ACCESSION: MSBNK-Eawag-EQ01121503
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 45%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-572
AC$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 15.243 min

MS$FOCUSED_ION: BASE_PEAK 539.9705
MS$FOCUSED_ION: PRECURSOR_M/Z 539.9702
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$SPLASH: splash10-001i-0609000000-216ffd1fa2a8702ff983
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0308 C7H4F2N+ 1 140.0306 1.35
  141.0147 C7H3F2O+ 3 141.0146 0.42
  158.0413 C7H6F2NO+ 2 158.0412 0.63
  186.9587 C7H3Cl2NO+ 6 186.9586 0.61
  311.9913 C10H7Cl2F3N3O+ 9 311.9913 0.11
  327.9617 C10H7Cl3F2N3O+ 11 327.9617 -0.04
  334.9349 C12H4Cl3F2N2O+ 6 334.9352 -0.76
  338.9473 C12H3Cl2F4NO2+ 9 338.9471 0.49
  346.96 C10H7Cl3F3N3O+ 10 346.9601 -0.33
  362.9299 C13H4Cl3F2N2O2+ 5 362.9301 -0.62
  382.9367 C13H5Cl3F3N2O2+ 5 382.9363 1.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  140.0308 45130.4 6
  141.0147 2585942.5 349
  158.0413 3462394.2 467
  186.9587 1409523.6 190
  311.9913 60778 8
  327.9617 65250.3 8
  334.9349 57445.5 7
  338.9473 340347.1 45
  346.96 2134952 288
  362.9299 236620.1 31
  382.9367 7392543 999
//