ACCESSION: MSBNK-Eawag-EQ368506
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0bti-0790000000-07ca5cb6f169826c16fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0228 C4H3+ 1 51.0229 -1.89
52.0181 C3H2N+ 1 52.0182 -1.07
53.0022 C3HO+ 1 53.0022 -0.4
57.0134 C3H2F+ 1 57.0135 -2.19
63.0228 C5H3+ 1 63.0229 -2.8
65.0385 C5H5+ 1 65.0386 -1.33
66.0337 C4H4N+ 1 66.0338 -1.9
67.0416 C4H5N+ 1 67.0417 -0.61
75.0228 C6H3+ 1 75.0229 -1.55
77.0021 C5HO+ 1 77.0022 -0.66
78.0338 C5H4N+ 1 78.0338 -0.71
79.0416 C5H5N+ 1 79.0417 -0.39
80.0493 C5H6N+ 1 80.0495 -2.07
83.0291 C5H4F+ 1 83.0292 -0.9
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.24
92.0494 C6H6N+ 1 92.0495 -1.26
93.0447 C5H5N2+ 1 93.0447 0.06
95.0292 C6H4F+ 1 95.0292 0.16
95.0365 C5H5NO+ 1 95.0366 -0.58
96.0443 C5H6NO+ 1 96.0444 -0.52
98.015 C8H2+ 1 98.0151 -1.24
99.0229 C8H3+ 1 99.0229 -0.77
106.0651 C7H8N+ 1 106.0651 -0.05
107.029 C7H4F+ 1 107.0292 -1.17
109.0448 C7H6F+ 1 109.0448 -0.23
110.0482 C2H7FN2O2+ 1 110.0486 -4.06
110.0601 C6H8NO+ 1 110.06 0.27
112.0393 C5H6NO2+ 1 112.0393 -0.4
115.0542 C9H7+ 1 115.0542 -0.32
117.0571 C8H7N+ 1 117.0573 -1.71
119.0291 C8H4F+ 1 119.0292 -0.29
121.0396 C6H5N2O+ 1 121.0396 -0.49
123.0352 C6H4FN2+ 1 123.0353 -1
127.0353 C7H5F2+ 1 127.0354 -0.34
128.0619 C10H8+ 1 128.0621 -1.18
129.0569 C9H7N+ 1 129.0573 -3.03
133.0259 C6H4F3+ 1 133.026 -0.46
133.0448 C9H6F+ 1 133.0448 -0.11
134.0401 C8H5FN+ 1 134.0401 0.05
137.0396 C8H6FO+ 1 137.0397 -0.65
139.0353 C8H5F2+ 1 139.0354 -0.31
140.0494 C10H6N+ 1 140.0495 -0.47
141.0259 C6H3F2N2+ 1 141.0259 -0.08
142.0525 C9H6N2+ 1 142.0525 -0.21
145.0258 C7H4F3+ 1 145.026 -0.77
147.0352 C8H4FN2+ 1 147.0353 -0.43
151.0356 C9H5F2+ 1 151.0354 1.57
153.0571 C11H7N+ 1 153.0573 -1.11
154.0651 C11H8N+ 1 154.0651 -0.1
155.0603 C10H7N2+ 1 155.0604 -0.42
155.0729 C11H9N+ 1 155.073 -0.39
156.0682 C10H8N2+ 1 156.0682 0.07
157.0448 C11H6F+ 1 157.0448 0.1
158.0338 C8H5F3+ 1 158.0338 0.09
158.0401 C10H5FN+ 1 158.0401 0.29
159.0416 C8H6F3+ 1 159.0416 -0.01
164.0494 C12H6N+ 1 164.0495 -0.4
165.0383 C9H5F2N+ 1 165.0385 -0.71
165.0447 C11H5N2+ 1 165.0447 -0.15
165.0569 C12H7N+ 1 165.0573 -2.49
166.0463 C9H6F2N+ 1 166.0463 -0.13
166.0528 C11H6N2+ 1 166.0525 1.75
166.0651 C12H8N+ 1 166.0651 -0.21
167.0603 C11H7N2+ 1 167.0604 -0.27
168.0443 C11H6NO+ 1 168.0444 -0.54
168.0683 C11H8N2+ 1 168.0682 0.54
171.0477 C11H6FN+ 1 171.0479 -0.93
172.0366 C8H5F3N+ 1 172.0369 -1.63
174.0525 C8H7F3N+ 1 174.0525 -0.12
175.0604 C8H8F3N+ 1 175.0603 0.43
176.0307 C10H4F2N+ 1 176.0306 0.5
177.0511 C11H7F2+ 1 177.051 0.15
