ACCESSION: MSBNK-Eawag-EQ434058
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-02mu-9000000000-29f39c0119ef11653ac6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.92
  60.0005 C5- 1 60.0005 -1.31
  62.0036 C4N- 1 62.0036 -0.7
  65.9984 C3NO- 1 65.9985 -2.5
  74.0036 C5N- 1 74.0036 0.03
  86.0032 C6N- 1 86.0036 -4.72
  94.9695 C5Cl- 1 94.9694 0.86
  122.9649 C3H3Cl2N- 2 122.9648 0.99
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0035 51537.3 217
  60.0005 60026 253
  62.0036 109986.7 464
  65.9984 185075.8 781
  74.0036 236530 999
  86.0032 206406.2 871
  94.9695 224514.9 948
  122.9649 52447.3 221
//