ACCESSION: MSBNK-Eawag-EQ368509
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0837
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
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$SPLASH: splash10-06rt-9600000000-2ffd8bd220d0979b5244
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 -0.13
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.19
56.0495 C3H6N+ 1 56.0495 0.08
57.0135 C3H2F+ 1 57.0135 0.09
59.0292 C3H4F+ 1 59.0292 0.09
61.0072 C5H+ 1 61.0073 -0.43
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 0.23
64.0307 C5H4+ 1 64.0308 -0.81
65.0022 C4HO+ 1 65.0022 -0.17
65.026 C4H3N+ 1 65.026 0.3
65.0386 C5H5+ 1 65.0386 -0.41
66.0338 C4H4N+ 1 66.0338 -0.24
66.0463 C5H6+ 1 66.0464 -1.08
67.0417 C4H5N+ 1 67.0417 0.29
67.9893 C3O2+ 1 67.9893 0.58
68.9947 CF3+ 1 68.9947 -0.02
69.0135 C4H2F+ 1 69.0135 -0.36
74.0151 C6H2+ 1 74.0151 -0.56
75.004 C3HF2+ 1 75.0041 -0.57
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.68
77.0021 C5HO+ 1 77.0022 -0.92
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 0.24
79.0178 C5H3O+ 1 79.0178 0.11
79.0417 C5H5N+ 1 79.0417 0.12
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 -0.07
81.0135 C5H2F+ 1 81.0135 -0.06
81.0335 C5H5O+ 1 81.0335 0.6
82.0213 C5H3F+ 1 82.0213 -0.61
83.0291 C5H4F+ 1 83.0292 -0.54
84.037 C5H5F+ 1 84.037 0.6
86.0151 C7H2+ 1 86.0151 -0.48
87.0229 C7H3+ 1 87.0229 0.04
88.0119 C4H2F2+ 1 88.0119 0.48
88.0182 C6H2N+ 1 88.0182 -0.06
88.0307 C7H4+ 1 88.0308 -0.13
89.0386 C7H5+ 1 89.0386 -0.19
90.0338 C6H4N+ 1 90.0338 -0.17
90.0464 C7H6+ 1 90.0464 0.54
91.0417 C6H5N+ 1 91.0417 0.65
91.0542 C7H7+ 1 91.0542 -0.07
92.0057 C6HF+ 1 92.0057 0.11
92.0256 C6H4O+ 1 92.0257 -0.61
92.037 C5H4N2+ 1 92.0369 0.66
92.0493 C6H6N+ 1 92.0495 -1.47
93.0135 C6H2F+ 1 93.0135 0.27
93.0447 C5H5N2+ 1 93.0447 0.06
94.0214 C6H3F+ 1 94.0213 0.43
95.0291 C6H4F+ 1 95.0292 -0.79
95.0491 C6H7O+ 1 95.0491 -0.01
96.0443 C5H6NO+ 1 96.0444 -0.52
98.0151 C8H2+ 1 98.0151 0.09
99.0229 C8H3+ 1 99.0229 -0.07
100.0181 C7H2N+ 1 100.0182 -0.95
100.0308 C8H4+ 1 100.0308 0.58
101.0197 C5H3F2+ 1 101.0197 -0.13
101.0386 C8H5+ 1 101.0386 0.43
102.0339 C7H4N+ 1 102.0338 0.44
102.0464 C8H6+ 1 102.0464 -0.11
103.0291 C6H3N2+ 1 103.0291 0.05
103.0416 C7H5N+ 1 103.0417 -0.68
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.25
105.0135 C7H2F+ 1 105.0135 0.34
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0213 C7H3F+ 1 106.0213 -0.09
