ACCESSION: MSBNK-UFZ-UF406501
RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4065

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$EXACT_MASS: 376.0835
CH$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$LINK: PUBCHEM CID:3294375
CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2542991
CH$LINK: COMPTOX DTXSID8044339

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.356 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-052r-0091000000-c65c200adfb710802ace
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0354 C6H4FN2+ 1 123.0353 0.61
  145.0259 C7H4F3+ 1 145.026 -0.21
  163.0366 C7H6F3O+ 1 163.0365 0.62
  173.0323 C7H4F3N2+ 1 173.0321 0.99
  183.0418 C10H6F3+ 1 183.0416 0.78
  188.0508 C11H7FNO+ 1 188.0506 0.94
  190.0465 C11H6F2N+ 2 190.0463 1.26
  210.0527 C11H7F3N+ 2 210.0525 0.86
  218.0415 C12H6F2NO+ 2 218.0412 1.19
  236.0521 C12H8F2NO2+ 1 236.0518 1.64
  238.0475 C12H7F3NO+ 2 238.0474 0.25
  239.0511 C15H8FO2+ 1 239.0503 3.59
  256.0582 C12H9F3NO2+ 1 256.058 0.92
  270.0747 C13H11F3NO2+ 1 270.0736 4.08
  289.0774 C18H10FN2O+ 2 289.0772 0.74
  337.0782 C19H11F2N2O2+ 1 337.0783 -0.45
  359.0803 C19H11F4N2O+ 1 359.0802 0.33
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  123.0354 9222 6
  145.0259 24807.6 16
  163.0366 1786.7 1
  173.0323 65398.3 44
  183.0418 13193.9 8
  188.0508 3013.7 2
  190.0465 28418.1 19
  210.0527 55111.3 37
  218.0415 12675.8 8
  236.0521 14941.5 10
  238.0475 1482326.1 999
  239.0511 2709 1
  256.0582 547604.8 369
  270.0747 4481 3
  289.0774 11036.3 7
  337.0782 2425.1 1
  359.0803 302680 203
//