ACCESSION: MSBNK-Eawag-EQ434004
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [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 4340

CH$NAME: Chlorothalonil TP SYN548580
CH$NAME: 2,4,5-trichloro-6-hydroxyisophthalamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₅Cl₃N₂O₃
CH$EXACT_MASS: 281.9366
CH$SMILES: NC(=O)c1c(O)c(Cl)c(Cl)c(C(=O)N)c1Cl
CH$IUPAC: InChI=1S/C8H5Cl3N2O3/c9-3-1(7(12)15)4(10)5(11)6(14)2(3)8(13)16/h14H,(H2,12,15)(H2,13,16)
CH$LINK: INCHIKEY XERUIVSANADXCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95570475

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.698 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 282.9439
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38424076
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 2.99.4

PK$SPLASH: splash10-01ba-0090000000-e945d29244e3d5320b7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.9401 C6HCl2O+ 2 158.9399 1.23
  164.906 C5Cl3+ 1 164.906 0.03
  166.9217 C5H2Cl3+ 1 166.9217 0.43
  180.9014 C5Cl3O+ 1 180.9009 2.58
  186.935 C7HCl2O2+ 2 186.9348 1.26
  192.9012 C6Cl3O+ 1 192.9009 1.5
  194.9165 C6H2Cl3O+ 1 194.9166 -0.27
  201.9469 C4H5Cl3N2O+ 1 201.9462 3.54
  204.9009 C7Cl3O+ 1 204.9009 -0.06
  209.9268 C6H3Cl3NO+ 1 209.9275 -3.21
  221.9277 C7H3Cl3NO+ 1 221.9275 0.83
  222.9115 C7H2Cl3O2+ 1 222.9115 -0.16
  229.9407 C8H2Cl2NO3+ 2 229.9406 0.45
  247.9077 C8HCl3NO2+ 1 247.9067 3.71
  248.8908 C8Cl3O3+ 1 248.8908 0.18
  265.9173 C8H3Cl3NO3+ 1 265.9173 0.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  158.9401 36994.5 7
  164.906 77145.3 16
  166.9217 710785.1 148
  180.9014 44516.2 9
  186.935 302608.8 63
  192.9012 262508.5 54
  194.9165 175187.7 36
  201.9469 49837.7 10
  204.9009 736497.3 154
  209.9268 56566.6 11
  221.9277 90178.3 18
  222.9115 3566378 746
  229.9407 742648.3 155
  247.9077 80901.2 16
  248.8908 4771359 999
  265.9173 2370001.5 496
  266.9015 2581359.2 540
  280.916 186462.7 39
//