ACCESSION: MSBNK-Athens_Univ-AU264803
RECORD_TITLE: Chlorothalonil R611965; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2648

CH$NAME: Chlorothalonil R611965
CH$NAME: 3-carbamoyl-2,4,5-trichlorobenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₄Cl₃NO₃
CH$EXACT_MASS: 266.9256760
CH$SMILES: NC(=O)C1=C(Cl)C(Cl)=CC(C(O)=O)=C1Cl
CH$IUPAC: InChI=1S/C8H4Cl3NO3/c9-3-1-2(8(14)15)5(10)4(6(3)11)7(12)13/h1H,(H2,12,13)(H,14,15)
CH$LINK: CAS 142733-37-7
CH$LINK: PUBCHEM CID:19028628
CH$LINK: INCHIKEY XKFUETYLBPYNKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14051622
CH$LINK: COMPTOX DTXSID10597537

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.888 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 184.1176
MS$FOCUSED_ION: PRECURSOR_M/Z 267.933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0090000000-75c9b7db5376182c78d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  250.9028 C8H2Cl3O3+ 1 250.9064 -14.52
  252.8994 C8H2Cl2[37]ClO3+ 1 252.904 -18.05
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  250.9028 600 999
  252.8994 468 779
//