ACCESSION: MSBNK-Eawag-EQ369108
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-004i-8900000000-bdc72e63ea5feea2f90d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0041 CHF2+ 1 51.0041 0.53
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.31
53.9975 C2NO+ 1 53.9974 0.37
55.0177 C3H3O+ 1 55.0178 -1.84
56.0495 C3H6N+ 1 56.0495 0.79
57.0135 C3H2F+ 1 57.0135 -0.08
61.0072 C5H+ 1 61.0073 -1.42
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -0.87
64.0307 C5H4+ 1 64.0308 -0.81
65.0022 C4HO+ 1 65.0022 -0.17
65.0386 C5H5+ 1 65.0386 -0.41
66.0099 C4H2O+ 1 66.01 -1.46
66.0338 C4H4N+ 1 66.0338 0.22
66.0464 C5H6+ 1 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -0.46
68.9946 CF3+ 1 68.9947 -0.31
69.0135 C4H2F+ 1 69.0135 -0.79
71.0291 C4H4F+ 1 71.0292 -0.21
74.0151 C6H2+ 1 74.0151 -0.43
75.004 C3HF2+ 1 75.0041 -0.57
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -1.12
76.0306 C6H4+ 1 76.0308 -1.34
77.0021 C5HO+ 1 77.0022 -0.92
77.0132 C4HN2+ 1 77.0134 -2.27
77.0196 C3H3F2+ 1 77.0197 -2.25
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.33
78.9978 C5F+ 1 78.9979 -0.31
79.0178 C5H3O+ 1 79.0178 -0.27
79.0416 C5H5N+ 1 79.0417 -0.89
81.0135 C5H2F+ 1 81.0135 -0.18
82.0287 C4H4NO+ 1 82.0287 -0.37
83.0292 C5H4F+ 1 83.0292 0.42
84.0369 C5H5F+ 1 84.037 -0.59
85.007 C7H+ 1 85.0073 -2.78
86.0151 C7H2+ 1 86.0151 -0.48
87.0229 C7H3+ 1 87.0229 0.04
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 1 88.0308 -0.24
89.0385 C7H5+ 1 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 0.83
90.0464 C7H6+ 1 90.0464 0.2
91.0416 C6H5N+ 1 91.0417 -0.12
92.0257 C6H4O+ 1 92.0257 0.48
92.0368 C5H4N2+ 1 92.0369 -0.76
92.0495 C6H6N+ 1 92.0495 0.26
92.9947 C3F3+ 1 92.9947 0.53
93.0135 C6H2F+ 1 93.0135 0.16
93.0335 C6H5O+ 1 93.0335 0.2
93.0447 C5H5N2+ 1 93.0447 -0.16
94.0213 C6H3F+ 1 94.0213 0.11
95.0103 C3H2F3+ 1 95.0103 -0.12
95.0291 C6H4F+ 1 95.0292 -0.16
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 -0.31
98.0151 C8H2+ 1 98.0151 -0.12
99.0041 C5HF2+ 1 99.0041 -0.13
99.0229 C8H3+ 1 99.0229 -0.27
100.0181 C7H2N+ 1 100.0182 -0.35
101.0022 C7HO+ 1 101.0022 -0.31
101.0198 C5H3F2+ 1 101.0197 0.17
101.0385 C8H5+ 1 101.0386 -0.46
102.0338 C7H4N+ 1 102.0338 0.04
103.0291 C6H3N2+ 1 103.0291 0.05
104.0495 C7H6N+ 1 104.0495 -0.05
105.0135 C7H2F+ 1 105.0135 0.05
105.0448 C6H5N2+ 1 105.0447 0.53
107.0292 C7H4F+ 1 107.0292 0.05
108.037 C7H5F+ 1 108.037 -0.28
111.0228 C9H3+ 1 111.0229 -1.41
111.0444 C6H7O2+ 1 111.0441 3.28
111.0478 C6H6FN+ 1 111.0479 -0.71
112.031 C9H4+ 1 112.0308 2.49
113.0388 C9H5+ 1 113.0386 2.15
114.0279 C6H4F2+ 1 114.0276 2.65
114.0338 C8H4N+ 1 114.0338 0.04
114.0464 C9H6+ 1 114.0464 0.16
115.0355 C6H5F2+ 1 115.0354 1.19
115.0416 C8H5N+ 1 115.0417 -0.35
