ACCESSION: MSBNK-Eawag-EQ417256
RECORD_TITLE: Chlorothalonil-TP SYN507900; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-03di-3900000000-31b3ee363e3ad2ff97b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.57
  86.0036 C6N- 1 86.0036 0.28
  88.0067 C5N2- 1 88.0067 0.25
  89.9985 C5NO- 1 89.9985 -0.21
  112.0068 C7N2- 1 112.0067 0.69
  113.9985 C7NO- 1 113.9985 -0.09
  122.9757 C5ClN2- 1 122.9755 0.97
  134.9758 C6ClN2- 1 134.9755 2.03
  146.9756 C7ClN2- 1 146.9755 0.03
  183.9365 C7Cl2NO- 1 183.9362 1.65
  244.9091 C8Cl3N2O- 1 244.9082 3.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.9986 351617.7 362
  86.0036 89777.3 92
  88.0067 132868.1 136
  89.9985 167521.2 172
  112.0068 969738.6 999
  113.9985 388848 400
  122.9757 205665.6 211
  134.9758 40808.1 42
  146.9756 285195 293
  183.9365 179608.6 185
  244.9091 41544.9 42
//