ACCESSION: MSBNK-Athens_Univ-AU115106
RECORD_TITLE: Mefenamic acid; LC-ESI-QTOF; MS2; CE: Ramp 19.5-29.3 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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: CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
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$LINK: CHEBI 6717
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.5-29.3 eV
AC$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 11.703 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 242.1176
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0090000000-2a92cb10c048a033c695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0796 C13H10N+ 1 180.0808 -6.43
  181.0864 C13H11N+ 1 181.0886 -11.96
  194.0955 C14H12N+ 1 194.0964 -4.95
  208.075 C14H10NO+ 1 208.0757 -3.44
  209.0829 C14H11NO+ 1 209.0835 -3.12
  210.0861 C13[13]CH11NO+ 1 210.0874 -6.15
  222.0909 C15H12NO+ 1 222.0913 -2.01
  223.0987 C15H13NO+ 1 223.0992 -1.92
  224.1068 C15H14NO+ 1 224.107 -1.06
  225.1101 C14[13]CH14NO+ 1 225.1109 -3.53
  226.1127 C13[13]C2H14NO+ 1 226.1142 -6.67
  241.1096 C15H15NO2+ 1 241.1097 -0.68
  242.1159 C15H16NO2+ 1 242.1176 -6.64
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  180.0796 12504 27
  181.0864 4972 11
  194.0955 6072 13
  208.075 35688 79
  209.0829 125792 280
  210.0861 18284 40
  222.0909 25952 57
  223.0987 83816 186
  224.1068 448544 999
  225.1101 85548 190
  226.1127 6860 15
  241.1096 7768 17
  242.1159 5836 12
//