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 0.04
117.0135 C8H2F+ 1 117.0135 -0.21
117.0573 C8H7N+ 1 117.0573 -0.26
118.0287 C7H4NO+ 1 118.0287 -0.34
118.0412 C8H6O+ 1 118.0413 -0.9
118.0525 C7H6N2+ 1 118.0525 0
119.0104 C5H2F3+ 1 119.0103 0.49
120.0205 C7H4O2+ 1 120.0206 -0.51
120.0244 C7H3FN+ 1 120.0244 -0.28
120.0371 C8H5F+ 1 120.037 1
120.0443 C7H6NO+ 1 120.0444 -0.42
121.0397 C6H5N2O+ 1 121.0396 0.92
122.0151 C10H2+ 1 122.0151 0.07
123.023 C10H3+ 1 123.0229 0.27
123.0353 C6H4FN2+ 1 123.0353 -0.1
124.0182 C9H2N+ 1 124.0182 0.2
125.0197 C7H3F2+ 1 125.0197 0.06
126.0275 C7H4F2+ 1 126.0276 -0.54
126.0338 C9H4N+ 1 126.0338 -0.44
126.0465 C10H6+ 1 126.0464 0.54
127.0416 C9H5N+ 1 127.0417 -0.79
128.0494 C9H6N+ 1 128.0495 -0.9
129.0446 C8H5N2+ 1 129.0447 -0.73
130.04 C7H4N3+ 1 130.04 0.05
131.0292 C9H4F+ 1 131.0292 0.12
131.0491 C9H7O+ 1 131.0491 0.07
132.0372 C9H5F+ 1 132.037 1.67
132.0441 C8H6NO+ 1 132.0444 -2.2
132.057 C9H8O+ 1 132.057 0.1
133.0448 C9H6F+ 1 133.0448 0.11
134.0399 C8H5FN+ 1 134.0401 -1
134.0602 C8H8NO+ 1 134.06 0.97
137.0198 C8H3F2+ 1 137.0197 0.27
138.0275 C8H4F2+ 1 138.0276 -0.42
138.0337 C10H4N+ 1 138.0338 -0.76
139.0417 C10H5N+ 1 139.0417 0.43
140.0495 C10H6N+ 1 140.0495 0.03
141.0259 C6H3F2N2+ 1 141.0259 -0.08
141.0448 C9H5N2+ 1 141.0447 0.89
141.0573 C10H7N+ 1 141.0573 -0.29
142.0214 C10H3F+ 1 142.0213 0.64
142.0288 C9H4NO+ 1 142.0287 0.14
142.0463 C7H6F2N+ 1 142.0463 -0.16
142.0525 C9H6N2+ 1 142.0525 -0.35
143.0105 C7H2F3+ 1 143.0103 1.53
143.0292 C10H4F+ 1 143.0292 0.46
144.0244 C9H3FN+ 1 144.0244 -0.03
144.0371 C10H5F+ 1 144.037 0.56
144.0443 C9H6NO+ 1 144.0444 -0.42
145.026 C7H4F3+ 1 145.026 0.2
146.0603 C9H8NO+ 1 146.06 1.71
147.0105 C11HN+ 1 147.0104 0.88
147.0353 C8H4FN2+ 1 147.0353 0.12
148.0181 C11H2N+ 1 148.0182 -0.78
148.0305 C12H4+ 1 148.0308 -1.5
149.0199 C9H3F2+ 1 149.0197 1.32
150.015 C8H2F2N+ 1 150.015 0.25
150.0339 C11H4N+ 1 150.0338 0.43
151.0289 C10H3N2+ 1 151.0291 -1.02
151.0355 C9H5F2+ 1 151.0354 0.58
151.0417 C11H5N+ 1 151.0417 0.46
152.0495 C11H6N+ 1 152.0495 0.09
153.0447 C10H5N2+ 1 153.0447 -0.16
154.0399 C9H4N3+ 1 154.04 -0.35
156.0442 C10H6NO+ 1 156.0444 -1.35
157.0522 C10H7NO+ 1 157.0522 -0.16
158.0402 C10H5FN+ 1 158.0401 0.67
158.06 C10H8NO+ 1 158.06 -0.19
159.0478 C10H6FN+ 1 159.0479 -0.62
159.0552 C9H7N2O+ 1 159.0553 -0.81
160.037 C7H5F3N+ 1 160.0369 0.62
161.0196 C10H3F2+ 1 161.0197 -1.07
161.0394 C10H6FO+ 1 161.0397 -2.05
162.0275 C10H4F2+ 1 162.0276 -0.6
162.0346 C9H5FNO+ 1 162.035 -1.97
163.0228 C9H3F2N+ 1 163.0228 -0.23
163.0351 C10H5F2+ 1 163.0354 -1.67
164.0307 C9H4F2N+ 1 164.0306 0.23
164.043 C10H6F2+ 1 164.0432 -1.33
165.0261 C8H3F2N2+ 1 165.0259 1.15
165.0447 C11H5N2+ 1 165.0447 0.03
166.0526 C11H6N2+ 1 166.0525 0.24
167.0604 C11H7N2+ 1 167.0604 -0.09
