ACCESSION: MSBNK-Eawag-EQ369107
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 120; 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 3691
CH$NAME: Niflumic acid
CH$NAME: 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9F3N2O2
CH$EXACT_MASS: 282.06161
CH$SMILES: C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
CH$LINK: CAS
4394-00-7
CH$LINK: CHEBI
34888
CH$LINK: KEGG
C13698
CH$LINK: PUBCHEM
CID:4488
CH$LINK: INCHIKEY
JZFPYUNJRRFVQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4333
CH$LINK: COMPTOX
DTXSID1023368
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 283.0682
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689
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$SPLASH: splash10-00vm-2900000000-7889ec00129ecfe21759
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0041 CHF2+ 1 51.0041 0.34
51.0229 C4H3+ 1 51.0229 0.07
52.0181 C3H2N+ 1 52.0182 -1.45
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.18
54.0338 C3H4N+ 1 54.0338 0.08
55.0178 C3H3O+ 1 55.0178 -0.57
55.0416 C3H5N+ 1 55.0417 -0.01
56.0494 C3H6N+ 1 56.0495 -0.64
57.0135 C3H2F+ 1 57.0135 0.09
61.0072 C5H+ 1 61.0073 -1.09
62.015 C5H2+ 1 62.0151 -2.12
63.0228 C5H3+ 1 63.0229 -2.01
64.0181 C4H2N+ 1 64.0182 -1.8
64.0307 C5H4+ 1 64.0308 -0.96
65.0021 C4HO+ 1 65.0022 -1.55
65.026 C4H3N+ 1 65.026 0.3
65.0386 C5H5+ 1 65.0386 0.51
66.0338 C4H4N+ 1 66.0338 -0.24
66.0463 C5H6+ 1 66.0464 -0.93
67.0178 C4H3O+ 1 67.0178 -0.46
67.0417 C4H5N+ 1 67.0417 0.44
68.0055 C4HF+ 1 68.0057 -2.49
68.0494 C4H6N+ 1 68.0495 -0.38
68.9946 CF3+ 1 68.9947 -0.16
69.0134 C4H2F+ 1 69.0135 -1.08
71.0291 C4H4F+ 1 71.0292 -0.35
74.0151 C6H2+ 1 74.0151 -0.56
75.0041 C3HF2+ 1 75.0041 -0.44
75.0229 C6H3+ 1 75.0229 -0.49
76.0181 C5H2N+ 1 76.0182 -0.47
76.0307 C6H4+ 1 76.0308 -0.02
77.0021 C5HO+ 1 77.0022 -1.7
77.0197 C3H3F2+ 1 77.0197 -0.3
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.2
79.0178 C5H3O+ 1 79.0178 -0.01
79.0416 C5H5N+ 1 79.0417 -0.51
81.0135 C5H2F+ 1 81.0135 -0.3
83.0292 C5H4F+ 1 83.0292 0.42
87.0228 C7H3+ 1 87.0229 -0.99
88.0182 C6H2N+ 1 88.0182 -0.18
88.0308 C7H4+ 1 88.0308 0.32
89.0385 C7H5+ 1 89.0386 -0.41
90.0464 C7H6+ 1 90.0464 0.43
91.0417 C6H5N+ 1 91.0417 0.65
92.0257 C6H4O+ 1 92.0257 -0.07
92.0369 C5H4N2+ 1 92.0369 0
92.0495 C6H6N+ 1 92.0495 0.05
93.0336 C6H5O+ 1 93.0335 0.95
93.0448 C5H5N2+ 1 93.0447 0.38
94.0288 C5H4NO+ 1 94.0287 0.42
95.0103 C3H2F3+ 1 95.0103 -0.01
95.0292 C6H4F+ 1 95.0292 0.16
95.0364 C5H5NO+ 1 95.0366 -1.42
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.11
