ACCESSION: MSBNK-Eawag-EQ368507
RECORD_TITLE: Flunixine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-0a59-2920000000-bbf4b2222726f83a7484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.44
57.0135 C3H2F+ 1 57.0135 -0.26
59.0291 C3H4F+ 1 59.0292 -0.25
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -1.18
65.026 C4H3N+ 1 65.026 0.3
65.0386 C5H5+ 1 65.0386 -0.41
66.0338 C4H4N+ 1 66.0338 -0.54
67.0178 C4H3O+ 1 67.0178 -0.61
67.0417 C4H5N+ 1 67.0417 0.14
68.0495 C4H6N+ 1 68.0495 -0.23
74.015 C6H2+ 1 74.0151 -0.97
75.004 C3HF2+ 1 75.0041 -1.11
75.0229 C6H3+ 1 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -0.6
77.0021 C5HO+ 1 77.0022 -0.92
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.33
79.0416 C5H5N+ 1 79.0417 -0.26
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.57
81.0135 C5H2F+ 1 81.0135 0.19
83.0291 C5H4F+ 1 83.0292 -0.54
87.023 C7H3+ 1 87.0229 0.38
89.0385 C7H5+ 1 89.0386 -0.41
90.0464 C7H6+ 1 90.0464 0.32
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 1 91.0542 -0.73
92.0368 C5H4N2+ 1 92.0369 -0.65
93.0135 C6H2F+ 1 93.0135 -0.27
93.0448 C5H5N2+ 1 93.0447 0.6
95.0292 C6H4F+ 1 95.0292 0.16
95.0366 C5H5NO+ 1 95.0366 0.47
95.0491 C6H7O+ 1 95.0491 -0.64
96.0444 C5H6NO+ 1 96.0444 -0.21
98.0151 C8H2+ 1 98.0151 -0.02
99.0229 C8H3+ 1 99.0229 -0.07
102.0465 C8H6+ 1 102.0464 0.57
103.0291 C6H3N2+ 1 103.0291 0.15
103.0541 C8H7+ 1 103.0542 -0.94
104.0496 C7H6N+ 1 104.0495 1.29
105.0446 C6H5N2+ 1 105.0447 -1
106.0652 C7H8N+ 1 106.0651 0.23
107.0292 C7H4F+ 1 107.0292 0.05
108.0369 C7H5F+ 1 108.037 -0.83
109.0448 C7H6F+ 1 109.0448 0.05
110.0482 C2H7FN2O2+ 1 110.0486 -3.34
113.0385 C9H5+ 1 113.0386 -0.32
114.0275 C6H4F2+ 1 114.0276 -0.77
114.0338 C8H4N+ 1 114.0338 0.13
115.0416 C8H5N+ 1 115.0417 -0.7
115.0543 C9H7+ 1 115.0542 0.55
116.0494 C8H6N+ 1 116.0495 -0.48
117.0573 C8H7N+ 1 117.0573 -0.35
119.0292 C8H4F+ 1 119.0292 0.13
120.0371 C8H5F+ 1 120.037 1.08
121.0396 C6H5N2O+ 1 121.0396 0.09
123.0231 C10H3+ 1 123.0229 1.74
123.0353 C6H4FN2+ 1 123.0353 -0.27
124.0181 C9H2N+ 1 124.0182 -0.37
125.0199 C7H3F2+ 1 125.0197 1.42
126.0464 C10H6+ 1 126.0464 0.07
127.0354 C7H5F2+ 1 127.0354 0.13
127.0541 C10H7+ 1 127.0542 -0.76
128.0495 C9H6N+ 1 128.0495 0.35
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 0.04
129.0572 C9H7N+ 1 129.0573 -1.01
130.0652 C9H8N+ 1 130.0651 0.88
131.0296 C9H4F+ 1 131.0292 3.55
132.0181 C6H3F3+ 1 132.0181 -0.43
