ACCESSION: MSBNK-Eawag-EQ00351809
RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-03di-9000000000-b2b6f7fb6adec9b29480
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0135 C3H2F+ 1 57.0135 0.33
  61.0073 C5H+ 1 61.0073 0.61
  62.0151 C5H2+ 1 62.0151 0.61
  63.023 C5H3+ 1 63.0229 0.55
  72.984 C3H2Cl+ 1 72.984 0.19
  74.0151 C6H2+ 1 74.0151 0.42
  75.023 C6H3+ 1 75.0229 0.33
  92.0058 C6HF+ 1 92.0057 0.98
  93.0136 C6H2F+ 1 93.0135 1.18
  99.0003 F2HN2O2+ 2 99.0001 2.54
  99.0104 C7HN+ 1 99.0104 0.32
  100.0183 C7H2N+ 1 100.0182 0.75
  113.0198 C6H3F2+ 1 113.0197 0.9
  141.0259 C6H3F2N2+ 1 141.0259 0.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0135 723322.8 31
  61.0073 1584906.5 69
  62.0151 5961965 263
  63.023 22625076 999
  72.984 801708.8 35
  74.0151 4527681 199
  75.023 975328.3 43
  92.0058 808237.1 35
  93.0136 2522895 111
  99.0003 440661.7 19
  99.0104 1883646 83
  100.0183 1643547.6 72
  113.0198 475582 20
  141.0259 468631.6 20
//
