ACCESSION: MSBNK-Eawag-EQ360303
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3603
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: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1583
MS$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 1.9.6
PK$SPLASH: splash10-0a4i-0092000000-74d31f621cf05994c2f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.002 C3HO+ 1 53.0022 -3.23
57.0697 C4H9+ 1 57.0699 -3.27
73.0083 C3H2FO+ 1 73.0084 -0.95
94.0286 C5H4NO+ 1 94.0287 -1.49
123.0352 C6H4FN2+ 1 123.0353 -1
149.0232 C8H5O3+ 2 149.0233 -0.54
163.0366 C7H6F3O+ 1 163.0365 0.7
173.032 C7H4F3N2+ 1 173.0321 -0.86
183.0416 C10H6F3+ 1 183.0416 -0.17
188.05 C11H7FNO+ 2 188.0506 -3.29
190.0461 C11H6F2N+ 1 190.0463 -1.12
210.0524 C11H7F3N+ 1 210.0525 -0.29
218.0412 C12H6F2NO+ 1 218.0412 -0.17
236.0517 C12H8F2NO2+ 2 236.0518 -0.05
238.0473 C15H6F2N+ 2 238.0463 4.11
256.0577 C12H9F3NO2+ 2 256.058 -1.09
258.0616 C11H9F3N2O2+ 1 258.0611 2.27
270.0731 C13H11F3NO2+ 2 270.0736 -2
284.053 C16H8F2NO2+ 1 284.0518 4.54
289.0771 C18H10FN2O+ 2 289.0772 -0.1
291.0727 C18H9F2N2+ 2 291.0728 -0.28
309.083 C18H11F2N2O+ 2 309.0834 -1.25
317.0714 C19H10FN2O2+ 1 317.0721 -2.15
329.0894 C18H12F3N2O+ 2 329.0896 -0.77
337.0778 C19H11F2N2O2+ 1 337.0783 -1.46
339.074 C19H10F3N2O+ 2 339.074 0.11
359.0799 C19H11F4N2O+ 1 359.0802 -0.81
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.002 26777 1
57.0697 26806.2 1
73.0083 68240.6 3
94.0286 23394.2 1
123.0352 43941.9 2
149.0232 78397.8 3
163.0366 32553.8 1
173.032 219243.8 10
183.0416 81199.3 3
188.05 33477.8 1
190.0461 206891.6 9
210.0524 295811.6 13
218.0412 165944.2 7
236.0517 730930.2 34
238.0473 14000184 656
256.0577 21290772 999
258.0616 47326.1 2
270.0731 143215.2 6
284.053 130934.7 6
289.0771 244108.8 11
291.0727 29391.3 1
309.083 205068.4 9
317.0714 27854.4 1
329.0894 115732.1 5
337.0778 226287.4 10
339.074 29248.2 1
359.0799 8300198 389
//
