ACCESSION: MSBNK-Eawag-EQ360307
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-002b-3900000000-13637aac6e0d96af4d33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0041 CHF2+ 1 51.0041 0.14
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 -0.02
53.9974 C2NO+ 1 53.9974 -0.19
56.0494 C3H6N+ 1 56.0495 -0.81
57.0135 C3H2F+ 1 57.0135 -0.61
63.0228 C5H3+ 1 63.0229 -2.17
64.0181 C4H2N+ 1 64.0182 -1.18
65.026 C4H3N+ 1 65.026 -0.32
65.0385 C5H5+ 1 65.0386 -0.56
66.0338 C4H4N+ 1 66.0338 -0.24
67.9892 C3O2+ 1 67.9893 -1.19
68.9946 CF3+ 1 68.9947 -0.74
69.0134 C4H2F+ 1 69.0135 -1.23
71.0291 C4H4F+ 1 71.0292 -0.77
73.0084 C3H2FO+ 1 73.0084 -0.68
74.015 C6H2+ 1 74.0151 -0.97
75.004 C3HF2+ 1 75.0041 -1.11
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -0.99
76.0306 C6H4+ 1 76.0308 -1.73
77.0196 C3H3F2+ 1 77.0197 -1.73
78.0086 C3N3+ 1 78.0087 -0.94
79.0178 C5H3O+ 1 79.0178 -0.52
81.0135 C5H2F+ 1 81.0135 -0.68
83.029 C5H4F+ 1 83.0292 -1.26
88.0307 C7H4+ 1 88.0308 -0.81
89.0386 C7H5+ 1 89.0386 0.49
90.0464 C7H6+ 1 90.0464 -0.46
93.0209 C5H3NO+ 1 93.0209 -0.16
93.0335 C6H5O+ 1 93.0335 -0.23
94.0288 C5H4NO+ 1 94.0287 0.32
95.0103 C3H2F3+ 1 95.0103 -0.22
95.0291 C6H4F+ 1 95.0292 -0.47
99.004 C5HF2+ 1 99.0041 -0.53
99.0242 C5H4FO+ 1 99.0241 0.92
101.0023 C7HO+ 1 101.0022 0.88
101.0197 C5H3F2+ 1 101.0197 -0.43
105.0134 C7H2F+ 1 105.0135 -0.71
107.0292 C7H4F+ 1 107.0292 0.42
109.0449 C7H6F+ 1 109.0448 0.78
111.0441 C6H7O2+ 1 111.0441 0.13
112.0319 C6H5FO+ 1 112.0319 0.5
113.0396 C6H6FO+ 1 113.0397 -0.7
114.0274 C6H4F2+ 1 114.0276 -1.3
114.0339 C8H4N+ 1 114.0338 0.83
114.0463 C9H6+ 1 114.0464 -0.72
115.0354 C6H5F2+ 1 115.0354 0.15
115.0543 C9H7+ 1 115.0542 0.9
117.0134 C8H2F+ 1 117.0135 -1.07
118.0412 C8H6O+ 1 118.0413 -1.32
119.0103 C5H2F3+ 1 119.0103 -0.26
121.0397 C6H5N2O+ 1 121.0396 0.92
123.0352 C6H4FN2+ 1 123.0353 -0.51
124.018 C9H2N+ 1 124.0182 -1.41
124.0324 C7H5FO+ 1 124.0319 4.16
125.0197 C7H3F2+ 1 125.0197 -0.26
126.0274 C7H4F2+ 1 126.0276 -1.25
132.057 C9H8O+ 1 132.057 0.33
133.0447 C9H6F+ 1 133.0448 -0.49
134.0399 C8H5FN+ 1 134.0401 -1.45
140.0494 C10H6N+ 1 140.0495 -0.54
141.0572 C10H7N+ 1 141.0573 -0.86
143.0293 C10H4F+ 1 143.0292 1.09
145.0259 C7H4F3+ 1 145.026 -0.42
150.0335 C11H4N+ 1 150.0338 -1.97
158.0401 C10H5FN+ 1 158.0401 0.17
161.0399 C10H6FO+ 1 161.0397 1.37
