ACCESSION: MSBNK-Eawag-EQ00352609
RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-9000000000-c5de9cf8f33abf16adfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0135 C3H2F+ 1 57.0135 -0.74
  61.0072 C5H+ 1 61.0073 -0.89
  62.015 C5H2+ 1 62.0151 -1.12
  63.0229 C5H3+ 1 63.0229 -1.14
  74.015 C6H2+ 1 74.0151 -1.34
  75.0228 C6H3+ 1 75.0229 -2.21
  79.0177 C5H3O+ 1 79.0178 -2.39
  92.0056 C6HF+ 1 92.0057 -0.35
  93.0134 C6H2F+ 1 93.0135 -0.71
  99.0102 C7HN+ 1 99.0104 -1.14
  100.0181 C7H2N+ 1 100.0182 -0.78
  113.0196 C6H3F2+ 1 113.0197 -0.86
  141.0256 C6H3F2N2+ 1 141.0259 -2.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0135 47885.9 35
  61.0072 97508.4 72
  62.015 361578.2 269
  63.0229 1339802.8 999
  74.015 248959.1 185
  75.0228 23192.3 17
  79.0177 31411.2 23
  92.0056 48408.9 36
  93.0134 147375.6 109
  99.0102 118221.2 88
  100.0181 93168.7 69
  113.0196 28761.5 21
  141.0256 29608.3 22
//
