ACCESSION: MSBNK-Athens_Univ-AU233460
RECORD_TITLE: Flufenoxuron; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.776 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 487.0282
MS$FOCUSED_ION: PRECURSOR_M/Z 487.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0fc3-0944000000-afa4c34f357e0a2be545
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0242 C9H7Cl- 11 150.0242 -0.14
  178.9873 C6H5ClFO3- 10 178.9917 -24.69
  180.9882 C6H5[37]ClFO3- 1 180.9882 0.11
  194.9818 C7H3ClF3O- 8 194.983 -6.39
  196.979 C7H3[37]ClF3O- 1 196.9795 -2.67
  222.9767 C11H2ClF2O- 9 222.9768 -0.49
  248.0296 C10H9ClF2NO2- 23 248.0295 0.35
  256.0094 C7H7ClF6O- 24 256.0095 -0.35
  269.035 C14H9ClF3- 21 269.035 -0.1
  283.0004 C16H4ClF2N- 26 283.0006 -0.49
  284.0096 C13H6ClF3NO- 27 284.0095 0.08
  289.0422 C17H6FN2O2- 18 289.0419 1.15
  304.0208 C13H7ClF4NO- 26 304.0158 16.53
  306.0127 C13H7[37]ClF4NO- 1 306.0123 1.44
  329.0106 C17H5ClF3N2- 25 329.0099 2.05
  331.0063 C17H5[37]ClF3N2- 1 331.0064 -0.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  150.0242 816 398
  178.9873 1736 848
  180.9882 416 203
  194.9818 2044 999
  196.979 784 383
  222.9767 412 201
  248.0296 536 261
  256.0094 384 187
  269.035 332 162
  283.0004 404 197
  284.0096 788 385
  289.0422 320 156
  304.0208 932 455
  306.0127 324 158
  329.0106 1244 608
  331.0063 432 211
//