ACCESSION: MSBNK-Eawag-EQ434053
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 9.709 min

MS$FOCUSED_ION: BASE_PEAK 280.929
MS$FOCUSED_ION: PRECURSOR_M/Z 280.9293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50955176
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$SPLASH: splash10-000f-0970000000-bd9f9a85bf53f1f28e78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.51
  89.9983 C5NO- 1 89.9985 -2.3
  97.98 C4HClN- 1 97.9803 -2.57
  121.9801 C6HClN- 1 121.9803 -1.37
  137.9749 C6HClNO- 1 137.9752 -2.01
  158.9406 C6HCl2O- 1 158.941 -2.41
  165.9699 C7HClNO2- 2 165.9701 -1.28
  194.9175 C6H2Cl3O- 1 194.9177 -0.85
  201.9467 C7H2Cl2NO2- 1 201.9468 -0.48
  219.9121 C7HCl3NO- 1 219.9129 -3.77
  237.9234 C7H3Cl3NO2- 1 237.9235 -0.55
  280.9291 C8H4Cl3N2O3- 1 280.9293 -0.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9986 114269.5 7
  89.9983 53328.7 3
  97.98 213216.2 14
  121.9801 1145340.1 80
  137.9749 249079.2 17
  158.9406 605284.2 42
  165.9699 1071664.6 74
  194.9175 14286146 999
  201.9467 1073404 75
  219.9121 209440.3 14
  237.9234 12144837 849
  280.9291 136595.7 9
//