MassBank Record: MSBNK-BAFG-CSL2311109686
ACCESSION: MSBNK-BAFG-CSL2311109686
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0532-5900000000-27c2bb5b7def0b09de63
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
51.0337 11.5 132
52.0279 1.7 19
57.0234 30.5 350
59.0385 5.7 65
65.0457 2.1 24
66.0425 1.4 16
69.0018 1.5 17
69.019 1.5 17
73.0148 1.8 20
74.0208 17.4 199
75.0071 1.9 21
75.029 20.6 236
76.023 4.1 47
76.035 1.8 20
77.0446 24.1 276
78.0395 12.4 142
79.0521 2.6 29
81.0182 8.4 96
83.0345 87 999
85.0104 2.3 26
86.0194 8.3 95
87.0274 15.5 177
88.0296 11.1 127
89.0428 24.5 281
90.0409 3.3 37
92.0096 2.6 29
92.0397 1.3 14
93.0173 16.4 188
93.046 1.2 13
94.025 2.3 26
95.032 4.4 50
97.0101 3.5 40
98.0182 80 918
99.0257 53.5 614
100.0212 7.1 81
101.0217 1.1 12
101.0417 10.2 117
102.0386 6.8 78
104.051 1.4 16
105.0152 3.5 40
106.0235 5.9 67
106.0674 1.7 19
107.0308 17.8 204
108.0311 1.1 12
108.038 2.7 31
109.0468 32.5 373
110.0175 1.8 20
111.0247 6.9 79
112.0162 6.5 74
112.0332 2.2 25
113.0158 1 11
113.0405 37.8 434
114.0351 18.3 210
115.0463 4 45
116.0537 1.5 17
117.0139 2.3 26
117.0573 1.2 13
118.0218 2.3 26
119.0295 4.3 49
120.0266 2.5 28
122.0158 4.1 47
123.0213 9.8 112
124.0195 6.5 74
125.0198 2.8 32
125.0409 10.3 118
126.0478 16.9 194
127.0557 33.4 383
128.0508 10.9 125
129.0499 3.1 35
131.0303 19.1 219
132.0366 13.3 152
133.041 6.2 71
134.0408 1.1 12
135.0196 1.2 13
135.0456 1 11
136.0357 1.5 17
137.0393 8.4 96
138.0337 17.2 197
139.0429 13.9 159
140.0504 37.3 428
141.0168 2.7 31
141.0527 2.8 32
142.0201 1.3 14
142.0558 1.3 14
143.0242 7.8 89
144.0282 3.1 35
145.0289 4 45
146.0169 1.6 18
146.0409 0.9 10
147.011 3.8 43
147.0326 1.8 20
148.0193 7.2 82
149.0209 1.9 21
150.0346 4.2 48
151.037 6.1 70
152.0499 12.1 138
153.0574 13.7 157
154.0662 8.8 101
155.0295 6.8 78
155.0606 4.2 48
156.0291 6.8 78
157.046 11.4 130
158.0414 25.3 290
159.0477 2.1 24
160.0437 1.2 13
161.0203 3.5 40
162.0309 11.3 129
163.0347 6.8 78
164.0501 10.9 125
165.047 6.3 72
166.0539 11.3 129
167.0389 1 11
167.0596 2.7 31
168.0263 6.4 73
169.0328 3.1 35
170.0245 2.2 25
170.04 2.2 25
171.0448 1.2 13
175.0349 3 34
176.0313 4.1 47
177.0407 1 11
178.0514 1.5 17
179.0616 24.5 281
180.0236 1 11
180.0675 4.5 51
181.0292 2.6 29
181.078 3.1 35
182.0397 14.9 171
183.0405 3.3 37
184.0497 2.1 24
185.0534 1.2 13
186.0293 2.8 32
186.0618 1.3 14
187.026 1.2 13
188.0314 3.1 35
189.042 4.7 53
190.05 2.5 28
191.0451 1.4 16
195.037 1.6 18
197.0522 2.9 33
200.0324 1.5 17
207.0366 2.2 25
208.0391 1.5 17
209.0524 2 22
210.0577 1.3 14
215.0421 2 22
217.0584 2.2 25
235.0468 0.9 10
//