ACCESSION: MSBNK-Eawag-EQ368505
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-03di-0290000000-54c443792e065716310d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
68.0494 C4H6N+ 1 68.0495 -1.26
75.0228 C6H3+ 1 75.0229 -1.95
78.0337 C5H4N+ 1 78.0338 -1.1
79.0416 C5H5N+ 1 79.0417 -1.27
83.0291 C5H4F+ 1 83.0292 -1.02
89.0385 C7H5+ 1 89.0386 -0.86
96.0443 C5H6NO+ 1 96.0444 -0.52
106.0651 C7H8N+ 1 106.0651 -0.05
109.0448 C7H6F+ 1 109.0448 -0.32
110.0599 C6H8NO+ 1 110.06 -1.37
119.0291 C8H4F+ 1 119.0292 -0.38
121.0396 C6H5N2O+ 1 121.0396 -0.41
137.0397 C8H6FO+ 1 137.0397 -0.14
139.0353 C8H5F2+ 1 139.0354 -0.6
140.0492 C10H6N+ 1 140.0495 -1.83
142.0526 C9H6N2+ 1 142.0525 0.21
147.0352 C8H4FN2+ 1 147.0353 -0.63
154.0651 C11H8N+ 1 154.0651 -0.23
155.073 C11H9N+ 1 155.073 0.06
157.0445 C11H6F+ 1 157.0448 -2.2
159.0416 C8H6F3+ 1 159.0416 -0.2
164.0493 C12H6N+ 1 164.0495 -1.13
166.0652 C12H8N+ 1 166.0651 0.33
167.0604 C11H7N2+ 1 167.0604 0.15
167.0728 C12H9N+ 1 167.073 -0.6
175.0603 C8H8F3N+ 1 175.0603 -0.26
177.0509 C11H7F2+ 1 177.051 -0.53
179.0599 C12H7N2+ 1 179.0604 -2.87
180.0681 C12H8N2+ 1 180.0682 -0.39
181.076 C12H9N2+ 1 181.076 -0.41
182.0838 C12H10N2+ 1 182.0838 -0.05
183.0677 C12H9NO+ 1 183.0679 -0.9
184.0557 C12H7FN+ 1 184.0557 -0.08
185.0447 C9H6F3N+ 1 185.0447 0.24
185.0635 C12H8FN+ 1 185.0635 -0.37
185.071 C11H9N2O+ 1 185.0709 0.27
186.0587 C11H7FN2+ 1 186.0588 -0.2
188.0506 C11H7FNO+ 1 188.0506 0.06
189.0384 C11H5F2N+ 1 189.0385 -0.09
190.0461 C11H6F2N+ 1 190.0463 -1.12
191.0602 C13H7N2+ 1 191.0604 -0.76
192.0681 C13H8N2+ 1 192.0682 -0.31
193.0762 C13H9N2+ 1 193.076 0.91
195.0554 C12H7N2O+ 1 195.0553 0.52
197.0507 C12H6FN2+ 1 197.051 -1.23
202.047 C12H6F2N+ 2 202.0463 3.6
202.0668 C12H9FNO+ 2 202.0663 2.48
203.0541 C12H7F2N+ 1 203.0541 -0.23
204.0619 C12H8F2N+ 1 204.0619 -0.35
207.0417 C12H6F3+ 1 207.0416 0.57
208.063 C13H8N2O+ 1 208.0631 -0.6
209.0445 C11H6F3N+ 1 209.0447 -0.74
209.071 C13H9N2O+ 1 209.0709 0.1
210.0588 C13H7FN2+ 1 210.0588 0.25
210.0788 C13H10N2O+ 1 210.0788 -0.02
211.0666 C13H8FN2+ 1 211.0666 0.03
212.0319 C10H5F3NO+ 1 212.0318 0.54
212.0505 C13H7FNO+ 1 212.0506 -0.42
212.0744 C13H9FN2+ 1 212.0744 -0.23
213.0658 C12H9N2O2+ 1 213.0659 -0.07
213.0822 C13H10FN2+ 1 213.0823 -0.3
214.0451 C8H5F3N4+ 1 214.0461 -4.82
214.054 C9H8F2N2O2+ 2 214.0548 -3.95
215.0412 C12H5F2N2+ 1 215.0415 -1.31
216.0492 C12H6F2N2+ 1 216.0494 -0.63
216.0617 C13H8F2N+ 1 216.0619 -0.94
217.0571 C12H7F2N2+ 1 217.0572 -0.37
219.0554 C14H7N2O+ 2 219.0553 0.64
219.0663 C13H7N4+ 1 219.0665 -0.83
220.051 C13H6N3O+ 2 220.0505 2.14
221.0508 C14H6FN2+ 1 221.051 -0.51
224.0678 C12H9F3N+ 1 224.0682 -1.39
227.0812 C13H11N2O2+ 1 227.0815 -1.43
229.0576 C13H7F2N2+ 2 229.0572 1.65
229.0768 C13H10FN2O+ 1 229.0772 -1.6
230.065 C13H8F2N2+ 1 230.065 -0.2
231.0728 C13H9F2N2+ 2 231.0728 -0.05
232.0568 C13H8F2NO+ 1 232.0568 -0.24
234.0524 C13H7F3N+ 1 234.0525 -0.6
235.0478 C12H6F3N2+ 1 235.0478 0.17
235.0602 C13H8F3N+ 1 235.0603 -0.75
236.0556 C12H7F3N2+ 1 236.0556 -0.06
237.0392 C12H6F3NO+ 1 237.0396 -1.77
237.0651 C14H9N2O2+ 1 237.0659 -3.35
238.054 C14H7FN2O+ 2 238.0537 1.12
239.0614 C14H8FN2O+ 1 239.0615 -0.32
241.0571 C14H7F2N2+ 1 241.0572 -0.54
244.044 C13H6F2N2O+ 1 244.0443 -0.95