132.037 C9H5F+ 1 132.037 0.38
132.0444 C8H6NO+ 1 132.0444 0.23
133.026 C6H4F3+ 1 133.026 0.44
133.0448 C9H6F+ 1 133.0448 0.11
134.04 C8H5FN+ 1 134.0401 -0.18
135.0478 C8H6FN+ 1 135.0479 -0.51
136.0318 C8H5FO+ 1 136.0319 -0.47
136.0433 C7H5FN2+ 1 136.0431 1.19
137.0391 C11H5+ 2 137.0386 3.67
138.0276 C8H4F2+ 1 138.0276 0.52
138.0338 C10H4N+ 1 138.0338 -0.19
138.0464 C11H6+ 1 138.0464 -0.3
139.0354 C8H5F2+ 1 139.0354 0.34
139.0416 C10H5N+ 1 139.0417 -0.29
139.0541 C11H7+ 1 139.0542 -1.05
140.0495 C10H6N+ 1 140.0495 0.03
141.0259 C6H3F2N2+ 1 141.0259 -0.15
141.0448 C9H5N2+ 1 141.0447 0.39
141.0573 C10H7N+ 1 141.0573 0.14
142.0526 C9H6N2+ 1 142.0525 0.28
143.0292 C10H4F+ 1 143.0292 0.04
144.0182 C7H3F3+ 1 144.0181 0.44
144.0241 C9H3FN+ 1 144.0244 -1.9
144.0372 C10H5F+ 1 144.037 1.25
145.026 C7H4F3+ 1 145.026 -0.01
145.0648 C10H9O+ 1 145.0648 0.13
146.0402 C9H5FN+ 1 146.0401 0.8
146.0601 C9H8NO+ 1 146.06 0.68
147.0353 C8H4FN2+ 1 147.0353 -0.09
148.0183 C11H2N+ 1 148.0182 0.91
150.0341 C11H4N+ 1 150.0338 1.5
151.0355 C9H5F2+ 1 151.0354 0.77
151.0413 C11H5N+ 1 151.0417 -2.06
152.0497 C11H6N+ 1 152.0495 1.41
153.0573 C11H7N+ 1 153.0573 -0.07
154.0651 C11H8N+ 1 154.0651 -0.1
155.0603 C10H7N2+ 1 155.0604 -0.22
156.0182 C8H3F3+ 1 156.0181 0.34
156.037 C11H5F+ 1 156.037 0.26
156.0681 C10H8N2+ 1 156.0682 -0.57
157.0449 C11H6F+ 1 157.0448 0.61
157.052 C10H7NO+ 1 157.0522 -1.12
158.0338 C8H5F3+ 1 158.0338 0.15
158.04 C10H5FN+ 1 158.0401 -0.47
159.0417 C8H6F3+ 1 159.0416 0.37
159.048 C10H6FN+ 1 159.0479 0.64
159.0551 C9H7N2O+ 1 159.0553 -0.88
160.0366 C7H5F3N+ 1 160.0369 -1.75
160.0433 C9H5FN2+ 1 160.0431 0.95
162.0277 C10H4F2+ 1 162.0276 0.63
163.023 C9H3F2N+ 1 163.0228 1.43
163.0355 C10H5F2+ 1 163.0354 0.47
163.0418 C12H5N+ 1 163.0417 1.1
164.0495 C12H6N+ 1 164.0495 -0.1
165.0385 C9H5F2N+ 1 165.0385 -0.04
165.0449 C11H5N2+ 1 165.0447 0.94
165.0571 C12H7N+ 1 165.0573 -1.34
166.0462 C9H6F2N+ 1 166.0463 -0.37
166.0526 C11H6N2+ 1 166.0525 0.06
166.0647 C12H8N+ 1 166.0651 -2.5
167.0604 C11H7N2+ 1 167.0604 0.15
168.0245 C11H3FN+ 1 168.0244 0.81
168.0444 C11H6NO+ 1 168.0444 -0.06
168.0683 C11H8N2+ 1 168.0682 0.54
169.026 C9H4F3+ 1 169.026 0.17
169.0324 C11H4FN+ 1 169.0322 0.78
170.0212 C8H3F3N+ 1 170.0212 0.18
170.0403 C11H5FN+ 1 170.0401 1.51
170.0601 C11H8NO+ 1 170.06 0.35
171.0479 C11H6FN+ 1 171.0479 0.18
171.0551 C10H7N2O+ 1 171.0553 -1.16
172.0306 C14H4+ 1 172.0308 -0.82
