ACCESSION: MSBNK-CASMI_2016-SM848751
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 NEGATIVE
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 14.172 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 487.029
MS$FOCUSED_ION: PRECURSOR_M/Z 487.029
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$SPLASH: splash10-0zi9-0926800000-516d331b4a3bb3ccf566
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0124 F4H3O- 1 95.0126 -1.53
  104.0131 CH2F4N- 1 104.0129 1.62
  124.02 C6H3FNO- 1 124.0204 -3.52
  136.0402 C7H6NO2- 1 136.0404 -1.72
  150.0236 C7H3FN2O- 3 150.0235 0.44
  156.0267 C7H4F2NO- 2 156.0266 0.08
  178.9881 C7H3ClF3- 2 178.9881 0.15
  194.9831 C7H3ClF3O- 2 194.983 0.28
  222.9778 C8H3ClF3O2- 2 222.9779 -0.68
  238.0485 C12H7F3NO- 4 238.0485 0.07
  241.9998 C11H2F4O2- 5 241.9996 0.62
  248.0332 C10H8ClF3N2- 3 248.0334 -0.84
  249.0184 C7H8ClF4NO2- 3 249.0185 -0.58
  256.015 C12H4F4O2- 4 256.0153 -1.17
  268.0392 C13H6F4NO- 5 268.0391 0.38
  269.0368 C14H6FN2O3- 5 269.0368 0.2
  283.0019 C13H5ClF3NO- 5 283.0017 0.67
  284.0095 C13H6ClF3NO- 5 284.0095 -0.13
  289.043 C14H7F2N2O3- 4 289.043 0.06
  304.0158 C13H7ClF4NO- 7 304.0158 -0.04
  327.0161 C11H8ClF4N2O3- 4 327.0165 -1.31
  329.011 C14H6ClF4N2O- 7 329.011 0.04
  367.0502 C20H7F4N2O- 2 367.05 0.51
  396.042 C14H10ClF5N4O2- 7 396.0418 0.47
  411.04 C21H7F4N2O3- 2 411.0398 0.4
  444.0217 C20H9ClF6NO2- 1 444.0231 -3.25
  447.0166 C21H8ClF4N2O3- 1 447.0165 0.17
  467.0227 C21H9ClF5N2O3- 1 467.0227 -0.12
  487.0291 C21H10ClF6N2O3- 1 487.029 0.32
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  95.0124 17977.4 38
  104.0131 118643.4 253
  124.02 32454.8 69
  136.0402 5230.2 11
  150.0236 66351.9 141
  156.0267 467900.1 999
  178.9881 122095.5 260
  194.9831 189910.5 405
  222.9778 6838.9 14
  238.0485 18470.4 39
  241.9998 5705.7 12
  248.0332 21693.9 46
  249.0184 6545.6 13
  256.015 11032.9 23
  268.0392 4438.5 9
  269.0368 64060 136
  283.0019 24902.6 53
  284.0095 65443.8 139
  289.043 95275.2 203
  304.0158 357748.2 763
  327.0161 6487.6 13
  329.011 318778.2 680
  367.0502 8317.8 17
  396.042 4492.2 9
  411.04 199075.5 425
  444.0217 8501.6 18
  447.0166 138758.5 296
  467.0227 202395.5 432
  487.0291 392028.8 837
//