ACCESSION: MSBNK-Eawag-EQ417255
RECORD_TITLE: Chlorothalonil-TP SYN507900; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-03yj-1920000000-ef0e63aade58e141d9af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.22
  86.0036 C6N- 1 86.0036 0.01
  88.0067 C5N2- 1 88.0067 -0.18
  89.9987 C5NO- 1 89.9985 2
  112.0068 C7N2- 1 112.0067 1.03
  113.9986 C7NO- 1 113.9985 0.58
  122.9756 C5ClN2- 1 122.9755 0.79
  134.9755 C6ClN2- 1 134.9755 -0.68
  146.9756 C7ClN2- 1 146.9755 0.45
  183.9361 C7Cl2NO- 1 183.9362 -0.75
  219.9128 C7HCl3NO- 1 219.9129 -0.63
  244.9079 C8Cl3N2O- 1 244.9082 -1.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9986 311993 411
  86.0036 37840.8 49
  88.0067 64277.3 84
  89.9987 152610.2 201
  112.0068 644788.5 850
  113.9986 429881.5 567
  122.9756 258192.6 340
  134.9755 168487.7 222
  146.9756 684589.2 903
  183.9361 747236.2 985
  219.9128 757207.9 999
  244.9079 176884.6 233
//