ACCESSION: MSBNK-UFZ-UF406502
RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-000b-0940000000-732223be046c791d5346
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0353 C6H4FN2+ 1 123.0353 0.24
  145.0259 C7H4F3+ 1 145.026 -0.21
  163.0362 C7H6F3O+ 2 163.0365 -2.29
  173.0322 C7H4F3N2+ 1 173.0321 0.46
  183.0417 C10H6F3+ 1 183.0416 0.37
  188.0507 C11H7FNO+ 1 188.0506 0.53
  190.0464 C11H6F2N+ 1 190.0463 0.37
  210.0525 C11H7F3N+ 1 210.0525 0.06
  218.0413 C12H6F2NO+ 2 218.0412 0.49
  238.0475 C12H7F3NO+ 2 238.0474 0.25
  239.0509 C15H8FO2+ 1 239.0503 2.56
  256.0582 C12H9F3NO2+ 1 256.058 0.92
  289.0772 C18H10FN2O+ 2 289.0772 0.1
  359.0797 C19H11F4N2O+ 1 359.0802 -1.54
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  123.0353 58097.8 61
  145.0259 941827.8 999
  163.0362 6604.6 7
  173.0322 234562.8 248
  183.0417 88464 93
  188.0507 13796.8 14
  190.0464 149380.5 158
  210.0525 171449.1 181
  218.0413 17305.4 18
  238.0475 483734.9 513
  239.0509 46066.3 48
  256.0582 7857.3 8
  289.0772 5542.2 5
  359.0797 2780.2 2
//