MS$FOCUSED_ION: PRECURSOR_M/Z 262.9187
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$SPLASH: splash10-0159-0980000000-28eb1d405f9c6ffc0070
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.22
  89.9983 C5NO- 1 89.9985 -2.33
  112.0067 C7N2- 1 112.0067 0.41
  113.9984 C7NO- 1 113.9985 -1.56
  122.9755 C5ClN2- 1 122.9755 -0.08
  134.9756 C6ClN2- 1 134.9755 0.22
  146.9755 C7ClN2- 1 146.9755 -0.28
  163.9784 C7HClN2O- 1 163.9783 0.66
  183.9361 C7Cl2NO- 1 183.9362 -0.67
  190.9649 C8ClN2O2- 1 190.9654 -2.63
  219.9128 C7HCl3NO- 1 219.9129 -0.36
  244.9082 C8Cl3N2O- 1 244.9082 0.15
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9986 271449.8 76
  89.9983 81057.7 22
  112.0067 256285.4 72
  113.9984 275492.6 77
  122.9755 248859.6 70
  134.9756 307362.2 86
  146.9755 1285869.1 362
  163.9784 42216.3 11
  183.9361 1903250.5 537
  190.9649 37454.2 10
  219.9128 3539176.2 999
  244.9082 555101.6 156
//