ACCESSION: MSBNK-Eawag-EQ302153
RECORD_TITLE: Flufenamic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3021

CH$NAME: Flufenamic acid
CH$NAME: Arlef
CH$NAME: 2-[3-(trifluoromethyl)anilino]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₀F₃NO₂
CH$EXACT_MASS: 281.06636
CH$SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
CH$LINK: CAS 530-78-9
CH$LINK: CHEBI 42638
CH$LINK: KEGG C13038
CH$LINK: PUBCHEM CID:3371
CH$LINK: INCHIKEY LPEPZBJOKDYZAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3254
CH$LINK: COMPTOX DTXSID7023063

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 14.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 280.0591
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-000i-0190000000-e11b32a1bfb7e88f90d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 -0.33
  68.9957 CF3- 1 68.9958 -0.26
  160.038 C7H5F3N- 1 160.038 0.14
  166.0662 C12H8N- 1 166.0662 -0.02
  176.0505 C13H6N- 1 176.0506 -0.3
  179.0376 C12H5NO- 1 179.0377 -0.18
  181.0535 C12H7NO- 1 181.0533 0.87
  194.041 C13H5FN- 1 194.0412 -0.73
  196.0568 C13H7FN- 1 196.0568 -0.11
  199.044 C12H6FNO- 1 199.0439 0.35
  200.0519 C12H7FNO- 2 200.0517 0.77
  207.0326 C13H5NO2- 1 207.0326 0.3
  215.0553 C13H7F2N- 2 215.0552 0.35
  216.063 C13H8F2N- 1 216.063 -0.09
  227.0389 C13H6FNO2- 1 227.0388 0.59
  234.0538 C13H7F3N- 1 234.0536 0.82
  236.0693 C13H9F3N- 1 236.0693 -0.03
  248.0527 C13H8F2NO2- 1 248.0529 -0.52
  280.0596 C14H9F3NO2- 1 280.0591 1.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.9888 1529879.6 4
  68.9957 1884162.9 6
  160.038 2050218.9 6
  166.0662 3886394.5 12
  176.0505 53430077.2 171
  179.0376 2471408.6 7
  181.0535 3706397.9 11
  194.041 504791.8 1
  196.0568 17226644.3 55
  199.044 5031955.3 16
  200.0519 1365677.5 4
  207.0326 3337462.3 10
  215.0553 19949626.2 64
  216.063 28528511 91
  227.0389 9698609.6 31
  234.0538 41355472.5 133
  236.0693 310433673.6 999
  248.0527 1534232.3 4
  280.0596 631208.9 2
//