ACCESSION: MSBNK-Eawag-EQ360309
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-004i-9100000000-db0cf7dc70c24a55cf0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0041 CHF2+ 1 51.0041 -0.25
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.02
53.9974 C2NO+ 1 53.9974 -0.37
57.0135 C3H2F+ 1 57.0135 -0.43
59.0291 C3H4F+ 1 59.0292 -1.61
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -0.87
65.0022 C4HO+ 1 65.0022 -0.63
65.026 C4H3N+ 1 65.026 -0.62
65.0385 C5H5+ 1 65.0386 -1.02
68.9946 CF3+ 1 68.9947 -0.89
69.0134 C4H2F+ 1 69.0135 -0.94
71.0291 C4H4F+ 1 71.0292 -0.35
74.015 C6H2+ 1 74.0151 -0.97
75.004 C3HF2+ 1 75.0041 -1.11
75.0228 C6H3+ 1 75.0229 -1.55
76.0181 C5H2N+ 1 76.0182 -0.99
76.0306 C6H4+ 1 76.0308 -2.12
77.0196 C3H3F2+ 1 77.0197 -2.25
79.0177 C5H3O+ 1 79.0178 -1.28
81.0135 C5H2F+ 1 81.0135 -0.68
83.0291 C5H4F+ 1 83.0292 -0.54
85.0072 C7H+ 1 85.0073 -1.25
86.015 C7H2+ 1 86.0151 -0.95
87.0229 C7H3+ 1 87.0229 -0.76
88.018 C6H2N+ 1 88.0182 -1.77
88.0307 C7H4+ 1 88.0308 -0.47
89.0022 C6HO+ 1 89.0022 -0.24
89.0384 C7H5+ 1 89.0386 -1.42
92.9946 C3F3+ 1 92.9947 -0.76
93.0136 C6H2F+ 1 93.0135 0.7
94.0213 C6H3F+ 1 94.0213 0.22
95.0102 C3H2F3+ 1 95.0103 -0.64
95.0291 C6H4F+ 1 95.0292 -0.68
98.0151 C8H2+ 1 98.0151 -0.32
99.004 C5HF2+ 1 99.0041 -0.74
99.0228 C8H3+ 1 99.0229 -1.18
100.0181 C7H2N+ 1 100.0182 -0.95
101.0021 C7HO+ 1 101.0022 -1.2
101.0197 C5H3F2+ 1 101.0197 -0.03
105.0135 C7H2F+ 1 105.0135 -0.43
107.029 C7H4F+ 1 107.0292 -1.26
113.0395 C6H6FO+ 1 113.0397 -2.21
114.0274 C6H4F2+ 1 114.0276 -1.39
114.0338 C8H4N+ 1 114.0338 -0.22
117.0134 C8H2F+ 1 117.0135 -1.15
119.0103 C5H2F3+ 1 119.0103 -0.35
122.015 C10H2+ 1 122.0151 -0.5
123.0229 C10H3+ 1 123.0229 -0.62
123.0352 C6H4FN2+ 1 123.0353 -0.75
124.018 C9H2N+ 1 124.0182 -1.33
125.0197 C7H3F2+ 1 125.0197 -0.34
131.0289 C9H4F+ 1 131.0292 -1.72
133.0447 C9H6F+ 1 133.0448 -1.01
138.0274 C8H4F2+ 1 138.0276 -0.78
140.0494 C10H6N+ 1 140.0495 -0.75
143.0292 C10H4F+ 1 143.0292 0.11
145.0259 C7H4F3+ 1 145.026 -0.22
151.0351 C9H5F2+ 1 151.0354 -1.74
162.0273 C10H4F2+ 1 162.0276 -1.84
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
50.0151 87106.2 11
51.0041 255674.7 34
51.0229 42145.8 5
53.0022 321834.8 42
53.9974 49434.5 6
57.0135 505485.4 67
59.0291 8023.3 1
61.0073 62620.4 8
62.0151 93421.4 12
63.0229 180364 24
64.0181 42842.3 5
65.0022 24074 3
65.026 19169.3 2
65.0385 65408.1 8
68.9946 1020697 136
69.0134 305508.5 40
71.0291 56371.9 7
74.015 3745431 499
75.004 1863372.9 248
75.0228 7491637 999
76.0181 8758.1 1
76.0306 32778.1 4
77.0196 13529 1
79.0177 15896.3 2
81.0135 256615.5 34
83.0291 82299.4 10
85.0072 25805.7 3
86.015 36548.5 4
87.0229 85461 11
88.018 16219 2
88.0307 49687.3 6
89.0022 32862.9 4
89.0384 34890.3 4
92.9946 80153.6 10
93.0136 28732.9 3
94.0213 18376.6 2
95.0102 152329.2 20
95.0291 437471.2 58
98.0151 52338.9 6
99.004 506035.2 67
99.0228 42381.7 5
100.0181 17238.4 2
101.0021 7514.5 1
101.0197 27881.2 3
105.0135 70723.5 9
107.029 72659.8 9
113.0395 397474.8 53
114.0274 22333.7 2
114.0338 30321.7 4
117.0134 37360 4
119.0103 135683.3 18
122.015 166985.7 22
123.0229 142033.1 18
123.0352 704604.2 93
124.018 34277.3 4
125.0197 391645.2 52
131.0289 24916.6 3
133.0447 57955.9 7
138.0274 7933.7 1
140.0494 62564.7 8
143.0292 21007.1 2
145.0259 126288.5 16
151.0351 8038.5 1
162.0273 40322.9 5
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