ACCESSION: MSBNK-Eawag-EQ369106
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00kb-1930000000-0b215b890ef639ace9db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 0.26
56.0495 C3H6N+ 1 56.0495 -0.46
57.0135 C3H2F+ 1 57.0135 -0.26
66.0338 C4H4N+ 1 66.0338 0.22
67.0178 C4H3O+ 1 67.0178 -0.32
68.0495 C4H6N+ 1 68.0495 0.06
68.9946 CF3+ 1 68.9947 -0.31
71.0292 C4H4F+ 1 71.0292 -0.07
74.015 C6H2+ 1 74.0151 -1.1
75.004 C3HF2+ 1 75.0041 -0.57
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -1.39
78.0338 C5H4N+ 1 78.0338 -0.07
79.0178 C5H3O+ 1 79.0178 -0.39
79.0416 C5H5N+ 1 79.0417 -0.26
81.0134 C5H2F+ 1 81.0135 -0.92
90.0465 C7H6+ 1 90.0464 0.65
93.0448 C5H5N2+ 1 93.0447 0.49
94.0288 C5H4NO+ 1 94.0287 0.64
95.0103 C3H2F3+ 1 95.0103 -0.12
95.0292 C6H4F+ 1 95.0292 0.16
95.0366 C5H5NO+ 1 95.0366 0.26
96.0444 C5H6NO+ 1 96.0444 0
99.004 C5HF2+ 1 99.0041 -1.14
103.029 C6H3N2+ 1 103.0291 -0.53
112.0391 C5H6NO2+ 1 112.0393 -1.56
113.0397 C6H6FO+ 1 113.0397 -0.08
114.0464 C9H6+ 1 114.0464 0.16
115.0354 C6H5F2+ 1 115.0354 0.06
115.0542 C9H7+ 1 115.0542 0.2
117.0573 C8H7N+ 1 117.0573 0.17
118.0413 C8H6O+ 1 118.0413 -0.56
119.0105 C5H2F3+ 1 119.0103 1.33
121.0397 C6H5N2O+ 1 121.0396 0.25
123.0353 C6H4FN2+ 1 123.0353 0.06
125.0198 C7H3F2+ 1 125.0197 0.46
126.0276 C7H4F2+ 1 126.0276 0.02
128.0495 C9H6N+ 1 128.0495 0.35
129.0447 C8H5N2+ 1 129.0447 -0.04
132.057 C9H8O+ 1 132.057 0.18
133.0448 C9H6F+ 1 133.0448 -0.04
139.0355 C8H5F2+ 1 139.0354 0.7
140.0495 C10H6N+ 1 140.0495 0.1
141.0146 C7H3F2O+ 1 141.0146 -0.34
141.0573 C10H7N+ 1 141.0573 0.28
142.0525 C9H6N2+ 1 142.0525 -0.21
143.0296 C10H4F+ 1 143.0292 2.9
145.026 C7H4F3+ 1 145.026 0.2
146.0402 C9H5FN+ 1 146.0401 1.21
150.0338 C11H4N+ 1 150.0338 0.03
152.0497 C11H6N+ 1 152.0495 1.8
153.0573 C11H7N+ 1 153.0573 0.26
159.0679 C10H9NO+ 1 159.0679 0.53
161.045 C7H6F3N+ 1 161.0447 1.64
163.0355 C10H5F2+ 1 163.0354 0.84
164.0306 C9H4F2N+ 1 164.0306 -0.5
166.0525 C11H6N2+ 1 166.0525 0
167.0604 C11H7N2+ 1 167.0604 0.33
168.0682 C11H8N2+ 1 168.0682 0.24
169.0522 C11H7NO+ 1 169.0522 0.03
170.0212 C8H3F3N+ 1 170.0212 0.06
170.0401 C11H5FN+ 1 170.0401 0.15
170.0599 C11H8NO+ 1 170.06 -0.65
171.036 C7H5F2N2O+ 2 171.0364 -2.55
171.0479 C11H6FN+ 1 171.0479 0.12
172.037 C8H5F3N+ 1 172.0369 0.93
172.056 C11H7FN+ 2 172.0557 1.72
