ACCESSION: MSBNK-Eawag-EQ360304
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-0290000000-c2315bfd2a70df39fe1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
53.9974 C2NO+ 1 53.9974 -0.19
57.0698 C4H9+ 1 57.0699 -2.05
67.9892 C3O2+ 1 67.9893 -1.77
71.029 C4H4F+ 1 71.0292 -2.46
73.0083 C3H2FO+ 1 73.0084 -1.09
75.0228 C6H3+ 1 75.0229 -1.69
94.0287 C5H4NO+ 1 94.0287 -0.85
95.0289 C6H4F+ 1 95.0292 -2.89
101.0197 C5H3F2+ 1 101.0197 -0.62
113.0396 C6H6FO+ 1 113.0397 -0.88
123.0352 C6H4FN2+ 1 123.0353 -0.67
141.0572 C10H7N+ 1 141.0573 -0.5
143.0303 C7H5F2O+ 1 143.0303 0.23
145.0259 C7H4F3+ 1 145.026 -0.63
149.0234 C8H5O3+ 2 149.0233 0.47
163.0364 C7H6F3O+ 1 163.0365 -0.83
166.0465 C9H6F2N+ 1 166.0463 1.25
169.0518 C11H7NO+ 1 169.0522 -2.63
171.048 C11H6FN+ 1 171.0479 0.77
173.0321 C7H4F3N2+ 1 173.0321 -0.23
183.0416 C10H6F3+ 1 183.0416 -0.28
188.0505 C11H7FNO+ 1 188.0506 -0.63
190.0462 C11H6F2N+ 1 190.0463 -0.64
191.041 C10H5F2N2+ 1 191.0415 -2.83
196.0373 C10H5F3N+ 2 196.0369 2.24
197.0509 C12H6FN2+ 1 197.051 -0.42
210.0525 C11H7F3N+ 1 210.0525 -0.19
212.0309 C10H5F3NO+ 2 212.0318 -4.08
215.0615 C12H8FN2O+ 1 215.0615 -0.08
218.0412 C12H6F2NO+ 1 218.0412 -0.12
219.0418 C13H6F3+ 2 219.0416 0.86
223.05 C13H7N2O2+ 2 223.0502 -0.91
236.0519 C12H8F2NO2+ 1 236.0518 0.71
238.0473 C15H6F2N+ 2 238.0463 4.23
243.0571 C13H8FN2O2+ 1 243.0564 2.87
256.0579 C12H9F3NO2+ 2 256.058 -0.51
261.082 C17H10FN2+ 1 261.0823 -0.82
262.0663 C17H9FNO+ 2 262.0663 0.12
265.0576 C16H7F2N2+ 2 265.0572 1.51
269.0712 C18H9N2O+ 2 269.0709 1.08
270.0731 C13H11F3NO2+ 2 270.0736 -2.11
289.0771 C18H10FN2O+ 2 289.0772 -0.2
291.0727 C18H9F2N2+ 2 291.0728 -0.59
309.0827 C18H11F2N2O+ 1 309.0834 -2.41
339.0732 C19H10F3N2O+ 1 339.074 -2.31
359.08 C19H11F4N2O+ 1 359.0802 -0.56
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0022 221018.5 12
53.9974 48193.1 2
57.0698 23201.4 1
67.9892 25368.8 1
71.029 19377.7 1
73.0083 151625.3 8
75.0228 54671.3 3
94.0287 51155.7 2
95.0289 38226.2 2
101.0197 41843.6 2
113.0396 126853.6 7
123.0352 290391.9 16
141.0572 106653.1 6
143.0303 46842.5 2
145.0259 1897157.1 108
149.0234 57843.1 3
163.0364 183551.9 10
166.0465 28581.9 1
169.0518 30577.5 1
171.048 17990.9 1
173.0321 1428149.5 81
183.0416 742502.8 42
188.0505 238990.7 13
190.0462 1367336.4 78
191.041 29679.3 1
196.0373 50718.4 2
197.0509 38689.2 2
210.0525 1836934 104
212.0309 31610.7 1
215.0615 40309.6 2
218.0412 359042 20
219.0418 17892.1 1
223.05 18324.2 1
236.0519 137072.5 7
238.0473 17482512 999
243.0571 29316.8 1
256.0579 3246675.8 185
261.082 36584.4 2
262.0663 18725.4 1
265.0576 40450 2
269.0712 18974.3 1
270.0731 18274.4 1
289.0771 152689.3 8
291.0727 55735.7 3
309.0827 21616 1
339.0732 18123.9 1
359.08 1205838.9 68
//
