ACCESSION: MSBNK-Eawag-EQ369157
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 281.0538
MS$FOCUSED_ION: PRECURSOR_M/Z 281.0543
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$SPLASH: splash10-004l-4900000000-c2e52373f3300219b388
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
64.0192 C4H2N- 1 64.0193 -0.82
66.0349 C4H4N- 1 66.0349 0.11
67.0302 C3H3N2- 1 67.0302 0.72
68.9958 CF3- 1 68.9958 0.32
72.0006 C6- 1 72.0005 0.85
73.0084 C6H- 1 73.0084 1.05
74.0037 C5N- 1 74.0036 1.05
76.0193 C5H2N- 1 76.0193 0.62
90.035 C6H4N- 1 90.0349 0.86
91.0302 C5H3N2- 1 91.0302 -0.13
93.0458 C5H5N2- 1 93.0458 -0.34
97.0082 C8H- 1 97.0084 -1.58
98.0036 C7N- 1 98.0036 -0.64
99.0115 C7HN- 1 99.0114 0.53
100.0192 C7H2N- 1 100.0193 -1.03
102.0348 C7H4N- 1 102.0349 -0.91
103.0302 C6H3N2- 1 103.0302 -0.02
114.035 C8H4N- 1 114.0349 0.33
115.0302 C7H3N2- 1 115.0302 0.68
116.9959 C5F3- 1 116.9958 0.78
118.0099 C7HFN- 1 118.0099 0.25
120.0255 C7H3FN- 1 120.0255 0.08
121.0084 C10H- 1 121.0084 0.3
122.0036 C9N- 1 122.0036 -0.19
123.0238 C10H3- 1 123.024 -1.66
124.0192 C9H2N- 1 124.0193 -0.67
126.035 C9H4N- 1 126.0349 0.45
127.0302 C8H3N2- 1 127.0302 0.62
139.0302 C9H3N2- 1 139.0302 0.06
140.0506 C10H6N- 1 140.0506 0.05
141.0459 C9H5N2- 1 141.0458 0.2
142.0535 C9H6N2- 1 142.0536 -0.82
144.0255 C9H3FN- 1 144.0255 -0.08
148.0193 C11H2N- 1 148.0193 0.39
149.0147 C10HN2- 1 149.0145 1.53
149.0271 C11H3N- 1 149.0271 -0.19
150.0349 C11H4N- 1 150.0349 -0.02
151.0302 C10H3N2- 1 151.0302 0.19
155.0382 C10H5NO- 2 155.0377 3.6
160.038 C7H5F3N- 1 160.038 0.33
165.0458 C11H5N2- 1 165.0458 -0.19
166.0536 C11H6N2- 1 166.0536 -0.04
167.0615 C11H7N2- 1 167.0615 0.29
168.0256 C11H3FN- 1 168.0255 0.35
169.0208 C10H2FN2- 1 169.0207 0.59
169.0408 C10H5N2O- 1 169.0407 0.08
170.0413 C11H5FN- 1 170.0412 0.82
171.0365 C10H4FN2- 1 171.0364 0.41
174.0222 C12H2N2- 1 174.0223 -1.02
175.0301 C12H3N2- 1 175.0302 -0.35
176.0379 C12H4N2- 1 176.038 -0.32
177.0458 C12H5N2- 1 177.0458 -0.35
180.0329 C11H4N2O- 1 180.0329 0.05
182.0489 C11H6N2O- 2 182.0486 1.86
184.0372 C9H5F3N- 1 184.038 -4.12
185.0334 C8H4F3N2- 1 185.0332 1.05
189.0271 C10H3F2N2- 1 189.027 0.49
189.04 C11H5F2N- 2 189.0396 2.31
194.0284 C12H3FN2- 1 194.0286 -0.75
195.0363 C12H4FN2- 1 195.0364 -0.36
196.044 C12H5FN2- 1 196.0442 -0.94
197.0526 C12H6FN2- 2 197.052 2.89
200.0393 C11H5FN2O- 2 200.0391 0.85
209.033 C10H4F3N2- 1 209.0332 -0.84
214.0346 C12H4F2N2- 1 214.0348 -0.95
215.0424 C12H5F2N2- 1 215.0426 -0.97
216.0503 C12H6F2N2- 1 216.0505 -0.66
228.0341 C12H5FN2O2- 1 228.0341 0.11
233.0335 C12H4F3N2- 1 233.0332 1.09
235.0489 C12H6F3N2- 1 235.0489 0.4
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0035 2119138.5 140
64.0192 160117.9 10
66.0349 3322510 219
67.0302 35089.9 2
68.9958 1186936.4 78
72.0006 36173.7 2
73.0084 2864814.2 189
74.0037 1537226.9 101
76.0193 84755.4 5
90.035 70247.2 4
91.0302 2357382.5 155
93.0458 9493769 627
97.0082 505421.9 33
98.0036 1616787.4 106
99.0115 65244.7 4
100.0192 580336.8 38
102.0348 570218.2 37
103.0302 302359.2 19
114.035 292936.1 19
115.0302 68531.8 4
116.9959 39240.2 2
118.0099 52793.2 3
120.0255 879286.5 58
121.0084 72790.2 4
122.0036 142184.7 9
123.0238 48754.1 3
124.0192 274318.8 18
126.035 83659.3 5
127.0302 314861.3 20
139.0302 149694.6 9
140.0506 43772.1 2
141.0459 420091.2 27
142.0535 406521.9 26
144.0255 186239.9 12
148.0193 343051.1 22
149.0147 272514.7 18
149.0271 152513.7 10
150.0349 1904520.1 125
151.0302 668839.4 44
155.0382 45522.5 3
160.038 890417.8 58
165.0458 3226250.5 213
166.0536 1627120.4 107
167.0615 780253.8 51
168.0256 166429.5 11
169.0208 295394.3 19
169.0408 445561.3 29
170.0413 277516 18
171.0365 43342.6 2
174.0222 46193.1 3
175.0301 15109709 999
176.0379 1402293.6 92
177.0458 5719931 378
180.0329 265365.8 17
182.0489 76150.8 5
184.0372 49056.3 3
185.0334 37072.2 2
189.0271 41200.4 2
189.04 56793.9 3
194.0284 162642.6 10
195.0363 7704197 509
196.044 239673.2 15
197.0526 46386.3 3
200.0393 79382.6 5
209.033 75456.5 4
214.0346 154940.4 10
215.0424 278283.7 18
216.0503 265948.9 17
228.0341 89939.3 5
233.0335 31177.5 2
235.0489 935626.4 61
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