99.0041 C5HF2+ 1 99.0041 -0.03
99.0232 C8H3+ 1 99.0229 3.06
100.0182 C7H2N+ 1 100.0182 -0.05
101.0023 C7HO+ 1 101.0022 0.88
101.0197 C5H3F2+ 1 101.0197 -0.33
102.0338 C7H4N+ 1 102.0338 -0.45
103.029 C6H3N2+ 1 103.0291 -0.63
104.0494 C7H6N+ 1 104.0495 -0.63
105.0135 C7H2F+ 1 105.0135 0.43
105.0447 C6H5N2+ 1 105.0447 0.24
107.0292 C7H4F+ 1 107.0292 0.52
109.045 C7H6F+ 1 109.0448 1.88
111.0442 C6H7O2+ 1 111.0441 1.3
111.0478 C6H6FN+ 1 111.0479 -0.71
112.0392 C5H6NO2+ 1 112.0393 -1.03
113.0397 C6H6FO+ 1 113.0397 -0.44
114.0276 C6H4F2+ 1 114.0276 0.11
114.0338 C8H4N+ 1 114.0338 0.04
114.0464 C9H6+ 1 114.0464 0.25
115.0357 C6H5F2+ 1 115.0354 2.58
115.0416 C8H5N+ 1 115.0417 -0.79
115.0542 C9H7+ 1 115.0542 -0.06
116.0495 C8H6N+ 1 116.0495 -0.05
116.062 C9H8+ 1 116.0621 -0.27
117.0136 C8H2F+ 1 117.0135 0.9
117.0573 C8H7N+ 1 117.0573 -0.09
118.0413 C8H6O+ 1 118.0413 -0.31
118.0526 C7H6N2+ 1 118.0525 0.85
119.0104 C5H2F3+ 1 119.0103 0.49
120.0243 C7H3FN+ 1 120.0244 -0.7
120.0445 C7H6NO+ 1 120.0444 0.75
121.0397 C6H5N2O+ 1 121.0396 0.25
122.0148 C10H2+ 1 122.0151 -2.47
123.0231 C10H3+ 1 123.0229 1.17
123.0353 C6H4FN2+ 1 123.0353 0.06
124.0182 C9H2N+ 1 124.0182 0.2
124.0324 C7H5FO+ 1 124.0319 4.16
125.0198 C7H3F2+ 1 125.0197 0.3
126.0276 C7H4F2+ 1 126.0276 0.57
126.0337 C9H4N+ 1 126.0338 -0.68
126.0463 C10H6+ 1 126.0464 -1.12
127.0417 C9H5N+ 1 127.0417 0
128.0494 C9H6N+ 1 128.0495 -0.43
129.0446 C8H5N2+ 1 129.0447 -0.66
130.04 C7H4N3+ 1 130.04 0.36
131.0491 C9H7O+ 1 131.0491 -0.16
132.057 C9H8O+ 1 132.057 0.18
133.0448 C9H6F+ 1 133.0448 -0.11
134.04 C8H5FN+ 1 134.0401 -0.18
134.0601 C8H8NO+ 1 134.06 0.74
137.0197 C8H3F2+ 1 137.0197 -0.02
138.0274 C8H4F2+ 1 138.0276 -1.22
138.034 C10H4N+ 1 138.0338 1.12
139.0358 C8H5F2+ 1 139.0354 3.21
139.0417 C10H5N+ 1 139.0417 0.07
140.0495 C10H6N+ 1 140.0495 0.32
141.0573 C10H7N+ 1 141.0573 0.07
142.0465 C7H6F2N+ 1 142.0463 1.68
142.0525 C9H6N2+ 1 142.0525 -0.14
143.0103 C7H2F3+ 1 143.0103 -0.22
143.0293 C10H4F+ 1 143.0292 0.74
144.0188 C7H3F3+ 1 144.0181 4.4
144.0245 C9H3FN+ 1 144.0244 0.81
144.0372 C10H5F+ 1 144.037 1.53
144.0445 C9H6NO+ 1 144.0444 0.41
145.026 C7H4F3+ 1 145.026 0.2
146.04 C9H5FN+ 1 146.0401 -0.37
146.06 C9H8NO+ 1 146.06 -0.34
147.0353 C8H4FN2+ 1 147.0353 -0.09
148.0309 C12H4+ 1 148.0308 0.87
149.0197 C9H3F2+ 1 149.0197 0.05
150.0338 C11H4N+ 1 150.0338 0.03
151.0293 C10H3N2+ 1 151.0291 1.23
151.0352 C9H5F2+ 1 151.0354 -0.95
151.0417 C11H5N+ 1 151.0417 0.06
152.0498 C11H6N+ 1 152.0495 2
153.0447 C10H5N2+ 1 153.0447 -0.42
153.0574 C11H7N+ 1 153.0573 0.85
