ACCESSION: MSBNK-Eawag-EQ434054
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 NEGATIVE
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 9.709 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$SPLASH: splash10-0006-0910000000-99515dcc97c35ae69173
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 0.04
  74.0038 C5N- 1 74.0036 2.1
  86.0036 C6N- 1 86.0036 0.07
  89.9985 C5NO- 1 89.9985 0.07
  97.9803 C4HClN- 1 97.9803 -0.39
  121.9801 C6HClN- 1 121.9803 -1.56
  122.9641 C6ClO- 1 122.9643 -1.74
  137.9748 C6HClNO- 1 137.9752 -3.12
  158.9408 C6HCl2O- 2 158.941 -1.45
  165.9697 C7HClNO2- 1 165.9701 -2.48
  166.9769 C7H2ClNO2- NA 166.978 -6.47
  194.9175 C6H2Cl3O- 1 194.9177 -1.08
  201.9464 C7H2Cl2NO2- 1 201.9468 -2.07
  219.9126 C7HCl3NO- 1 219.9129 -1.62
  237.9232 C7H3Cl3NO2- 1 237.9235 -1.19
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.9985 273866.6 25
  74.0038 92014 8
  86.0036 86262.6 8
  89.9985 197030.5 18
  97.9803 816239 76
  121.9801 2158202.5 201
  122.9641 327549.6 30
  137.9748 289229.9 26
  158.9408 2440402.2 227
  165.9697 742466.6 69
  166.9769 81719 7
  194.9175 10707689 999
  201.9464 533352.2 49
  219.9126 333094.7 31
  237.9232 1631718.2 152
//