MassBank Record: SM845803



 Diflubenzuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM845803
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 12.074 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.0862 MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 MS$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: splash10-0a4i-0900000000-e2755cab4c400036ab0e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0573 C6H7N+ 1 93.0573 -0.09 113.0198 C6H3F2+ 1 113.0197 0.45 126.0104 C6H5ClN+ 2 126.0105 -0.91 128.0261 C6H7ClN+ 2 128.0262 -0.35 140.0306 C7H4F2N+ 1 140.0306 -0.54 141.0145 C7H3F2O+ 2 141.0146 -0.76 158.0412 C7H6F2NO+ 2 158.0412 -0.08 311.0393 C14H10ClF2N2O2+ 1 311.0393 -0.02 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 93.0573 32649.5 1 113.0198 37221.5 1 126.0104 53828.1 1 128.0261 198764.4 7 140.0306 219804.5 7 141.0145 13284306 470 158.0412 28235388 999 311.0393 2269448.2 80 //