ACCESSION: MSBNK-Eawag-EQ01121551
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11215

CH$NAME: Chlorfluazuron
CH$NAME: N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₉Cl₃F₅N₃O₃
CH$EXACT_MASS: 538.9630
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
CH$IUPAC: InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
CH$LINK: CAS 71422-67-8
CH$LINK: CHEBI 39370
CH$LINK: KEGG C18426
CH$LINK: PUBCHEM CID:91708
CH$LINK: INCHIKEY UISUNVFOGSJSKD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82810

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-570
AC$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 15.232 min

MS$FOCUSED_ION: BASE_PEAK 537.9557
MS$FOCUSED_ION: PRECURSOR_M/Z 537.9557
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-014i-0001090000-dec8cbafae4acbb5d9e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0267 C7H4F2NO- 2 156.0266 0.38
  195.9785 C6H2ClF3NO- 4 195.9782 1.17
  338.9743 C14H6Cl2FN2O3- 7 338.9745 -0.67
  354.9424 C12H5Cl3F3N2O- 6 354.9425 -0.4
  379.937 C16HCl2F3N2O2- 7 379.9373 -0.69
  402.0069 C19H3F5N2O3- 4 402.0069 -0.15
  445.9963 C20H5ClF4N3O3- 1 445.9961 0.42
  517.9496 C20H7Cl3F4N3O3- 1 517.9495 0.22
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  156.0267 618770.9 52
  195.9785 45942.7 3
  338.9743 163720.6 14
  354.9424 1445791.8 123
  379.937 256778.6 21
  402.0069 36849.3 3
  445.9963 970023.5 83
  517.9496 11665286 999
//