ACCESSION: MSBNK-Eawag-EQ360308
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-004i-9500000000-1ff1b9f1297ac7d87013
PK$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 0.07
53.0022 C3HO+ 1 53.0022 -0.02
53.9974 C2NO+ 1 53.9974 0
55.0179 C3H3O+ 1 55.0178 0.34
57.0135 C3H2F+ 1 57.0135 -0.43
61.0073 C5H+ 1 61.0073 -0.11
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 -0.42
64.0182 C4H2N+ 1 64.0182 -0.09
65.026 C4H3N+ 1 65.026 -0.01
65.0385 C5H5+ 1 65.0386 -0.72
66.0338 C4H4N+ 1 66.0338 -0.84
67.9892 C3O2+ 1 67.9893 -0.75
68.9946 CF3+ 1 68.9947 -0.74
69.0134 C4H2F+ 1 69.0135 -0.94
71.0291 C4H4F+ 1 71.0292 -0.63
74.0151 C6H2+ 1 74.0151 -0.56
75.004 C3HF2+ 1 75.0041 -0.97
75.0228 C6H3+ 1 75.0229 -1.29
76.0306 C6H4+ 1 76.0308 -2.52
77.0197 C3H3F2+ 1 77.0197 -0.82
78.0087 C3N3+ 1 78.0087 -0.17
79.0178 C5H3O+ 1 79.0178 -1.15
81.0135 C5H2F+ 1 81.0135 -0.55
83.029 C5H4F+ 1 83.0292 -1.26
85.0072 C7H+ 1 85.0073 -1.37
87.0228 C7H3+ 1 87.0229 -1.34
88.0307 C7H4+ 1 88.0308 -0.59
89.0022 C6HO+ 1 89.0022 0.33
89.0385 C7H5+ 1 89.0386 -0.41
90.0465 C7H6+ 1 90.0464 0.98
92.9947 C3F3+ 1 92.9947 0.31
93.0136 C6H2F+ 1 93.0135 0.59
93.0335 C6H5O+ 1 93.0335 -0.23
94.0215 C6H3F+ 1 94.0213 1.28
95.0103 C3H2F3+ 1 95.0103 -0.12
95.0291 C6H4F+ 1 95.0292 -0.47
98.0151 C8H2+ 1 98.0151 0.19
99.004 C5HF2+ 1 99.0041 -0.53
99.023 C8H3+ 1 99.0229 0.34
101.0022 C7HO+ 1 101.0022 -0.01
101.0197 C5H3F2+ 1 101.0197 -0.33
105.0134 C7H2F+ 1 105.0135 -1
107.0291 C7H4F+ 1 107.0292 -0.51
111.044 C6H7O2+ 1 111.0441 -0.23
113.0396 C6H6FO+ 1 113.0397 -0.97
114.0277 C6H4F2+ 1 114.0276 0.89
114.0337 C8H4N+ 1 114.0338 -1.01
114.0465 C9H6+ 1 114.0464 0.78
115.0353 C6H5F2+ 1 115.0354 -0.37
115.0545 C9H7+ 1 115.0542 2.29
117.0135 C8H2F+ 1 117.0135 -0.38
118.0414 C8H6O+ 1 118.0413 0.46
119.0103 C5H2F3+ 1 119.0103 -0.01
122.015 C10H2+ 1 122.0151 -0.75
123.023 C10H3+ 1 123.0229 0.6
123.0352 C6H4FN2+ 1 123.0353 -0.51
124.0182 C9H2N+ 1 124.0182 -0.04
124.0324 C7H5FO+ 2 124.0319 4.24
125.0197 C7H3F2+ 1 125.0197 -0.18
131.0293 C9H4F+ 1 131.0292 0.96
132.037 C9H5F+ 1 132.037 0.3
132.057 C9H8O+ 1 132.057 0.56
133.0447 C9H6F+ 1 133.0448 -0.49
134.04 C8H5FN+ 1 134.0401 -0.33
140.0494 C10H6N+ 1 140.0495 -0.68
143.0293 C10H4F+ 1 143.0292 0.74
144.037 C10H5F+ 1 144.037 0.49
145.0259 C7H4F3+ 1 145.026 -0.35
151.0355 C9H5F2+ 1 151.0354 0.58
158.04 C10H5FN+ 1 158.0401 -0.21
161.0397 C10H6FO+ 1 161.0397 0.07
162.0275 C10H4F2+ 1 162.0276 -0.6
164.043 C10H6F2+ 1 164.0432 -1.27
171.0365 C7H5F2N2O+ 1 171.0364 0.14
182.0336 C10H5F3+ 1 182.0338 -0.75
188.0508 C11H7FNO+ 1 188.0506 0.75
189.0384 C11H5F2N+ 1 189.0385 -0.25
190.0467 C11H6F2N+ 2 190.0463 2.41
191.0411 C10H5F2N2+ 1 191.0415 -2.1
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
50.0151 94037.5 15
51.0041 192886.4 31
51.0229 59554.5 9
53.0022 355378.3 57
53.9974 52362.7 8
55.0179 7622.9 1
57.0135 352306.5 57
61.0073 29602.2 4
62.0151 21822.1 3
63.0229 82735.6 13
64.0182 22220.6 3
65.026 48045.9 7
65.0385 81368.8 13
66.0338 20447.5 3
67.9892 15025.4 2
68.9946 547514.1 89
69.0134 113288.3 18
71.0291 173090.9 28
74.0151 1454540.8 237
75.004 1397150.6 227
75.0228 6122878.5 999
76.0306 32407.5 5
77.0197 23169.4 3
78.0087 6912.1 1
79.0178 56796.3 9
81.0135 225817.4 36
83.029 64915.9 10
85.0072 7079.2 1
87.0228 33911.4 5
88.0307 46254.7 7
89.0022 14933.9 2
89.0385 33837.2 5
90.0465 14362.7 2
92.9947 32972 5
93.0136 19456.7 3
93.0335 27865.7 4
94.0215 6779.9 1
95.0103 270490.2 44
95.0291 959032.2 156
98.0151 14809.2 2
99.004 416346.1 67
99.023 50355.2 8
101.0022 24070 3
101.0197 52948 8
105.0134 56859.2 9
107.0291 76213.3 12
111.044 22976.8 3
113.0396 1168737 190
114.0277 35047.6 5
114.0337 25623.5 4
114.0465 36083.8 5
115.0353 21697 3
115.0545 9911.9 1
117.0135 43236.1 7
118.0414 8309.2 1
119.0103 310904.2 50
122.015 71595.2 11
123.023 209511.1 34
123.0352 2286955 373
124.0182 59192.8 9
124.0324 19444.4 3
125.0197 1262212.4 205
131.0293 8878.1 1
132.037 15920.4 2
132.057 18322.1 2
133.0447 219115.1 35
134.04 13129.2 2
140.0494 189211.9 30
143.0293 122406.4 19
144.037 19619.5 3
145.0259 1339776 218
151.0355 15990.6 2
158.04 16808.9 2
161.0397 27731.1 4
162.0275 75116.8 12
164.043 6616.4 1
171.0365 24818.4 4
182.0336 63615.8 10
188.0508 6241.3 1
189.0384 33970 5
190.0467 6425.9 1
191.0411 19765 3
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