ACCESSION: MSBNK-Athens_Univ-AU231905
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.336 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$FOCUSED_ION: BASE_PEAK 377.0904
MS$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$SPLASH: splash10-000i-0390000000-fd8523abe4ddb74a46d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0566 C10H7N+ 4 141.0573 -5.21
  145.025 C7H4F3+ 4 145.026 -6.85
  146.028 C6[13]CH4F3+ 1 146.0299 -13.09
  163.0347 C10H5F2+ 4 163.0354 -3.89
  173.0308 C7H5F2NO2+ 5 173.0283 14.42
  174.0338 C6[13]CH5F2NO2+ 1 174.0322 9.51
  183.0406 C10H6F3+ 5 183.0416 -5.33
  188.0497 C14H6N+ 4 188.0495 1.39
  190.0453 C11H7FO2+ 5 190.0425 14.7
  191.047 C10[13]CH7FO2+ 1 191.0464 3.37
  210.0517 C11H8F2O2+ 5 210.0487 14.31
  211.0543 C10[13]CH8F2O2+ 1 211.0526 8.3
  218.04 C15H5FN+ 5 218.0401 -0.08
  238.047 C15H6F2N+ 6 238.0463 2.92
  239.05 C14[13]CH6F2N+ 1 239.0502 -0.86
  240.0533 C13[13]C2H6F2N+ 1 240.0535 -1.06
  256.0574 C15H8F2NO+ 6 256.0568 2.12
  257.0603 C14[13]CH8F2NO+ 1 257.0608 -1.7
  359.0802 C19H11F4N2O+ 1 359.0802 -0.05
  360.0831 C18[13]CH11F4N2O+ 1 360.0841 -2.8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  141.0566 4780 8
  145.025 145744 268
  146.028 9504 17
  163.0347 5360 9
  173.0308 35044 64
  174.0338 3972 7
  183.0406 25364 46
  188.0497 5464 10
  190.0453 42572 78
  191.047 6088 11
  210.0517 59176 108
  211.0543 7316 13
  218.04 7236 13
  238.047 543260 999
  239.05 56356 103
  240.0533 4412 8
  256.0574 37308 68
  257.0603 6504 11
  359.0802 17436 32
  360.0831 5012 9
//