ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER 82834
CH$LINK: COMPTOX DTXSID4041494

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//