ACCESSION: MSBNK-CASMI_2016-SM848701
RECORD_TITLE: Flufenoxuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8487

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$EXACT_MASS: 488.03624
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.154 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 489.0436
MS$FOCUSED_ION: PRECURSOR_M/Z 489.0435
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 2.3.1

PK$SPLASH: splash10-0a4l-0900000000-8c2ce8abb31941acfef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0232 C5H3+ 1 63.0229 4.91
  111.0479 C6H6FN+ 1 111.0479 0.43
  113.0197 C6H3F2+ 1 113.0197 -0.49
  140.0306 C7H4F2N+ 1 140.0306 -0.1
  141.0146 C7H3F2O+ 2 141.0146 -0.43
  158.0412 C7H6F2NO+ 2 158.0412 0.21
  286.0244 C13H8ClF3NO+ 5 286.0241 0.89
  306.0304 C13H9ClF4NO+ 7 306.0303 0.36
  489.0439 C21H12ClF6N2O3+ 1 489.0435 0.8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0232 66345.2 2
  111.0479 239956.7 8
  113.0197 65374.1 2
  140.0306 395527 14
  141.0146 17981164 659
  158.0412 27228146 999
  286.0244 42593.8 1
  306.0304 695729.4 25
  489.0439 2545921.5 93
//