ACCESSION: MSBNK-Eawag-EQ368558
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-01p9-4900000000-964033ab162c6602211d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
63.0114 C4HN- 1 63.0114 -0.12
63.0239 C5H3- 1 63.024 -1.49
64.0193 C4H2N- 1 64.0193 0.27
65.0144 C3HN2- 1 65.0145 -1.72
66.0349 C4H4N- 1 66.0349 -0.5
68.9958 CF3- 1 68.9958 0.32
73.0085 C6H- 1 73.0084 1.18
74.0037 C5N- 1 74.0036 1.45
86.0162 C7H2- 1 86.0162 -0.1
87.0114 C6HN- 1 87.0114 -0.32
87.024 C7H3- 1 87.024 -0.27
88.0192 C6H2N- 1 88.0193 -0.71
89.0146 C5HN2- 1 89.0145 0.88
90.0349 C6H4N- 1 90.0349 -0.59
91.0301 C5H3N2- 1 91.0302 -0.57
93.0458 C5H5N2- 1 93.0458 -0.45
97.0083 C8H- 1 97.0084 -1.27
98.0035 C7N- 1 98.0036 -1.56
112.0194 C8H2N- 1 112.0193 1.14
113.0272 C8H3N- 1 113.0271 0.91
114.0349 C8H4N- 1 114.0349 -0.11
115.03 C7H3N2- 1 115.0302 -1.23
132.0253 C8H3FN- 1 132.0255 -1.29
134.0409 C8H5FN- 1 134.0412 -1.65
136.0192 C10H2N- 1 136.0193 -0.24
137.0271 C10H3N- 1 137.0271 0.02
138.0349 C10H4N- 1 138.0349 -0.45
139.0301 C9H3N2- 1 139.0302 -0.66
140.0507 C10H6N- 1 140.0506 1.27
141.0456 C9H5N2- 1 141.0458 -1.43
161.0273 C12H3N- 1 161.0271 1.13
162.0351 C12H4N- 1 162.0349 1.03
163.0303 C11H3N2- 1 163.0302 0.79
164.0378 C11H4N2- 1 164.038 -0.96
164.0505 C12H6N- 1 164.0506 -0.2
165.0458 C11H5N2- 1 165.0458 -0.07
174.0345 C13H4N- 1 174.0349 -2.2
175.0303 C12H3N2- 1 175.0302 1.02
183.0366 C11H4FN2- 2 183.0364 1.26
187.0301 C13H3N2- 1 187.0302 -0.22
188.0379 C13H4N2- 1 188.038 -0.67
189.0458 C13H5N2- 1 189.0458 -0.27
190.0528 C13H6N2- 1 190.0536 -4.56
191.0612 C13H7N2- 1 191.0615 -1.58
209.052 C13H6FN2- 1 209.052 -0.05
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
50.0035 1107756.6 363
63.0114 46460.7 15
63.0239 131812.2 43
64.0193 879898.4 288
65.0144 247787.1 81
66.0349 201761.5 66
68.9958 170269.1 55
73.0085 233369.5 76
74.0037 810457.8 265
86.0162 41571.7 13
87.0114 182189.4 59
87.024 210751.9 69
88.0192 484671.3 158
89.0146 74757.3 24
90.0349 149589.2 49
91.0301 209045.5 68
93.0458 350186.2 114
97.0083 298211.4 97
98.0035 308799.6 101
112.0194 325761.1 106
113.0272 73197.5 24
114.0349 1861153.8 610
115.03 167068.9 54
132.0253 221309.1 72
134.0409 43646.9 14
136.0192 135462.6 44
137.0271 33548 11
138.0349 1548489.2 507
139.0301 1001426.9 328
140.0507 39194.3 12
141.0456 280612.9 92
161.0273 47022.3 15
162.0351 999583.3 327
163.0303 862912.5 283
164.0378 65961 21
164.0505 149036.4 48
165.0458 1205878.8 395
174.0345 68643.8 22
175.0303 48235.1 15
183.0366 52042.4 17
187.0301 661732.1 217
188.0379 185074 60
189.0458 3045922.8 999
190.0528 41847.8 13
191.0612 58394 19
209.052 205470.7 67
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