MassBank Record: MSBNK-BAFG-CSL2311109687
ACCESSION: MSBNK-BAFG-CSL2311109687
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Flunixin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H11F3N2O2
CH$EXACT_MASS: 296.0773
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: INCHIKEY
NOOCSNJCXJYGPE-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.023 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a7m-2910000000-77ff6187aa3c19b7f7bc
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
51.0342 5.9 57
57.0231 13.6 133
59.0376 5 49
65.0443 2.1 20
66.0404 1.4 13
69.0215 1 9
74.0206 5.7 55
75.0119 1.8 17
75.0285 9.2 90
76.0249 2.3 22
77.0443 11.9 116
78.0393 14.7 144
79.0495 2.7 26
81.0192 3.1 30
83.0341 86.6 850
86.0202 2.7 26
87.0267 5.9 57
88.0182 1.7 16
88.0313 3.4 33
89.0429 22.9 224
90.0491 4 39
92.0406 2.3 22
93.0174 10.6 104
93.0489 1.9 18
95.0318 5.2 51
97.0121 1.1 10
98.0179 37.6 369
99.0257 75.2 738
100.0202 1.9 18
101.0411 5.2 51
102.0417 2.2 21
103.0333 2 19
104.0517 1.4 13
106.0234 3.3 32
106.0673 4.7 46
107.0303 9.8 96
108.0392 3.7 36
109.0468 101.7 999
111.0246 2.2 21
112.0187 1.7 16
112.0319 1.3 12
113.0157 1.2 11
113.0399 30.8 302
114.0349 12.6 123
115.0515 5.5 54
116.0504 2.3 22
117.0578 1.9 18
118.0242 1.2 11
119.0311 17.6 172
120.0272 1.6 15
123.0239 4 39
124.0187 2.8 27
125.0204 5.1 50
125.0387 4.8 47
126.0481 10.9 107
127.0551 46.3 454
128.0511 14.2 139
129.049 3.2 31
131.0314 9.4 92
132.038 20 196
133.0442 8.8 86
134.042 2.9 28
135.049 3 29
136.0449 2.3 22
137.0209 1.3 12
137.0389 9.2 90
138.0326 17.3 169
139.0425 17.5 171
140.0505 96.2 944
141.0181 2 19
141.0481 4.7 46
142.0536 3.4 33
143.0127 2.1 20
143.0288 4.3 42
144.0223 4.6 45
145.0278 11.1 109
146.0418 1.7 16
147.0343 5.7 55
148.0187 4.5 44
149.0175 1.7 16
150.0346 5.1 50
151.035 5.5 54
152.0507 8.5 83
153.0573 17.1 167
154.066 30 294
155.0331 2 19
155.0603 8.9 87
156.0337 6 58
157.045 23.8 233
158.0408 40.9 401
159.0481 10.7 105
160.043 4 39
161.0218 3.1 30
162.0277 11.8 115
163.0379 13.6 133
164.0496 28 275
165.044 13.5 132
166.053 23.7 232
167.0343 2.8 27
167.0612 13.4 131
168.0261 8.6 84
168.0707 1.3 12
169.0327 5.8 56
170.0299 12 117
171.0448 2.5 24
172.0324 1 9
172.0562 1.1 10
174.0348 1.6 15
174.0498 2.2 21
175.0347 5.6 55
176.0318 5 49
177.0453 3 29
178.0515 1.7 16
179.0607 34.9 342
180.0688 21.3 209
181.0254 4.1 40
181.0767 39.8 390
182.038 28.3 277
183.0446 11.7 114
184.0548 10.7 105
185.0486 6.7 65
186.0251 2.5 24
186.0598 22.7 222
187.0346 2 19
188.0312 11.8 115
189.0385 19.7 193
190.0469 12.4 121
191.0475 3 29
191.0628 2.3 22
192.0696 1.7 16
193.0314 3.1 30
194.04 1.4 13
195.0401 5 49
196.0406 3.2 31
197.0512 9.4 92
199.0679 2.3 22
202.0471 5.7 55
203.0488 2.2 21
207.0333 2.9 28
208.0359 12.7 124
209.0505 16.3 160
210.0572 14 137
211.0643 1.2 11
213.0398 2.9 28
215.0407 16 157
216.0498 3 29
217.0583 23.3 228
222.0508 1.1 10
228.0502 3.5 34
229.0582 2.6 25
235.0469 16.7 164
236.0526 7 68
249.0637 2.2 21
263.0448 1 9
//