106.0651 C7H8N+ 1 106.0651 -0.34
107.0292 C7H4F+ 1 107.0292 -0.04
108.0369 C7H5F+ 1 108.037 -0.37
109.0448 C7H6F+ 1 109.0448 0.14
111.0229 C9H3+ 1 111.0229 -0.06
112.012 C6H2F2+ 1 112.0119 1
112.0182 C8H2N+ 1 112.0182 0.49
112.0308 C9H4+ 1 112.0308 0.34
113.0386 C9H5+ 1 113.0386 -0.24
114.028 C6H4F2+ 1 114.0276 3.44
114.0338 C8H4N+ 1 114.0338 0.13
114.0464 C9H6+ 1 114.0464 -0.1
115.0416 C8H5N+ 1 115.0417 -0.44
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.47
117.0134 C8H2F+ 1 117.0135 -0.55
117.0572 C8H7N+ 1 117.0573 -0.77
118.0213 C8H3F+ 1 118.0213 -0.17
118.0525 C7H6N2+ 1 118.0525 -0.25
119.0101 C5H2F3+ 1 119.0103 -1.35
119.0292 C8H4F+ 1 119.0292 0.46
119.0492 C8H7O+ 1 119.0491 0.33
120.0206 C7H4O2+ 1 120.0206 -0.17
120.0369 C8H5F+ 1 120.037 -0.33
120.0444 C7H6NO+ 1 120.0444 -0.17
122.015 C10H2+ 1 122.0151 -0.59
123.0103 C9HN+ 1 123.0104 -0.74
123.0229 C10H3+ 1 123.0229 0.11
123.0352 C6H4FN2+ 1 123.0353 -0.51
124.0182 C9H2N+ 1 124.0182 0.28
124.0556 C7H7FN+ 1 124.0557 -0.92
125.0198 C7H3F2+ 1 125.0197 0.38
125.0386 C10H5+ 1 125.0386 0.19
126.0464 C10H6+ 1 126.0464 0.15
127.0354 C7H5F2+ 1 127.0354 0.37
127.0416 C9H5N+ 1 127.0417 -0.16
127.0542 C10H7+ 1 127.0542 0.03
128.0495 C9H6N+ 1 128.0495 0.11
128.062 C10H8+ 1 128.0621 -0.48
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0401 C7H4N3+ 1 130.04 0.74
131.0292 C9H4F+ 1 131.0292 0.27
132.0243 C8H3FN+ 1 132.0244 -0.63
132.037 C9H5F+ 1 132.037 0.08
132.0444 C8H6NO+ 1 132.0444 0.38
133.0264 C6H4F3+ 1 133.026 3.22
133.0323 C8H4FN+ 1 133.0322 0.46
133.0448 C9H6F+ 1 133.0448 -0.11
134.0401 C8H5FN+ 1 134.0401 0.05
135.0229 C11H3+ 1 135.0229 0.03
135.0478 C8H6FN+ 1 135.0479 -0.29
136.0188 C10H2N+ 2 136.0182 4.22
136.0315 C8H5FO+ 1 136.0319 -2.75
136.0431 C7H5FN2+ 1 136.0431 0.16
137.0387 C11H5+ 1 137.0386 0.61
138.0276 C8H4F2+ 1 138.0276 0.23
138.0338 C10H4N+ 1 138.0338 0.03
139.023 C7H3F2N+ 1 139.0228 1.39
139.0417 C10H5N+ 1 139.0417 0.21
139.054 C11H7+ 1 139.0542 -1.27
140.0495 C10H6N+ 1 140.0495 -0.11
141.0135 C10H2F+ 1 141.0135 0.18
141.0259 C6H3F2N2+ 1 141.0259 -0.08
141.0447 C9H5N2+ 1 141.0447 -0.03
141.0571 C10H7N+ 1 141.0573 -1.28
142.0213 C10H3F+ 1 142.0213 0.07
142.0526 C9H6N2+ 1 142.0525 0.07
143.0105 C7H2F3+ 1 143.0103 1.11
143.0292 C10H4F+ 1 143.0292 0.53
143.0363 C9H5NO+ 1 143.0366 -1.64
144.0246 C9H3FN+ 1 144.0244 1.36
144.0369 C10H5F+ 1 144.037 -0.28
144.0446 C9H6NO+ 1 144.0444 1.46