172.0373 C8H5F3N+ 1 172.0369 2.38
172.0558 C11H7FN+ 1 172.0557 0.5
174.034 C13H4N+ 1 174.0338 0.94
174.0523 C8H7F3N+ 1 174.0525 -1.21
175.0353 C11H5F2+ 1 175.0354 -0.25
176.0306 C10H4F2N+ 1 176.0306 -0.47
177.0512 C11H7F2+ 1 177.051 0.89
179.0604 C12H7N2+ 1 179.0604 0.03
180.0682 C12H8N2+ 1 180.0682 0.11
181.076 C12H9N2+ 1 181.076 -0.08
182.0337 C10H5F3+ 1 182.0338 -0.58
182.0405 C12H5FN+ 2 182.0401 2.29
182.0598 C12H8NO+ 1 182.06 -1.43
182.0844 C12H10N2+ 2 182.0838 2.8
183.0289 C9H4F3N+ 1 183.029 -0.85
183.0479 C12H6FN+ 1 183.0479 0.17
183.0555 C11H7N2O+ 1 183.0553 0.88
183.0679 C12H9NO+ 1 183.0679 0.35
184.0558 C12H7FN+ 1 184.0557 0.36
184.063 C11H8N2O+ 1 184.0631 -0.84
185.0442 C9H6F3N+ 1 185.0447 -2.73
185.0512 C11H6FN2+ 1 185.051 1.07
185.0634 C12H8FN+ 1 185.0635 -0.53
185.071 C11H9N2O+ 1 185.0709 0.44
186.0588 C11H7FN2+ 1 186.0588 0.01
187.0355 C12H5F2+ 1 187.0354 0.57
187.0429 C11H6FNO+ 1 187.0428 0.36
188.0305 C11H4F2N+ 1 188.0306 -0.86
188.0432 C12H6F2+ 1 188.0432 0.06
188.0507 C11H7FNO+ 1 188.0506 0.27
189.0384 C11H5F2N+ 1 189.0385 -0.51
190.0333 C10H4F2N2+ 1 190.0337 -1.93
190.0458 C11H6F2N+ 1 190.0463 -2.75
190.053 C10H7FN2O+ 2 190.0537 -3.91
191.0414 C10H5F2N2+ 1 191.0415 -0.9
191.0604 C13H7N2+ 1 191.0604 0.13
192.0445 C13H6NO+ 1 192.0444 0.52
192.0683 C13H8N2+ 1 192.0682 0.31
193.0323 C13H4FN+ 1 193.0322 0.42
194.0407 C10H6F2NO+ 2 194.0412 -2.41
195.035 C12H4FN2+ 1 195.0353 -1.35
195.0481 C13H6FN+ 2 195.0479 1.34
195.0553 C12H7N2O+ 1 195.0553 0.06
196.0363 C10H5F3N+ 1 196.0369 -2.96
197.051 C12H6FN2+ 1 197.051 0.19
199.0664 C12H8FN2+ 1 199.0666 -1.22
200.0442 C10H7F3O+ 2 200.0444 -0.8
202.0462 C12H6F2N+ 1 202.0463 -0.26
203.0538 C12H7F2N+ 1 203.0541 -1.51
204.0492 C11H6F2N2+ 1 204.0494 -0.57
205.046 C12H7F2O+ 1 205.0459 0.3
206.0334 C12H5F3+ 1 206.0338 -1.92
206.0415 C11H6F2NO+ 2 206.0412 1.38
208.0368 C11H5F3N+ 1 208.0369 -0.15
208.0633 C13H8N2O+ 2 208.0631 0.65
209.0447 C11H6F3N+ 1 209.0447 0.07
209.071 C13H9N2O+ 1 209.0709 0.29
210.0404 C10H5F3N2+ 1 210.0399 2.07
210.0589 C13H7FN2+ 1 210.0588 0.39
211.0667 C13H8FN2+ 2 211.0666 0.65
212.0504 C13H7FNO+ 1 212.0506 -1.03
213.0377 C13H5F2N+ 1 213.0385 -3.46
214.0452 C8H5F3N4+ 1 214.0461 -4.31
214.0543 C9H8F2N2O2+ 2 214.0548 -2.5
215.0416 C12H5F2N2+ 1 215.0415 0.13
216.0494 C12H6F2N2+ 2 216.0494 0.39
217.0573 C12H7F2N2+ 2 217.0572 0.41
221.051 C14H6FN2+ 2 221.051 0.26
