ACCESSION: MSBNK-Eawag-EQ417257
RECORD_TITLE: Chlorothalonil-TP SYN507900; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-03dr-9800000000-27a0936b9524bf7de1dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0035 C4N- 1 62.0036 -2.1
  65.9986 C3NO- 1 65.9985 0.8
  86.0036 C6N- 1 86.0036 0.19
  88.0067 C5N2- 1 88.0067 0.6
  89.9986 C5NO- 1 89.9985 1.23
  112.0068 C7N2- 1 112.0067 0.62
  113.9985 C7NO- 1 113.9985 -0.69
  122.9755 C5ClN2- 1 122.9755 -0.39
  146.9754 C7ClN2- 1 146.9755 -0.7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  62.0035 49208.6 75
  65.9986 302262.1 465
  86.0036 262677.2 404
  88.0067 197877.7 304
  89.9986 109691.1 168
  112.0068 648668 999
  113.9985 128762.4 198
  122.9755 50281 77
  146.9754 31683.3 48
//