ACCESSION: MSBNK-UFZ-UF406503
RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4065

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$EXACT_MASS: 376.0835
CH$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$LINK: PUBCHEM CID:3294375
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.356 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0a4i-0049000000-af31cab4856401b16b52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0254 C7H4F3+ 1 145.026 -4.1
  236.0521 C12H8F2NO2+ 1 236.0518 1.64
  238.0478 C12H7F3NO+ 2 238.0474 1.66
  239.0509 C15H8FO2+ 1 239.0503 2.44
  256.0585 C12H9F3NO2+ 1 256.058 1.99
  266.0428 C13H7F3NO2+ 1 266.0423 1.86
  270.0742 C13H11F3NO2+ 1 270.0736 2.16
  298.0693 C14H11F3NO3+ 2 298.0686 2.45
  337.079 C19H11F2N2O2+ 1 337.0783 2.17
  357.0853 C19H12F3N2O2+ 1 357.0845 2.14
  359.0807 C19H11F4N2O+ 1 359.0802 1.35
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  145.0254 13334 4
  236.0521 9131 3
  238.0478 826591.2 286
  239.0509 9064.2 3
  256.0585 273103.4 94
  266.0428 770662.1 266
  270.0742 16557.5 5
  284.0534 311691.1875 107
  298.0693 18300.6 6
  337.079 950465.3 328
  357.0853 791161 273
  359.0807 2886111.8 999
//