145.026 C7H4F3+ 1 145.026 0.54
145.0323 C9H4FN+ 1 145.0322 0.35
145.0648 C10H9O+ 1 145.0648 -0.22
146.0151 C12H2+ 1 146.0151 -0.15
146.0402 C9H5FN+ 1 146.0401 0.86
146.06 C9H8NO+ 1 146.06 -0.28
147.0231 C12H3+ 1 147.0229 1.04
147.0353 C8H4FN2+ 1 147.0353 -0.29
148.0181 C11H2N+ 1 148.0182 -0.65
148.0305 C12H4+ 1 148.0308 -1.9
149.0197 C9H3F2+ 1 149.0197 -0.36
150.0151 C8H2F2N+ 1 150.015 0.92
150.034 C11H4N+ 1 150.0338 1.36
150.0475 C9H7FO+ 1 150.0475 -0.3
151.0354 C9H5F2+ 1 151.0354 -0.15
151.0417 C11H5N+ 1 151.0417 0.46
152.0494 C11H6N+ 1 152.0495 -0.5
153.0446 C10H5N2+ 1 153.0447 -0.94
153.0573 C11H7N+ 1 153.0573 0.06
154.0652 C11H8N+ 1 154.0651 0.29
155.0291 C11H4F+ 1 155.0292 -0.55
155.0604 C10H7N2+ 1 155.0604 0.03
156.0181 C8H3F3+ 1 156.0181 -0.1
156.0244 C10H3FN+ 1 156.0244 -0.09
156.037 C11H5F+ 1 156.037 0.26
156.0434 C8H4N4+ 1 156.043 2.07
157.0262 C8H4F3+ 1 157.026 1.58
157.0448 C11H6F+ 1 157.0448 0.1
157.0522 C10H7NO+ 1 157.0522 -0.35
158.0401 C10H5FN+ 1 158.0401 0.29
159.0479 C10H6FN+ 1 159.0479 0.01
159.0552 C9H7N2O+ 1 159.0553 -0.81
160.043 C9H5FN2+ 1 160.0431 -0.86
161.0197 C10H3F2+ 1 161.0197 0.04
161.0396 C10H6FO+ 1 161.0397 -0.43
162.0275 C10H4F2+ 1 162.0276 -0.6
162.034 C12H4N+ 1 162.0338 0.95
163.0227 C9H3F2N+ 1 163.0228 -0.59
163.0356 C10H5F2+ 1 163.0354 1.33
163.0417 C12H5N+ 1 163.0417 0.24
164.0307 C9H4F2N+ 1 164.0306 0.54
164.0494 C12H6N+ 1 164.0495 -0.4
165.0383 C9H5F2N+ 1 165.0385 -0.71
165.0445 C11H5N2+ 1 165.0447 -1.36
165.0568 C12H7N+ 1 165.0573 -3.03
166.0462 C9H6F2N+ 1 166.0463 -0.19
166.0526 C11H6N2+ 1 166.0525 0.06
167.0295 C12H4F+ 2 167.0292 2.31
167.0415 C8H5F2N2+ 1 167.0415 -0.13
167.0603 C11H7N2+ 1 167.0604 -0.69
168.0244 C11H3FN+ 1 168.0244 -0.26
168.0369 C12H5F+ 1 168.037 -0.53
168.0443 C11H6NO+ 1 168.0444 -0.36
169.0257 C9H4F3+ 1 169.026 -1.55
169.0325 C11H4FN+ 1 169.0322 1.37
170.0211 C8H3F3N+ 1 170.0212 -0.77
170.0401 C11H5FN+ 1 170.0401 0.45
170.0601 C11H8NO+ 1 170.06 0.29
171.0352 C10H4FN2+ 1 171.0353 -0.48
171.0482 C11H6FN+ 2 171.0479 1.82
172.0306 C14H4+ 1 172.0308 -0.71
175.0354 C11H5F2+ 1 175.0354 -0.07
176.0305 C10H4F2N+ 1 176.0306 -0.64
177.0445 C12H5N2+ 1 177.0447 -0.99
178.0402 C11H4N3+ 1 178.04 1.38
179.0604 C12H7N2+ 1 179.0604 0.09
180.0556 C11H6N3+ 1 180.0556 -0.08
180.0682 C12H8N2+ 1 180.0682 0.06
181.0257 C10H4F3+ 1 181.026 -1.44
181.0761 C12H9N2+ 1 181.076 0.58
182.0338 C10H5F3+ 1 182.0338 0.19
182.0402 C12H5FN+ 1 182.0401 0.64
