ACCESSION: MSBNK-Eawag-EQ00352607
RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-03dl-6900000000-3ea6b104355ee32f0606
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0072 C5H+ 1 61.0073 -1.02
  62.015 C5H2+ 1 62.0151 -1.18
  63.0228 C5H3+ 1 63.0229 -1.33
  74.0149 C6H2+ 1 74.0151 -2.16
  75.0228 C6H3+ 1 75.0229 -2.01
  83.029 C5H4F+ 1 83.0292 -2.14
  93.0134 C6H2F+ 1 93.0135 -0.96
  99.0103 C7HN+ 1 99.0104 -0.53
  100.018 C7H2N+ 1 100.0182 -1.69
  109.0283 C6H5O2+ 1 109.0284 -1.32
  111.024 C6H4FO+ 1 111.0241 -0.67
  113.0196 C6H3F2+ 1 113.0197 -1.33
  131.0302 C6H5F2O+ 2 131.0303 -0.94
  141.0147 C7H3F2O+ 2 141.0146 0.17
  141.0259 C6H3F2N2+ 1 141.0259 0.25
  148.0303 C4H5F5+ 2 148.0306 -2.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.0072 14109.8 13
  62.015 72165.3 67
  63.0228 1072398.4 999
  74.0149 27409.3 25
  75.0228 13597.9 12
  83.029 21780.4 20
  93.0134 103530.5 96
  99.0103 14821.9 13
  100.018 129803.6 120
  109.0283 25543.7 23
  111.024 98553.6 91
  113.0196 234419.2 218
  131.0302 117111.6 109
  141.0147 419385.9 390
  141.0259 702654.1 654
  148.0303 39416.4 36
//