162.0272 C10H4F2+ 1 162.0276 -2.27
164.0305 C9H4F2N+ 1 164.0306 -1.11
164.043 C10H6F2+ 1 164.0432 -1.15
168.0442 C11H6NO+ 1 168.0444 -1.37
170.0399 C11H5FN+ 1 170.0401 -0.67
170.0525 C12H7F+ 1 170.0526 -1
171.0362 C7H5F2N2O+ 1 171.0364 -1.49
173.0322 C7H4F3N2+ 1 173.0321 0.29
178.0397 C8H6F4+ 1 178.04 -1.77
181.0459 C10H7F2O+ 1 181.0459 -0.32
182.0337 C10H5F3+ 1 182.0338 -0.36
183.0416 C10H6F3+ 1 183.0416 -0.17
188.0504 C11H7FNO+ 1 188.0506 -1
189.0383 C11H5F2N+ 1 189.0385 -0.62
190.0463 C11H6F2N+ 1 190.0463 -0.01
191.0414 C10H5F2N2+ 1 191.0415 -0.58
197.0505 C12H6FN2+ 1 197.051 -2.3
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 76695.2 10
51.0041 79996.6 10
51.0229 107444.6 14
53.0022 300527.7 40
53.9974 59584.2 8
56.0494 19791.1 2
57.0135 178789.2 24
63.0228 14159.4 1
64.0181 7609.3 1
65.026 45154.1 6
65.0385 53028.9 7
66.0338 45462.2 6
67.9892 22111.8 2
68.9946 141821.2 19
69.0134 24069.7 3
71.0291 252190.9 33
73.0084 20622.9 2
74.015 409054.6 55
75.004 535945.9 72
75.0228 2290833.2 308
76.0181 16633.3 2
76.0306 8984.1 1
77.0196 8311.8 1
78.0086 14726.4 1
79.0178 83768.3 11
81.0135 107236.6 14
83.029 21446.6 2
88.0307 15920.6 2
89.0386 8567.3 1
90.0464 23553.8 3
93.0209 21880.7 2
93.0335 31503.2 4
94.0288 24660.6 3
95.0103 201589.3 27
95.0291 734346.2 98
99.004 188967.7 25
99.0242 30580.4 4
101.0023 7779.7 1
101.0197 43758.3 5
105.0134 21312.5 2
107.0292 28770 3
109.0449 8453.4 1
111.0441 37443.3 5
112.0319 7579.2 1
113.0396 1517410.2 204
114.0274 7876.9 1
114.0339 7528.6 1
114.0463 55204.2 7
115.0354 52288.4 7
115.0543 18798 2
117.0134 8090.8 1
118.0412 19064.8 2
119.0103 268349.3 36
121.0397 7527.1 1
123.0352 3240270 436
124.018 33260.5 4
124.0324 26080.4 3
125.0197 1820995.6 245
126.0274 29808.1 4
132.057 40883.7 5
133.0447 327612 44
134.0399 40187.7 5
140.0494 293398 39
141.0572 88564.9 11
143.0293 233873.3 31
145.0259 7417246.5 999
150.0335 36860.5 4
158.0401 21938.3 2
161.0399 36262.4 4
162.0272 30769.6 4
164.0305 14573.9 1
164.043 18445.3 2
168.0442 29748.5 4
170.0399 26927.9 3
170.0525 15779.8 2
171.0362 67275.7 9
173.0322 24538.8 3
178.0397 22679.7 3
181.0459 17309.9 2
182.0337 156497.4 21
183.0416 36102.1 4
188.0504 44301.3 5
189.0383 93528.1 12
190.0463 98693.8 13
191.0414 119929.9 16
197.0505 8605.4 1
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