ACCESSION: MSBNK-Athens_Univ-AU231902
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.316 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$FOCUSED_ION: BASE_PEAK 377.091
MS$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$SPLASH: splash10-0a6r-0089000000-f50781c80d4bea2980be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  236.051 C15H7FNO+ 6 236.0506 1.7
  238.0474 C12H7F3NO+ 5 238.0474 -0.06
  239.0508 C11[13]CH7F3NO+ 1 239.0513 -2.01
  256.0582 C15H8F2NO+ 7 256.0568 5.23
  257.061 C14[13]CH8F2NO+ 1 257.0608 0.94
  258.0637 C13[13]C2H8F2NO+ 1 258.0641 -1.48
  266.042 C13H7F3NO2+ 7 266.0423 -1.43
  267.0463 C12[13]CH7F3NO2+ 1 267.0462 0.07
  284.0533 C16H8F2NO2+ 5 284.0518 5.41
  285.0561 C15[13]CH8F2NO2+ 1 285.0557 1.52
  286.0583 C14[13]C2H8F2NO2+ 1 286.059 -2.47
  309.0835 C18H11F2N2O+ 5 309.0834 0.35
  337.0786 C19H11F2N2O2+ 3 337.0783 0.94
  338.082 C18[13]CH11F2N2O2+ 1 338.0822 -0.76
  357.0839 C19H12F3N2O2+ 1 357.0845 -1.89
  358.0876 C18[13]CH12F3N2O2+ 1 358.0884 -2.41
  359.0808 C19H11F4N2O+ 1 359.0802 1.67
  360.0841 C18[13]CH11F4N2O+ 1 360.0841 -0.06
  361.0865 C17[13]C2H11F4N2O+ 1 361.0875 -2.79
  377.0916 C19H13F4N2O2+ 1 377.0908 2.18
  378.0944 C18[13]CH13F4N2O2+ 1 378.0947 -0.64
  379.097 C17[13]C2H13F4N2O2+ 1 379.098 -2.69
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  236.051 13160 23
  238.0474 65040 117
  239.0508 8940 16
  256.0582 546884 991
  257.061 61404 111
  258.0637 5192 9
  266.042 28104 50
  267.0463 4060 7
  284.0533 336584 610
  285.0561 43472 78
  286.0583 4884 8
  309.0835 3432 6
  337.0786 28496 51
  338.082 6152 11
  357.0839 41420 75
  358.0876 8840 16
  359.0808 333236 604
  360.0841 57916 104
  361.0865 5524 10
  377.0916 551112 999
  378.0944 103776 188
  379.097 10164 18
//