ACCESSION: MSBNK-Athens_Univ-AU235158
RECORD_TITLE: Mefenamic acid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.348 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 240.1027
MS$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$SPLASH: splash10-0002-0900000000-f498beabb47a2a9e4b21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0869 C14H11- 1 179.0866 1.38
  180.0826 C13H10N- 1 180.0819 3.86
  181.0876 C12[13]CH10N- 1 181.0847 15.87
  192.0818 C14H10N- 1 192.0819 -0.37
  194.0986 C14H12N- 1 194.0975 5.51
  195.0994 C13[13]CH12N- 1 195.1003 -4.79
  196.1135 C14H14N- 1 196.1132 1.61
  197.1158 C13[13]CH14N- 1 197.116 -0.99
  198.1215 C12[13]C2H14N- 1 198.1193 10.78
  240.101 C15H14NO2- 1 240.103 -8.38
  241.1042 C14[13]CH14NO2- 1 241.1058 -6.61
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  179.0869 1216 15
  180.0826 3160 39
  181.0876 528 6
  192.0818 2584 32
  194.0986 1944 24
  195.0994 448 5
  196.1135 79996 999
  197.1158 15316 191
  198.1215 800 9
  240.101 2560 31
  241.1042 580 7
//