ACCESSION: MSBNK-Athens_Univ-AU231960
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.307 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$SPLASH: splash10-03di-0980000000-71a243196514b681a534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0377 C5H6F2NO2- 4 150.0372 3.57
  155.0368 C5H5F4N- 3 155.0364 3.04
  161.0215 C7H4F3O- 3 161.022 -3
  170.0394 C11H5FN- 5 170.0412 -10.05
  184.0372 C9H5F3N- 5 184.038 -4.34
  189.0379 C11H5F2N- 6 189.0396 -8.83
  190.0473 C11H6F2N- 4 190.0474 -0.2
  198.0334 C15H4N- 6 198.0349 -7.59
  210.0525 C14H7FO- 6 210.0486 18.59
  211.0548 C13[13]CH7FO- 1 211.0514 15.68
  218.0413 C15H5FN- 5 218.0412 0.47
  231.0608 C17H8F- 6 231.0616 -3.29
  238.0473 C15H6F2N- 5 238.0474 -0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  150.0377 408 94
  155.0368 512 118
  161.0215 3388 787
  170.0394 936 217
  184.0372 544 126
  189.0379 304 70
  190.0473 1540 357
  198.0334 416 96
  210.0525 4300 999
  211.0548 916 212
  218.0413 340 78
  231.0608 536 124
  238.0473 1744 405
//