154.0402 C9H4N3+ 1 154.04 1.34
157.0257 C8H4F3+ 1 157.026 -1.73
157.0463 C8H7F2O+ 1 157.0459 2.05
157.0523 C10H7NO+ 1 157.0522 0.67
158.0401 C10H5FN+ 1 158.0401 -0.02
158.0602 C10H8NO+ 1 158.06 0.88
159.048 C10H6FN+ 1 159.0479 0.64
159.0554 C9H7N2O+ 1 159.0553 0.44
159.0679 C10H9NO+ 1 159.0679 0.16
160.0372 C7H5F3N+ 1 160.0369 1.87
161.0197 C10H3F2+ 1 161.0197 -0.33
161.0391 C10H6FO+ 2 161.0397 -3.66
161.045 C7H6F3N+ 1 161.0447 2.08
162.0276 C10H4F2+ 1 162.0276 0.38
162.035 C9H5FNO+ 1 162.035 -0.05
163.0354 C10H5F2+ 1 163.0354 0.04
164.0306 C9H4F2N+ 1 164.0306 -0.01
164.0434 C10H6F2+ 1 164.0432 0.93
165.026 C8H3F2N2+ 1 165.0259 0.96
165.0452 C11H5N2+ 2 165.0447 2.94
166.0526 C11H6N2+ 1 166.0525 0.54
167.0604 C11H7N2+ 1 167.0604 0.33
168.0445 C11H6NO+ 1 168.0444 0.65
168.0682 C11H8N2+ 1 168.0682 0.24
169.0256 C9H4F3+ 1 169.026 -1.9
169.0325 C11H4FN+ 2 169.0322 1.78
169.0395 C10H5N2O+ 1 169.0396 -0.76
169.0524 C11H7NO+ 1 169.0522 1.15
170.0213 C8H3F3N+ 1 170.0212 0.23
170.0401 C11H5FN+ 1 170.0401 0.15
170.06 C11H8NO+ 1 170.06 -0.24
171.0358 C10H4FN2+ 2 171.0353 2.97
171.048 C11H6FN+ 1 171.0479 0.47
171.0552 C10H7N2O+ 1 171.0553 -0.58
172.0306 C9H3FN3+ 1 172.0306 -0.01
172.0371 C8H5F3N+ 1 172.0369 1.28
172.0556 C11H7FN+ 1 172.0557 -0.49
173.051 C10H6FN2+ 1 173.051 0.39
176.0305 C10H4F2N+ 1 176.0306 -0.64
177.0446 C12H5N2+ 1 177.0447 -0.48
178.0399 C11H4N3+ 1 178.04 -0.69
178.0525 C12H6N2+ 1 178.0525 0
179.0604 C12H7N2+ 1 179.0604 0.25
181.046 C10H7F2O+ 1 181.0459 0.45
182.0336 C10H5F3+ 1 182.0338 -0.97
182.0412 C9H6F2NO+ 1 182.0412 -0.09
183.0417 C10H6F3+ 1 183.0416 0.21
184.0368 C9H5F3N+ 1 184.0369 -0.16
185.0443 C9H6F3N+ 1 185.0447 -2.24
185.0711 C11H9N2O+ 1 185.0709 0.6
186.059 C11H7FN2+ 2 186.0588 1.19
187.0664 C11H8FN2+ 1 187.0666 -1.19
188.0506 C11H7FNO+ 1 188.0506 -0.05
189.0385 C11H5F2N+ 1 189.0385 0.12
189.046 C10H6FN2O+ 1 189.0459 0.91
190.0463 C11H6F2N+ 1 190.0463 -0.06
191.0415 C10H5F2N2+ 1 191.0415 -0.11
195.0554 C12H7N2O+ 1 195.0553 0.67
196.0436 C12H5FN2+ 2 196.0431 2.41
196.0633 C12H8N2O+ 2 196.0631 0.95
197.051 C12H6FN2+ 1 197.051 0.34
198.0164 C9H3F3NO+ 1 198.0161 1.64
198.0462 C11H5FN3+ 1 198.0462 0.09
198.0592 C12H7FN2+ 2 198.0588 1.93
200.0308 C12H4F2N+ 1 200.0306 0.64
200.0579 C11H8N2O2+ 1 200.058 -0.59
202.0469 C12H6F2N+ 2 202.0463 3.06
206.0413 C11H6F2NO+ 2 206.0412 0.55
208.0368 C11H5F3N+ 1 208.0369 -0.05
209.0452 C11H6F3N+ 1 209.0447 2.22
210.0368 C10H6F2NO2+ 1 210.0361 3.09
213.0658 C12H9N2O2+ 1 213.0659 -0.21
215.0415 C12H5F2N2+ 1 215.0415 -0.28
