ACCESSION: MSBNK-Eawag-EQ369109
RECORD_TITLE: Niflumic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 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$SPLASH: splash10-004i-9400000000-03798ba57e12a1f6bf35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0041 CHF2+ 1 51.0041 0.73
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.18
57.0135 C3H2F+ 1 57.0135 0.44
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.02
65.0022 C4HO+ 1 65.0022 -0.32
65.0259 C4H3N+ 1 65.026 -0.93
65.0386 C5H5+ 1 65.0386 0.21
66.01 C4H2O+ 1 66.01 0.36
66.0339 C4H4N+ 1 66.0338 0.37
66.0464 C5H6+ 1 66.0464 0.13
67.0179 C4H3O+ 1 67.0178 0.43
67.0417 C4H5N+ 1 67.0417 1.33
68.0056 C4HF+ 1 68.0057 -0.73
68.9947 CF3+ 1 68.9947 -0.02
69.0135 C4H2F+ 1 69.0135 -0.07
70.0213 C4H3F+ 1 70.0213 -0.28
71.0292 C4H4F+ 1 71.0292 0.92
74.0151 C6H2+ 1 74.0151 -0.16
75.0041 C3HF2+ 1 75.0041 -0.31
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.99
76.0306 C6H4+ 1 76.0308 -1.34
77.0022 C5HO+ 1 77.0022 -0.14
77.0134 C4HN2+ 1 77.0134 -0.32
77.0197 C3H3F2+ 1 77.0197 -0.56
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.07
78.9979 C5F+ 1 78.9979 0.45
79.0178 C5H3O+ 1 79.0178 -1.15
79.0416 C5H5N+ 1 79.0417 -0.39
81.0135 C5H2F+ 1 81.0135 -0.18
83.0291 C5H4F+ 1 83.0292 -0.66
84.037 C5H5F+ 1 84.037 0.72
85.0073 C7H+ 1 85.0073 -0.08
86.0151 C7H2+ 1 86.0151 -0.02
87.0229 C7H3+ 1 87.0229 0.27
88.0182 C6H2N+ 1 88.0182 0.05
88.0308 C7H4+ 1 88.0308 0.21
89.0386 C7H5+ 1 89.0386 0.04
90.0339 C6H4N+ 1 90.0338 1.16
90.0464 C7H6+ 1 90.0464 0.43
91.0417 C6H5N+ 1 91.0417 0.76
92.0257 C6H4O+ 1 92.0257 0.69
92.0369 C5H4N2+ 1 92.0369 -0.21
92.0495 C6H6N+ 1 92.0495 0.16
92.9947 C3F3+ 1 92.9947 0.63
93.0135 C6H2F+ 1 93.0135 0.38
93.0336 C6H5O+ 1 93.0335 1.6
93.0448 C5H5N2+ 1 93.0447 0.92
94.0214 C6H3F+ 1 94.0213 1.07
95.0104 C3H2F3+ 1 95.0103 0.51
95.0292 C6H4F+ 1 95.0292 0.16
95.0491 C6H7O+ 1 95.0491 0.09
96.0444 C5H6NO+ 1 96.0444 -0.31
98.0151 C8H2+ 1 98.0151 0.29
99.0041 C5HF2+ 1 99.0041 0.17
99.0229 C8H3+ 1 99.0229 0.24
100.0182 C7H2N+ 1 100.0182 -0.25
101.0022 C7HO+ 1 101.0022 0.29
101.0197 C5H3F2+ 1 101.0197 -0.03
102.0338 C7H4N+ 1 102.0338 -0.05
103.0291 C6H3N2+ 1 103.0291 -0.04
104.0495 C7H6N+ 1 104.0495 0.62
105.0136 C7H2F+ 1 105.0135 0.62
105.0447 C6H5N2+ 1 105.0447 -0.52
106.0214 C7H3F+ 1 106.0213 0.29
107.0292 C7H4F+ 1 107.0292 0.24
108.0371 C7H5F+ 1 108.037 0.93
111.0229 C9H3+ 1 111.0229 -0.33
111.048 C6H6FN+ 1 111.0479 0.64
112.0307 C9H4+ 1 112.0308 -0.1
113.0386 C9H5+ 1 113.0386 0.38
114.0281 C6H4F2+ 1 114.0276 4.58
114.0339 C8H4N+ 1 114.0338 0.39
114.0464 C9H6+ 1 114.0464 0.07
115.0417 C8H5N+ 1 115.0417 0.08
115.0542 C9H7+ 1 115.0542 -0.06
116.0495 C8H6N+ 1 116.0495 0.3
117.0135 C8H2F+ 1 117.0135 -0.04
117.0572 C8H7N+ 1 117.0573 -0.95
118.0287 C7H4NO+ 1 118.0287 -0.26
118.0413 C8H6O+ 1 118.0413 0.12
