ACCESSION: MSBNK-Eawag-EQ00352653
RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-00di-0900000000-34ce358513732288dd2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0147 C6H2F- 1 93.0146 0.94
  96.9907 C2F3O- 1 96.9907 0.12
  113.0209 C6H3F2- 1 113.0208 0.64
  136.0206 C7H3FNO- 2 136.0204 1.51
  174.9596 C6H3Cl2NO- 4 174.9597 -0.46
  185.9517 C7H2Cl2NO- 3 185.9519 -0.96
  199.9548 C7H2Cl2N2O- 3 199.955 -0.81
  255.9551 C8H3Cl2F3NO- 4 255.9549 0.69
  258.0003 C13H4ClFN2O- 6 258.0002 0.64
  275.9611 C8H4Cl2F4NO- 7 275.9612 -0.14
  294.9611 C13H4Cl2FNO2- 6 294.9609 0.67
  300.9565 C9H3Cl2F4N2O- 6 300.9564 0.36
  301.991 C14H4ClFN2O3- 3 301.99 3.41
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0147 39117.1 13
  96.9907 161020 53
  113.0209 206095.6 68
  136.0206 35096.6 11
  174.9596 2986202 999
  185.9517 303711.1 101
  199.9548 227493.2 76
  255.9551 119824.7 40
  258.0003 52265.1 17
  275.9611 123102.2 41
  294.9611 64962.3 21
  300.9565 38405.1 12
  301.991 48183.6 16
//
