ACCESSION: MSBNK-Eawag-EQ360305
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-000b-0930000000-9f3e9f661481ddbc90c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.5
52.0182 C3H2N+ 1 52.0182 -0.11
53.0022 C3HO+ 1 53.0022 -0.21
53.9974 C2NO+ 1 53.9974 0
57.0697 C4H9+ 1 57.0699 -2.22
66.0337 C4H4N+ 1 66.0338 -1.45
67.9893 C3O2+ 1 67.9893 -0.3
71.0291 C4H4F+ 1 71.0292 -1.05
73.0083 C3H2FO+ 1 73.0084 -1.22
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.69
78.0087 C3N3+ 1 78.0087 0.34
79.0177 C5H3O+ 1 79.0178 -1.66
93.0209 C5H3NO+ 1 93.0209 -0.49
94.0287 C5H4NO+ 1 94.0287 -0.43
95.029 C6H4F+ 1 95.0292 -1.73
101.0196 C5H3F2+ 1 101.0197 -0.82
113.0396 C6H6FO+ 1 113.0397 -0.88
114.0349 C5H5FNO+ 1 114.035 -0.86
121.0285 C7H5O2+ 1 121.0284 1.19
121.0396 C6H5N2O+ 1 121.0396 -0.41
123.0352 C6H4FN2+ 1 123.0353 -0.51
125.0196 C7H3F2+ 1 125.0197 -1.06
126.0274 C7H4F2+ 1 126.0276 -1.33
133.0447 C9H6F+ 1 133.0448 -0.94
140.0493 C10H6N+ 1 140.0495 -1.18
141.0572 C10H7N+ 1 141.0573 -0.64
143.03 C7H5F2O+ 1 143.0303 -2.08
145.0259 C7H4F3+ 1 145.026 -0.42
149.0232 C8H5O3+ 2 149.0233 -0.54
160.0556 C10H7FN+ 1 160.0557 -0.71
163.0363 C7H6F3O+ 1 163.0365 -1.26
164.0433 C10H6F2+ 1 164.0432 0.26
166.0466 C9H6F2N+ 2 166.0463 2.1
168.0442 C11H6NO+ 1 168.0444 -0.89
169.052 C11H7NO+ 1 169.0522 -1.21
170.0399 C11H5FN+ 1 170.0401 -1.2
170.0525 C12H7F+ 1 170.0526 -0.59
171.0479 C11H6FN+ 1 171.0479 0.01
172.0556 C11H7FN+ 1 172.0557 -0.55
173.0321 C7H4F3N2+ 1 173.0321 -0.17
181.0459 C10H7F2O+ 1 181.0459 -0.15
182.034 C10H5F3+ 1 182.0338 0.95
183.0416 C10H6F3+ 1 183.0416 -0.17
184.0368 C9H5F3N+ 1 184.0369 -0.49
188.0505 C11H7FNO+ 1 188.0506 -0.52
189.0383 C11H5F2N+ 1 189.0385 -1.1
190.0462 C11H6F2N+ 1 190.0463 -0.54
191.0414 C10H5F2N2+ 1 191.0415 -0.74
196.0369 C10H5F3N+ 1 196.0369 0.15
197.0509 C12H6FN2+ 1 197.051 -0.42
198.0348 C12H5FNO+ 1 198.035 -0.75
198.046 C16H6+ 1 198.0464 -2.03
208.0572 C11H8F2NO+ 2 208.0568 1.79
209.0448 C11H6F3N+ 2 209.0447 0.79
210.0525 C11H7F3N+ 1 210.0525 -0.14
212.0314 C10H5F3NO+ 2 212.0318 -1.63
215.0614 C12H8FN2O+ 2 215.0615 -0.78
218.0412 C12H6F2NO+ 1 218.0412 -0.12
219.0411 C13H6F3+ 1 219.0416 -2.33
238.0473 C15H6F2N+ 2 238.0463 4.49
243.056 C13H8FN2O2+ 2 243.0564 -1.7
256.058 C12H9F3NO2+ 2 256.058 -0.04
260.0744 C17H9FN2+ 2 260.0744 -0.07
261.0821 C17H10FN2+ 2 261.0823 -0.43
289.0769 C18H10FN2O+ 1 289.0772 -1.06
291.073 C18H9F2N2+ 2 291.0728 0.55
359.0795 C19H11F4N2O+ 1 359.0802 -2.01
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
51.0228 23239.2 2
52.0182 8764.3 1
53.0022 372418 44
53.9974 84760.1 10
57.0697 8517 1
66.0337 24587.6 2
67.9893 37225.4 4
71.0291 37800 4
73.0083 87582.3 10
74.015 24133.2 2
75.0228 195776 23
78.0087 26443.5 3
79.0177 14225.8 1
93.0209 24646 2
94.0287 117662.1 14
95.029 90994.3 10
101.0196 61978.6 7
113.0396 190962.3 22
114.0349 16809.1 2
121.0285 14403 1
121.0396 15573.3 1
123.0352 422196.2 50
125.0196 66042 7
126.0274 15348.5 1
133.0447 102544.3 12
140.0493 61322 7
141.0572 346754.7 41
143.03 55965.9 6
145.0259 8387773.5 999
149.0232 39337.2 4
160.0556 18253.6 2
163.0363 228489.3 27
164.0433 15063.8 1
166.0466 15315.6 1
168.0442 15469.4 1
169.052 35439.9 4
170.0399 41841 4
170.0525 15302.1 1
171.0479 23091.6 2
172.0556 18154.9 2
173.0321 1574190.4 187
181.0459 34193.5 4
182.034 37617 4
183.0416 1058605.8 126
184.0368 17274.6 2
188.0505 327933.6 39
189.0383 15462.9 1
190.0462 1705263.6 203
191.0414 156740.9 18
196.0369 58708.6 6
197.0509 60077.2 7
198.0348 18132 2
198.046 27938 3
208.0572 26561.1 3
209.0448 14141.1 1
210.0525 1520728.5 181
212.0314 47094 5
215.0614 15409.4 1
218.0412 237476.7 28
219.0411 13798.7 1
238.0473 4445815 529
243.056 17359.6 2
256.058 141544.3 16
260.0744 29689.8 3
261.0821 18641.8 2
289.0769 66875 7
291.073 8784.9 1
359.0795 36786.8 4
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