ACCESSION: MSBNK-Athens_Univ-AU235159
RECORD_TITLE: Mefenamic acid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2351

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 NEGATIVE
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 9.323 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 240.1029
MS$FOCUSED_ION: PRECURSOR_M/Z 240.103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0002-0900000000-21918234a0a6ec9a9365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0832 C10H10N- 1 144.0819 9.43
  179.0858 C14H11- 1 179.0866 -4.84
  180.082 C13H10N- 1 180.0819 0.46
  181.0851 C12[13]CH10N- 1 181.0847 2.36
  192.0814 C14H10N- 1 192.0819 -2.28
  193.0856 C13[13]CH10N- 1 193.0847 4.84
  194.0971 C14H12N- 1 194.0975 -2.19
  196.1127 C14H14N- 1 196.1132 -2.57
  197.1157 C13[13]CH14N- 1 197.116 -1.66
  240.1036 C15H14NO2- 1 240.103 2.63
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  144.0832 316 16
  179.0858 2488 130
  180.082 5092 266
  181.0851 856 44
  192.0814 4656 243
  193.0856 1076 56
  194.0971 3416 178
  196.1127 19104 999
  197.1157 4612 241
  240.1036 308 16
//