ACCESSION: MSBNK-Eawag-EQ368508
RECORD_TITLE: Flunixine; 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 3685
CH$NAME: Flunixine
CH$NAME: Banamine
CH$NAME: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11F3N2O2
CH$EXACT_MASS: 296.07726
CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
CH$LINK: CAS
38677-85-9
CH$LINK: CHEBI
76138
CH$LINK: PUBCHEM
CID:38081
CH$LINK: INCHIKEY
NOOCSNJCXJYGPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34911
CH$LINK: COMPTOX
DTXSID4048565
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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0837
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
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$SPLASH: splash10-0a5a-5900000000-2aec522ff8dac4251203
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.72
52.0181 C3H2N+ 1 52.0182 -0.68
52.0307 C4H4+ 1 52.0308 -0.61
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.74
57.0135 C3H2F+ 1 57.0135 -0.26
59.0291 C3H4F+ 1 59.0292 -0.25
61.0072 C5H+ 1 61.0073 -1.91
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -0.87
64.0307 C5H4+ 1 64.0308 -0.18
65.0022 C4HO+ 1 65.0022 -0.02
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 1 65.0386 0.05
66.0338 C4H4N+ 1 66.0338 -0.84
66.0464 C5H6+ 1 66.0464 0.28
67.0416 C4H5N+ 1 67.0417 -1.35
67.9892 C3O2+ 1 67.9893 -1.33
68.0495 C4H6N+ 1 68.0495 0.36
68.9947 CF3+ 1 68.9947 0.56
69.0135 C4H2F+ 1 69.0135 -0.65
71.0291 C4H4F+ 1 71.0292 -1.19
74.015 C6H2+ 1 74.0151 -0.83
75.004 C3HF2+ 1 75.0041 -0.71
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -0.86
76.0306 C6H4+ 1 76.0308 -1.73
77.0021 C5HO+ 1 77.0022 -1.05
77.0385 C6H5+ 1 77.0386 -1.51
78.0338 C5H4N+ 1 78.0338 -0.58
78.0463 C6H6+ 1 78.0464 -1.43
79.0177 C5H3O+ 1 79.0178 -1.53
79.0416 C5H5N+ 1 79.0417 -0.77
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -0.57
81.0135 C5H2F+ 1 81.0135 -0.55
81.0334 C5H5O+ 1 81.0335 -1
82.0213 C5H3F+ 1 82.0213 -0.36
82.0287 C4H4NO+ 1 82.0287 0
83.0291 C5H4F+ 1 83.0292 -0.78
84.037 C5H5F+ 1 84.037 0
86.0151 C7H2+ 1 86.0151 -0.25
87.0229 C7H3+ 1 87.0229 -0.42
88.0119 C4H2F2+ 1 88.0119 0.48
88.0181 C6H2N+ 1 88.0182 -0.97
88.0307 C7H4+ 1 88.0308 -0.47
89.0385 C7H5+ 1 89.0386 -0.52
90.0339 C6H4N+ 1 90.0338 0.49
90.0464 C7H6+ 1 90.0464 -0.02
91.0416 C6H5N+ 1 91.0417 -0.56
91.0541 C7H7+ 1 91.0542 -0.95
92.0057 C6HF+ 1 92.0057 0.22
92.0258 C6H4O+ 1 92.0257 1.24
92.0369 C5H4N2+ 1 92.0369 -0.21
92.0495 C6H6N+ 1 92.0495 -0.17
