ACCESSION: MSBNK-UFZ-WANA006311C9CFPH
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 394.074068692
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.129 min

MS$FOCUSED_ION: BASE_PEAK 65.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2086623.38
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 3.11.2

PK$SPLASH: splash10-014i-0090000000-f3dac41acadc89e1bd73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0238 C6H4NO2+ 1 122.0237 1.34
  178.0276 C7H4F4N+ 1 178.0274 1.11
  198.0553 C12H8NO2+ 2 198.055 1.84
  233.0524 C12H7F2N2O+ 2 233.0521 1.31
  238.0472 C12H7F3NO+ 2 238.0474 -0.97
  246.0364 C13H6F2NO2+ 1 246.0361 1.24
  247.0443 C13H7F2NO2+ 1 247.0439 1.31
  266.0427 C13H7F3NO2+ 1 266.0423 1.19
  284.0531 C16H8F2NO2+ 1 284.0518 4.73
  335.0629 C19H9F2N2O2+ 1 335.0627 0.57
  355.0689 C19H10F3N2O2+ 1 355.0689 0.11
  375.0746 C19H11F4N2O2+ 1 375.0751 -1.34
  377.0698 C19H10F5N2O+ 1 377.0708 -2.7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  122.0238 3839.2 4
  178.0276 1413.6 1
  198.0553 2810.2 3
  233.0524 39073.2 47
  238.0472 4243.2 5
  246.0364 43116.4 52
  247.0443 8129.4 9
  266.0427 822432.6 999
  284.0531 21759 26
  335.0629 5264.3 6
  355.0689 3066.4 3
  375.0746 9739.5 11
  377.0698 4879.2 5
//