ACCESSION: MSBNK-CASMI_2016-SM843903
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8439
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$EXACT_MASS: 376.08349
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.647 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 377.0907
MS$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 2.3.1
PK$SPLASH: splash10-0a6r-0096000000-8e52e8a1b87f17878bd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.43
73.0084 C3H2FO+ 1 73.0084 0.27
101.0197 C5H3F2+ 1 101.0197 -0.34
113.0397 C6H6FO+ 1 113.0397 0.14
123.0353 C6H4FN2+ 1 123.0353 -0.04
141.0574 C10H7N+ 1 141.0573 1.05
143.0304 C7H5F2O+ 1 143.0303 0.75
145.0259 C7H4F3+ 1 145.026 -0.75
163.0365 C7H6F3O+ 1 163.0365 0.05
173.0322 C7H4F3N2+ 1 173.0321 0.41
183.0416 C10H6F3+ 1 183.0416 -0.04
188.0507 C11H7FNO+ 1 188.0506 0.29
190.0463 C11H6F2N+ 1 190.0463 -0.01
196.038 C7H6F4NO+ 1 196.038 -0.16
210.0525 C11H7F3N+ 1 210.0525 -0.08
218.0412 C12H6F2NO+ 1 218.0412 0.12
236.0518 C12H8F2NO2+ 2 236.0518 0.04
238.0474 C12H7F3NO+ 3 238.0474 -0.12
243.0566 C13H8FN2O2+ 1 243.0564 0.5
256.058 C12H9F3NO2+ 2 256.058 -0.1
257.0641 C15H9F2NO+ 2 257.0647 -2.1
270.0736 C13H11F3NO2+ 2 270.0736 -0.04
284.053 C16H8F2NO2+ 1 284.0518 4.39
289.077 C18H10FN2O+ 2 289.0772 -0.66
298.0688 C17H10F2NO2+ 1 298.0674 4.72
309.0834 C18H11F2N2O+ 2 309.0834 -0.1
329.09 C18H12F3N2O+ 2 329.0896 1.13
337.0785 C19H11F2N2O2+ 1 337.0783 0.48
357.0846 C19H12F3N2O2+ 1 357.0845 0.29
359.0803 C19H11F4N2O+ 1 359.0802 0.13
377.0909 C19H13F4N2O2+ 1 377.0908 0.34
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0024 150290.6 2
73.0084 487157.3 7
101.0197 94486.3 1
113.0397 259001.8 3
123.0353 326112.8 4
141.0574 134282.2 1
143.0304 93282.7 1
145.0259 1874214.1 27
163.0365 468677.2 6
173.0322 1944591.5 28
183.0416 1019281.3 14
188.0507 253135.6 3
190.0463 2231897.5 32
196.038 68842.3 1
210.0525 2576874.2 37
218.0412 770890.8 11
236.0518 2403338 35
238.0474 48883908 716
243.0566 78480.4 1
256.058 68171888 999
257.0641 238924.6 3
270.0736 2070661.8 30
284.053 7184179.5 105
289.077 573487 8
298.0688 215608.2 3
309.0834 697032.8 10
329.09 410671.7 6
337.0785 2252558 33
357.0846 1827780.6 26
359.0803 30883734 452
377.0909 60300776 883
//
