ACCESSION: MSBNK-Eawag-EQ00351808
RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-9200000000-409cc3d088ba4c77eae5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 1.14
  61.0073 C5H+ 1 61.0073 0.17
  62.0151 C5H2+ 1 62.0151 0.54
  63.0229 C5H3+ 1 63.0229 0.37
  72.984 C3H2Cl+ 1 72.984 1.03
  74.0151 C6H2+ 1 74.0151 0
  75.0229 C6H3+ 1 75.0229 0.23
  93.0136 C6H2F+ 1 93.0135 1.01
  98.9998 F2HN2O2+ 2 99.0001 -2.24
  99.0103 C7HN+ 1 99.0104 -0.91
  100.0182 C7H2N+ 1 100.0182 0.29
  111.0242 C6H4FO+ 2 111.0241 0.84
  113.0197 C6H3F2+ 1 113.0197 0.09
  131.0305 C6H5F2O+ 2 131.0303 1.51
  141.0257 C6H3F2N2+ 1 141.0259 -1.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0136 429911.9 16
  61.0073 672831.5 26
  62.0151 3030926.5 117
  63.0229 25760290 999
  72.984 472823.8 18
  74.0151 1971114.1 76
  75.0229 989867.3 38
  93.0136 3323231.8 128
  98.9998 720143.2 27
  99.0103 940269.7 36
  100.0182 3079987.2 119
  111.0242 693977.9 26
  113.0197 2080912.4 80
  131.0305 824366 31
  141.0257 3412133.2 132
//
