ACCESSION: MSBNK-Eawag-EQ368504
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-01t9-0090000000-e441a6cc43bcb96a91e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0336 C5H4N+ 1 78.0338 -2.38
96.0443 C5H6NO+ 1 96.0444 -0.94
109.0448 C7H6F+ 1 109.0448 -0.32
121.0396 C6H5N2O+ 1 121.0396 -0.32
139.0352 C8H5F2+ 1 139.0354 -1.17
147.0353 C8H4FN2+ 1 147.0353 -0.29
159.0416 C8H6F3+ 1 159.0416 -0.2
167.0728 C12H9N+ 1 167.073 -0.72
175.0601 C8H8F3N+ 1 175.0603 -1.57
180.0682 C12H8N2+ 1 180.0682 0.11
181.0758 C12H9N2+ 1 181.076 -1.08
182.0838 C12H10N2+ 1 182.0838 -0.22
184.0557 C12H7FN+ 1 184.0557 -0.08
191.0602 C13H7N2+ 1 191.0604 -0.91
192.0682 C13H8N2+ 1 192.0682 -0.05
195.0553 C12H7N2O+ 1 195.0553 -0.1
204.0619 C12H8F2N+ 1 204.0619 0.04
208.0628 C13H8N2O+ 1 208.0631 -1.56
209.0709 C13H9N2O+ 1 209.0709 -0.14
210.0589 C13H7FN2+ 2 210.0588 0.53
210.0788 C13H10N2O+ 1 210.0788 0.03
211.0666 C13H8FN2+ 1 211.0666 -0.01
212.0507 C13H7FNO+ 1 212.0506 0.24
212.0743 C13H9FN2+ 1 212.0744 -0.79
213.0823 C13H10FN2+ 1 213.0823 0.27
215.0615 C12H8FN2O+ 1 215.0615 0.06
216.0498 C12H6F2N2+ 2 216.0494 1.87
216.0621 C13H8F2N+ 2 216.0619 0.78
219.0554 C14H7N2O+ 2 219.0553 0.28
221.051 C14H6FN2+ 1 221.051 -0.01
224.0683 C12H9F3N+ 1 224.0682 0.67
229.077 C13H10FN2O+ 1 229.0772 -0.82
230.0652 C13H8F2N2+ 2 230.065 1.06
231.0728 C13H9F2N2+ 2 231.0728 -0.05
232.0569 C13H8F2NO+ 2 232.0568 0.23
234.0525 C13H7F3N+ 1 234.0525 0.13
236.0557 C12H7F3N2+ 1 236.0556 0.49
236.0678 C13H9F3N+ 1 236.0682 -1.4
237.0656 C14H9N2O2+ 1 237.0659 -1.07
239.0615 C14H8FN2O+ 2 239.0615 -0.16
241.0571 C14H7F2N2+ 2 241.0572 -0.21
244.0445 C13H6F2N2O+ 2 244.0443 0.82
249.0631 C13H8F3N2+ 1 249.0634 -1.4
250.071 C13H9F3N2+ 1 250.0712 -1.02
251.079 C13H10F3N2+ 1 251.0791 -0.08
252.0632 C13H9F3NO+ 1 252.0631 0.34
257.0518 C14H7F2N2O+ 1 257.0521 -1.31
257.072 C14H10FN2O2+ 1 257.0721 -0.13
258.06 C14H8F2N2O+ 2 258.0599 0.42
259.0678 C11H10F3N2O2+ 2 259.0689 -4.24
261.0634 C14H8F3N2+ 1 261.0634 0.08
262.055 C13H8F2N2O2+ 1 262.0548 0.78
263.0418 C13H6F3N2O+ 1 263.0427 -3.32
264.0504 C13H7F3N2O+ 1 264.0505 -0.34
277.0583 C14H8F3N2O+ 1 277.0583 0.06
277.0782 C14H11F2N2O2+ 1 277.0783 -0.47
278.0664 C14H9F3N2O+ 1 278.0661 0.9
279.0738 C14H10F3N2O+ 1 279.074 -0.66
280.0768 C12H10F2N4O2+ 3 280.0766 0.52
297.0844 C14H12F3N2O2+ 1 297.0845 -0.5
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
78.0336 2575981.2 2
96.0443 5004259 5
109.0448 19694194 21
121.0396 1445142 1
139.0352 3600415.2 3
147.0353 2325589.5 2
159.0416 38391552 42
167.0728 1333044.6 1
175.0601 1661573.5 1
180.0682 1232937.9 1
181.0758 9072159 10
182.0838 12128058 13
184.0557 22087842 24
191.0602 5339019.5 5
192.0682 4597647 5
195.0553 1265092.1 1
204.0619 1725951.9 1
208.0628 1213616 1
209.0709 11158750 12
210.0589 6281123 6
210.0788 97579864 107
211.0666 39324640 43
212.0507 2505190.8 2
212.0743 1908130.8 2
213.0823 1571707 1
215.0615 1352535.5 1
216.0498 1581999.8 1
216.0621 1030378.4 1
219.0554 9261914 10
221.051 1291390.8 1
224.0683 1241108.9 1
229.077 1883790.4 2
230.0652 1424373.8 1
231.0728 20184142 22
232.0569 4202065.5 4
234.0525 8817415 9
236.0557 15749621 17
236.0678 2104941.8 2
237.0656 3293666 3
239.0615 90625224 100
241.0571 12438968 13
244.0445 1913604.9 2
249.0631 3151411.8 3
250.071 2793190 3
251.079 9803494 10
252.0632 4594992 5
257.0518 2012373 2
257.072 9694696 10
258.06 3802538.5 4
259.0678 197462336 218
261.0634 7067052 7
262.055 1833401.2 2
263.0418 1519199.8 1
264.0504 487005216 538
277.0583 15561874 17
277.0782 7969742.5 8
278.0664 5628366 6
279.0738 903732864 999
280.0768 1724148.4 1
297.0844 8005541 8
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