215.0619 C12H8FN2O+ 2 215.0615 1.92
216.0494 C12H6F2N2+ 2 216.0494 0.3
217.0573 C12H7F2N2+ 2 217.0572 0.46
218.0406 C12H6F2NO+ 1 218.0412 -2.55
225.046 C13H6FN2O+ 2 225.0459 0.63
227.0413 C13H5F2N2+ 1 227.0415 -1.11
235.0479 C12H6F3N2+ 1 235.0478 0.43
236.0556 C12H7F3N2+ 1 236.0556 0.24
237.064 C12H8F3N2+ 1 237.0634 2.32
238.0472 C12H7F3NO+ 1 238.0474 -0.78
245.052 C13H7F2N2O+ 1 245.0521 -0.59
263.0424 C13H6F3N2O+ 1 263.0427 -1.12
264.0505 C13H7F3N2O+ 1 264.0505 0.12
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
50.0151 8968031 49
51.0041 2707173.2 15
51.0229 5218955 29
52.0181 1418030.5 7
52.0307 766426.2 4
53.0022 4936869 27
53.0386 1333396.1 7
53.9975 314154.5 1
54.0338 388605.7 2
55.0178 423800.9 2
55.0416 434720.6 2
56.0494 731998 4
57.0135 6957985 38
61.0072 384178.6 2
62.015 337321.1 1
63.0228 2119888 11
64.0181 406708.3 2
64.0307 222901.3 1
65.0021 443078.7 2
65.026 311526 1
65.0386 2047919.5 11
66.0338 2788518.5 15
66.0463 408556.3 2
67.0178 877645.9 4
67.0417 260751.3 1
68.0055 184872.9 1
68.0494 442064.2 2
68.9946 6960128.5 38
69.0134 756336.1 4
71.0291 9867881 54
74.0151 10771635 59
75.0041 27849694 155
75.0229 101149648 563
76.0181 4656817 25
76.0307 921419.8 5
77.0021 731831.5 4
77.0197 246118.6 1
77.0385 2788778.8 15
78.0338 35117632 195
79.0178 3807017.8 21
79.0416 9689336 53
81.0135 5327380 29
83.0292 319204.3 1
87.0228 358764.4 1
88.0182 304508.5 1
88.0308 2878651.2 16
89.0385 5370301.5 29
90.0464 15179238 84
91.0417 411213.4 2
92.0257 1031723.1 5
92.0369 1232963.2 6
92.0495 337877.1 1
93.0336 2113956.8 11
93.0448 10595684 59
94.0288 953936.2 5
95.0103 10382360 57
95.0292 32166770 179
95.0364 2339681.2 13
95.0491 4319040 24
96.0444 19288244 107
99.0041 9920059 55
99.0232 2768208.2 15
100.0182 2247148.2 12
101.0023 1061465.5 5
101.0197 1811742.8 10
102.0338 1294746.4 7
103.029 4030617 22
104.0494 883359.4 4
105.0135 1193992 6
105.0447 3178216.8 17
107.0292 860344.8 4
109.045 375638.7 2
111.0442 532162.1 2
111.0478 1626814.2 9
112.0392 220603.2 1
113.0397 57024656 317
114.0276 2100245.5 11
114.0338 2365451.2 13
114.0464 28004542 155
115.0357 1333310.8 7
115.0416 3445397.8 19
115.0542 7064010.5 39
116.0495 1798135.1 10
116.062 1013178.6 5
117.0136 946012.2 5
117.0573 16518921 92
118.0413 5050096 28
118.0526 774840.2 4
119.0104 12227350 68
120.0243 253482.7 1
120.0445 807229.6 4
121.0397 6067244 33
122.0148 220936.3 1
123.0231 10227266 56
123.0353 131775920 733
124.0182 5822661 32
124.0324 957122.4 5
125.0198 77049392 429
126.0276 1715582.5 9
126.0337 1354909.4 7
