ACCESSION: MSBNK-Eawag-EQ369159
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-00dj-9200000000-4a59d785457835ab936e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  64.0193 C4H2N- 1 64.0193 -0.2
  66.0349 C4H4N- 1 66.0349 0.26
  66.9989 C4F- 1 66.999 -0.62
  68.9958 CF3- 1 68.9958 -0.12
  72.0007 C6- 1 72.0005 1.69
  73.0084 C6H- 1 73.0084 1.05
  74.0037 C5N- 1 74.0036 1.32
  76.0193 C5H2N- 1 76.0193 -0.17
  89.0146 C5HN2- 1 89.0145 0.88
  90.035 C6H4N- 1 90.0349 0.86
  91.0302 C5H3N2- 1 91.0302 0.09
  93.0457 C5H5N2- 1 93.0458 -0.88
  96.0005 C8- 1 96.0005 -0.82
  97.0083 C8H- 1 97.0084 -0.45
  98.0036 C7N- 1 98.0036 -0.43
  100.0192 C7H2N- 1 100.0193 -0.43
  114.0349 C8H4N- 1 114.0349 0.15
  115.0301 C7H3N2- 1 115.0302 -0.28
  116.9958 C5F3- 1 116.9958 0.36
  121.0084 C10H- 1 121.0084 0.63
  122.0036 C9N- 1 122.0036 -0.19
  124.019 C9H2N- 1 124.0193 -2.44
  138.0348 C10H4N- 1 138.0349 -1.18
  139.0302 C9H3N2- 1 139.0302 0.06
  141.0461 C9H5N2- 1 141.0458 1.97
  147.0112 C11HN- 1 147.0114 -1.82
  148.0194 C11H2N- 1 148.0193 0.86
  163.0304 C11H3N2- 1 163.0302 1.46
  165.0458 C11H5N2- 1 165.0458 -0.25
  174.0221 C12H2N2- 1 174.0223 -1.19
  175.0301 C12H3N2- 1 175.0302 -0.47
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.0036 2749899.5 964
  64.0193 357456.6 125
  66.0349 1061755.6 372
  66.9989 45893.6 16
  68.9958 243876.4 85
  72.0007 528813.6 185
  73.0084 2848998 999
  74.0037 2054441.9 720
  76.0193 46933.3 16
  89.0146 141032.7 49
  90.035 80958.7 28
  91.0302 483471.2 169
  93.0457 631304.8 221
  96.0005 73097.3 25
  97.0083 814498 285
  98.0036 2534644.8 888
  100.0192 162293.7 56
  114.0349 1127449.4 395
  115.0301 61397.6 21
  116.9958 34257.8 12
  121.0084 316669.6 111
  122.0036 697776.2 244
  124.019 78645.8 27
  138.0348 362184.2 126
  139.0302 172839.9 60
  141.0461 37748 13
  147.0112 48549.4 17
  148.0194 203759.4 71
  163.0304 58243 20
  165.0458 758695.8 266
  174.0221 45197.1 15
  175.0301 573547.6 201
//