MassBank Record: SM845852



 Diflubenzuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM845852
RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8458

CH$NAME: Diflubenzuron CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H9ClF2N2O2 CH$EXACT_MASS: 310.03206 CH$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 D07829 CH$LINK: PUBCHEM CID:37123 CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 34065
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.064 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 309.0247 MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4r-0962000000-d51ae063ca121dd27bda PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0112 C9H2O- 2 126.0111 0.66 151.0068 C7H4ClN2- 3 151.0068 -0.16 156.0266 C7H4F2NO- 2 156.0266 -0.02 246.0128 C13H6ClFNO- 2 246.0127 0.1 289.0186 C14H7ClFN2O2- 1 289.0186 0.23 309.0249 C14H8ClF2N2O2- 1 309.0248 0.44 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 126.0112 247995.9 191 151.0068 485746.1 374 156.0266 994426.1 767 246.0128 10387 8 289.0186 1294085.1 999 309.0249 571947.6 441 //