ACCESSION: MSBNK-Eawag-EQ369053
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 45; 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 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 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 13.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.0091
MS$FOCUSED_ION: PRECURSOR_M/Z 294.0094
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$SPLASH: splash10-03di-0190000000-b6abcaff657bfa67b599
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.9723 C7H5Cl2O- 1 174.9723 -0.19
  178.0662 C13H8N- 1 178.0662 -0.24
  194.061 C13H8NO- 1 194.0611 -0.61
  213.035 C13H8ClN- 1 213.0351 -0.31
  214.043 C13H9ClN- 1 214.0429 0.32
  222.0561 C14H8NO2- 1 222.0561 0.22
  250.0194 C13H10Cl2N- 1 250.0196 -0.59
  258.0326 C14H9ClNO2- 1 258.0327 -0.66
  294.0095 C14H10Cl2NO2- 1 294.0094 0.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  174.9723 184608.5 31
  178.0662 676036.5 115
  194.061 48487 8
  213.035 18660.7 3
  214.043 5832458 999
  222.0561 190163.8 32
  250.0194 776785.1 133
  258.0326 589349.9 100
  294.0095 204029.4 34
//