ACCESSION: MSBNK-Eawag-EQ369105
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00kb-0690000000-30e96da9f66c54d2cea7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -1.3
56.0495 C3H6N+ 1 56.0495 -0.28
66.0338 C4H4N+ 1 66.0338 -0.54
71.0291 C4H4F+ 1 71.0292 -0.91
75.0229 C6H3+ 1 75.0229 -1.02
78.0338 C5H4N+ 1 78.0338 -0.2
79.0416 C5H5N+ 1 79.0417 -0.51
93.0448 C5H5N2+ 1 93.0447 0.38
94.0287 C5H4NO+ 1 94.0287 -0.32
95.0291 C6H4F+ 1 95.0292 -0.68
95.0364 C5H5NO+ 1 95.0366 -1.42
96.0444 C5H6NO+ 1 96.0444 0.1
103.0291 C6H3N2+ 1 103.0291 -0.14
110.0601 C6H8NO+ 1 110.06 1
112.0393 C5H6NO2+ 1 112.0393 0.05
113.0396 C6H6FO+ 1 113.0397 -0.7
117.0573 C8H7N+ 1 117.0573 -0.01
121.0397 C6H5N2O+ 1 121.0396 0.25
123.0353 C6H4FN2+ 1 123.0353 0.22
125.0198 C7H3F2+ 1 125.0197 0.3
140.0495 C10H6N+ 1 140.0495 0.1
141.0145 C7H3F2O+ 1 141.0146 -0.9
141.0574 C10H7N+ 1 141.0573 0.49
145.026 C7H4F3+ 1 145.026 0.27
152.0497 C11H6N+ 1 152.0495 1.21
153.0573 C11H7N+ 1 153.0573 0.26
161.0448 C7H6F3N+ 1 161.0447 0.84
167.0603 C11H7N2+ 1 167.0604 -0.27
168.0683 C11H8N2+ 1 168.0682 0.36
169.0522 C11H7NO+ 1 169.0522 0.21
170.0211 C8H3F3N+ 1 170.0212 -0.94
170.0402 C11H5FN+ 1 170.0401 0.62
170.0598 C11H8NO+ 1 170.06 -1.24
172.0368 C8H5F3N+ 1 172.0369 -0.23
173.0322 C7H4F3N2+ 1 173.0321 0.64
177.0447 C12H5N2+ 1 177.0447 -0.31
179.0606 C12H7N2+ 1 179.0604 1.31
180.0442 C12H6NO+ 1 180.0444 -1.17
182.0409 C9H6F2NO+ 2 182.0412 -1.63
183.0417 C10H6F3+ 1 183.0416 0.21
185.0713 C11H9N2O+ 2 185.0709 1.89
187.0667 C11H8FN2+ 1 187.0666 0.52
188.0508 C11H7FNO+ 1 188.0506 0.75
190.0463 C11H6F2N+ 1 190.0463 0.3
191.0415 C10H5F2N2+ 1 191.0415 0.05
195.0554 C12H7N2O+ 1 195.0553 0.47
196.0632 C12H8N2O+ 1 196.0631 0.54
197.0511 C12H6FN2+ 1 197.051 0.49
198.0162 C9H3F3NO+ 1 198.0161 0.33
198.0353 C12H5FNO+ 2 198.035 1.88
198.0462 C11H5FN3+ 1 198.0462 0.24
198.059 C12H7FN2+ 2 198.0588 1.12
199.0665 C12H8FN2+ 1 199.0666 -0.32
202.0463 C12H6F2N+ 1 202.0463 0.04
208.0373 C11H5F3N+ 1 208.0369 2.21
210.0526 C11H7F3N+ 1 210.0525 0.67
213.0662 C12H9N2O2+ 1 213.0659 1.81
215.0412 C12H5F2N2+ 1 215.0415 -1.31
215.0616 C12H8FN2O+ 1 215.0615 0.29
216.0495 C12H6F2N2+ 2 216.0494 0.71
217.0573 C12H7F2N2+ 2 217.0572 0.69
218.0414 C12H6F2NO+ 2 218.0412 0.75
223.0493 C13H7N2O2+ 1 223.0502 -4.14
225.0462 C13H6FN2O+ 2 225.0459 1.43
225.0571 C12H6FN4+ 1 225.0571 0.04
227.0418 C13H5F2N2+ 2 227.0415 1.18
228.0528 C12H8N2O3+ 1 228.0529 -0.85
235.048 C12H6F3N2+ 1 235.0478 0.94
235.0679 C12H9F2N2O+ 2 235.0677 0.57
236.0557 C12H7F3N2+ 1 236.0556 0.7
237.0635 C12H8F3N2+ 1 237.0634 0.47
238.0476 C12H7F3NO+ 1 238.0474 0.65
244.0444 C13H6F2N2O+ 2 244.0443 0.49
245.0522 C13H7F2N2O+ 2 245.0521 0.47
247.048 C13H6F3N2+ 1 247.0478 0.81
263.0628 C13H9F2N2O2+ 1 263.0627 0.38
264.0507 C13H7F3N2O+ 1 264.0505 0.57
265.0584 C13H8F3N2O+ 1 265.0583 0.29
266.0615 C11H8F2N4O2+ 3 266.061 2.02
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.0151 1788717.4 4
51.0229 2382908.8 6
56.0495 1017852.1 2
66.0338 762650.8 2
71.0291 395445 1
75.0229 914920.3 2
78.0338 34567228 94
79.0416 3580302.5 9
93.0448 1613984.2 4
94.0287 1061881.2 2
95.0291 392245.8 1
95.0364 1410764 3
96.0444 47993284 131
103.0291 1162843.9 3
110.0601 453710.7 1
112.0393 850480.9 2
113.0396 2814586.2 7
117.0573 451221.7 1
121.0397 14717631 40
123.0353 6382394 17
125.0198 6238625 17
140.0495 1695237.6 4
141.0145 1296150 3
141.0574 6911670.5 18
145.026 253830896 692
152.0497 859779.8 2
153.0573 415367.1 1
161.0448 1913315.6 5
167.0603 7740399 21
168.0683 168340736 459
169.0522 1125799.5 3
170.0211 958326.5 2
170.0402 5486407.5 14
170.0598 949694.4 2
172.0368 2391335 6
173.0322 5673663 15
177.0447 973031.8 2
179.0606 3823638.2 10
180.0442 695573.2 1
182.0409 830913.6 2
183.0417 9758150 26
185.0713 434995.7 1
187.0667 1329101.1 3
188.0508 4181279.8 11
190.0463 29268420 79
191.0415 2640837.2 7
195.0554 9700651 26
196.0632 133199744 363
197.0511 64529948 176
198.0162 3696483.8 10
198.0353 808773.8 2
198.0462 2760875 7
198.059 4712995.5 12
199.0665 788139.4 2
202.0463 1893635.4 5
208.0373 414608.5 1
210.0526 6600902.5 18
213.0662 2486851 6
215.0412 972473.2 2
215.0616 8278411 22
216.0495 5628945.5 15
217.0573 231861184 632
218.0414 25271226 68
223.0493 445212.4 1
225.0462 11123321 30
225.0571 1302466.4 3
227.0418 852872.5 2
228.0528 422109.3 1
235.048 984006.1 2
235.0679 1915130.6 5
236.0557 12215405 33
237.0635 37805940 103
238.0476 23187386 63
244.0444 2366718.8 6
245.0522 309725888 845
247.048 1222830.1 3
263.0628 8549791 23
264.0507 21893502 59
265.0584 365956896 999
266.0615 688887.3 1
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