173.0321 C7H4F3N2+ 1 173.0321 0
173.0509 C10H6FN2+ 1 173.051 -0.48
177.0448 C12H5N2+ 1 177.0447 0.48
178.0399 C11H4N3+ 1 178.04 -0.41
178.0527 C12H6N2+ 1 178.0525 1.01
179.0605 C12H7N2+ 1 179.0604 0.87
180.0444 C12H6NO+ 1 180.0444 -0.11
181.0462 C10H7F2O+ 2 181.0459 1.61
182.0337 C10H5F3+ 1 182.0338 -0.2
182.0412 C9H6F2NO+ 1 182.0412 -0.04
183.0417 C10H6F3+ 1 183.0416 0.48
184.0369 C9H5F3N+ 1 184.0369 0.43
185.0711 C11H9N2O+ 1 185.0709 0.65
186.0588 C11H7FN2+ 1 186.0588 0.17
187.0668 C11H8FN2+ 1 187.0666 0.95
188.0507 C11H7FNO+ 1 188.0506 0.22
189.0385 C11H5F2N+ 1 189.0385 0.07
189.0461 C10H6FN2O+ 2 189.0459 1.12
190.0463 C11H6F2N+ 1 190.0463 0.25
191.0415 C10H5F2N2+ 1 191.0415 -0.37
195.0554 C12H7N2O+ 1 195.0553 0.67
196.0632 C12H8N2O+ 1 196.0631 0.54
197.051 C12H6FN2+ 1 197.051 0.39
198.0161 C9H3F3NO+ 1 198.0161 0.08
198.0351 C12H5FNO+ 2 198.035 0.92
198.0462 C11H5FN3+ 1 198.0462 -0.06
198.0589 C12H7FN2+ 1 198.0588 0.36
200.0308 C12H4F2N+ 1 200.0306 0.59
200.0581 C11H8N2O2+ 1 200.058 0.26
201.0455 C11H6FN2O+ 1 201.0459 -1.78
202.0466 C12H6F2N+ 2 202.0463 1.47
208.0367 C11H5F3N+ 1 208.0369 -0.91
209.045 C11H6F3N+ 1 209.0447 1.27
210.0364 C10H6F2NO2+ 1 210.0361 1.57
210.0525 C11H7F3N+ 1 210.0525 0.14
213.0659 C12H9N2O2+ 1 213.0659 0.45
215.0417 C12H5F2N2+ 2 215.0415 0.83
215.0616 C12H8FN2O+ 2 215.0615 0.48
216.0495 C12H6F2N2+ 2 216.0494 0.53
217.0573 C12H7F2N2+ 2 217.0572 0.59
218.0413 C12H6F2NO+ 2 218.0412 0.66
220.0368 C12H5F3N+ 1 220.0369 -0.27
225.0461 C13H6FN2O+ 2 225.0459 0.9
227.0414 C13H5F2N2+ 1 227.0415 -0.36
228.053 C12H8N2O3+ 1 228.0529 0.2
235.048 C12H6F3N2+ 1 235.0478 0.85
235.0679 C12H9F2N2O+ 2 235.0677 0.49
236.0557 C12H7F3N2+ 1 236.0556 0.36
237.0635 C12H8F3N2+ 1 237.0634 0.38
238.0475 C12H7F3NO+ 1 238.0474 0.44
244.0444 C13H6F2N2O+ 2 244.0443 0.33
245.0522 C13H7F2N2O+ 2 245.0521 0.55
263.0424 C13H6F3N2O+ 1 263.0427 -0.89
263.0628 C13H9F2N2O2+ 1 263.0627 0.49
264.0506 C13H7F3N2O+ 1 264.0505 0.46
265.0584 C13H8F3N2O+ 1 265.0583 0.29
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
50.0151 3878769.8 9
51.0229 3619351.5 8
56.0495 1177332.2 2
57.0135 1210022.4 2
66.0338 1562948 3
67.0178 426869.9 1
68.0495 1286991.4 3
68.9946 1112905.2 2
71.0292 3723869.2 9
74.015 973643.8 2
75.004 3440771.5 8
75.0229 8075238.5 19
76.0181 456488 1