93.0135 C6H2F+ 1 93.0135 -0.05
93.0447 C5H5N2+ 1 93.0447 -0.05
94.0213 C6H3F+ 1 94.0213 -0.1
95.0291 C6H4F+ 1 95.0292 -0.16
95.0491 C6H7O+ 1 95.0491 -0.22
96.0443 C5H6NO+ 1 96.0444 -0.52
98.0151 C8H2+ 1 98.0151 -0.12
99.0229 C8H3+ 1 99.0229 -0.37
100.0182 C7H2N+ 1 100.0182 -0.25
100.0306 C8H4+ 1 100.0308 -1.22
101.0197 C5H3F2+ 1 101.0197 -0.43
101.0386 C8H5+ 1 101.0386 0.13
102.0337 C7H4N+ 1 102.0338 -0.74
102.0463 C8H6+ 1 102.0464 -1.39
103.0291 C6H3N2+ 1 103.0291 -0.04
103.0414 C7H5N+ 1 103.0417 -2.24
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -1.21
105.0134 C7H2F+ 1 105.0135 -0.9
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0213 C7H3F+ 1 106.0213 -0.37
106.0651 C7H8N+ 1 106.0651 -0.43
107.0291 C7H4F+ 1 107.0292 -0.42
108.037 C7H5F+ 1 108.037 -0.28
109.0448 C7H6F+ 1 109.0448 -0.04
111.0229 C9H3+ 1 111.0229 -0.33
112.0119 C6H2F2+ 1 112.0119 -0.07
112.0181 C8H2N+ 1 112.0182 -0.85
112.0309 C9H4+ 1 112.0308 1.15
113.0385 C9H5+ 1 113.0386 -0.41
114.0279 C6H4F2+ 1 114.0276 3.17
114.0338 C8H4N+ 1 114.0338 -0.22
114.0464 C9H6+ 1 114.0464 -0.36
115.0416 C8H5N+ 1 115.0417 -0.44
115.0542 C9H7+ 1 115.0542 0.2
116.0496 C8H6N+ 1 116.0495 0.73
117.0135 C8H2F+ 1 117.0135 -0.04
117.0446 C7H5N2+ 1 117.0447 -1.15
117.0572 C8H7N+ 1 117.0573 -0.77
118.0213 C8H3F+ 1 118.0213 0
118.0525 C7H6N2+ 1 118.0525 -0.42
119.0103 C5H2F3+ 1 119.0103 0.24
119.0291 C8H4F+ 1 119.0292 -0.21
119.0492 C8H7O+ 1 119.0491 0.41
120.0206 C7H4O2+ 1 120.0206 -0.01
120.037 C8H5F+ 1 120.037 -0.08
120.0443 C7H6NO+ 1 120.0444 -0.67
121.0396 C6H5N2O+ 1 121.0396 -0.16
122.015 C10H2+ 1 122.0151 -1.08
123.0103 C9HN+ 1 123.0104 -0.49
123.0228 C10H3+ 1 123.0229 -0.87
123.0353 C6H4FN2+ 1 123.0353 -0.27
124.0182 C9H2N+ 1 124.0182 0.04
124.0554 C7H7FN+ 1 124.0557 -2.53
125.0197 C7H3F2+ 1 125.0197 -0.42
125.0386 C10H5+ 1 125.0386 0.19
126.0274 C7H4F2+ 1 126.0276 -1.57
126.0464 C10H6+ 1 126.0464 -0.17
127.0354 C7H5F2+ 1 127.0354 0.45
127.0413 C9H5N+ 1 127.0417 -2.76
127.0542 C10H7+ 1 127.0542 -0.29
128.0494 C9H6N+ 1 128.0495 -0.43
128.062 C10H8+ 1 128.0621 -0.01
129.0446 C8H5N2+ 1 129.0447 -0.66
129.0572 C9H7N+ 1 129.0573 -0.62
130.0402 C7H4N3+ 1 130.04 1.9
130.0652 C9H8N+ 1 130.0651 0.42
131.0291 C9H4F+ 1 131.0292 -0.11
132.0181 C6H3F3+ 1 132.0181 -0.05
132.0242 C8H3FN+ 1 132.0244 -1.16
132.037 C9H5F+ 1 132.037 -0.07
132.0445 C8H6NO+ 1 132.0444 0.68
133.0259 C6H4F3+ 1 133.026 -0.69
133.0322 C8H4FN+ 1 133.0322 -0.22
133.0448 C9H6F+ 1 133.0448 -0.34
134.04 C8H5FN+ 1 134.0401 -0.33