168.0242 C11H3FN+ 1 168.0244 -0.97
168.0445 C11H6NO+ 1 168.0444 0.53
168.0682 C11H8N2+ 1 168.0682 0.24
169.0324 C11H4FN+ 1 169.0322 0.95
169.0393 C10H5N2O+ 1 169.0396 -2.18
170.0213 C8H3F3N+ 1 170.0212 0.23
170.0401 C11H5FN+ 1 170.0401 0.15
171.0359 C7H5F2N2O+ 2 171.0364 -3.25
171.0477 C11H6FN+ 1 171.0479 -1.05
172.0305 C9H3FN3+ 1 172.0306 -0.36
173.0507 C10H6FN2+ 1 173.051 -1.58
176.0308 C10H4F2N+ 1 176.0306 0.84
177.0446 C12H5N2+ 1 177.0447 -0.65
178.0398 C11H4N3+ 1 178.04 -0.86
179.0603 C12H7N2+ 1 179.0604 -0.14
182.0336 C10H5F3+ 1 182.0338 -1.24
182.0412 C9H6F2NO+ 1 182.0412 0.29
185.0709 C11H9N2O+ 1 185.0709 -0.16
186.0345 C11H5FNO+ 1 186.035 -2.73
186.0587 C11H7FN2+ 1 186.0588 -0.31
188.0506 C11H7FNO+ 1 188.0506 -0.31
189.0384 C11H5F2N+ 1 189.0385 -0.2
189.0464 C10H6FN2O+ 2 189.0459 2.82
190.0461 C11H6F2N+ 1 190.0463 -0.91
191.0415 C10H5F2N2+ 1 191.0415 0.05
195.0552 C12H7N2O+ 1 195.0553 -0.66
196.043 C12H5FN2+ 1 196.0431 -0.7
197.0509 C12H6FN2+ 1 197.051 -0.27
198.0461 C11H5FN3+ 1 198.0462 -0.72
206.0408 C11H6F2NO+ 1 206.0412 -2.12
208.0369 C11H5F3N+ 1 208.0369 0.34
215.0417 C12H5F2N2+ 2 215.0415 0.79
216.0489 C12H6F2N2+ 1 216.0494 -2.02
217.0571 C12H7F2N2+ 1 217.0572 -0.6
235.0479 C12H6F3N2+ 1 235.0478 0.73
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
50.0151 12231490 52
51.0041 6324027.5 27
51.0229 5790255 24
52.0182 1619803.8 6
52.0308 1431577.2 6
53.0022 7303144 31
53.0386 1157947.8 4
53.9975 1133914.5 4
55.0177 289663 1
56.0495 877627.4 3
57.0135 13252736 57
61.0072 1380274.4 5
62.0151 3057335.8 13
63.0229 12213094 52
64.0181 1151176.6 4
64.0307 1521073.5 6
65.0022 1106318.6 4
65.0386 5154567.5 22
66.0099 298037.2 1
66.0338 2932845.2 12
66.0464 1548451 6
67.0416 680936.5 2
68.9946 24909642 107
69.0135 4470339 19
71.0291 5506635 23
74.0151 48977472 210
75.004 59478912 256
75.0229 231899824 999
76.0181 9379126 40
76.0306 2426851.8 10
77.0021 975369 4
77.0132 336531.4 1
77.0196 948152.7 4
77.0385 3577970 15
78.0338 19409048 83
78.9978 285434.4 1
79.0178 2035711.5 8
79.0416 5454322.5 23
81.0135 8847493 38
82.0287 232612.2 1
83.0292 1854756 7
84.0369 346096.9 1
85.007 293750.8 1
86.0151 1106785.6 4
87.0229 6064315.5 26
88.0182 1504480.6 6
88.0307 16440728 70
89.0385 16834756 72
90.0339 1563512.2 6
90.0464 15514884 66
91.0416 1805010.9 7
92.0257 1065428.4 4
92.0368 689706.8 2
92.0495 866934.4 3
92.9947 1816221.9 7
93.0135 1838099.6 7
93.0335 1481459.8 6
93.0447 4012385.2 17
94.0213 850445.2 3
95.0103 7477212 32
95.0291 28255362 121
95.0492 3494097.5 15
96.0444 9081443 39
98.0151 2267013.5 9
99.0041 16647273 71
99.0229 7996716.5 34
100.0181 7291242 31
101.0022 1952504.6 8
101.0198 2009536.5 8
101.0385 401351.3 1
102.0338 3339016.5 14
103.0291 3117277 13
104.0495 1054408.4 4