119.0104 C5H2F3+ 1 119.0103 0.41
120.0206 C7H4O2+ 1 120.0206 0.33
120.0244 C7H3FN+ 1 120.0244 -0.2
120.0371 C8H5F+ 1 120.037 1.33
120.0445 C7H6NO+ 1 120.0444 1.16
122.0151 C10H2+ 1 122.0151 0.32
123.0229 C10H3+ 1 123.0229 0.11
123.0353 C6H4FN2+ 1 123.0353 0.06
124.0182 C9H2N+ 1 124.0182 0.6
125.0198 C7H3F2+ 1 125.0197 0.38
126.0273 C7H4F2+ 1 126.0276 -1.81
126.0341 C9H4N+ 1 126.0338 1.94
126.0467 C10H6+ 1 126.0464 2.13
127.0417 C9H5N+ 1 127.0417 0.23
128.0495 C9H6N+ 1 128.0495 -0.2
129.0448 C8H5N2+ 1 129.0447 0.82
130.04 C7H4N3+ 1 130.04 -0.1
131.0292 C9H4F+ 1 131.0292 0.5
132.0371 C9H5F+ 1 132.037 0.68
132.0443 C8H6NO+ 1 132.0444 -0.61
132.0569 C9H8O+ 1 132.057 -0.27
133.0448 C9H6F+ 1 133.0448 -0.04
134.0604 C8H8NO+ 1 134.06 2.68
138.0277 C8H4F2+ 1 138.0276 1.25
138.0339 C10H4N+ 1 138.0338 0.61
139.0417 C10H5N+ 1 139.0417 0.07
140.0495 C10H6N+ 1 140.0495 0.25
141.0258 C6H3F2N2+ 1 141.0259 -0.5
141.0446 C9H5N2+ 1 141.0447 -0.6
141.0573 C10H7N+ 1 141.0573 0.14
142.0214 C10H3F+ 1 142.0213 0.42
142.0287 C9H4NO+ 1 142.0287 -0.42
142.0526 C9H6N2+ 1 142.0525 0.71
143.0104 C7H2F3+ 1 143.0103 0.55
143.0294 C10H4F+ 1 143.0292 1.43
144.0245 C9H3FN+ 1 144.0244 0.81
144.0368 C10H5F+ 1 144.037 -0.97
145.0261 C7H4F3+ 1 145.026 0.75
147.0105 C11HN+ 1 147.0104 0.75
148.0182 C11H2N+ 1 148.0182 0.3
148.0307 C12H4+ 1 148.0308 -0.15
150.0152 C8H2F2N+ 1 150.015 1.45
150.034 C11H4N+ 1 150.0338 0.83
151.0357 C9H5F2+ 1 151.0354 2.1
151.0415 C11H5N+ 1 151.0417 -1.26
157.0522 C10H7NO+ 1 157.0522 0.09
158.0402 C10H5FN+ 1 158.0401 0.67
158.0599 C10H8NO+ 1 158.06 -0.7
159.0551 C9H7N2O+ 1 159.0553 -1.19
161.0393 C10H6FO+ 2 161.0397 -2.48
162.0277 C10H4F2+ 1 162.0276 0.63
163.023 C9H3F2N+ 1 163.0228 1.37
165.0448 C11H5N2+ 1 165.0447 0.21
166.0526 C11H6N2+ 1 166.0525 0.54
167.0604 C11H7N2+ 1 167.0604 0.15
168.0244 C11H3FN+ 1 168.0244 -0.08
168.0445 C11H6NO+ 1 168.0444 0.65
169.0324 C11H4FN+ 1 169.0322 1.01
170.0401 C11H5FN+ 1 170.0401 0.51
172.0308 C9H3FN3+ 1 172.0306 1.62
182.0337 C10H5F3+ 1 182.0338 -0.47
186.0351 C11H5FNO+ 1 186.035 0.44
188.0506 C11H7FNO+ 1 188.0506 -0.15
189.0385 C11H5F2N+ 1 189.0385 -0.04
191.0414 C10H5F2N2+ 1 191.0415 -0.58
196.0435 C12H5FN2+ 2 196.0431 1.8
197.0506 C12H6FN2+ 1 197.051 -1.84
206.0411 C11H6F2NO+ 1 206.0412 -0.23
217.0581 C12H7F2N2+ 2 217.0572 4
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
50.0151 15098266 66
51.0041 6264334.5 27
51.023 5777891 25
52.0182 2115360 9
52.0308 1264555.2 5
53.0022 4687673 20
53.0386 392806.3 1
53.9975 1835838.1 8
57.0135 14508043 64
61.0073 4737531 20
62.0151 10775212 47
63.0229 33148142 146
64.0182 2721079.2 12
64.0307 2567925 11
65.0022 2556052 11
65.0259 954347.9 4
65.0386 7511875.5 33
66.01 309768.8 1
66.0339 1514313.4 6
66.0464 821920.2 3
67.0179 245930.4 1
67.0417 697951.1 3
68.0056 734648.4 3
68.9947 32327728 143
