ACCESSION: MSBNK-Athens_Univ-AU233401
RECORD_TITLE: Flufenoxuron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2334

CH$NAME: Flufenoxuron
CH$NAME: N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₁ClF₆N₂O₃
CH$EXACT_MASS: 488.0362392
CH$SMILES: FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F
CH$IUPAC: InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
CH$LINK: CAS 101463-69-8
CH$LINK: CHEBI 39382
CH$LINK: KEGG C18430
CH$LINK: PUBCHEM CID:91766
CH$LINK: INCHIKEY RYLHNOVXKPXDIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82863
CH$LINK: COMPTOX DTXSID1041978

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.809 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 322.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 489.0435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000l-0200900000-290c9613c96c53ca7c60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0131 C2H3F6+ 10 141.0133 -1.85
  158.0397 C7H7FO3+ 13 158.0374 14.8
  159.0423 C6[13]CH7FO3+ 1 159.0413 6.43
  489.0425 C21H12ClF6N2O3+ 1 489.0435 -2.15
  490.0461 C20[13]CH12ClF6N2O3+ 1 490.0474 -2.68
  491.0402 C21H12[37]ClF6N2O3+ 1 491.0411 -1.89
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  141.0131 708 52
  158.0397 5624 414
  159.0423 636 46
  489.0425 13548 999
  490.0461 3600 265
  491.0402 5396 397
//