222.0529 C12H7F3N+ 1 222.0525 1.53
227.0617 C13H8FN2O+ 2 227.0615 0.8
228.0493 C13H6F2N2+ 1 228.0494 -0.33
229.0574 C13H7F2N2+ 2 229.0572 1.17
230.0644 C13H8F2N2+ 1 230.065 -2.46
231.073 C13H9F2N2+ 2 231.0728 0.9
233.0527 C9H8F3N2O2+ 2 233.0532 -2.23
235.0478 C12H6F3N2+ 1 235.0478 0.17
236.0556 C12H7F3N2+ 1 236.0556 0.24
237.0394 C12H6F3NO+ 1 237.0396 -0.93
237.0634 C12H8F3N2+ 1 237.0634 -0.25
238.0535 C14H7FN2O+ 1 238.0537 -0.89
239.0615 C14H8FN2O+ 2 239.0615 -0.03
241.0568 C14H7F2N2+ 1 241.0572 -1.75
245.0523 C13H7F2N2O+ 2 245.0521 0.83
248.0553 C13H7F3N2+ 1 248.0556 -1.03
249.0635 C13H8F3N2+ 1 249.0634 0.36
251.0426 C12H6F3N2O+ 1 251.0427 -0.29
253.0582 C12H8F3N2O+ 1 253.0583 -0.61
257.0523 C14H7F2N2O+ 2 257.0521 0.6
258.0599 C14H8F2N2O+ 2 258.0599 0.07
263.0426 C13H6F3N2O+ 1 263.0427 -0.09
264.0505 C13H7F3N2O+ 1 264.0505 -0.11
277.0587 C14H8F3N2O+ 1 277.0583 1.18
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
50.0151 3185019.8 11
51.0229 1647470.6 5
53.0022 1124790 4
53.0386 353164 1
57.0135 5934071.5 21
59.0291 4380151.5 15
62.0151 792554.2 2
63.0229 7628872 27
64.0181 279646.8 1
65.026 1574093.1 5
65.0386 2059081.4 7
66.0338 802090.8 2
67.0178 407554.1 1
67.0417 1184859.5 4
68.0495 363244.3 1
74.015 887267.2 3
75.004 1155240.6 4
75.0229 6584827 23
76.0181 1269503.9 4
77.0021 12921774 46
77.0385 1046956.5 3
78.0338 17417154 62
79.0416 3973149 14
79.0542 1246706.1 4
80.0494 389857.8 1
81.0135 927991.2 3
83.0291 91322592 329
87.023 1009769.1 3
89.0385 26219120 94
90.0464 4727990 17
91.0417 287012.8 1
91.0542 434747.3 1
92.0368 2777134.5 10
93.0135 5800262 20
93.0448 3226143.2 11
95.0292 2158804.2 7
95.0366 1182248.6 4
95.0491 1215864.9 4
96.0444 15262522 55
98.0151 9871327 35
99.0229 68304056 246
102.0465 454857 1
103.0291 1093187 3
103.0541 1149055.4 4
104.0496 289501.8 1
105.0446 1375606 4
106.0652 9133532 32
107.0292 3857959.8 13
108.0369 2580953 9
109.0448 276981856 999
110.0482 307367.2 1
113.0385 5878057 21
114.0275 749334.1 2
114.0338 2144383.8 7
115.0416 1311842.6 4
115.0543 3656379.8 13
116.0494 1118647 4
117.0573 1813477.5 6
119.0292 19514798 70
120.0371 718600.4 2
121.0396 1845117.8 6
123.0231 317616.2 1
123.0353 2414678.2 8
124.0181 333205.5 1
125.0199 2370069.5 8
126.0464 926928.4 3
127.0354 2592487 9
127.0541 3573224 12
128.0495 3796370.5 13
128.062 2212478.2 7
129.0447 1074153.4 3
129.0572 1642970.6 5
130.0652 1130841.2 4
131.0296 1108661.2 3
