ACCESSION: MSBNK-Athens_Univ-AU233457
RECORD_TITLE: Flufenoxuron; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.811 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 487.0276
MS$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$SPLASH: splash10-000i-0201900000-1b30131befe87276b0f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0265 C7H4F2NO- 10 156.0266 -1.23
  157.0292 C6[13]CH4F2NO- 1 157.0294 -1.31
  194.9835 C2F5N2O3- 10 194.9835 -0.01
  269.0353 C9H6F5N2O2- 21 269.0355 -0.66
  289.0414 C16H8F3O2- 19 289.0482 -23.55
  290.0536 C15[13]CH8F3O2- 1 290.051 9.15
  304.014 C16H6ClF3N- 26 304.0146 -1.98
  305.0169 C15[13]CH6ClF3N- 1 305.0174 -1.65
  306.0098 C16H6[37]ClF3N- 1 306.0111 -4.47
  329.0071 C20H5ClFNO- 24 329.0049 6.59
  331.0018 C20H5[37]ClFNO- 1 331.0014 1.01
  411.0387 C21H7F4N2O3- 8 411.0398 -2.68
  412.0342 C20[13]CH7F4N2O3- 1 412.0426 -20.48
  412.0517 C20[13]CH7F4N2O3- 1 412.0426 22.1
  431.0476 C21H8F5N2O3- 2 431.0461 3.62
  447.0131 C20H10ClF6O3- 4 447.0228 -21.72
  448.0329 C19[13]CH10ClF6O3- 1 448.0256 16.18
  449.0111 C20H10[37]ClF6O3- 1 449.0193 -18.34
  449.0327 C21H10ClF4N2O3- 3 449.0322 1.21
  455.02 C20H9ClF5N2O3- 2 455.0227 -6.05
  467.0193 C21H9ClF5N2O3- 1 467.0227 -7.26
  468.0197 C20[13]CH9ClF5N2O3- 1 468.0255 -12.55
  469.0167 C21H9[37]ClF5N2O3- 1 469.0192 -5.45
  487.0266 C21H10ClF6N2O3- 1 487.029 -4.84
  488.032 C20[13]CH10ClF6N2O3- 1 488.0318 0.56
  489.0236 C21H10[37]ClF6N2O3- 1 489.0255 -3.88
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  156.0265 7964 525
  157.0292 540 35
  194.9835 1128 74
  269.0353 692 45
  289.0414 2080 137
  290.0536 400 26
  304.014 3164 208
  305.0169 360 23
  306.0098 708 46
  329.0071 1216 80
  331.0018 356 23
  411.0387 1824 120
  412.0342 316 20
  412.0517 372 24
  431.0476 436 28
  447.0131 996 65
  448.0329 316 20
  449.0111 476 31
  449.0327 344 22
  455.02 380 25
  467.0193 4860 320
  468.0197 1140 75
  469.0167 1320 87
  487.0266 15132 999
  488.032 2564 169
  489.0236 4100 270
//