ACCESSION: MSBNK-Eawag-EQ369155
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 12.9 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$SPLASH: splash10-004r-1980000000-1096f092d7eef8500782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.65
  62.9888 CFO2- 1 62.9888 -0.18
  66.0349 C4H4N- 1 66.0349 -0.65
  68.9958 CF3- 1 68.9958 0.46
  73.0084 C6H- 1 73.0084 1.05
  91.0302 C5H3N2- 1 91.0302 0.09
  93.0458 C5H5N2- 1 93.0458 -0.66
  126.0348 C9H4N- 1 126.0349 -1.37
  143.0113 C7H2F3- 1 143.0114 -0.76
  145.0269 C7H4F3- 1 145.0271 -0.75
  150.0348 C11H4N- 1 150.0349 -0.55
  153.0461 C10H5N2- 1 153.0458 1.62
  155.0377 C10H5NO- 1 155.0377 0.24
  156.0331 C9H4N2O- 1 156.0329 1.47
  160.038 C7H5F3N- 1 160.038 0.02
  165.0455 C11H5N2- 1 165.0458 -1.89
  166.0535 C11H6N2- 1 166.0536 -0.94
  167.0615 C11H7N2- 1 167.0615 -0.07
  170.0411 C11H5FN- 1 170.0412 -0.01
  171.0364 C10H4FN2- 1 171.0364 0.23
  175.0301 C12H3N2- 1 175.0302 -0.3
  176.0379 C12H4N2- 1 176.038 -0.27
  177.0459 C12H5N2- 1 177.0458 0.16
  180.0329 C11H4N2O- 1 180.0329 0.1
  181.0171 C11H3NO2- 1 181.0169 1.18
  182.0484 C11H6N2O- 1 182.0486 -0.67
  184.0378 C9H5F3N- 1 184.038 -0.96
  184.0445 C11H5FN2- 2 184.0442 1.55
  185.0336 C8H4F3N2- 1 185.0332 2.24
  189.0395 C11H5F2N- 1 189.0396 -0.34
  190.0474 C11H6F2N- 1 190.0474 -0.1
  195.0363 C12H4FN2- 1 195.0364 -0.41
  196.0441 C12H5FN2- 1 196.0442 -0.48
  197.052 C12H6FN2- 1 197.052 -0.05
  198.0415 C9H5F3N2- 1 198.041 2.42
  200.0391 C11H5FN2O- 1 200.0391 -0.35
  201.0234 C11H4FNO2- 1 201.0232 1.27
  201.0469 C11H6FN2O- 1 201.047 -0.42
  208.0278 C12H4N2O2- 1 208.0278 -0.22
  208.0379 C11H5F3N- 1 208.038 -0.08
  208.0573 C11H8F2NO- 1 208.0579 -3.14
  209.0332 C10H4F3N2- 1 209.0332 0.02
  210.0536 C11H7F3N- 1 210.0536 0.11
  214.0348 C12H4F2N2- 1 214.0348 -0.25
  215.0427 C12H5F2N2- 2 215.0426 0.47
  216.0504 C12H6F2N2- 1 216.0505 -0.2
  217.0582 C12H7F2N2- 1 217.0583 -0.22
  222.041 C11H5F3N2- 1 222.041 -0.1
  223.0486 C11H6F3N2- 1 223.0489 -0.97
  227.0265 C12H4FN2O2- 1 227.0262 1.19
  228.0341 C12H5FN2O2- 1 228.0341 0.2
  234.0409 C12H5F3N2- 1 234.041 -0.43
  235.0489 C12H6F3N2- 1 235.0489 0.31
  237.0645 C12H8F3N2- 1 237.0645 -0.11
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0035 186952.2 2
  62.9888 871703.9 12
  66.0349 534101.2 7
  68.9958 2724842.2 40
  73.0084 368989.2 5
  91.0302 1649270 24
  93.0458 6305163 92
  126.0348 171731.4 2
  143.0113 85335.8 1
  145.0269 187240.4 2
  150.0348 1399464.6 20
  153.0461 73138.3 1
  155.0377 801930.2 11
  156.0331 82442 1
  160.038 2022235.6 29
  165.0455 74891.3 1
  166.0535 323785.7 4
  167.0615 2924961.8 43
  170.0411 2385833.2 35
  171.0364 246326.2 3
  175.0301 521346.6 7
  176.0379 239673.1 3
  177.0459 67803408 999
  180.0329 1256843.5 18
  181.0171 78390.2 1
  182.0484 2339647.5 34
  184.0378 506898.3 7
  184.0445 275800.2 4
  185.0336 86253 1
  189.0395 886463.4 13
  190.0474 2473190.8 36
  195.0363 8890519 130
  196.0441 669616.2 9
  197.052 9573529 141
  198.0415 68467.6 1
  200.0391 4157037.8 61
  201.0234 175258.9 2
  201.0469 881457.8 12
  208.0278 1553064.8 22
  208.0379 619708.2 9
  208.0573 172128.4 2
  209.0332 929269.7 13
  210.0536 3284859 48
  214.0348 89428.7 1
  215.0427 2778877.2 40
  216.0504 17339756 255
  217.0582 3216912.2 47
  222.041 224671.2 3
  223.0486 159965.6 2
  227.0265 70267.5 1
  228.0341 6481625.5 95
  234.0409 69371 1
  235.0489 50356640 741
  237.0645 8594424 126
//