183.0358 C11H4FN2+ 2 183.0353 2.5
183.048 C12H6FN+ 1 183.0479 0.5
183.0555 C11H7N2O+ 1 183.0553 1.21
184.0553 C12H7FN+ 1 184.0557 -2.3
186.0276 C12H4F2+ 1 186.0276 0.28
186.035 C11H5FNO+ 1 186.035 0.22
186.0592 C11H7FN2+ 2 186.0588 2.22
187.0228 C11H3F2N+ 1 187.0228 0.02
188.0307 C11H4F2N+ 1 188.0306 0.1
188.0506 C11H7FNO+ 1 188.0506 -0.05
189.0383 C11H5F2N+ 1 189.0385 -0.83
189.0452 C13H5N2+ 2 189.0447 2.51
190.0454 C11H6F2N+ 1 190.0463 -4.43
190.0528 C10H7FN2O+ 2 190.0537 -4.54
191.0412 C10H5F2N2+ 1 191.0415 -1.79
193.0325 C13H4FN+ 2 193.0322 1.25
195.0554 C12H7N2O+ 1 195.0553 0.31
197.0509 C12H6FN2+ 1 197.051 -0.12
200.0307 C12H4F2N+ 1 200.0306 0.44
202.0464 C12H6F2N+ 2 202.0463 0.78
206.0408 C11H6F2NO+ 2 206.0412 -1.97
207.029 C11H4F3N+ 1 207.029 -0.22
209.0512 C13H6FN2+ 2 209.051 1.23
210.0588 C13H7FN2+ 1 210.0588 -0.04
215.0413 C12H5F2N2+ 1 215.0415 -1.21
217.0569 C12H7F2N2+ 1 217.0572 -1.16
228.0492 C13H6F2N2+ 1 228.0494 -0.73
235.0476 C12H6F3N2+ 1 235.0478 -0.68
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
50.0151 10250281 89
51.0229 5651680.5 49
52.0182 2571754.2 22
52.0308 834160.1 7
53.0022 3035659.5 26
53.0386 4922672 43
53.9974 1172527.9 10
56.0495 169043.6 1
57.0135 66498088 582
59.0292 12776052 111
61.0072 4975863.5 43
62.0151 15528155 135
63.0229 72937928 638
64.0182 3064660.8 26
64.0307 2298480.2 20
65.0022 1521920.2 13
65.026 1560074.6 13
65.0386 5405036.5 47
66.0338 1398189.6 12
66.0463 357901.2 3
67.0417 1494237.6 13
67.9893 348039.3 3
68.9947 3915265.5 34
69.0135 2442910 21
74.0151 20789000 182
75.004 7599876 66
75.0229 27957788 244
76.0181 4935796.5 43
76.0307 2685070.5 23
77.0021 3081147.2 26
77.0385 7860978.5 68
78.0338 10281412 90
78.0464 1957608.1 17
79.0178 687323.9 6
79.0417 1707844.9 14
79.0542 1595127.1 13
80.0495 733613.5 6
81.0135 11016672 96
81.0335 986063.4 8
82.0213 830722.4 7
83.0291 114082064 999
84.037 952074.5 8
85.0071 1536573.375 13
86.0151 8293318.5 72
87.0229 19338160 169
88.0119 2701312.8 23
88.0182 7011476 61
88.0307 7099497 62
89.0386 34317260 300
90.0338 2766977 24
90.0464 2008729 17
91.0417 824817.4 7
91.0542 703159.3 6
92.0057 3026324 26
92.0256 230959.9 2
92.037 2072475.9 18
92.0493 332613.9 2
93.0135 17708668 155
93.0447 1133074.1 9
94.0214 2482066 21
95.0291 1458337.2 12
95.0491 11935284 104
96.0443 6559945.5 57
98.0151 86438104 756
99.0041 3112472.5 27
99.0229 49876332 436
100.0181 4716745 41