78.0338 42439760 104
79.0178 1426235.9 3
79.0416 7326310.5 18
81.0134 421850.8 1
90.0465 2255549 5
93.0448 6145566 15
94.0288 1691141.1 4
95.0103 2401815.2 5
95.0292 5277496 12
95.0366 2741038.8 6
96.0444 47753400 117
99.004 754734.8 1
103.029 2364699.2 5
112.0391 1275228.2 3
113.0397 16898174 41
114.0464 3016569.2 7
115.0354 838212.2 2
115.0542 1112624.5 2
117.0573 4578436 11
118.0413 459946.9 1
119.0105 2144207.2 5
121.0397 16637258 40
123.0353 43461072 107
125.0198 30393454 74
126.0276 848904.1 2
128.0495 896161.4 2
129.0447 813516.3 2
132.057 1413658.4 3
133.0448 3820466 9
139.0355 458650.2 1
140.0495 18296206 45
141.0146 1890455.8 4
141.0573 31091252 76
142.0525 3117169.5 7
143.0296 2675607.5 6
145.026 405664384 999
146.0402 670286.2 1
150.0338 2443108.2 6
152.0497 2060237.5 5
153.0573 427371.9 1
159.0679 1289200.5 3
161.045 3562867 8
163.0355 3856444.8 9
164.0306 2326408.2 5
166.0525 1354519.6 3
167.0604 25904684 63
168.0682 232817056 573
169.0522 2612409.5 6
170.0212 2793037.5 6
170.0401 16240041 39
170.0599 2335284.8 5
171.036 1207293 2
171.0479 848035.4 2
172.037 2288014.8 5
172.056 946329.4 2
173.0321 4158327.8 10
173.0509 1137432.6 2
177.0448 2948663.5 7
178.0399 1115352.8 2
178.0527 430773.8 1
179.0605 2123509.8 5
180.0444 417397.3 1
181.0462 2197938.5 5
182.0337 1194050.4 2
182.0412 3964205.8 9
183.0417 13534257 33
184.0369 1047656 2
185.0711 3181487.2 7
186.0588 2790090.8 6
187.0668 1015741.2 2
188.0507 13182493 32
189.0385 2292733.8 5
189.0461 738910.5 1
190.0463 50131132 123
191.0415 10028524 24
195.0554 12268369 30
196.0632 72136208 177
197.051 80118584 197
198.0161 3184375 7
198.0351 845609 2
198.0462 5850910 14
198.0589 6855558 16
200.0308 758780.2 1
200.0581 1616754.6 3
201.0455 429760.1 1
202.0466 2713507.8 6
208.0367 787891.3 1
209.045 1509701.1 3
210.0364 1149763.1 2
210.0525 3443416 8
213.0659 2542661.2 6
215.0417 1989249.8 4
215.0616 6831147.5 16
216.0495 8120924 19
217.0573 198519520 488
218.0413 17961238 44
220.0368 1236522.1 3
225.0461 11922518 29
227.0414 1263442.9 3
228.053 946110.1 2
235.048 1673456.9 4
235.0679 1024620.1 2
236.0557 21144402 52
237.0635 16473024 40
238.0475 10964685 27
244.0444 1307147.9 3
245.0522 87221304 214
263.0424 1102272.8 2
263.0628 2534292.2 6
264.0506 13171582 32
265.0584 50421164 124
//