179.0602 C12H7N2+ 1 179.0604 -1.09
180.0681 C12H8N2+ 1 180.0682 -0.44
181.076 C12H9N2+ 1 181.076 -0.36
182.0332 C10H5F3+ 1 182.0338 -3.17
182.0606 C12H8NO+ 2 182.06 2.91
182.0838 C12H10N2+ 1 182.0838 -0.05
183.0476 C12H6FN+ 1 183.0479 -1.52
183.0555 C11H7N2O+ 1 183.0553 1.04
183.0681 C12H9NO+ 2 183.0679 1.45
184.0557 C12H7FN+ 1 184.0557 0.09
185.0447 C9H6F3N+ 1 185.0447 0.08
185.0513 C11H6FN2+ 2 185.051 1.88
185.0634 C12H8FN+ 1 185.0635 -0.59
185.0707 C11H9N2O+ 1 185.0709 -1.13
186.0587 C11H7FN2+ 1 186.0588 -0.2
187.0351 C12H5F2+ 1 187.0354 -1.25
187.0429 C11H6FNO+ 1 187.0428 0.57
188.0431 C12H6F2+ 1 188.0432 -0.47
188.0506 C11H7FNO+ 1 188.0506 -0.2
189.0384 C11H5F2N+ 1 189.0385 -0.51
190.0457 C11H6F2N+ 1 190.0463 -3.12
190.0536 C10H7FN2O+ 1 190.0537 -0.28
191.0603 C13H7N2+ 1 191.0604 -0.5
192.0443 C13H6NO+ 1 192.0444 -0.42
192.0681 C13H8N2+ 1 192.0682 -0.47
193.033 C13H4FN+ 2 193.0322 4.15
193.0763 C13H9N2+ 2 193.076 1.68
195.0553 C12H7N2O+ 1 195.0553 0.21
196.043 C12H5FN2+ 1 196.0431 -0.55
197.0507 C12H6FN2+ 1 197.051 -1.13
198.0589 C12H7FN2+ 1 198.0588 0.67
199.0664 C12H8FN2+ 1 199.0666 -1.22
200.0443 C10H7F3O+ 1 200.0444 -0.35
202.0462 C12H6F2N+ 1 202.0463 -0.41
202.0663 C12H9FNO+ 1 202.0663 0.25
203.0539 C12H7F2N+ 1 203.0541 -0.92
204.0495 C11H6F2N2+ 1 204.0494 0.46
204.0618 C12H8F2N+ 1 204.0619 -0.45
205.0461 C12H7F2O+ 2 205.0459 0.74
206.0334 C12H5F3+ 1 206.0338 -1.92
206.0419 C11H6F2NO+ 2 206.0412 3.17
207.0416 C12H6F3+ 1 207.0416 -0.3
208.0367 C11H5F3N+ 1 208.0369 -0.91
208.0631 C13H8N2O+ 1 208.0631 -0.26
209.0444 C11H6F3N+ 1 209.0447 -1.41
209.071 C13H9N2O+ 1 209.0709 0.1
210.0395 C10H5F3N2+ 1 210.0399 -1.92
210.0589 C13H7FN2+ 1 210.0588 0.39
210.0788 C13H10N2O+ 1 210.0788 -0.02
211.0666 C13H8FN2+ 1 211.0666 0.13
212.032 C10H5F3NO+ 1 212.0318 1.2
212.0503 C13H7FNO+ 1 212.0506 -1.55
212.0742 C13H9FN2+ 1 212.0744 -0.98
213.0384 C13H5F2N+ 1 213.0385 -0.22
213.0661 C12H9N2O2+ 1 213.0659 1.15
214.0555 C9H8F2N2O2+ 1 214.0548 3.25
215.0415 C12H5F2N2+ 1 215.0415 -0.1
216.0495 C12H6F2N2+ 2 216.0494 0.53
216.0614 C13H8F2N+ 1 216.0619 -2.32
217.0572 C12H7F2N2+ 1 217.0572 -0.1
219.0554 C14H7N2O+ 2 219.0553 0.51
219.0657 C13H7N4+ 1 219.0665 -3.57
220.0506 C13H6N3O+ 2 220.0505 0.46
221.051 C14H6FN2+ 2 221.051 0.35
224.0678 C12H9F3N+ 1 224.0682 -1.43
227.062 C13H8FN2O+ 2 227.0615 2.26
228.0495 C13H6F2N2+ 2 228.0494 0.76
229.0575 C13H7F2N2+ 2 229.0572 1.3
229.077 C13H10FN2O+ 1 229.0772 -0.73
230.065 C13H8F2N2+ 1 230.065 -0.2
231.0728 C13H9F2N2+ 2 231.0728 0.08
232.0568 C13H8F2NO+ 1 232.0568 -0.12
