ACCESSION: MSBNK-Athens_Univ-AU231959
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.281 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 375.0747
MS$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$SPLASH: splash10-03di-0190000000-68bb8c4043352487a416
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0197 C10H2N- 3 136.0193 3.42
  160.0557 C10H7FN- 4 160.0568 -6.68
  161.0208 C10H3F2- 4 161.0208 -0.33
  170.0417 C11H5FN- 3 170.0412 3.19
  184.0364 C9H5F3N- 6 184.038 -8.33
  190.0477 C11H6F2N- 4 190.0474 1.86
  210.0522 C11H7F3N- 6 210.0536 -6.58
  211.0561 C10[13]CH7F3N- 1 211.0564 -1.72
  218.0385 C15H6O2- 6 218.0373 5.24
  218.0518 C16H7F- 6 218.0537 -8.91
  231.0589 C12H8FN2O2- 6 231.0575 6.04
  238.0474 C9H8F4NO2- 5 238.0497 -9.7
  239.0535 C8[13]CH8F4NO2- 1 239.0525 4.17
  282.0387 C16H6F2NO2- 5 282.0372 5.16
  375.0741 C19H11F4N2O2- 1 375.0762 -5.63
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  136.0197 744 65
  160.0557 332 29
  161.0208 1344 118
  170.0417 396 34
  184.0364 604 53
  190.0477 1200 105
  210.0522 11352 999
  211.0561 1192 104
  218.0385 356 31
  218.0518 364 32
  231.0589 1792 157
  238.0474 5436 478
  239.0535 704 61
  282.0387 412 36
  375.0741 968 85
//