ACCESSION: MSBNK-Eawag-EQ00351807
RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 120%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 11.176 min

MS$FOCUSED_ION: BASE_PEAK 311.0397
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53
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$SPLASH: splash10-03dl-6900000000-9414648ccb7d70fe76cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 -0.13
  63.0229 C5H3+ 1 63.0229 0.19
  74.0152 C6H2+ 1 74.0151 1.03
  75.0229 C6H3+ 1 75.0229 0.03
  93.0136 C6H2F+ 1 93.0135 0.77
  98.9996 F2HN2O2+ 2 99.0001 -4.55
  100.0182 C7H2N+ 1 100.0182 0.29
  111.0241 C6H4FO+ 2 111.0241 0.49
  113.0197 C6H3F2+ 1 113.0197 0.09
  131.0304 C6H5F2O+ 2 131.0303 0.57
  141.0149 C7H3F2O+ 2 141.0146 1.46
  141.0261 C6H3F2N2+ 1 141.0259 1.66
  148.0307 C12H4+ 1 148.0308 -0.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.0151 943984.3 58
  63.0229 16047363 999
  74.0152 427210.5 26
  75.0229 511885.3 31
  93.0136 1598077.8 99
  98.9996 688448.1 42
  100.0182 2108479 131
  111.0241 1776770.2 110
  113.0197 3896580.2 242
  131.0304 2038470.2 126
  141.0149 7583908 472
  141.0261 11553543 719
  148.0307 659149.4 41
//