ACCESSION: MSBNK-Eawag-EQ00352652
RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485
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 13.319 min
MS$FOCUSED_ION: BASE_PEAK 458.9744
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02
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: splash10-00b9-0692100000-0890e25ba029bcdef94d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9907 C2F3O- 1 96.9907 -0.03
  113.0209 C6H3F2- 1 113.0208 0.23
  116.997 C2HF4O- 1 116.9969 0.96
  136.0203 C7H3FNO- 2 136.0204 -1.07
  156.0267 C7H4F2NO- 2 156.0266 0.21
  174.9596 C6H3Cl2NO- 4 174.9597 -0.73
  185.9522 C7H2Cl2NO- 4 185.9519 1.5
  199.9547 C7H2Cl2N2O- 3 199.955 -1.42
  255.9549 C8H3Cl2F3NO- 5 255.9549 -0.2
  258.0001 C13H4ClFN2O- 8 258.0002 -0.07
  275.961 C8H4Cl2F4NO- 6 275.9612 -0.58
  284.987 C6H4ClF6N2O2- 7 284.9871 -0.35
  300.9563 C9H3Cl2F4N2O- 6 300.9564 -0.35
  301.9902 C14H4ClFN2O3- 3 301.99 0.58
  402.9924 C16H5ClF5N2O3- 1 402.9914 2.28
  438.9683 C16H6Cl2F5N2O3- 1 438.9681 0.4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  96.9907 124967.6 85
  113.0209 82583.3 56
  116.997 83125.2 56
  136.0203 67342.5 46
  156.0267 72161.5 49
  174.9596 1011336.6 691
  185.9522 45617.2 31
  199.9547 42217.1 28
  255.9549 211425.8 144
  258.0001 58684.3 40
  275.961 1461382.2 999
  284.987 96629.5 66
  300.9563 246604.1 168
  301.9902 361650.5 247
  402.9924 65524.8 44
  438.9683 312675.3 213
//
