ACCESSION: MSBNK-Eawag-EQ369158
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 12.9 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$SPLASH: splash10-0g6u-9700000000-a47c140f0903976ebc7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  64.0193 C4H2N- 1 64.0193 0.9
  66.0349 C4H4N- 1 66.0349 -0.04
  66.9989 C4F- 1 66.999 -1.52
  68.9958 CF3- 1 68.9958 0.03
  72.0005 C6- 1 72.0005 -0.12
  73.0084 C6H- 1 73.0084 1.05
  74.0037 C5N- 1 74.0036 1.05
  76.0192 C5H2N- 1 76.0193 -0.69
  89.0145 C5HN2- 1 89.0145 -0.24
  90.0348 C6H4N- 1 90.0349 -1.25
  91.0302 C5H3N2- 1 91.0302 -0.24
  93.0458 C5H5N2- 1 93.0458 -0.34
  96.0005 C8- 1 96.0005 -0.71
  97.0083 C8H- 1 97.0084 -0.86
  98.0036 C7N- 1 98.0036 -0.54
  99.0115 C7HN- 1 99.0114 0.63
  100.0192 C7H2N- 1 100.0193 -0.63
  102.0349 C7H4N- 1 102.0349 -0.61
  103.03 C6H3N2- 1 103.0302 -1.76
  114.0349 C8H4N- 1 114.0349 -0.02
  115.03 C7H3N2- 1 115.0302 -1.49
  116.9957 C5F3- 1 116.9958 -0.24
  118.0099 C7HFN- 1 118.0099 0.25
  120.0255 C7H3FN- 1 120.0255 -0.42
  121.0082 C10H- 1 121.0084 -1.1
  122.0037 C9N- 1 122.0036 0.39
  123.024 C10H3- 1 123.024 0.05
  124.0194 C9H2N- 1 124.0193 0.62
  127.0301 C8H3N2- 1 127.0302 -0.49
  138.0349 C10H4N- 1 138.0349 -0.16
  139.03 C9H3N2- 1 139.0302 -0.88
  140.0507 C10H6N- 1 140.0506 1.27
  141.0459 C9H5N2- 1 141.0458 0.34
  147.0115 C11HN- 1 147.0114 0.15
  148.0192 C11H2N- 1 148.0193 -0.15
  149.0148 C10HN2- 1 149.0145 1.73
  149.027 C11H3N- 1 149.0271 -0.52
  150.0349 C11H4N- 1 150.0349 -0.02
  151.0299 C10H3N2- 1 151.0302 -1.8
  160.0379 C7H5F3N- 1 160.038 -0.55
  163.0299 C11H3N2- 1 163.0302 -1.54
  165.0457 C11H5N2- 1 165.0458 -0.43
  166.0535 C11H6N2- 1 166.0536 -0.82
  167.0615 C11H7N2- 1 167.0615 -0.07
  169.0205 C10H2FN2- 1 169.0207 -1.6
  174.0222 C12H2N2- 1 174.0223 -1.13
  175.0301 C12H3N2- 1 175.0302 -0.35
  176.0377 C12H4N2- 1 176.038 -1.63
  177.0455 C12H5N2- 1 177.0458 -1.65
  194.0279 C12H3FN2- 1 194.0286 -3.32
  195.0362 C12H4FN2- 1 195.0364 -0.87
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  50.0036 3236927 568
  64.0193 258098.2 45
  66.0349 2465315 432
  66.9989 137540.4 24
  68.9958 541846.3 95
  72.0005 220469.7 38
  73.0084 3274564.2 574
  74.0037 2815280.8 494
  76.0192 65689.7 11
  89.0145 189016.7 33
  90.0348 221251.8 38
  91.0302 1257570.9 220
  93.0458 3012383.2 528
  96.0005 38711.5 6
  97.0083 783350.8 137
  98.0036 2965844.8 520
  99.0115 40060.9 7
  100.0192 504535.9 88
  102.0349 233506.3 41
  103.03 45297.9 7
  114.0349 1253942.8 220
  115.03 158055.9 27
  116.9957 42796.2 7
  118.0099 35522.9 6
  120.0255 266004.6 46
  121.0082 292766 51
  122.0037 559338.2 98
  123.024 33668.7 5
  124.0194 381512.2 66
  127.0301 187956.1 33
  138.0349 460793.2 80
  139.03 242373.1 42
  140.0507 33135.8 5
  141.0459 215801.3 37
  147.0115 31913.1 5
  148.0192 576894.1 101
  149.0148 258185.7 45
  149.027 61946.9 10
  150.0349 242044 42
  151.0299 227362.8 39
  160.0379 68756.1 12
  163.0299 65965.3 11
  165.0457 3455419.5 606
  166.0535 241671.4 42
  167.0615 59187.7 10
  169.0205 152820.8 26
  174.0222 203102.6 35
  175.0301 5689373.5 999
  176.0377 225686.1 39
  177.0455 181045.7 31
  194.0279 52274.3 9
  195.0362 377086 66
//