245.0516 C13H7F2N2O+ 1 245.0521 -1.9
248.0556 C13H7F3N2+ 1 248.0556 -0.1
249.0633 C13H8F3N2+ 1 249.0634 -0.36
250.0711 C13H9F3N2+ 1 250.0712 -0.7
251.0428 C12H6F3N2O+ 1 251.0427 0.5
251.0789 C13H10F3N2+ 1 251.0791 -0.44
252.063 C13H9F3NO+ 1 252.0631 -0.46
257.0522 C14H7F2N2O+ 2 257.0521 0.37
257.0718 C14H10FN2O2+ 1 257.0721 -1.06
258.0599 C14H8F2N2O+ 2 258.0599 0.07
259.0678 C11H10F3N2O2+ 2 259.0689 -4.36
260.0562 C14H7F3N2+ 1 260.0556 2.33
261.0633 C14H8F3N2+ 1 261.0634 -0.27
262.055 C13H8F2N2O2+ 1 262.0548 0.67
263.0426 C13H6F3N2O+ 1 263.0427 -0.32
264.0504 C13H7F3N2O+ 1 264.0505 -0.49
265.0538 C8H8F3N4O3+ 3 265.0543 -1.89
268.0452 C12H7F3N2O2+ 1 268.0454 -0.8
277.0582 C14H8F3N2O+ 1 277.0583 -0.48
277.0781 C14H11F2N2O2+ 1 277.0783 -0.8
278.0659 C14H9F3N2O+ 1 278.0661 -0.97
279.0738 C14H10F3N2O+ 1 279.074 -0.44
281.0531 C13H8F3N2O2+ 1 281.0532 -0.49
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
50.0151 1021350.6 1
68.0494 731536.2 1
75.0228 1080813.2 1
78.0337 8215088 14
79.0416 999827.8 1
83.0291 1474518.2 2
89.0385 1116485.5 1
96.0443 14694273 25
106.0651 2708189.8 4
109.0448 144348720 249
110.0599 899417.3 1
119.0291 3647290.2 6
121.0396 4298308.5 7
137.0397 829271.9 1
139.0353 18447890 31
140.0492 3121477.5 5
142.0526 846061.6 1
147.0352 18052754 31
154.0651 2575960.8 4
155.073 2347157 4
157.0445 1421950.6 2
159.0416 85647304 148
164.0493 3213729 5
166.0652 1278125.1 2
167.0604 3490713.2 6
167.0728 4054783 7
175.0603 3334572.2 5
177.0509 1697712.6 2
179.0599 760580.8 1
180.0681 5095767 8
181.076 48351368 83
182.0838 28944770 50
183.0677 1224851.1 2
184.0557 61502040 106
185.0447 1083075.1 1
185.0635 837355.6 1
185.071 2018302.2 3
186.0587 4936341 8
188.0506 2789283.8 4
189.0384 1985741.6 3
190.0461 1095625.1 1
191.0602 16146200 27
192.0681 11309257 19
193.0762 1870302.9 3
195.0554 6033653 10
197.0507 1096671.9 1
202.047 1083579.8 1
202.0668 779632.1 1
203.0541 1450497.4 2
204.0619 4638735 8
207.0417 794317.3 1
208.063 1739806.8 3
209.0445 3239578 5
209.071 44508440 76
210.0588 22565306 39
210.0788 93867496 162
211.0666 65283272 112
212.0319 1212058.8 2
212.0505 6057472.5 10
212.0744 3056668 5
213.0658 1856545.2 3
213.0822 1041891.2 1
214.0451 2631923.2 4
214.054 1233556.8 2
215.0412 1331925.8 2
216.0492 8589681 14
216.0617 2343227.5 4
217.0571 4097262.8 7
219.0554 10841030 18
219.0663 1073494.4 1
220.051 895614.6 1
221.0508 3472906.5 6
224.0678 1660620.6 2
227.0812 742882.8 1
229.0576 2550019.2 4
229.0768 2394532 4
230.065 5681981.5 9
231.0728 31030096 53
232.0568 5624736 9
234.0524 15240055 26
235.0478 3823375.8 6
235.0602 1854072.8 3
236.0556 133421440 230
237.0392 7258844.5 12
237.0651 2485682.2 4
238.054 2000500.5 3
239.0614 69106704 119
241.0571 24764308 42
244.044 2943254.8 5
245.0516 881598.7 1
248.0556 768696.8 1
249.0633 9849298 17
250.0711 5133480.5 8
251.0428 4029185.5 6
251.0789 8295370.5 14
252.063 5437598.5 9
257.0522 6267153.5 10
257.0718 952252.9 1
258.0599 11161333 19
259.0678 107622712 186
260.0562 1422904.6 2
261.0633 5584825 9
262.055 2125005.8 3
263.0426 9541603 16
264.0504 578003136 999
265.0538 1115816 1
268.0452 991853.1 1
277.0582 17003646 29
277.0781 3838593.8 6
278.0659 7078094.5 12
279.0738 169998416 293
281.0531 3101437.5 5
//