ACCESSION: MSBNK-Eawag-EQ00352608
RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-03di-9200000000-a41bf70a53396c87b518
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0134 C3H2F+ 1 57.0135 -1.41
  61.0072 C5H+ 1 61.0073 -1.33
  62.015 C5H2+ 1 62.0151 -0.99
  63.0229 C5H3+ 1 63.0229 -1.2
  74.015 C6H2+ 1 74.0151 -1.13
  75.0228 C6H3+ 1 75.0229 -1.3
  79.0177 C5H3O+ 1 79.0178 -1.24
  83.0288 C5H4F+ 1 83.0292 -3.98
  92.0056 C6HF+ 1 92.0057 -0.68
  93.0134 C6H2F+ 1 93.0135 -0.71
  99.0102 C7HN+ 1 99.0104 -1.45
  100.018 C7H2N+ 1 100.0182 -1.31
  111.0238 C6H4FO+ 1 111.0241 -2.87
  113.0195 C6H3F2+ 1 113.0197 -1.74
  131.0302 C6H5F2O+ 2 131.0303 -0.94
  141.0147 C7H3F2O+ 2 141.0146 0.49
  141.0255 C6H3F2N2+ 1 141.0259 -2.88
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0134 29135 19
  61.0072 48270.7 31
  62.015 197671.3 130
  63.0229 1509474.6 999
  74.015 121245.4 80
  75.0228 28308.6 18
  79.0177 16880.2 11
  83.0288 15439.2 10
  92.0056 24267.6 16
  93.0134 197691.8 130
  99.0102 70420.8 46
  100.018 149911.5 99
  111.0238 24739.7 16
  113.0195 115258.2 76
  131.0302 31857.1 21
  141.0147 32228.6 21
  141.0255 180233.2 119
//
