ACCESSION: MSBNK-Athens_Univ-AU231904
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.338 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$FOCUSED_ION: BASE_PEAK 377.0909
MS$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$SPLASH: splash10-052r-0091000000-e6a9833ecb346710bcba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0246 C7H4F3+ 3 145.026 -9.34
  173.0307 C7H4F3N2+ 5 173.0321 -8.26
  183.0402 C10H6F3+ 5 183.0416 -7.65
  190.0449 C11H6F2N+ 5 190.0463 -7.02
  210.0511 C11H7F3N+ 6 210.0525 -6.95
  218.04 C15H5FN+ 5 218.0401 -0.39
  236.0512 C15H7FNO+ 6 236.0506 2.36
  238.0467 C15H6F2N+ 6 238.0463 1.72
  239.0499 C14[13]CH6F2N+ 1 239.0502 -1.03
  240.0522 C13[13]C2H6F2N+ 1 240.0535 -5.46
  256.0575 C15H8F2NO+ 6 256.0568 2.66
  257.0605 C14[13]CH8F2NO+ 1 257.0608 -1
  258.0623 C13[13]C2H8F2NO+ 1 258.0641 -7.11
  289.0754 C18H10FN2O+ 5 289.0772 -6.04
  359.0799 C19H11F4N2O+ 1 359.0802 -0.96
  360.0824 C18[13]CH11F4N2O+ 1 360.0841 -4.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  145.0246 31944 45
  173.0307 16656 23
  183.0402 9296 13
  190.0449 15428 22
  210.0511 26328 37
  218.04 6292 9
  236.0512 10008 14
  238.0467 696056 999
  239.0499 73140 104
  240.0522 5076 7
  256.0575 320672 460
  257.0605 40524 58
  258.0623 3592 5
  289.0754 3800 5
  359.0799 117960 169
  360.0824 24280 34
//