126.0463 214255.9 1
127.0417 424986.5 2
128.0494 4376804 24
129.0446 2462694.8 13
130.04 2400789 13
131.0491 754167.4 4
132.057 11682205 65
133.0448 11773582 65
134.04 1920196.6 10
134.0601 394563.9 2
137.0197 265631.1 1
138.0274 270464.2 1
138.034 319626.2 1
139.0358 440522.2 2
139.0417 426082.5 2
140.0495 132990280 740
141.0573 49430920 275
142.0465 2088239.5 11
142.0525 15295900 85
143.0103 1102294.6 6
143.0293 18561240 103
144.0188 296761.3 1
144.0245 2091266.1 11
144.0372 435051 2
144.0445 797751.8 4
145.026 179363824 999
146.04 799035.8 4
146.06 769513.8 4
147.0353 1346695.2 7
148.0309 1061398 5
149.0197 301012.8 1
150.0338 14154990 78
151.0293 313069.3 1
151.0352 669970.4 3
151.0417 425722.7 2
152.0498 1575731.2 8
153.0447 1024464.6 5
153.0574 338260.4 1
154.0402 1240321.4 6
157.0257 337051.8 1
157.0463 314836.8 1
157.0523 1220005.1 6
158.0401 2137844.2 11
158.0602 1277165.2 7
159.048 885856.3 4
159.0554 2256783.2 12
159.0679 1070628.5 5
160.0372 658315 3
161.0197 333387.8 1
161.0391 3082656.2 17
161.045 927757.9 5
162.0276 1615784 8
162.035 860965.1 4
163.0354 7104539 39
164.0306 7684603 42
164.0434 1593302.4 8
165.026 261502.4 1
165.0452 1095846.8 6
166.0526 13020937 72
167.0604 48386680 269
168.0445 12823839 71
168.0682 81250352 452
169.0256 878476.4 4
169.0325 1282845.9 7
169.0395 405847.6 2
169.0524 1568564.1 8
170.0213 4431285 24
170.0401 15469927 86
170.06 2470843 13
171.0358 4017363.8 22
171.048 3522138.2 19
171.0552 342471.3 1
172.0306 4198063 23
172.0371 536323.4 2
172.0556 266283.5 1
173.051 1072541.4 5
176.0305 757787.3 4
177.0446 3520061 19
178.0399 4879480 27
178.0525 983687.4 5
179.0604 1000139.4 5
181.046 2046933.8 11
182.0336 4403976.5 24
182.0412 5903335.5 32
183.0417 3049644 16
184.0368 932445.2 5
185.0443 328144.1 1
185.0711 3986010 22
186.059 6937663 38
187.0664 713445.1 3
188.0506 12871944 71
189.0385 11142409 62
189.046 1183019.6 6
190.0463 20358602 113
191.0415 12178978 67
195.0554 5950429 33
196.0436 2298212.8 12
196.0633 3031591.2 16
197.051 28041068 156
198.0164 383465.6 2
198.0462 3767913.5 20
198.0592 1637547.2 9
200.0308 1058600.1 5
200.0579 998262.2 5
202.0469 996359 5
206.0413 1093691.6 6
208.0368 1074985 5
209.0452 1483096.4 8
210.0368 317056.4 1
213.0658 389811.2 2
215.0415 4407102 24
215.0619 388218.8 2
216.0494 4363242 24
217.0573 32716802 182
218.0406 1501727.8 8
225.046 2717381 15
227.0413 350153.7 1
235.0479 3776379.8 21
236.0556 5957403.5 33
237.064 269830.8 1
238.0472 277777.9 1
245.052 1753151.5 9
263.0424 186737.4 1
264.0505 216235.6 1
//