132.0181 2489634.5 8
132.037 3685745.5 13
132.0444 372164 1
133.026 1422696.5 5
133.0448 3689246.8 13
134.04 2859852 10
135.0478 2777373.5 10
136.0318 925169.2 3
136.0433 1091335.2 3
137.0391 5588932.5 20
138.0276 4648713 16
138.0338 1376171.1 4
138.0464 1453862 5
139.0354 4687284 16
139.0416 1626526.6 5
139.0541 2048163.8 7
140.0495 113095808 407
141.0259 3919541.5 14
141.0448 1230437.5 4
141.0573 1617334.1 5
142.0526 4417707.5 15
143.0292 844693.6 3
144.0182 741889.9 2
144.0241 415835.4 1
144.0372 277783.5 1
145.026 11283480 40
145.0648 4931433 17
146.0402 378289.9 1
146.0601 2287845.8 8
147.0353 28932798 104
148.0183 288588.2 1
150.0341 395445.3 1
151.0355 2768628.2 9
151.0413 292707.3 1
152.0497 1137189.6 4
153.0573 7991132.5 28
154.0651 33905932 122
155.0603 16458580 59
156.0182 379736.2 1
156.037 810485.9 2
156.0681 1311018.6 4
157.0449 24579904 88
157.052 2231372.5 8
158.0338 4095791 14
158.04 27968690 100
159.0417 3497533.2 12
159.048 8847146 31
159.0551 1280391.9 4
160.0366 834504.4 3
160.0433 2185298.2 7
162.0277 4658503.5 16
163.023 370743.1 1
163.0355 661420.3 2
163.0418 1289929 4
164.0495 30567654 110
165.0385 4360603 15
165.0449 5279114 19
165.0571 2497896.5 9
166.0462 1061089.9 3
166.0526 10642456 38
166.0647 1942291.5 7
167.0604 28681440 103
168.0245 362011.2 1
168.0444 739764.7 2
168.0683 1825568 6
169.026 911170.1 3
169.0324 1403492.4 5
170.0212 2518042.5 9
170.0403 1486899.8 5
170.0601 1512450.4 5
171.0479 1703551.9 6
171.0551 326932.9 1
172.0306 387866.7 1
172.0373 708286.1 2
172.0558 758204.4 2
174.034 1296670.9 4
174.0523 1998962.1 7
175.0353 822151.9 2
176.0306 3192833.8 11
177.0512 1280786 4
179.0604 17348528 62
180.0682 17877886 64
181.076 92969512 335
182.0337 11530945 41
182.0405 5479663.5 19
182.0598 1581467.9 5
182.0844 1476096.9 5
183.0289 1514047.5 5
183.0479 5372439 19
183.0555 3480176 12
183.0679 333784 1
184.0558 26344612 95
184.063 1609763 5
185.0442 3842642 13
185.0512 1842216.6 6
185.0634 1288743.9 4
185.071 2317649 8
186.0588 56732024 204
187.0355 687079.3 2
187.0429 1603413.6 5
188.0305 1932377.1 6
188.0432 385936 1
188.0507 2218628.8 8
189.0384 24155184 87
190.0333 932031.4 3
190.0458 8936960 32
190.053 2069993.5 7
191.0414 2245587 8
191.0604 7176460.5 25
192.0445 1082826.8 3
192.0683 4285364.5 15
193.0323 833522.8 3
194.0407 1280587.8 4
195.035 440459.3 1
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//
