ACCESSION: MSBNK-Eawag-EQ368557
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-000i-1900000000-ccf143a90e816a424dc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
63.024 C5H3- 1 63.024 0.26
64.0193 C4H2N- 1 64.0193 0.27
65.0145 C3HN2- 1 65.0145 -0.18
66.0349 C4H4N- 1 66.0349 -0.04
68.9959 CF3- 1 68.9958 1.47
73.0084 C6H- 1 73.0084 1.05
74.0037 C5N- 1 74.0036 0.64
76.0193 C5H2N- 1 76.0193 0.23
87.0112 C6HN- 1 87.0114 -3.08
87.0239 C7H3- 1 87.024 -1.19
88.0193 C6H2N- 1 88.0193 0.08
89.0144 C5HN2- 1 89.0145 -0.8
90.0349 C6H4N- 1 90.0349 -0.14
91.0303 C5H3N2- 1 91.0302 1.3
93.0458 C5H5N2- 1 93.0458 -0.13
97.0083 C8H- 1 97.0084 -0.96
98.0036 C7N- 1 98.0036 -0.64
107.0301 C7H4F- 1 107.0303 -1.33
112.0192 C8H2N- 1 112.0193 -0.2
113.027 C8H3N- 1 113.0271 -0.78
114.0349 C8H4N- 1 114.0349 0.06
115.03 C7H3N2- 1 115.0302 -1.49
117.0458 C7H5N2- 1 117.0458 -0.01
132.0257 C8H3FN- 1 132.0255 1.13
134.0411 C8H5FN- 1 134.0412 -0.75
137.027 C10H3N- 1 137.0271 -0.57
138.0349 C10H4N- 1 138.0349 -0.45
139.0302 C9H3N2- 1 139.0302 -0.08
140.0505 C10H6N- 1 140.0506 -0.81
141.0458 C9H5N2- 1 141.0458 0.13
142.0531 C9H6N2- 1 142.0536 -4.13
162.035 C12H4N- 1 162.0349 0.42
163.0303 C11H3N2- 1 163.0302 0.66
163.0424 C12H5N- 1 163.0427 -1.89
164.0381 C11H4N2- 1 164.038 0.75
164.0506 C12H6N- 1 164.0506 0.04
165.0458 C11H5N2- 1 165.0458 -0.37
166.0535 C11H6N2- 1 166.0536 -1.06
169.0407 C10H5N2O- 1 169.0407 -0.45
174.0349 C13H4N- 1 174.0349 -0.19
175.0304 C12H3N2- 1 175.0302 1.13
176.0381 C12H4N2- 1 176.038 0.53
182.041 C12H5FN- 1 182.0412 -1.1
183.0363 C11H4FN2- 1 183.0364 -0.38
184.0568 C12H7FN- 1 184.0568 0.1
187.0299 C13H3N2- 1 187.0302 -1.24
188.0381 C13H4N2- 1 188.038 0.71
189.0458 C13H5N2- 1 189.0458 -0.01
190.0537 C13H6N2- 1 190.0536 0.23
191.0615 C13H7N2- 1 191.0615 0.1
193.0408 C12H5N2O- 1 193.0407 0.43
194.041 C13H5FN- 1 194.0412 -0.98
195.0365 C12H4FN2- 1 195.0364 0.36
209.0521 C13H6FN2- 1 209.052 0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0035 654026.4 45
63.024 161477.2 11
64.0193 520055.5 36
65.0145 145402.9 10
66.0349 285386.5 19
68.9959 313670.4 21
73.0084 80529.5 5
74.0037 424314.8 29
76.0193 130435.5 9
87.0112 44423.1 3
87.0239 267371.7 18
88.0193 239833.4 16
89.0144 38889.1 2
90.0349 234059.5 16
91.0303 454026.8 31
93.0458 512833.8 35
97.0083 297412.6 20
98.0036 84354.7 5
107.0301 67278.1 4
112.0192 154903.5 10
113.027 222929.2 15
114.0349 5204934 361
115.03 263689 18
117.0458 152348 10
132.0257 180550.9 12
134.0411 330275 22
137.027 36767.8 2
138.0349 1543874.2 107
139.0302 812553.8 56
140.0505 231516.1 16
141.0458 1115198.9 77
142.0531 35086.7 2
162.035 888462.5 61
163.0303 961752.7 66
163.0424 342158.4 23
164.0381 215151 14
164.0506 1556800.1 108
165.0458 4060316 282
166.0535 432355.3 30
169.0407 33365 2
174.0349 694640.1 48
175.0304 321820.7 22
176.0381 42750.6 2
182.041 137299 9
183.0363 146536.1 10
184.0568 263706.5 18
187.0299 268459.1 18
188.0381 324387 22
189.0458 14379438 999
190.0537 1270354.1 88
191.0615 1803669.8 125
193.0408 61959.3 4
194.041 69186.9 4
195.0365 73646.8 5
209.0521 3935372.8 273
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