ACCESSION: MSBNK-Eawag-EQ368556
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-052f-0940000000-9954d8a5607714ddf5b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
64.0193 C4H2N- 1 64.0193 1.05
65.0144 C3HN2- 1 65.0145 -1.72
66.035 C4H4N- 1 66.0349 1.02
68.9958 CF3- 1 68.9958 0.32
76.0193 C5H2N- 1 76.0193 0.49
87.0241 C7H3- 1 87.024 0.76
88.0191 C6H2N- 1 88.0193 -1.85
90.035 C6H4N- 1 90.0349 0.41
91.0302 C5H3N2- 1 91.0302 0.75
93.0457 C5H5N2- 1 93.0458 -1.09
107.0303 C7H4F- 1 107.0303 0.45
113.027 C8H3N- 1 113.0271 -0.6
114.0349 C8H4N- 1 114.0349 -0.02
115.0302 C7H3N2- 1 115.0302 -0.19
117.046 C7H5N2- 1 117.0458 1.27
132.0253 C8H3FN- 1 132.0255 -1.29
134.0411 C8H5FN- 1 134.0412 -0.31
138.035 C10H4N- 1 138.0349 0.63
139.0299 C9H3N2- 1 139.0302 -1.74
140.0506 C10H6N- 1 140.0506 -0.09
141.0459 C9H5N2- 1 141.0458 0.41
142.0535 C9H6N2- 1 142.0536 -1.24
154.0474 C8H6F2N- 1 154.0474 0.13
155.0381 C10H5NO- 2 155.0377 3.08
162.0348 C12H4N- 1 162.0349 -0.7
163.03 C11H3N2- 1 163.0302 -1.36
163.0429 C12H5N- 1 163.0427 0.69
164.0506 C12H6N- 1 164.0506 0.17
165.0457 C11H5N2- 1 165.0458 -0.56
166.0536 C11H6N2- 1 166.0536 -0.1
169.0407 C10H5N2O- 1 169.0407 -0.04
174.0349 C13H4N- 1 174.0349 -0.25
175.0304 C12H3N2- 1 175.0302 1.13
176.0381 C12H4N2- 1 176.038 0.36
178.0539 C12H6N2- 2 178.0536 1.53
180.033 C11H4N2O- 1 180.0329 0.44
182.0413 C12H5FN- 1 182.0412 0.93
182.0488 C11H6N2O- 1 182.0486 1.26
183.0362 C11H4FN2- 1 183.0364 -1.04
184.0567 C12H7FN- 1 184.0568 -0.28
185.0522 C11H6FN2- 1 185.052 1.08
189.0459 C13H5N2- 1 189.0458 0.31
190.0537 C13H6N2- 1 190.0536 0.02
191.0615 C13H7N2- 1 191.0615 0.25
193.0405 C12H5N2O- 1 193.0407 -1.02
194.0411 C13H5FN- 1 194.0412 -0.47
194.0487 C12H6N2O- 2 194.0486 0.92
195.0363 C12H4FN2- 1 195.0364 -0.41
196.0443 C12H5FN2- 1 196.0442 0.48
200.039 C11H5FN2O- 2 200.0391 -0.9
206.0487 C13H6N2O- 2 206.0486 0.82
208.0274 C12H4N2O2- 1 208.0278 -2
209.0521 C13H6FN2- 1 209.052 0.24
210.06 C13H7FN2- 1 210.0599 0.4
211.0677 C13H8FN2- 1 211.0677 0.05
214.0472 C13H6F2N- 1 214.0474 -0.6
215.0424 C12H5F2N2- 1 215.0426 -1.11
216.0505 C12H6F2N2- 1 216.0505 0.12
222.0728 C12H10F2NO- 1 222.0736 -3.35
224.0693 C12H9F3N- 1 224.0693 0.19
225.0474 C13H6FN2O- 2 225.047 1.89
228.034 C12H5FN2O2- 1 228.0341 -0.28
229.0582 C13H7F2N2- 1 229.0583 -0.52
230.0666 C13H8F2N2- 2 230.0661 2.16
231.074 C13H9F2N2- 2 231.0739 0.22
234.0535 C13H7F3N- 1 234.0536 -0.63
235.0485 C12H6F3N2- 1 235.0489 -1.64
249.0645 C13H8F3N2- 1 249.0645 -0.03
251.0801 C13H10F3N2- 1 251.0802 -0.23
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0036 255549.5 8
64.0193 187593 6
65.0144 57273.1 1
66.035 234388.2 7
68.9958 910403.1 30
76.0193 284818.2 9
87.0241 43209.7 1
88.0191 92504.6 3
90.035 56913.4 1
91.0302 449017.3 15
93.0457 412512.9 14
107.0303 91252.6 3
113.027 39020.4 1
114.0349 7151989 242
115.0302 190957.1 6
117.046 87763 2
132.0253 44384.6 1
134.0411 2131090.5 72
138.035 281540.2 9
139.0299 75641.3 2
140.0506 492797.4 16
141.0459 1613276.8 54
142.0535 156873.1 5
154.0474 81826.1 2
155.0381 159146.7 5
162.0348 63040.6 2
163.03 57505.2 1
163.0429 196108.8 6
164.0506 4883399 165
165.0457 4273401.5 145
166.0536 1868397.9 63
169.0407 224510 7
174.0349 978090.4 33
175.0304 193117.6 6
176.0381 180097.6 6
178.0539 56932.1 1
180.033 41460.3 1
182.0413 66661.4 2
182.0488 140500.2 4
183.0362 62110.7 2
184.0567 4048634.8 137
185.0522 61797.5 2
189.0459 10905251 370
190.0537 8230565.5 279
191.0615 22677850 770
193.0405 557327.4 18
194.0411 1522853.4 51
194.0487 129351.4 4
195.0363 551899.5 18
196.0443 370388.6 12
200.039 186358.4 6
206.0487 90555.1 3
208.0274 145853 4
209.0521 29409060 999
210.06 308364.8 10
211.0677 1940785.5 65
214.0472 88315.1 2
215.0424 56701.6 1
216.0505 434103.7 14
222.0728 78084.2 2
224.0693 672789.2 22
225.0474 92479.1 3
228.034 277867.7 9
229.0582 948877 32
230.0666 147565.8 5
231.074 449829.5 15
234.0535 353827.2 12
235.0485 333443 11
249.0645 433293.5 14
251.0801 73121.9 2
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