ACCESSION: MSBNK-UFZ-WANA0508237762PH
RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Picolinafen
CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₂F₄N₂O₂
CH$EXACT_MASS: 376.083490504
CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1
CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
CH$LINK: CAS 137641-05-5
CH$LINK: CHEBI 138736
CH$LINK: PUBCHEM CID:3294375
CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2542991
CH$LINK: COMPTOX DTXSID8044339

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$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 13.641 min

MS$FOCUSED_ION: BASE_PEAK 282.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 568556.25
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$SPLASH: splash10-000b-0960000000-790935092e284c2e4c4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0358 C6H4FN2+ 1 123.0353 3.99
  145.0263 C7H4F3+ 1 145.026 2.34
  173.0325 C7H4F3N2+ 2 173.0321 2.31
  190.0467 C11H6F2N+ 2 190.0463 2.33
  210.0528 C11H7F3N+ 2 210.0525 1.18
  238.0479 C12H7F3NO+ 2 238.0474 1.81
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  123.0358 2018.1 78
  145.0263 25607.3 999
  173.0325 10618.5 414
  190.0467 4453.1 173
  210.0528 7086.7 276
  238.0479 25031.8 976
//