ACCESSION: MSBNK-Athens_Univ-AU233459
RECORD_TITLE: Flufenoxuron; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.777 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 487.0281
MS$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$SPLASH: splash10-0zir-0539000000-785f8859e2a74ab1f2a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0188 CH3F5N- 8 124.0191 -2.16
  156.0278 C4H5F3NO2- 10 156.0278 -0.1
  178.9877 C7H3ClF3- 9 178.9881 -2.1
  179.9918 C6[13]CH3ClF3- 1 179.9909 4.88
  180.9828 C7H3[37]ClF3- 1 180.9846 -10.06
  194.9836 C9H4ClO3- 10 194.9854 -9.68
  196.9821 C9H4[37]ClO3- 1 196.9819 0.75
  222.9808 C8H2ClF4N- 14 222.9817 -4.38
  248.0301 C10H9ClF2NO2- 23 248.0295 2.07
  269.0321 C6H10ClF4N2O3- 22 269.0322 -0.17
  283 C19HF2O- 24 283.0001 -0.28
  284.0053 C16H5ClF2N- 23 284.0084 -10.83
  285.0176 C15[13]CH5ClF2N- 1 285.0112 22.27
  286.0078 C16H5[37]ClF2N- 1 286.0049 10.03
  289.0416 C9H7F6N2O2- 19 289.0417 -0.32
  304.0133 C16H4F4O2- 24 304.0153 -6.71
  305.0182 C15[13]CH4F4O2- 1 305.0181 0.18
  306.0114 C13H6ClF5N- 25 306.0114 -0.26
  329.0098 C14H6ClF4N2O- 25 329.011 -3.8
  330.0142 C13[13]CH6ClF4N2O- 1 330.0138 1.21
  331.0043 C14H6[37]ClF4N2O- 1 331.0075 -9.74
  348.0041 C20H3F3O3- 23 348.004 0.24
  411.0373 C21H10ClF6- 8 411.0381 -1.97
  447.0179 C21H8ClF4N2O3- 4 447.0165 3.02
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  124.0188 400 82
  156.0278 640 132
  178.9877 2276 470
  179.9918 300 61
  180.9828 768 158
  194.9836 1792 370
  196.9821 624 128
  222.9808 520 107
  248.0301 396 81
  269.0321 432 89
  283 368 76
  284.0053 1456 300
  285.0176 356 73
  286.0078 424 87
  289.0416 800 165
  304.0133 4836 999
  305.0182 632 130
  306.0114 2584 533
  329.0098 2492 514
  330.0142 352 72
  331.0043 688 142
  348.0041 344 71
  411.0373 388 80
  447.0179 472 97
//