ACCESSION: MSBNK-Eawag-EQ01121556
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9300000000-ff6da65f6bef8ff0cdd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0085 C6H- 2 73.0084 1.85
  93.0146 C6H2F- 2 93.0146 -0.54
  174.9598 C6H3Cl2NO- 6 174.9597 0.51
  195.9782 C6H2ClF3NO- 3 195.9782 -0.46
  199.9548 C7H2Cl2N2O- 5 199.955 -0.81
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  73.0085 59868.1 94
  93.0146 630461.6 999
  174.9598 116849.8 185
  195.9782 94483.5 149
  199.9548 59390 94
//