135.0236 C11H3+ 2 135.0229 4.99
135.0478 C8H6FN+ 1 135.0479 -0.81
136.0176 C10H2N+ 1 136.0182 -4.08
136.0317 C8H5FO+ 1 136.0319 -1.5
136.043 C7H5FN2+ 1 136.0431 -0.65
137.0386 C11H5+ 1 137.0386 0.32
138.0275 C8H4F2+ 1 138.0276 -0.13
138.0339 C10H4N+ 1 138.0338 0.25
138.0463 C11H6+ 1 138.0464 -0.52
139.0229 C7H3F2N+ 1 139.0228 0.31
139.0356 C8H5F2+ 1 139.0354 1.49
139.0417 C10H5N+ 1 139.0417 0.07
139.054 C11H7+ 1 139.0542 -1.27
140.0494 C10H6N+ 1 140.0495 -0.25
141.0137 C10H2F+ 1 141.0135 1.03
141.0258 C6H3F2N2+ 1 141.0259 -0.72
141.0446 C9H5N2+ 1 141.0447 -0.95
141.0572 C10H7N+ 1 141.0573 -0.5
142.0215 C10H3F+ 1 142.0213 1.06
142.0527 C9H6N2+ 1 142.0525 0.92
143.0103 C7H2F3+ 1 143.0103 -0.43
143.0292 C10H4F+ 1 143.0292 0.04
143.0366 C9H5NO+ 1 143.0366 0.03
144.0184 C7H3F3+ 1 144.0181 1.76
144.0244 C9H3FN+ 1 144.0244 0.11
144.0366 C10H5F+ 1 144.037 -2.57
144.0443 C9H6NO+ 1 144.0444 -0.42
145.026 C7H4F3+ 1 145.026 0.27
145.032 C9H4FN+ 1 145.0322 -1.23
145.0648 C10H9O+ 1 145.0648 -0.08
146.0151 C12H2+ 1 146.0151 -0.35
146.0401 C9H5FN+ 1 146.0401 0.59
146.0601 C9H8NO+ 1 146.06 0.27
147.023 C12H3+ 1 147.0229 0.5
147.0353 C8H4FN2+ 1 147.0353 -0.29
148.0182 C11H2N+ 1 148.0182 -0.1
148.0307 C12H4+ 1 148.0308 -0.08
149.0198 C9H3F2+ 1 149.0197 0.79
150.0151 C8H2F2N+ 1 150.015 0.45
150.0341 C11H4N+ 1 150.0338 1.56
150.0476 C9H7FO+ 1 150.0475 0.57
151.0353 C9H5F2+ 1 151.0354 -0.48
151.0419 C11H5N+ 1 151.0417 1.59
152.0495 C11H6N+ 1 152.0495 0.03
153.0446 C10H5N2+ 1 153.0447 -1.01
153.0573 C11H7N+ 1 153.0573 -0.13
154.0651 C11H8N+ 1 154.0651 -0.1
155.0292 C11H4F+ 1 155.0292 0.55
155.0603 C10H7N2+ 1 155.0604 -0.22
156.0181 C8H3F3+ 1 156.0181 -0.23
156.0238 C10H3FN+ 1 156.0244 -3.61
156.0369 C11H5F+ 1 156.037 -0.51
156.0435 C8H4N4+ 2 156.043 3.03
157.0261 C8H4F3+ 1 157.026 0.69
157.0448 C11H6F+ 1 157.0448 -0.09
157.0521 C10H7NO+ 1 157.0522 -0.8
158.0341 C8H5F3+ 1 158.0338 2.18
158.04 C10H5FN+ 1 158.0401 -0.09
159.0416 C8H6F3+ 1 159.0416 -0.26
159.0479 C10H6FN+ 1 159.0479 -0.18
159.0554 C9H7N2O+ 1 159.0553 0.38
160.0372 C7H5F3N+ 1 160.0369 1.87
160.0431 C9H5FN2+ 1 160.0431 -0.11
161.0197 C10H3F2+ 1 161.0197 -0.08
161.0397 C10H6FO+ 1 161.0397 -0.06
162.0276 C10H4F2+ 1 162.0276 0.2
162.034 C12H4N+ 1 162.0338 0.77
163.0231 C9H3F2N+ 1 163.0228 1.92
163.0351 C10H5F2+ 1 163.0354 -2.04
163.0416 C12H5N+ 1 163.0417 -0.43
164.031 C9H4F2N+ 2 164.0306 2.24
164.0495 C12H6N+ 1 164.0495 -0.1
165.0384 C9H5F2N+ 1 165.0385 -0.53
