ACCESSION: MSBNK-Eawag-EQ01121504
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000g-0903000000-a309425df606026be1ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.031 C7H4F2N+ 1 140.0306 2.88
  141.0147 C7H3F2O+ 3 141.0146 0.1
  157.9562 C6ClFO2+ 3 157.9565 -1.85
  158.0413 C7H6F2NO+ 2 158.0412 0.44
  158.9635 C6H3Cl2N+ 4 158.9637 -1.35
  159.9761 C6HClF2N+ 1 159.976 0.43
  165.9868 C5H3ClF2NO+ 5 165.9866 1.27
  167.9829 C5F4O2+ 3 167.9829 -0.09
  179.9823 C6H2ClF3N+ 2 179.9822 0.47
  186.9588 C7H3Cl2NO+ 6 186.9586 0.77
  197.993 C6H4ClF3NO+ 8 197.9928 0.96
  202.9535 C7H3Cl2NO2+ 4 202.9535 0
  212.0083 C7H6ClF3NO+ 8 212.0085 -0.93
  285.9466 C11H3Cl2FNO3+ 6 285.9469 -0.8
  311.9911 C10H7Cl2F3N3O+ 10 311.9913 -0.58
  319.9729 C12H5Cl2F3N2O+ 9 319.9726 1.21
  320.9808 C12H6Cl2F3N2O+ 8 320.9804 1.46
  327.9616 C10H7Cl3F2N3O+ 11 327.9617 -0.5
  338.9472 C12H3Cl2F4NO2+ 8 338.9471 0.04
  346.96 C10H7Cl3F3N3O+ 10 346.9601 -0.33
  362.9304 C13H4Cl3F2N2O2+ 4 362.9301 0.98
  382.9368 C13H5Cl3F3N2O2+ 5 382.9363 1.16
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  140.031 117468.9 28
  141.0147 4154188.5 999
  157.9562 143076.5 34
  158.0413 1147241.4 275
  158.9635 105184 25
  159.9761 58846.5 14
  165.9868 75339.5 18
  167.9829 60946.8 14
  179.9823 642967.5 154
  186.9588 3293266 791
  197.993 983563.9 236
  202.9535 298800.4 71
  212.0083 51433.2 12
  285.9466 89531.2 21
  311.9911 126452.8 30
  319.9729 239250.5 57
  320.9808 87988.2 21
  327.9616 113961.3 27
  338.9472 229661.4 55
  346.96 2371519.8 570
  362.9304 149988.7 36
  382.9368 894178.9 215
//