MassBank Record: SM848751



 Flufenoxuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 82863
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //