MassBank Record: MSBNK-Athens_Univ-AU231903
ACCESSION: MSBNK-Athens_Univ-AU231903
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 12.329 min
AC$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 377.0906
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$SPLASH: splash10-0a4i-0092000000-4f94c02e0896c1fa62bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
236.0511 C15H7FNO+ 6 236.0506 1.9
238.047 C15H6F2N+ 6 238.0463 2.85
239.0501 C14[13]CH6F2N+ 1 239.0502 -0.5
256.0577 C15H8F2NO+ 6 256.0568 3.19
257.0609 C14[13]CH8F2NO+ 1 257.0608 0.7
258.0628 C13[13]C2H8F2NO+ 1 258.0641 -4.91
284.0524 C16H8F2NO2+ 6 284.0518 2.36
285.0552 C15[13]CH8F2NO2+ 1 285.0557 -1.53
309.0828 C18H11F2N2O+ 5 309.0834 -1.77
337.078 C19H11F2N2O2+ 3 337.0783 -0.98
359.0801 C19H11F4N2O+ 1 359.0802 -0.3
360.0833 C18[13]CH11F4N2O+ 1 360.0841 -2.14
377.0897 C19H13F4N2O2+ 1 377.0908 -2.74
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
236.0511 26064 20
238.047 298868 235
239.0501 41416 32
256.0577 1265264 999
257.0609 123380 97
258.0628 8900 7
284.0524 43336 34
285.0552 6564 5
309.0828 7108 5
337.078 11932 9
359.0801 327556 258
360.0833 61020 48
377.0897 9360 7
//
system version 2.2.8-SNAPSHOT