ACCESSION: MSBNK-Athens_Univ-AU231502
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2315

CH$NAME: Diflufenican
CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₁F₅N₂O₂
CH$EXACT_MASS: 394.0740687
CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)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$LINK: CHEBI 81824
CH$LINK: KEGG C18549
CH$LINK: PUBCHEM CID:91735
CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82834
CH$LINK: COMPTOX DTXSID4041494

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.764 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 395.0814
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00kb-0069000000-fb855010c3e524dbb628
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  233.0507 C15H6FN2+ 6 233.051 -1.17
  246.0356 C16H5FNO+ 7 246.035 2.49
  247.0382 C15[13]CH5FNO+ 1 247.0389 -2.53
  266.042 C16H6F2NO+ 9 266.0412 2.96
  267.0453 C15[13]CH6F2NO+ 1 267.0451 0.85
  268.0486 C14[13]C2H6F2NO+ 1 268.0485 0.44
  284.0532 C16H8F2NO2+ 7 284.0518 5.11
  375.0754 C19H11F4N2O2+ 1 375.0751 0.74
  376.0777 C18[13]CH11F4N2O2+ 1 376.079 -3.57
  377.0761 C19H10F5N2O+ 1 377.0708 14.16
  395.0809 C19H12F5N2O2+ 1 395.0813 -1.11
  396.0847 C18[13]CH12F5N2O2+ 1 396.0852 -1.27
  397.0883 C17[13]C2H12F5N2O2+ 1 397.0886 -0.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  233.0507 2128 23
  246.0356 2680 29
  247.0382 492 5
  266.042 64492 705
  267.0453 9224 100
  268.0486 1056 11
  284.0532 2388 26
  375.0754 4616 50
  376.0777 1444 15
  377.0761 600 6
  395.0809 91364 999
  396.0847 19772 216
  397.0883 2344 25
//