ACCESSION: MSBNK-Eawag-EQ434002
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-21c8713c7b9ad704c516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  222.9121 C7H2Cl3O2+ 1 222.9115 2.65
  248.8906 C8Cl3O3+ 1 248.8908 -0.62
  265.9172 C8H3Cl3NO3+ 1 265.9173 -0.38
  282.9438 C8H6Cl3N2O3+ 1 282.9439 -0.06
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  222.9121 112161.8 6
  248.8906 246009.9 14
  265.9172 17267066 999
  266.9012 100977.2 5
  282.9438 2452017 141
  283.9273 262572.2 15
  297.9434 200427.3 11
//