ACCESSION: MSBNK-Athens_Univ-AU233257
RECORD_TITLE: Diflubenzuron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 2332

CH$NAME: Diflubenzuron
CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₉ClF₂N₂O₂
CH$EXACT_MASS: 310.0320616
CH$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 D07829
CH$LINK: PUBCHEM CID:37123
CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34065
CH$LINK: COMPTOX DTXSID1024049

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.570 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 309.0238
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4r-0973000000-5a5b699f42690cfd9ab1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0075 C4H5ClFN2O- 5 151.008 -3.2
  153.0041 C4H5[37]ClFN2O- 1 153.0045 -2.78
  156.0266 C10H3FN- 4 156.0255 7.07
  157.0276 C9[13]CH3FN- 1 157.0283 -4.36
  289.0176 C14H7ClFN2O2- 1 289.0186 -3.23
  290.0181 C13[13]CH7ClFN2O2- 1 290.0214 -11.25
  291.014 C14H7[37]ClFN2O2- 1 291.0151 -3.6
  309.0235 C14H8ClF2N2O2- 1 309.0248 -4.12
  310.0283 C13[13]CH8ClF2N2O2- 1 310.0276 2.19
  311.019 C14H8[37]ClF2N2O2- 1 311.0213 -7.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  151.0075 2200 361
  153.0041 700 115
  156.0266 6076 999
  157.0276 700 115
  289.0176 5260 864
  290.0181 1076 176
  291.014 1616 265
  309.0235 2484 408
  310.0283 608 99
  311.019 888 146
//