ACCESSION: MSBNK-Eawag-EQ00330306
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540
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 14.447 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74
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: splash10-0006-0900000000-d55dbee4b8690d27bd06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.05
  93.0135 C6H2F+ 1 93.0135 0.44
  97.0084 C5H2FO+ 2 97.0084 0.06
  100.0182 C7H2N+ 1 100.0182 0.29
  111.0241 C6H4FO+ 2 111.0241 0.22
  113.0197 C6H3F2+ 1 113.0197 -0.05
  131.0304 C6H5F2O+ 2 131.0303 0.69
  140.0307 C7H4F2N+ 1 140.0306 0.54
  141.0148 C7H3F2O+ 2 141.0146 0.82
  141.0259 C6H3F2N2+ 1 141.0259 0.25
  148.0306 C4H5F5+ 2 148.0306 -0.22
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0229 1028678.5 117
  93.0135 92250.9 10
  97.0084 87546.2 10
  100.0182 127355 14
  111.0241 418160.3 47
  113.0197 537012.2 61
  131.0304 458270.5 52
  140.0307 223190 25
  141.0148 8712658 999
  141.0259 3043720.5 348
  148.0306 254952.4 29
//
