ACCESSION: MSBNK-Eawag-EQ302104
RECORD_TITLE: Flufenamic acid; LC-ESI-QFT; MS2; CE: 60; 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 POSITIVE
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 14.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0736
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$SPLASH: splash10-03di-0090000000-5199ecc47f2a1651423c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0648 C12H8N+ 1 166.0651 -1.84
  167.0728 C12H9N+ 1 167.073 -0.6
  195.0678 C13H9NO+ 1 195.0679 -0.44
  196.0556 C13H7FN+ 1 196.0557 -0.68
  196.0754 C13H10NO+ 1 196.0757 -1.33
  197.0636 C13H8FN+ 1 197.0635 0.16
  214.0663 C13H9FNO+ 1 214.0663 0.1
  216.0619 C13H8F2N+ 1 216.0619 -0.19
  224.0505 C14H7FNO+ 1 224.0506 -0.39
  235.0606 C13H8F3N+ 1 235.0603 1.04
  236.0673 C13H9F3N+ 1 236.0682 -3.52
  242.0607 C14H9FNO2+ 1 242.0612 -2
  244.0569 C14H8F2NO+ 2 244.0568 0.05
  263.0555 C14H8F3NO+ 1 263.0552 1.06
  264.063 C14H9F3NO+ 1 264.0631 -0.44
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  166.0648 513499.9 1
  167.0728 9781506.5 29
  195.0678 15911080.6 48
  196.0556 5083047 15
  196.0754 1757711 5
  197.0636 499609.9 1
  214.0663 899624.2 2
  216.0619 16591581 50
  224.0505 1082520.9 3
  235.0606 1301569.7 3
  236.0673 457364.9 1
  242.0607 736096.3 2
  244.0569 68748279.5 209
  263.0555 3382592.9 10
  264.063 327680000.9 999
//