105.0135 2160763.5 9
105.0448 2491740.8 10
107.0292 3854066.8 16
108.037 904819.1 3
111.0228 244803.2 1
111.0444 232850.5 1
111.0478 1528356.2 6
112.031 429166.4 1
113.0388 65249296 281
114.0279 2915937.2 12
114.0338 12294841 52
114.0464 25236648 108
115.0355 629586.6 2
115.0416 8761424 37
115.0543 8360944 36
116.0495 2151084.2 9
117.0135 3910862.5 16
117.0573 10047867 43
118.0287 251799.6 1
118.0412 4511082 19
118.0525 770335.2 3
119.0104 9227436 39
120.0205 1292530.9 5
120.0244 587970.8 2
120.0371 262908 1
120.0443 1253002 5
121.0397 1497234.4 6
122.0151 4557067 19
123.023 23552270 101
123.0353 63346100 272
124.0182 17217356 74
125.0197 38821016 167
126.0275 381649.3 1
126.0338 858810.9 3
126.0465 654622.2 2
127.0416 389003.2 1
128.0494 2766942 11
129.0446 3012945.5 12
130.04 4216718.5 18
131.0292 976545.8 4
131.0491 349791.6 1
132.0372 1450918 6
132.0441 1358258.4 5
132.057 9369507 40
133.0448 10297569 44
134.0399 1230936.4 5
134.0602 964385.8 4
137.0198 1016886.1 4
138.0275 1186597.5 5
138.0337 1625100.8 7
139.0417 3397306.2 14
140.0495 141230032 608
141.0259 1047491.6 4
141.0448 1965587.1 8
141.0573 11259077 48
142.0214 405183.3 1
142.0288 1007128.7 4
142.0463 1581271.6 6
142.0525 7623402.5 32
143.0105 1722242.8 7
143.0292 12257697 52
144.0244 1804685 7
144.0371 2169263.5 9
144.0443 830390.2 3
145.026 26965854 116
146.0603 254516.8 1
147.0105 301583.7 1
147.0353 1057093.8 4
148.0181 674354.6 2
148.0305 1055646.1 4
149.0199 284406.5 1
150.015 674385.2 2
150.0339 6344550.5 27
151.0289 742633.5 3
151.0355 786810.5 3
151.0417 1550850.6 6
152.0495 413179.9 1
153.0447 1068146.8 4
154.0399 1039545.2 4
156.0442 282619.5 1
157.0522 2745627 11
158.0402 4402825.5 18
158.06 1554971.1 6
159.0478 1185762.5 5
159.0552 2170325 9
160.037 392988.4 1
161.0196 364551.9 1
161.0394 2178161.2 9
162.0275 5097615 21
162.0346 962449 4
163.0228 916918.7 3
163.0351 1676649.6 7
164.0307 2207548.8 9
164.043 1573864.8 6
165.0261 254320.1 1
165.0447 2393023.5 10
166.0526 20662514 89
167.0604 14102512 60
168.0242 336889.7 1
168.0445 4459375.5 19
168.0682 6491148 27
169.0324 3540555.2 15
169.0393 353747.7 1
170.0213 1680373.5 7
170.0401 3097275 13
171.0359 1593936 6
171.0477 1568113.4 6
172.0305 2223874.5 9
173.0507 309134.8 1
176.0308 351354 1
177.0446 765842.4 3
178.0398 1535668.8 6
179.0603 408830.2 1
182.0336 3110065.5 13
182.0412 1376980.9 5
185.0709 853861.6 3
186.0345 238182.8 1
186.0587 1938993.4 8
188.0506 2229203.8 9
189.0384 5253430 22
189.0464 382302.5 1
190.0461 2027352.2 8
191.0415 1909511.5 8
195.0552 1189592.9 5
196.043 941267.9 4
197.0509 5540353.5 23
198.0461 405416 1
206.0408 415529.2 1
208.0369 291380.9 1
215.0417 2180188.5 9
216.0489 273421.7 1
217.0571 2651278.8 11
235.0479 429133.9 1
//
