ACCESSION: MSBNK-Athens_Univ-AU231958
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2319

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$EXACT_MASS: 376.0834905
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.322 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 375.0746
MS$FOCUSED_ION: PRECURSOR_M/Z 375.0762
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-01ti-0094000000-5be1a64c01f3f25febee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0199 C7H3FNO- 3 136.0204 -3.58
  188.0512 C11H7FNO- 4 188.0517 -2.64
  210.0536 C11H7F3N- 5 210.0536 -0.14
  211.0549 C10[13]CH7F3N- 1 211.0564 -7.08
  218.0396 C15H5FN- 6 218.0412 -7.1
  231.0584 C15H7N2O- 6 231.0564 8.86
  232.0601 C14[13]CH7N2O- 1 232.0592 3.77
  238.0476 C15H6F2N- 5 238.0474 1
  239.0501 C14[13]CH6F2N- 1 239.0502 -0.55
  282.0406 C16H5F3N2- 5 282.041 -1.36
  375.0736 C19H11F4N2O2- 1 375.0762 -7.09
  376.0767 C18[13]CH11F4N2O2- 1 376.079 -6.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  136.0199 700 94
  188.0512 684 92
  210.0536 6220 843
  211.0549 808 109
  218.0396 328 44
  231.0584 1568 212
  232.0601 504 68
  238.0476 7240 981
  239.0501 1340 181
  282.0406 700 94
  375.0736 7368 999
  376.0767 2116 286
//