ACCESSION: MSBNK-Eawag-EQ368553
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 295.0694
MS$FOCUSED_ION: PRECURSOR_M/Z 295.07
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$SPLASH: splash10-0udi-0090000000-080bf40f3dcf0daaa83d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9888 CFO2- 1 62.9888 0.46
68.9957 CF3- 1 68.9958 -0.41
164.0504 C12H6N- 1 164.0506 -1.05
182.0486 C11H6N2O- 1 182.0486 0.16
184.0567 C12H7FN- 1 184.0568 -0.39
190.0534 C13H6N2- 1 190.0536 -1.04
191.0615 C13H7N2- 1 191.0615 0.04
200.0392 C11H5FN2O- 1 200.0391 0.1
204.0629 C12H8F2N- 1 204.063 -0.68
208.0277 C12H4N2O2- 1 208.0278 -0.65
209.0521 C13H6FN2- 1 209.052 0.1
210.0598 C13H7FN2- 1 210.0599 -0.26
211.0677 C13H8FN2- 1 211.0677 0.09
216.0503 C12H6F2N2- 1 216.0505 -0.85
222.0435 C13H6N2O2- 1 222.0435 -0.07
224.0693 C12H9F3N- 1 224.0693 0.06
225.0466 C13H6FN2O- 1 225.047 -1.53
228.034 C12H5FN2O2- 1 228.0341 -0.15
229.0582 C13H7F2N2- 1 229.0583 -0.34
230.066 C13H8F2N2- 1 230.0661 -0.32
231.0739 C13H9F2N2- 2 231.0739 -0.04
234.0536 C13H7F3N- 1 234.0536 -0.16
235.0488 C12H6F3N2- 1 235.0489 -0.2
242.0493 C13H7FN2O2- 1 242.0497 -1.84
249.0644 C13H8F3N2- 1 249.0645 -0.43
251.0801 C13H10F3N2- 1 251.0802 -0.34
255.0572 C14H8FN2O2- 1 255.0575 -1.41
278.0428 C14H7F3NO2- 1 278.0434 -2.25
295.0696 C14H10F3N2O2- 1 295.07 -1.41
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
62.9888 206154 1
68.9957 1235201.8 6
164.0504 292435.8 1
182.0486 340960.8 1
184.0567 858561.9 4
190.0534 511799 2
191.0615 20810658 117
200.0392 491049.8 2
204.0629 558764.2 3
208.0277 204572.7 1
209.0521 32653860 183
210.0598 943187.8 5
211.0677 42651012 240
216.0503 2021382.4 11
222.0435 326742.6 1
224.0693 25040652 140
225.0466 510108.2 2
228.034 680793.9 3
229.0582 499433.9 2
230.066 6728506.5 37
231.0739 54476264 306
234.0536 11154051 62
235.0488 2396608.8 13
242.0493 377912.4 2
249.0644 6530281 36
251.0801 177432640 999
255.0572 255545.2 1
278.0428 195210.8 1
295.0696 922149.1 5
//
