ACCESSION: MSBNK-Athens_Univ-AU231906
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.7 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.7 eV
AC$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$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 377.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0093000000-e1547b5516d54ce7fe23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0262 C7H4F3+ 3 145.026 1.5
  173.0322 C7H4F3N2+ 4 173.0321 0.56
  210.0521 C11H7F3N+ 5 210.0525 -1.83
  236.0512 C12H8F2NO2+ 6 236.0518 -2.31
  238.0476 C12H7F3NO+ 5 238.0474 0.88
  239.0511 C11[13]CH7F3NO+ 1 239.0513 -1
  256.0581 C15H8F2NO+ 7 256.0568 4.8
  257.0611 C14[13]CH8F2NO+ 1 257.0608 1.36
  258.0637 C13[13]C2H8F2NO+ 1 258.0641 -1.72
  266.042 C13H7F3NO2+ 7 266.0423 -1.2
  284.053 C16H8F2NO2+ 5 284.0518 4.3
  285.057 C15[13]CH8F2NO2+ 1 285.0557 4.59
  309.0833 C18H11F2N2O+ 5 309.0834 -0.29
  329.0889 C18H12F3N2O+ 3 329.0896 -2.26
  337.0783 C19H11F2N2O2+ 3 337.0783 0.1
  357.0849 C19H12F3N2O2+ 1 357.0845 0.97
  359.0806 C19H11F4N2O+ 1 359.0802 1.04
  360.0834 C18[13]CH11F4N2O+ 1 360.0841 -1.99
  361.0853 C17[13]C2H11F4N2O+ 1 361.0875 -5.89
  377.091 C19H13F4N2O2+ 1 377.0908 0.51
  378.0941 C18[13]CH13F4N2O2+ 1 378.0947 -1.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  145.0262 4060 6
  173.0322 3212 5
  210.0521 4576 7
  236.0512 17020 28
  238.0476 257020 425
  239.0511 32452 53
  256.0581 602908 999
  257.0611 87832 145
  258.0637 5600 9
  266.042 5636 9
  284.053 117276 194
  285.057 17620 29
  309.0833 5136 8
  329.0889 3312 5
  337.0783 12024 19
  357.0849 8592 14
  359.0806 213116 353
  360.0834 52792 87
  361.0853 3744 6
  377.091 76364 126
  378.0941 18820 31
//