ACCESSION: MSBNK-Eawag-EQ369004
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
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 3690

CH$NAME: Meclofenamic Acid
CH$NAME: 2-(2,6-dichloro-3-methylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.01668
CH$SMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
CH$LINK: CAS 644-62-2
CH$LINK: CHEBI 6710
CH$LINK: KEGG C07117
CH$LINK: PUBCHEM CID:4037
CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3897
CH$LINK: COMPTOX DTXSID0048559

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 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 14.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.0233
MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
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$SPLASH: splash10-0006-0090000000-cfa40a800c6a52f6a264
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.0651 C13H8N+ 1 178.0651 -0.37
  179.0729 C13H9N+ 1 179.073 -0.34
  180.0807 C13H10N+ 1 180.0808 -0.48
  182.0602 C12H8NO+ 1 182.06 1.15
  206.0601 C14H8NO+ 1 206.06 0.44
  207.0679 C14H9NO+ 1 207.0679 0.02
  208.0757 C14H10NO+ 1 208.0757 0.09
  213.034 C13H8ClN+ 1 213.034 0.24
  214.0418 C13H9ClN+ 1 214.0418 -0.02
  215.0496 C13H10ClN+ 1 215.0496 -0.09
  216.0215 C12H7ClNO+ 1 216.0211 1.86
  217.0289 C12H8ClNO+ 1 217.0289 0.03
  241.0291 C14H8ClNO+ 1 241.0289 1.02
  242.0367 C14H9ClNO+ 1 242.0367 0.05
  243.0444 C14H10ClNO+ 1 243.0445 -0.51
  262.9899 C13H7Cl2NO+ 1 262.9899 -0.23
  277.0058 C14H9Cl2NO+ 1 277.0056 0.79
  278.0133 C14H10Cl2NO+ 1 278.0134 -0.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  178.0651 1743314.4 8
  179.0729 3558540.2 17
  180.0807 6503532 32
  182.0602 250988.3 1
  206.0601 1600046.2 8
  207.0679 5040555 25
  208.0757 11909280 59
  213.034 1618493.1 8
  214.0418 9037704 45
  215.0496 5235150 26
  216.0215 294804.2 1
  217.0289 275021.9 1
  241.0291 902180.3 4
  242.0367 33729936 168
  243.0444 199476160 999
  262.9899 1857783.5 9
  277.0058 217846 1
  278.0133 14214038 71
//