ACCESSION: MSBNK-Eawag-EQ00330355
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 75%; 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 3303
CH$NAME: Lufenuron
CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H8Cl2F8N2O3
CH$EXACT_MASS: 509.9784232
CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl
CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
CH$LINK: CAS 103055-07-8
CH$LINK: CHEBI 39384
CH$LINK: KEGG C18434
CH$LINK: PUBCHEM CID:71777
CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64813
AC$INSTRUMENT: Q Exactive Plus
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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535
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 14.428 min
MS$FOCUSED_ION: BASE_PEAK 508.9711
MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46
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: splash10-00dl-3900000000-a25b1dc39c3bb2f01c06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0083 C6H- 1 73.0084 -1.22
  74.0037 C5N- 1 74.0036 0.59
  93.0146 C6H2F- 1 93.0146 0.21
  113.0209 C6H3F2- 1 113.0208 0.7
  130.9927 C3F5- 1 130.9926 0.72
  146.9875 C3F5O- 3 146.9875 0.02
  165.9701 C7HClNO2- 2 165.9701 -0.28
  174.9596 C6H3Cl2NO- 4 174.9597 -0.46
  199.955 C7H2Cl2N2O- 3 199.955 0.34
  201.9469 C7H2Cl2NO2- 2 201.9468 0.47
  201.968 C8ClF3N- 3 201.9677 1.58
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.0083 80458.3 41
  74.0037 44921.6 23
  93.0146 1137099.9 588
  113.0209 575936.5 298
  130.9927 105934.5 54
  146.9875 522083 270
  165.9701 309518.2 160
  174.9596 1929652.4 999
  199.955 260461.5 134
  201.9469 131048.2 67
  201.968 97930.2 50
//
