ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 34065
CH$LINK: COMPTOX DTXSID1024049

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//