MassBank Record: EA011612



 Diflufenican; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011612
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-014i-0590000000-e551ec33da686927f653 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 141.0573 C10H7N+ 1 141.0573 0.07 145.0257 C7H4F3+ 1 145.026 -1.46 169.0522 C11H7NO+ 1 169.0522 -0.27 183.0416 C10H6F3+ 1 183.0416 -0.23 190.046 C11H6F2N+ 1 190.0463 -1.38 210.0525 C11H7F3N+ 1 210.0525 -0.14 218.0411 C12H6F2NO+ 2 218.0412 -0.54 238.0473 C12H7F3NO+ 2 238.0474 -0.36 246.0359 C13H6F2NO2+ 2 246.0361 -0.9 266.0421 C13H7F3NO2+ 2 266.0423 -0.75 284.0527 C16H8F2NO2+ 1 284.0518 3.34 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 141.0573 2605.4 166 145.0257 2769 176 169.0522 8090.1 515 183.0416 12232.8 779 190.046 11647.3 742 210.0525 4155.7 264 218.0411 15276.6 973 238.0473 15679 999 246.0359 14259.6 908 266.0421 14444.5 920 284.0527 2583.1 164 //