ACCESSION: MSBNK-UFZ-WANA006313D9F1PH
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-032f0f26caa5c26f798c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.024 C6H4NO2+ 1 122.0237 3.21
  169.0527 C11H7NO+ 3 169.0522 2.63
  178.0278 C7H4F4N+ 2 178.0274 2.14
  183.042 C10H6F3+ 2 183.0416 2.07
  190.0459 C11H6F2N+ 1 190.0463 -2.05
  210.053 C11H7F3N+ 2 210.0525 2.32
  219.0495 C12H7F2NO+ 2 219.049 2.18
  233.0526 C12H7F2N2O+ 2 233.0521 2.29
  238.0479 C12H7F3NO+ 2 238.0474 2.05
  246.0367 C13H6F2NO2+ 1 246.0361 2.48
  247.0442 C13H7F2NO2+ 1 247.0439 0.94
  266.043 C13H7F3NO2+ 1 266.0423 2.34
  335.0625 C19H9F2N2O2+ 1 335.0627 -0.52
  377.0712 C19H10F5N2O+ 1 377.0708 1.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.024 2013.7 4
  169.0527 1146.6 2
  178.0278 1156.8 2
  183.042 2973.8 7
  190.0459 1429 3
  210.053 2060.5 4
  219.0495 6569.7 15
  233.0526 25147.6 59
  238.0479 29246 69
  246.0367 50172.3 119
  247.0442 7210.6 17
  266.043 419893.8 999
  335.0625 1679.2 3
  377.0712 4551.6 10
//