ACCESSION: MSBNK-Eawag-EQ369156
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 12.9 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$SPLASH: splash10-004i-2930000000-038c8f35115d57e400ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
62.9888 CFO2- 1 62.9888 -0.33
66.0349 C4H4N- 1 66.0349 -0.04
67.0302 C3H3N2- 1 67.0302 -0.17
68.9958 CF3- 1 68.9958 0.32
73.0084 C6H- 1 73.0084 1.05
74.0037 C5N- 1 74.0036 1.45
76.0193 C5H2N- 1 76.0193 0.23
91.0302 C5H3N2- 1 91.0302 -0.13
93.0458 C5H5N2- 1 93.0458 -0.45
98.0035 C7N- 1 98.0036 -1.05
100.0193 C7H2N- 1 100.0193 0.27
102.0349 C7H4N- 1 102.0349 0.27
103.0302 C6H3N2- 1 103.0302 0.57
120.0256 C7H3FN- 1 120.0255 1.24
126.0348 C9H4N- 1 126.0349 -0.74
127.0302 C8H3N2- 1 127.0302 0.46
141.046 C9H5N2- 1 141.0458 0.91
142.0535 C9H6N2- 1 142.0536 -0.82
143.0112 C7H2F3- 1 143.0114 -1.39
144.0256 C9H3FN- 1 144.0255 0.69
145.0266 C7H4F3- 1 145.0271 -2.95
150.0349 C11H4N- 1 150.0349 -0.02
151.0302 C10H3N2- 1 151.0302 0.39
153.0459 C10H5N2- 1 153.0458 0.32
155.0377 C10H5NO- 1 155.0377 0.05
156.0326 C9H4N2O- 1 156.0329 -2.06
160.038 C7H5F3N- 1 160.038 0.02
165.0458 C11H5N2- 1 165.0458 -0.37
166.0536 C11H6N2- 1 166.0536 -0.22
167.0615 C11H7N2- 1 167.0615 -0.07
168.0254 C11H3FN- 1 168.0255 -0.72
169.0207 C10H2FN2- 1 169.0207 -0.47
169.0405 C10H5N2O- 1 169.0407 -1.63
170.0412 C11H5FN- 1 170.0412 0.05
171.0365 C10H4FN2- 1 171.0364 0.29
173.0284 C10H4FNO- 1 173.0282 0.75
175.0301 C12H3N2- 1 175.0302 -0.18
176.0379 C12H4N2- 1 176.038 -0.44
177.0459 C12H5N2- 1 177.0458 0.22
180.033 C11H4N2O- 1 180.0329 0.55
181.017 C11H3NO2- 1 181.0169 0.51
182.0483 C11H6N2O- 1 182.0486 -1.33
184.0377 C9H5F3N- 1 184.038 -1.45
184.0446 C11H5FN2- 2 184.0442 2.2
185.0331 C8H4F3N2- 1 185.0332 -0.74
189.0269 C10H3F2N2- 1 189.027 -0.52
189.0396 C11H5F2N- 1 189.0396 0.03
190.0475 C11H6F2N- 1 190.0474 0.79
191.0428 C10H5F2N2- 2 191.0426 1.06
195.0364 C12H4FN2- 1 195.0364 -0.1
196.0443 C12H5FN2- 1 196.0442 0.48
197.052 C12H6FN2- 1 197.052 -0.05
198.0412 C9H5F3N2- 1 198.041 0.8
200.0391 C11H5FN2O- 1 200.0391 -0.05
201.023 C11H4FNO2- 1 201.0232 -0.62
201.0467 C11H6FN2O- 1 201.047 -1.27
208.0279 C12H4N2O2- 1 208.0278 0.36
208.038 C11H5F3N- 1 208.038 0.45
208.0579 C11H8F2NO- 1 208.0579 -0.45
209.0332 C10H4F3N2- 1 209.0332 -0.22
210.0535 C11H7F3N- 1 210.0536 -0.42
213.0477 C12H6FN2O- 2 213.047 3.59
214.0351 C12H4F2N2- 2 214.0348 1.34
215.0426 C12H5F2N2- 1 215.0426 0.05
216.0504 C12H6F2N2- 1 216.0505 -0.06
217.0584 C12H7F2N2- 2 217.0583 0.51
222.0413 C11H5F3N2- 1 222.041 1.39
223.0496 C11H6F3N2- 1 223.0489 3.11
227.0258 C12H4FN2O2- 1 227.0262 -1.93
228.0341 C12H5FN2O2- 1 228.0341 0.24
233.0329 C12H4F3N2- 1 233.0332 -1.4
234.0409 C12H5F3N2- 1 234.041 -0.69
235.0489 C12H6F3N2- 1 235.0489 0.19
237.0643 C12H8F3N2- 1 237.0645 -0.7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
50.0035 653837.1 15
62.9888 550787.8 12
66.0349 1810799.1 41
67.0302 59730.5 1
68.9958 2038443.6 46
73.0084 1467689.6 33
74.0037 367202.9 8
76.0193 77350.9 1
91.0302 2900170.8 66
93.0458 12109199 277
98.0035 174377.1 4
100.0193 79094.3 1
102.0349 199706.9 4
103.0302 169636.2 3
120.0256 266421.9 6
126.0348 188845.7 4
127.0302 166614.9 3
141.046 215956.7 4
142.0535 370667.5 8
143.0112 142559.3 3
144.0256 250488.8 5
145.0266 59140.5 1
150.0349 2517895.8 57
151.0302 653264.8 14
153.0459 46214.5 1
155.0377 765862.4 17
156.0326 59983.5 1
160.038 2020856.2 46
165.0458 418579.6 9
166.0536 1172349.6 26
167.0615 2468535.5 56
168.0254 89372.1 2
169.0207 313557.8 7
169.0405 291653.1 6
170.0412 1902926 43
171.0365 327622.6 7
173.0284 92319.6 2
175.0301 4287605.5 98
176.0379 1038872 23
177.0459 43519344 999
180.033 917654.4 21
181.017 161196.4 3
182.0483 710580.5 16
184.0377 275250 6
184.0446 138749.6 3
185.0331 149093.6 3
189.0269 97607.8 2
189.0396 611024.1 14
190.0475 613522.2 14
191.0428 45121.1 1
195.0364 20484080 470
196.0443 855196.9 19
197.052 2592004.5 59
198.0412 80738 1
200.0391 1838349.4 42
201.023 185869.8 4
201.0467 300350.5 6
208.0279 725059.9 16
208.038 414129.5 9
208.0579 97333.8 2
209.0332 653987.4 15
210.0535 439702.7 10
213.0477 61543.9 1
214.0351 262984.1 6
215.0426 2656094 60
216.0504 7011876 160
217.0584 322200.5 7
222.0413 61445.1 1
223.0496 147871.8 3
227.0258 175769.8 4
228.0341 3235132 74
233.0329 84580.8 1
234.0409 56242.5 1
235.0489 20862514 478
237.0643 549572.4 12
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