MassBank Record: EA011606



 Diflufenican; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011606
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 116

CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H11F5N2O2 CH$EXACT_MASS: 394.0735 CH$SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C(F)=C1 CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: PUBCHEM CID:91735 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82834
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 301.1413 MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0590000000-dfee6fa1e865b67d863b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.0442 C5H6NO+ 1 96.0444 -2.29 142.989 C4FN2O3+ 1 142.9887 1.63 145.0262 C7H4F3+ 1 145.026 1.92 169.0522 C11H7NO+ 1 169.0522 -0.33 183.0417 C10H6F3+ 1 183.0416 0.48 190.0462 C11H6F2N+ 1 190.0463 -0.22 210.053 C11H7F3N+ 2 210.0525 2.14 218.041 C12H6F2NO+ 2 218.0412 -1.04 219.0487 C15H6FN+ 2 219.0479 3.52 238.0471 C12H7F3NO+ 2 238.0474 -1.41 246.0354 C13H6F2NO2+ 2 246.0361 -3.01 266.0423 C13H7F3NO2+ 2 266.0423 -0.22 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 96.0442 2835.7 88 142.989 2955.8 92 145.0262 4009.8 125 169.0522 15932.8 499 183.0417 25743.3 806 190.0462 19497.7 610 210.053 8400.9 263 218.041 31686.2 992 219.0487 3216.6 100 238.0471 31886.2 999 246.0354 24091.9 754 266.0423 18150.1 568 //