ACCESSION: MSBNK-Eawag-EQ00351851
RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3518
CH$NAME: Diflubenzuron
CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H9ClF2N2O2
CH$EXACT_MASS: 310.0320616
CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
CH$LINK: CAS 35367-38-5
CH$LINK: CHEBI 34703
CH$LINK: KEGG C14427
CH$LINK: PUBCHEM CID:37123
CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34065
AC$INSTRUMENT: Q Exactive Plus
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 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min
MS$FOCUSED_ION: BASE_PEAK 309.0248
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4r-0970000000-1b67521051bb15faf0af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0212 C6H3F2- 1 113.0208 3.4
  151.0067 C7H4ClN2- 2 151.0068 -1.28
  156.0266 C7H4F2NO- 2 156.0266 -0.27
  289.0185 C14H7ClFN2O2- 1 289.0186 -0.12
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  113.0212 126162.5 20
  151.0067 965495.8 160
  156.0266 6016848.5 999
  289.0185 5586130.5 927
//