233.053 C9H8F3N2O2+ 2 233.0532 -0.98
234.052 C13H7F3N+ 1 234.0525 -2.09
235.0478 C12H6F3N2+ 1 235.0478 0.22
235.0595 C13H8F3N+ 1 235.0603 -3.55
236.0556 C12H7F3N2+ 1 236.0556 -0.06
237.0394 C12H6F3NO+ 1 237.0396 -0.93
237.0639 C12H8F3N2+ 1 237.0634 2.2
238.0538 C14H7FN2O+ 2 238.0537 0.28
239.0614 C14H8FN2O+ 1 239.0615 -0.32
241.0571 C14H7F2N2+ 1 241.0572 -0.5
244.0439 C13H6F2N2O+ 1 244.0443 -1.35
245.0521 C13H7F2N2O+ 2 245.0521 -0.1
248.0387 C12H6F2N2O2+ 1 248.0392 -2.08
248.0557 C13H7F3N2+ 1 248.0556 0.26
249.0634 C13H8F3N2+ 1 249.0634 -0.12
250.0712 C13H9F3N2+ 1 250.0712 0.06
251.0425 C12H6F3N2O+ 1 251.0427 -0.85
251.0788 C13H10F3N2+ 1 251.0791 -0.91
252.0623 C13H9F3NO+ 1 252.0631 -3.23
253.0581 C12H8F3N2O+ 1 253.0583 -1.04
257.052 C14H7F2N2O+ 2 257.0521 -0.26
258.0599 C14H8F2N2O+ 2 258.0599 -0.16
259.0677 C11H10F3N2O2+ 2 259.0689 -4.74
260.0555 C14H7F3N2+ 1 260.0556 -0.36
261.0631 C14H8F3N2+ 1 261.0634 -1.22
262.0552 C13H8F2N2O2+ 1 262.0548 1.35
263.0426 C13H6F3N2O+ 1 263.0427 -0.43
264.0505 C13H7F3N2O+ 1 264.0505 -0.11
265.0542 C8H8F3N4O3+ 3 265.0543 -0.53
268.045 C12H7F3N2O2+ 1 268.0454 -1.51
277.0583 C14H8F3N2O+ 1 277.0583 -0.16
277.0777 C14H11F2N2O2+ 1 277.0783 -2.02
278.0656 C14H9F3N2O+ 1 278.0661 -2.05
279.0739 C14H10F3N2O+ 1 279.074 -0.34
281.0531 C13H8F3N2O2+ 1 281.0532 -0.39
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
50.015 1191375.4 4
51.0228 1379379.4 4
52.0181 286755.2 1
53.0022 454674.5 1
57.0134 378028.2 1
63.0228 412461.3 1
65.0385 891984.8 3
66.0337 298180 1
67.0416 455787.1 1
75.0228 3847311.8 13
77.0021 3386401.2 12
78.0338 12592265 45
79.0416 2253796.5 8
80.0493 736512.3 2
83.0291 10352209 37
89.0385 5316619.5 19
90.0464 1136670.9 4
92.0494 387208.2 1
93.0447 3018822.5 10
95.0292 1338150.9 4
95.0365 960566.9 3
96.0443 19021010 67
98.015 402853.8 1
99.0229 7827575 27
106.0651 6484526.5 23
107.029 383188.5 1
109.0448 279441888 999
110.0482 287049.6 1
110.0601 422050 1
112.0393 424609.1 1
115.0542 890610.3 3
117.0571 404539.6 1
119.0291 13496174 48
121.0396 4768032 17
123.0352 1207179.6 4
127.0353 979284.3 3
128.0619 945344.6 3
129.0569 287982.1 1
133.0259 1784539.2 6
133.0448 482647.2 1
134.0401 1374473.6 4
137.0396 2652075.5 9
139.0353 19913514 71
140.0494 27769600 99
141.0259 348562.1 1
142.0525 2990561.2 10
145.0258 2072183.1 7
147.0352 42907080 153
151.0356 287892.5 1
153.0571 1164592.2 4
154.0651 9494224 33
155.0603 1827148 6
155.0729 2945605.5 10
156.0682 478594.8 1
157.0448 5999481 21
158.0338 1780773.8 6
158.0401 4509325 16
159.0416 50062672 178
164.0494 11514606 41
