ACCESSION: MSBNK-Athens_Univ-AU233458
RECORD_TITLE: Flufenoxuron; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.802 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 487.0283
MS$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: splash10-0zfr-0219200000-1c835ea3292c06173ffd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
156.0257 C10H3FN- 11 156.0255 1.49
178.9881 C7H3ClF3- 8 178.9881 0.01
194.9844 C4H4ClF4O2- 12 194.9841 1.24
284.0032 C11H6ClF5O- 24 284.0033 -0.45
284.0175 C12H7ClF2N2O2- 25 284.017 1.99
289.043 C14H7F2N2O3- 17 289.043 0
304.0137 C10H8ClF5NO2- 25 304.0169 -10.55
305.022 C9[13]CH8ClF5NO2- 1 305.0197 7.3
306.0109 C10H8[37]ClF5NO2- 1 306.0134 -8.24
307.0143 C16H7ClF3O- 29 307.0143 0.11
329.0102 C19H6ClN2O2- 24 329.0123 -6.4
330.0158 C18[13]CH6ClN2O2- 1 330.0151 1.93
331.0031 C19H6[37]ClN2O2- 1 331.0088 -17.39
348.0044 C17H6ClF3NO2- 24 348.0045 -0.32
411.0365 C21H10ClF2N2O3- 8 411.0353 2.75
447.0141 C20H10ClF6O3- 4 447.0228 -19.58
448.0264 C19[13]CH10ClF6O3- 1 448.0256 1.65
449.0112 C20H10[37]ClF6O3- 1 449.0193 -18.1
449.0255 C20H10[37]ClF6O3- 1 449.0193 13.71
455.027 C20H9ClF5N2O3- 1 455.0227 9.27
467.0226 C21H9ClF5N2O3- 1 467.0227 -0.24
467.034 C21H9ClF5N2O3- 1 467.0227 24.19
487.033 C21H10ClF6N2O3- 1 487.029 8.38
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
156.0257 3600 373
178.9881 552 57
194.9844 824 85
284.0032 396 41
284.0175 536 55
289.043 1104 114
304.0137 9632 999
305.022 1132 117
306.0109 1864 193
307.0143 340 35
329.0102 2076 215
330.0158 360 37
331.0031 792 82
348.0044 680 70
411.0365 1444 149
447.0141 996 103
448.0264 312 32
449.0112 308 31
449.0255 432 44
455.027 308 31
467.0226 388 40
467.034 340 35
487.033 424 43
//