165.0448 C11H5N2+ 1 165.0447 0.21
165.0572 C12H7N+ 1 165.0573 -0.73
166.0463 C9H6F2N+ 1 166.0463 0.17
166.0525 C11H6N2+ 1 166.0525 -0.18
166.0651 C12H8N+ 1 166.0651 -0.21
167.0291 C12H4F+ 1 167.0292 -0.45
167.0419 C8H5F2N2+ 2 167.0415 2.39
167.0603 C11H7N2+ 1 167.0604 -0.63
168.0248 C11H3FN+ 2 168.0244 2.18
168.037 C12H5F+ 1 168.037 0
168.0445 C11H6NO+ 1 168.0444 0.47
168.0681 C11H8N2+ 1 168.0682 -0.77
169.0258 C9H4F3+ 1 169.026 -1.07
169.0322 C11H4FN+ 1 169.0322 0.07
170.0212 C8H3F3N+ 1 170.0212 -0.18
170.04 C11H5FN+ 1 170.0401 -0.38
170.06 C11H8NO+ 1 170.06 -0.47
171.0353 C10H4FN2+ 1 171.0353 -0.13
171.0477 C11H6FN+ 1 171.0479 -0.87
171.0547 C10H7N2O+ 1 171.0553 -3.33
172.0303 C14H4+ 1 172.0308 -2.33
172.0554 C11H7FN+ 1 172.0557 -1.88
173.0512 C10H6FN2+ 1 173.051 1.2
174.0345 C13H4N+ 2 174.0338 3.76
174.0526 C8H7F3N+ 1 174.0525 0.75
175.0355 C11H5F2+ 1 175.0354 0.9
176.0307 C10H4F2N+ 1 176.0306 0.5
177.0447 C12H5N2+ 1 177.0447 -0.31
178.0395 C11H4N3+ 1 178.04 -2.72
179.0603 C12H7N2+ 1 179.0604 -0.31
180.056 C11H6N3+ 2 180.0556 2.2
180.0682 C12H8N2+ 1 180.0682 -0.28
181.0261 C10H4F3+ 1 181.026 0.77
181.076 C12H9N2+ 1 181.076 -0.25
182.0335 C10H5F3+ 1 182.0338 -1.74
182.0402 C12H5FN+ 1 182.0401 0.75
182.0599 C12H8NO+ 1 182.06 -0.94
183.0286 C9H4F3N+ 1 183.029 -2.1
183.0353 C11H4FN2+ 1 183.0353 -0.18
183.0478 C12H6FN+ 1 183.0479 -0.32
183.0554 C11H7N2O+ 1 183.0553 0.71
184.0557 C12H7FN+ 1 184.0557 -0.29
184.0633 C11H8N2O+ 1 184.0631 0.95
185.0516 C11H6FN2+ 2 185.051 3.44
186.0274 C12H4F2+ 1 186.0276 -0.63
186.035 C11H5FNO+ 1 186.035 0.28
186.0587 C11H7FN2+ 1 186.0588 -0.2
187.0227 C11H3F2N+ 1 187.0228 -0.68
187.0428 C11H6FNO+ 1 187.0428 0.25
188.0307 C11H4F2N+ 1 188.0306 0.57
188.0505 C11H7FNO+ 1 188.0506 -0.63
189.0381 C11H5F2N+ 1 189.0385 -2.05
189.0451 C13H5N2+ 2 189.0447 2.2
190.0336 C10H4F2N2+ 1 190.0337 -0.77
190.0457 C11H6F2N+ 1 190.0463 -2.8
190.0529 C10H7FN2O+ 2 190.0537 -4.33
191.0413 C10H5F2N2+ 1 191.0415 -1.31
191.0604 C13H7N2+ 1 191.0604 0.03
192.0682 C13H8N2+ 1 192.0682 0.11
193.0324 C13H4FN+ 1 193.0322 0.84
194.0412 C10H6F2NO+ 1 194.0412 0.02
195.0348 C12H4FN2+ 1 195.0353 -2.48
195.0555 C12H7N2O+ 2 195.0553 0.93
196.0437 C12H5FN2+ 2 196.0431 2.82
197.0509 C12H6FN2+ 1 197.051 -0.07
198.0462 C11H5FN3+ 1 198.0462 -0.01
199.0666 C12H8FN2+ 1 199.0666 -0.01
200.031 C12H4F2N+ 2 200.0306 1.74
202.0461 C12H6F2N+ 1 202.0463 -1.1
206.0413 C11H6F2NO+ 1 206.0412 0.5
207.0289 C11H4F3N+ 1 207.029 -0.51
208.0366 C11H5F3N+ 1 208.0369 -1.06
