ACCESSION: MSBNK-Eawag-EQ00352606
RECORD_TITLE: Hexaflumuron; 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 3526
CH$NAME: Hexaflumuron
CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H8Cl2F6N2O3
CH$EXACT_MASS: 459.9816168
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
CH$LINK: CAS 92756-01-9
CH$LINK: CHEBI 39383
CH$LINK: KEGG C18861
CH$LINK: PUBCHEM CID:91741
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82839
AC$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 50-490
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 13.338 min
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06
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-fc2da47587b82c308b61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -1.08
  100.0181 C7H2N+ 1 100.0182 -0.93
  109.0284 C6H5O2+ 2 109.0284 0.22
  111.024 C6H4FO+ 1 111.0241 -0.95
  113.0196 C6H3F2+ 1 113.0197 -1.06
  131.0302 C6H5F2O+ 2 131.0303 -0.71
  140.0304 C7H4F2N+ 1 140.0306 -1.42
  141.0145 C7H3F2O+ 2 141.0146 -1.13
  141.0257 C6H3F2N2+ 1 141.0259 -1.26
  148.0305 C4H5F5+ 2 148.0306 -0.64
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.0229 226708.2 113
  100.0181 35736.4 17
  109.0284 22058.2 11
  111.024 85029.6 42
  113.0196 109162.3 54
  131.0302 102264.1 51
  140.0304 57824.4 29
  141.0145 1989315.9 999
  141.0257 664440.4 333
  148.0305 53438.3 26
//