100.0308 1312473.6 11
101.0197 1190405.4 10
101.0386 2066411.6 18
102.0339 2057036.5 18
102.0464 2889617.5 25
103.0291 765588 6
103.0416 366547.4 3
103.0542 1561742.5 13
104.0494 1937414.4 16
105.0135 2889572.8 25
105.0447 9844004 86
106.0213 5252779.5 45
106.0651 1731612.9 15
107.0292 18779126 164
108.0369 3917211.2 34
109.0448 24818942 217
110.015 1618513.5 14
111.0229 4872310 42
112.012 2098924.8 18
112.0182 2997629.8 26
112.0308 1717050.6 15
113.0386 41022852 359
114.028 1680222.2 14
114.0338 13377483 117
114.0464 1033945.2 9
115.0416 3032904.8 26
115.0542 2405790 21
116.0495 794043.1 6
117.0134 1715148.9 15
117.0572 396985.1 3
118.0213 1617862.8 14
118.0525 398323.7 3
119.0101 367085 3
119.0292 1089686.8 9
119.0492 1777387.4 15
120.0206 285796.8 2
120.0369 953773.9 8
120.0444 880956.7 7
122.015 2569731.2 22
123.0103 1790703.1 15
123.0229 5168165 45
123.0352 2823975 24
124.0182 5846869.5 51
124.0556 350780.8 3
125.0198 4780620.5 41
125.0386 5612668 49
126.0464 15876795 139
127.0354 2484123.2 21
127.0416 2885699.8 25
127.0542 8911532 78
128.0495 6326307 55
128.062 1018595.4 8
129.0447 8120045 71
130.0401 1723521.2 15
131.0292 17952202 157
132.0189 2087734.375 18
132.0243 3284555 28
132.037 5059314.5 44
132.0444 986618.6 8
133.0264 280864.1 2
133.0323 747109.7 6
133.0448 3857912.5 33
134.0401 892405.7 7
135.0229 247654.8 2
135.0478 1437015.8 12
136.0188 196162.8 1
136.0315 1488254.4 13
136.0431 200290.4 1
137.0387 5110621.5 44
138.0276 4091764.2 35
138.0338 8278820 72
139.023 405221 3
139.0417 4403742.5 38
139.054 2765686 24
140.0495 29835264 261
141.0135 1945537.1 17
141.0259 1738638 15
141.0447 819534.9 7
141.0571 360469.1 3
142.0213 1389281.8 12
142.0526 853552.6 7
143.0105 2208379.8 19
143.0292 3289924.2 28
143.0363 391171.8 3
143.0489 1380962.25 12
144.0246 432999.3 3
144.0369 1391391.8 12
144.0446 310648.7 2
145.026 2486355 21
145.0323 379414.4 3
145.0648 4171667.5 36
146.0151 1702770.4 14
146.0402 700592.6 6
146.06 1405843.6 12
147.0103 2400038.25 21
147.0231 1006086.8 8
147.0353 1114944.8 9
148.0181 4000265.5 35
148.0305 1192542.5 10
149.0197 1358340.1 11
150.0151 676818.8 5
150.034 1190628.6 10
150.0475 334886.8 2
151.0354 2827837.8 24
151.0417 1383703.6 12
152.0494 4453283 38
153.0446 1663018.8 14
153.0573 8400634 73
154.0652 5013100.5 43
155.0291 4545667.5 39
155.0604 12531930 109
156.0181 923725.7 8
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//
