ACCESSION: MSBNK-Eawag-EQ360306
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0002-0900000000-88c6a34492974dbdf8f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.02
53.9974 C2NO+ 1 53.9974 -0.19
56.0494 C3H6N+ 1 56.0495 -1.17
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 1 65.0386 0.05
66.0338 C4H4N+ 1 66.0338 0.07
67.9892 C3O2+ 1 67.9893 -0.6
71.0291 C4H4F+ 1 71.0292 -0.49
73.0083 C3H2FO+ 1 73.0084 -1.09
74.015 C6H2+ 1 74.0151 -1.64
75.0039 C3HF2+ 1 75.0041 -1.91
75.0229 C6H3+ 1 75.0229 -1.02
78.0087 C3N3+ 1 78.0087 -0.04
79.0178 C5H3O+ 1 79.0178 -0.65
90.0464 C7H6+ 1 90.0464 -0.46
93.021 C5H3NO+ 1 93.0209 0.7
94.0287 C5H4NO+ 1 94.0287 -0.32
95.0104 C3H2F3+ 1 95.0103 0.72
95.0291 C6H4F+ 1 95.0292 -0.68
99.004 C5HF2+ 1 99.0041 -0.64
101.0197 C5H3F2+ 1 101.0197 -0.33
113.0397 C6H6FO+ 1 113.0397 -0.35
119.0102 C5H2F3+ 1 119.0103 -1.1
123.0353 C6H4FN2+ 1 123.0353 -0.27
125.0197 C7H3F2+ 1 125.0197 -0.1
126.0274 C7H4F2+ 1 126.0276 -1.49
132.057 C9H8O+ 1 132.057 -0.05
133.0448 C9H6F+ 1 133.0448 -0.34
139.0354 C8H5F2+ 1 139.0354 -0.17
140.0494 C10H6N+ 1 140.0495 -0.75
141.0573 C10H7N+ 1 141.0573 -0.22
143.0296 C10H4F+ 1 143.0292 2.9
145.0259 C7H4F3+ 1 145.026 -0.22
150.0339 C11H4N+ 1 150.0338 0.76
163.0357 C7H6F3O+ 2 163.0365 -4.82
164.0433 C10H6F2+ 1 164.0432 0.32
168.0447 C11H6NO+ 1 168.0444 1.72
169.0518 C11H7NO+ 1 169.0522 -2.4
170.0401 C11H5FN+ 1 170.0401 0.15
170.0524 C12H7F+ 1 170.0526 -1.12
171.0361 C7H5F2N2O+ 2 171.0364 -1.85
171.048 C11H6FN+ 1 171.0479 0.83
173.0321 C7H4F3N2+ 1 173.0321 0
178.0395 C8H6F4+ 1 178.04 -2.89
181.0457 C10H7F2O+ 1 181.0459 -1.15
182.0338 C10H5F3+ 1 182.0338 0.02
183.0416 C10H6F3+ 1 183.0416 0.05
184.0368 C9H5F3N+ 1 184.0369 -0.38
188.0506 C11H7FNO+ 1 188.0506 -0.2
189.0385 C11H5F2N+ 1 189.0385 -0.04
190.0462 C11H6F2N+ 1 190.0463 -0.22
191.0414 C10H5F2N2+ 1 191.0415 -0.42
196.0371 C10H5F3N+ 2 196.0369 1.22
197.0509 C12H6FN2+ 1 197.051 -0.12
198.0461 C16H6+ 1 198.0464 -1.57
210.0525 C11H7F3N+ 1 210.0525 -0.05
212.0318 C10H5F3NO+ 1 212.0318 -0.02
218.0413 C12H6F2NO+ 2 218.0412 0.66
219.0416 C13H6F3+ 1 219.0416 -0.23
238.0474 C15H6F2N+ 3 238.0463 4.82
289.0768 C18H10FN2O+ 1 289.0772 -1.38
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
50.0151 24372.4 1
51.0229 39525.5 3
53.0022 314573 25
53.9974 71760.4 5
56.0494 18519.9 1
65.026 19373.7 1
65.0386 26400.1 2
66.0338 43247.5 3
67.9892 35049.7 2
71.0291 71619.9 5
73.0083 44662.8 3
74.015 59050.6 4
75.0039 32818.7 2
75.0229 467947.5 37
78.0087 20580.9 1
79.0178 22118.7 1
90.0464 17025.4 1
93.021 27457.6 2
94.0287 105731.4 8
95.0104 29461.3 2
95.0291 182556.4 14
99.004 14127.6 1
101.0197 27734.8 2
113.0397 438057.4 35
119.0102 30751.8 2
123.0353 858640.5 68
125.0197 379599.6 30
126.0274 16491.7 1
132.057 13996.6 1
133.0448 240732 19
139.0354 18656.6 1
140.0494 137368 11
141.0573 296987.6 23
143.0296 73019.8 5
145.0259 12450421 999
150.0339 16831.4 1
163.0357 147313.8 11
164.0433 21650.8 1
168.0447 28150.5 2
169.0518 27157.2 2
170.0401 75506.6 6
170.0524 15668.3 1
171.0361 25399.2 2
171.048 17432.8 1
173.0321 518566.5 41
178.0395 16184.3 1
181.0457 53359.6 4
182.0338 119741.4 9
183.0416 499343.4 40
184.0368 32721.9 2
188.0506 215201.8 17
189.0385 71132.9 5
190.0462 785756.8 63
191.0414 273768.9 21
196.0371 17131.4 1
197.0509 43047.7 3
198.0461 41529.8 3
210.0525 292005.1 23
212.0318 23673.2 1
218.0413 90925.7 7
219.0416 16160.5 1
238.0474 366670.7 29
289.0768 18107.9 1
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