ACCESSION: MSBNK-Athens_Univ-AU115103
RECORD_TITLE: Mefenamic acid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1151

CH$NAME: Mefenamic acid
CH$NAME: 2-(2,3-dimethylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅NO₂
CH$EXACT_MASS: 241.1102787
CH$SMILES: Cc1cccc(c1C)Nc2ccccc2C(=O)O
CH$IUPAC: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
CH$LINK: CAS 61-68-7
CH$LINK: KEGG C02168
CH$LINK: PUBCHEM CID:4044
CH$LINK: INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3904
CH$LINK: COMPTOX DTXSID5023243

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 242.1097
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-05fr-0090000000-7faf1c288c838bc4a5da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0741 C8H10N3O2+ 3 180.0768 -14.99
  181.0791 C12H9N2+ 4 181.076 17.12
  208.0722 C14H10NO+ 1 208.0757 -16.82
  209.0789 C14H11NO+ 1 209.0835 -22
  210.079 C13H10N2O+ 2 210.0788 1.32
  222.0877 C15H12NO+ 1 222.0913 -0
  223.0912 C15H13NO+ 1 223.0992 -16.21
  224.1032 C15H14NO+ 1 224.107 -16.96
  225.1022 C14H13N2O+ 2 225.1022 -0.12
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  180.0741 476 81
  181.0791 348 59
  208.0722 916 156
  209.0789 2516 430
  210.079 364 62
  222.0877 656 112
  223.0912 528 90
  224.1032 5840 999
  225.1022 956 163
//