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MassBank Record: MSBNK-Eawag-EQ302152

Flufenamic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ302152
RECORD_TITLE: Flufenamic acid; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-0090000000-9d81e18649951a7eaa15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.32
  166.0663 C12H8N- 1 166.0662 0.22
  176.0505 C13H6N- 1 176.0506 -0.24
  196.0569 C13H7FN- 1 196.0568 0.45
  199.0441 C12H6FNO- 2 199.0439 1
  207.0328 C13H5NO2- 1 207.0326 1.22
  215.0553 C13H7F2N- 2 215.0552 0.35
  216.0631 C13H8F2N- 1 216.063 0.28
  227.0392 C13H6FNO2- 1 227.0388 1.74
  234.0538 C13H7F3N- 1 234.0536 0.69
  236.0693 C13H9F3N- 1 236.0693 0.18
  248.0529 C13H8F2NO2- 1 248.0529 0.05
  280.0591 C14H9F3NO2- 1 280.0591 0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.9958 527804.2 1
  166.0663 527585.9 1
  176.0505 7318207.5 15
  196.0569 4621891.4 9
  199.0441 760942.3 1
  207.0328 560519.4 1
  215.0553 3509265.7 7
  216.0631 26087414.9 55
  227.0392 1751742.4 3
  234.0538 9174990.6 19
  236.0693 466148942.3 999
  248.0529 2655148.9 5
  280.0591 49191282 105
//

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