ACCESSION: MSBNK-Eawag-EQ369154
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-0490000000-b0e41ea5dbccc5a0b0f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 -0.33
  66.0349 C4H4N- 1 66.0349 -0.04
  68.9958 CF3- 1 68.9958 0.17
  76.0193 C5H2N- 1 76.0193 0.49
  91.0302 C5H3N2- 1 91.0302 -0.02
  93.0458 C5H5N2- 1 93.0458 -0.56
  145.0274 C7H4F3- 1 145.0271 2.15
  150.035 C11H4N- 1 150.0349 0.78
  155.0375 C10H5NO- 1 155.0377 -0.79
  159.0429 C8H6F3- 1 159.0427 1.52
  160.0379 C7H5F3N- 1 160.038 -0.05
  167.0614 C11H7N2- 1 167.0615 -0.37
  170.0411 C11H5FN- 1 170.0412 -0.12
  176.0381 C12H4N2- 1 176.038 0.36
  177.0459 C12H5N2- 1 177.0458 0.22
  180.033 C11H4N2O- 1 180.0329 0.38
  181.0411 C11H5N2O- 2 181.0407 1.73
  182.0484 C11H6N2O- 1 182.0486 -0.72
  184.0377 C9H5F3N- 1 184.038 -1.62
  184.0446 C11H5FN2- 2 184.0442 2.15
  185.0334 C8H4F3N2- 1 185.0332 0.83
  189.0398 C11H5F2N- 2 189.0396 1.09
  190.0474 C11H6F2N- 1 190.0474 0
  195.0362 C12H4FN2- 1 195.0364 -1.18
  196.0444 C12H5FN2- 2 196.0442 0.94
  197.052 C12H6FN2- 1 197.052 -0.05
  200.0391 C11H5FN2O- 1 200.0391 -0.05
  201.047 C11H6FN2O- 1 201.047 -0.02
  208.0281 C12H4N2O2- 1 208.0278 1.32
  208.0379 C11H5F3N- 1 208.038 -0.08
  208.0578 C11H8F2NO- 1 208.0579 -0.79
  209.0332 C10H4F3N2- 1 209.0332 -0.13
  210.0536 C11H7F3N- 1 210.0536 0.11
  213.047 C12H6FN2O- 1 213.047 0.03
  215.0429 C12H5F2N2- 2 215.0426 1.31
  216.0504 C12H6F2N2- 1 216.0505 -0.15
  217.0583 C12H7F2N2- 1 217.0583 -0.08
  222.0412 C11H5F3N2- 1 222.041 0.98
  223.0488 C11H6F3N2- 1 223.0489 -0.3
  228.0341 C12H5FN2O2- 1 228.0341 0.24
  235.049 C12H6F3N2- 1 235.0489 0.44
  237.0646 C12H8F3N2- 1 237.0645 0.35
  249.0482 C12H7F2N2O2- 1 249.0481 0.53
  253.0593 C12H8F3N2O- 1 253.0594 -0.28
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  62.9888 972363.6 14
  66.0349 83487.4 1
  68.9958 2721574.5 39
  76.0193 87742.4 1
  91.0302 643062.4 9
  93.0458 1421383.4 20
  145.0274 85470.7 1
  150.035 313853.2 4
  155.0375 213648.2 3
  159.0429 69488.9 1
  160.0379 902510.2 13
  167.0614 2537030.8 36
  170.0411 785116.6 11
  176.0381 88810.5 1
  177.0459 56104408 811
  180.033 1058569.6 15
  181.0411 87216.6 1
  182.0484 2931261.5 42
  184.0377 379715.9 5
  184.0446 254675.6 3
  185.0334 78219.3 1
  189.0398 347502.1 5
  190.0474 3321720.2 48
  195.0362 1102716.8 15
  196.0444 247927.2 3
  197.052 21711560 314
  200.0391 4620397.5 66
  201.047 803344.2 11
  208.0281 1538114.8 22
  208.0379 286989.8 4
  208.0578 266082.4 3
  209.0332 783188.9 11
  210.0536 8918187 129
  213.047 90974.5 1
  215.0429 614294 8
  216.0504 17419438 251
  217.0583 14223201 205
  222.0412 372528.8 5
  223.0488 189642.9 2
  228.0341 6739792.5 97
  235.049 56039404 810
  237.0646 69060840 999
  249.0482 169401.3 2
  253.0593 345168.1 4
//