ACCESSION: MSBNK-Eawag-EA011607
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014l-0930000000-2d06d4d4c5e5ef4e5cf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0442 C5H6NO+ 1 96.0444 -1.67
  140.0491 C10H6N+ 1 140.0495 -2.75
  141.0573 C10H7N+ 1 141.0573 -0.22
  145.0259 C7H4F3+ 1 145.026 -0.28
  158.04 C10H5FN+ 1 158.0401 -0.34
  169.0523 C11H7NO+ 1 169.0522 0.32
  183.0419 C10H6F3+ 2 183.0416 1.3
  190.046 C11H6F2N+ 1 190.0463 -1.33
  218.0406 C12H6F2NO+ 2 218.0412 -2.6
  238.0477 C12H7F3NO+ 2 238.0474 0.95
  266.0421 C13H7F3NO2+ 2 266.0423 -0.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.0442 4943.8 212
  140.0491 4062.3 174
  141.0573 9463.3 407
  145.0259 12389.7 533
  158.04 7402.3 318
  169.0523 19126.8 823
  183.0419 14321.1 616
  190.046 18208.1 783
  218.0406 23211 999
  238.0477 9705.8 417
  266.0421 2777.8 119
//