ACCESSION: MSBNK-Eawag-EQ434056
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0abc-5900000000-5734b29a8f0cf415d36c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.42
  73.9802 C2HClN- 1 73.9803 -1.73
  74.0033 C5N- 1 74.0036 -4.91
  86.0035 C6N- 1 86.0036 -1.35
  89.9986 C5NO- 1 89.9985 0.24
  94.9694 C5Cl- 1 94.9694 0.06
  97.9801 C4HClN- 1 97.9803 -1.79
  121.9801 C6HClN- 1 121.9803 -1.62
  122.9643 C6ClO- 2 122.9643 -0.13
  158.9409 C6HCl2O- 2 158.941 -0.78
  183.936 C7Cl2NO- 2 183.9362 -1.2
  194.9174 C6H2Cl3O- 1 194.9177 -1.39
  219.9124 C7HCl3NO- 1 219.9129 -2.45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.9985 270403.2 225
  73.9802 61273 51
  74.0033 210939 176
  86.0035 349294.6 291
  89.9986 180652.6 150
  94.9694 123319 102
  97.9801 523086.8 436
  121.9801 404327.8 337
  122.9643 579636.4 483
  158.9409 1197308.2 999
  183.936 88745.6 74
  194.9174 558099.9 465
  219.9124 63027.8 52
//