165.0383 2324223 8
165.0447 2436536.5 8
165.0569 1390945.5 4
166.0463 453673.7 1
166.0528 712989.1 2
166.0651 2834401.5 10
167.0603 17079946 61
168.0443 328533 1
168.0683 1074695.1 3
171.0477 453335.3 1
172.0366 345423.4 1
174.0525 1588268.2 5
175.0604 2070017.1 7
176.0307 911174.1 3
177.0511 2292552.2 8
179.0602 2835837.5 10
180.0681 7821267 27
181.076 106291384 379
182.0332 1517852.1 5
182.0606 1687555.8 6
182.0838 18413262 65
183.0476 939075.1 3
183.0555 1579808.5 5
183.0681 1259606.8 4
184.0557 72338880 258
185.0447 3598741 12
185.0513 874554.1 3
185.0634 1257984.6 4
185.0707 4700328 16
186.0587 33738588 120
187.0351 357794.3 1
187.0429 1287005.4 4
188.0431 383693.4 1
188.0506 2455164.8 8
189.0384 11271088 40
190.0457 2648264.8 9
190.0536 392253.4 1
191.0603 16746696 59
192.0443 1199548.8 4
192.0681 10816496 38
193.033 380590 1
193.0763 1145958.9 4
195.0553 9028240 32
196.043 876273.5 3
197.0507 6124266 21
198.0589 1014498.8 3
199.0664 423533 1
200.0443 749957.6 2
202.0462 1843784.9 6
202.0663 777201.9 2
203.0539 3194578 11
204.0495 293380.3 1
204.0618 4533444 16
205.0461 961704 3
206.0334 339550.4 1
206.0419 355053.6 1
207.0416 728243.1 2
208.0367 2232743.2 7
208.0631 2018178.4 7
209.0444 13531232 48
209.071 57215156 204
210.0395 1981308.8 7
210.0589 35031816 125
210.0788 29692888 106
211.0666 39531124 141
212.032 963654.9 3
212.0503 4409847.5 15
212.0742 2593850.2 9
213.0384 1300375.9 4
213.0661 1939095.1 6
214.0448 4061751.25 14
214.0555 3323664.2 11
215.0415 6513767.5 23
216.0495 18461680 66
216.0614 2090121.9 7
217.0572 23045848 82
219.0554 4806597.5 17
219.0657 390974 1
220.0506 1066946.1 3
221.051 4209275 15
224.0678 923611.1 3
227.062 848128.9 3
228.0495 474031.2 1
229.0575 5097075.5 18
229.077 1128217.5 4
230.065 9920793 35
231.0728 13653723 48
232.0568 2926466.8 10
233.053 2073585.5 7
234.052 6537183 23
235.0478 20432744 73
235.0595 1380738.1 4
236.0556 222096368 793
237.0394 14947774 53
237.0639 1620815.8 5
238.0538 2345999.8 8
239.0614 24439756 87
241.0571 15672661 56
244.0439 2103964.5 7
245.0521 1733439.1 6
248.0387 298766 1
248.0557 1252575.1 4
249.0634 15736698 56
250.0712 3024044.5 10
251.0425 4985767 17
251.0788 2021082.8 7
252.0623 1380034.4 4
253.0581 2708393 9
257.052 6796334 24
258.0599 8994554 32
259.0677 20138632 71
260.0555 1347080.8 4
261.0631 1193372.4 4
262.0552 792592.1 2
263.0426 18285776 65
264.0505 240063104 858
265.0542 348957.5 1
268.045 2222653.2 7
277.0583 5722875 20
277.0777 804529.8 2
278.0656 2225862.5 7
279.0739 14922514 53
281.0531 4877528.5 17
//
