ACCESSION: MSBNK-UFZ-WANA0063155BE0PH
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-c9a62480148cda6f1c0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.024 C6H4NO2+ 1 122.0237 2.96
  169.0526 C11H7NO+ 3 169.0522 2.45
  183.042 C10H6F3+ 2 183.0416 2.07
  190.0466 C11H6F2N+ 2 190.0463 1.48
  210.0528 C11H7F3N+ 2 210.0525 1.23
  219.0495 C12H7F2NO+ 2 219.049 2.18
  233.0526 C12H7F2N2O+ 2 233.0521 1.97
  238.0477 C12H7F3NO+ 2 238.0474 1.15
  246.0364 C13H6F2NO2+ 1 246.0361 1.12
  266.0427 C13H7F3NO2+ 1 266.0423 1.31
  284.0531 C16H8F2NO2+ 1 284.0518 4.84
  377.0701 C19H10F5N2O+ 1 377.0708 -1.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  122.024 1304.2 7
  169.0526 6102.9 36
  183.042 13060.2 78
  190.0466 8763.2 52
  210.0528 8267.1 49
  219.0495 8087.6 48
  233.0526 14316.8 85
  238.0477 52861.1 316
  246.0364 49904.9 298
  266.0427 167058.3 999
  284.0531 8887.2 53
  377.0701 1645.4 9
//