69.0135 9701546 42
70.0213 393576.3 1
71.0292 922668 4
74.0151 120822544 535
75.0041 60042452 265
75.0229 225516848 999
76.0181 11789300 52
76.0306 2783063.5 12
77.0022 332491 1
77.0134 724167.8 3
77.0197 779945.5 3
77.0385 2011938.2 8
78.0338 8214325 36
78.9979 355522.3 1
79.0178 373953 1
79.0416 2078799 9
81.0135 8523718 37
83.0291 3660123.8 16
84.037 1083013.1 4
85.0073 1152628 5
86.0151 5664655.5 25
87.0229 16018990 70
88.0182 5463625.5 24
88.0308 23222922 102
89.0386 25484212 112
90.0339 3566482.8 15
90.0464 7203326 31
91.0417 1248365.1 5
92.0257 732922.4 3
92.0369 385287.4 1
92.0495 716221.6 3
92.9947 2982595.8 13
93.0135 3720646.5 16
93.0336 254010.1 1
93.0448 1267337.2 5
94.0214 1100132 4
95.0104 2639336.8 11
95.0292 10629598 47
95.0491 2382934 10
96.0444 3661901.5 16
98.0151 7621351 33
99.0041 15826859 70
99.0103 2285594.25 10
99.0229 8153598 36
100.0182 7983459 35
101.0022 416785.6 1
101.0197 785273.6 3
102.0338 3026399.2 13
103.0291 1406970.8 6
104.0495 324173.4 1
105.0136 2690043.2 11
105.0447 1271016.5 5
106.0214 799432.2 3
107.0292 4449783.5 19
108.0371 829583.6 3
111.0229 1937982.9 8
111.048 1045366.2 4
112.0307 1799116.5 7
113.0386 70244992 311
114.0281 1602636.2 7
114.0339 19190100 85
114.0464 8870299 39
115.0417 4076970.2 18
115.0542 5056060.5 22
116.0495 1497786.1 6
117.0135 3468718.2 15
117.0572 2308288.8 10
118.0287 840620.5 3
118.0413 1170430 5
119.0104 2849396.8 12
120.0206 1524293.8 6
120.0244 271906.8 1
120.0371 370252.2 1
120.0445 597635.6 2
122.0151 14889033 65
123.0104 4719095 20
123.0229 13544396 59
123.0353 16445161 72
124.0182 13084473 57
125.0198 12230828 54
126.0273 241191.4 1
126.0341 299177.2 1
126.0467 255666.7 1
127.0417 381731.2 1
128.0495 323180.8 1
129.0448 1381804.4 6
130.04 2436676.5 10
131.0292 2679997 11
132.0371 1517703.2 6
132.0443 1494776.8 6
132.0569 2777135 12
133.0448 2953878.2 13
134.0604 265894.1 1
138.0277 936641.6 4
138.0339 2695294.2 11
139.0417 4085128.5 18
140.0495 55868924 247
141.0258 390850.6 1
141.0446 629108.6 2
141.0573 1793983.5 7
142.0214 1063077 4
142.0287 406589.8 1
142.0526 1703050.9 7
143.0104 1111093.9 4
143.0294 2514802.8 11
144.0245 658413.3 2
144.0368 1194663.4 5
145.0261 2866760 12
147.0105 948327.2 4
148.0182 1159220.5 5
148.0307 409851.1 1
150.0152 248092.6 1
150.034 1536246.9 6
151.0357 313960.9 1
151.0415 566452.6 2
157.0522 2534108.8 11
158.0402 4172367 18
158.0599 227842.8 1
159.0551 389295.9 1
161.0393 376772.1 1
162.0277 3862655.2 17
163.023 299968.9 1
165.0448 2224990 9
166.0526 8949357 39
167.0604 1710799.4 7
168.0244 704128.1 3
168.0445 956133.4 4
169.0324 1933826.9 8
170.0401 332235.7 1
172.0308 393393.5 1
182.0337 311310.6 1
186.0351 284794.7 1
188.0506 237776.9 1
189.0385 919382.2 4
191.0414 330763.6 1
196.0435 234824.8 1
197.0506 366282.8 1
206.0411 237533.4 1
217.0581 234654.5 1
//
