ACCESSION: MSBNK-Eawag-EQ360302
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3603

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$EXACT_MASS: 376.08349
CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1583
MS$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 1.9.6

PK$SPLASH: splash10-0a4i-0095000000-24dd897d374ac8cf38c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.15
  145.0259 C7H4F3+ 1 145.026 -0.63
  236.0516 C12H8F2NO2+ 2 236.0518 -0.56
  238.0471 C15H6F2N+ 2 238.0463 3.31
  256.0577 C12H9F3NO2+ 2 256.058 -1.09
  258.0616 C11H9F3N2O2+ 1 258.0611 2.16
  266.0419 C13H7F3NO2+ 2 266.0423 -1.54
  270.0731 C13H11F3NO2+ 2 270.0736 -2.11
  284.0527 C16H8F2NO2+ 1 284.0518 3.23
  289.0768 C18H10FN2O+ 1 289.0772 -1.27
  298.0683 C17H10F2NO2+ 1 298.0674 3.01
  309.0829 C18H11F2N2O+ 1 309.0834 -1.64
  329.0892 C18H12F3N2O+ 2 329.0896 -1.23
  337.078 C19H11F2N2O2+ 1 337.0783 -1.01
  357.0843 C19H12F3N2O2+ 1 357.0845 -0.75
  359.0799 C19H11F4N2O+ 1 359.0802 -0.98
  377.0905 C19H13F4N2O2+ 1 377.0908 -0.79
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0696 26982.4 1
  145.0259 52287.8 2
  236.0516 737019.6 32
  238.0471 629894.6 28
  256.0577 22317852 999
  258.0616 45361.2 2
  266.0419 74622.1 3
  270.0731 145598.9 6
  284.0527 6330209 283
  289.0768 43809.2 1
  298.0683 42116.4 1
  309.0829 220574.4 9
  329.0892 129133.5 5
  337.078 1295396.4 57
  357.0843 623480.5 27
  359.0799 12127974 542
  377.0905 2661662.5 119
//