ACCESSION: MSBNK-Eawag-EQ01121505
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000f-0901000000-11ec7284367dbe72a01a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.9743 CHClF+ 1 66.9745 -3.04
  84.9648 CClF2+ 1 84.9651 -3.69
  90.9744 C3HClF+ 1 90.9745 -1.03
  107.0103 C4H2F3+ 1 107.0103 -0.53
  114.0151 C5H2F2N+ 1 114.015 0.86
  123.995 C6H3ClN+ 4 123.9949 1.04
  137.974 C6HClNO+ 2 137.9741 -0.65
  140.0308 C7H4F2N+ 1 140.0306 1.24
  141.0146 C7H3F2O+ 3 141.0146 -0.12
  141.0259 C6H3F2N2+ 1 141.0259 -0.14
  148.0303 C7H3FN3+ 4 148.0306 -1.39
  150.0161 C5H3F3NO+ 2 150.0161 0
  157.9805 C6H2ClFNO+ 3 157.9803 0.91
  158.0412 C7H6F2NO+ 2 158.0412 0.15
  158.9639 C6H3Cl2N+ 4 158.9637 1.43
  159.9762 C6HClF2N+ 1 159.976 1.01
  165.9862 C5H3ClF2NO+ 5 165.9866 -2.04
  167.9821 C5F4O2+ 2 167.9829 -5
  174.9585 C6H3Cl2NO+ 6 174.9586 -0.83
  176.9745 C6H5Cl2NO+ 7 176.9743 1.02
  179.9824 C6H2ClF3N+ 2 179.9822 0.64
  180.9899 C6H3ClF3N+ 4 180.9901 -0.95
  186.9588 C7H3Cl2NO+ 6 186.9586 0.77
  197.9931 CHF5N3O3+ 8 197.9933 -0.95
  202.9535 C7H3Cl2NO2+ 4 202.9535 -0.15
  212.0083 C7H6ClF3NO+ 8 212.0085 -0.5
  283.9973 C14H8Cl2F2+ 10 283.9966 2.42
  285.9469 C11H3Cl2FNO3+ 6 285.9469 0.16
  313 C7H9Cl2F4N3O2+ 9 313.0002 -0.66
  334.9368 C12H4Cl3F2N2O+ 4 334.9352 4.8
  346.9601 C10H7Cl3F3N3O+ 10 346.9601 -0.16
  382.9364 C13H5Cl3F3N2O2+ 5 382.9363 0.12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  66.9743 38519.4 9
  84.9648 24862.8 5
  90.9744 34969.8 8
  107.0103 36496.2 8
  114.0151 28209 6
  123.995 338597.1 80
  137.974 44822.6 10
  140.0308 109260.1 25
  141.0146 4198870.5 999
  141.0259 243233.2 57
  148.0303 49979 11
  150.0161 34510.6 8
  157.9805 147158.2 35
  158.0412 238743.6 56
  158.9639 735169.2 174
  159.9762 273316.2 65
  165.9862 52827.6 12
  167.9821 85246.8 20
  174.9585 82464.3 19
  176.9745 21988.7 5
  179.9824 832230.4 198
  180.9899 69131.5 16
  186.9588 2878192.5 684
  197.9931 680357.7 161
  202.9535 295887.5 70
  212.0083 44067.7 10
  283.9973 63723.5 15
  285.9469 31950.6 7
  313 227188.3 54
  334.9368 42632.8 10
  346.9601 1298384.5 308
  382.9364 45669.5 10
//