208.063 C13H8N2O+ 1 208.0631 -0.45
209.0513 C13H6FN2+ 2 209.051 1.61
209.0707 C13H9N2O+ 1 209.0709 -1.1
210.0403 C10H5F3N2+ 1 210.0399 1.98
210.0589 C13H7FN2+ 2 210.0588 0.68
211.0667 C13H8FN2+ 2 211.0666 0.55
213.0382 C13H5F2N+ 1 213.0385 -1.3
215.0414 C12H5F2N2+ 1 215.0415 -0.56
216.0492 C12H6F2N2+ 1 216.0494 -0.81
217.0572 C12H7F2N2+ 1 217.0572 0.18
222.0534 C12H7F3N+ 1 222.0525 3.96
227.0416 C13H5F2N2+ 2 227.0415 0.26
228.0494 C13H6F2N2+ 2 228.0494 0.06
229.0574 C13H7F2N2+ 2 229.0572 1.04
235.0478 C12H6F3N2+ 1 235.0478 0.05
236.0562 C12H7F3N2+ 1 236.0556 2.4
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
50.0151 5837501 38
51.0229 3415969.8 22
52.0181 1296659.2 8
52.0307 413674.1 2
53.0022 1393024.2 9
53.0386 1976617.9 13
53.9975 897868.4 5
57.0135 29041948 192
59.0291 12376186 82
61.0072 1285430.4 8
62.0151 4508949 29
63.0229 33326208 221
64.0181 1329991.6 8
64.0307 961961.9 6
65.0022 368155.1 2
65.026 968352.3 6
65.0386 2953025.2 19
66.0338 1537300.4 10
66.0464 283973.2 1
67.0416 1350093.9 8
67.9892 322641.7 2
68.0495 273496.2 1
68.9947 1356500.5 9
69.0135 958031.8 6
71.0291 223871.4 1
74.015 6466605 42
75.004 3839599.2 25
75.0229 12593564 83
76.0181 3360279.2 22
76.0306 1011939.8 6
77.0021 8313128 55
77.0385 4078864 27
78.0338 16132240 107
78.0463 959765.3 6
79.0177 216740.3 1
79.0416 2723252.5 18
79.0541 1805970.5 11
80.0494 795318.6 5
81.0135 4284919 28
81.0334 264372.9 1
82.0213 187723.6 1
82.0287 168433 1
83.0291 150355216 999
84.037 435348.3 2
86.0151 1380107 9
87.0229 7742964.5 51
88.0119 990921.1 6
88.0181 2368176 15
88.0307 3369796.5 22
89.0385 40773440 270
90.0339 1661822.5 11
90.0464 3522132.5 23
91.0416 982338.9 6
91.0541 734470.4 4
92.0057 398992.5 2
92.0258 249687.3 1
92.0369 3532789.2 23
92.0495 316740.2 2
93.0135 16339428 108
93.0447 2022306.8 13
94.0213 1337063.6 8
95.0291 1188856.1 7
95.0491 6544678.5 43
96.0443 12070639 80
98.0151 47038264 312
99.0229 84717280 562
100.0182 1794045.5 11
100.0306 371165.4 2
101.0197 1009090.9 6
101.0386 929920.9 6
102.0337 806346.6 5
102.0463 1992454.5 13
103.0291 1013389.6 6
103.0414 239761.4 1
103.0542 2767129 18
104.0494 1599530 10
105.0134 681463.4 4
105.0447 4892184.5 32
106.0213 1420806.2 9
106.0651 4715321 31
107.0291 12107774 80
108.037 7294456.5 48
109.0448 111073384 738
111.0229 1860285.5 12
112.0119 1007485.4 6
112.0181 1160292.2 7
112.0309 965431.5 6
113.0385 35552016 236
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//
