ACCESSION: CO000259
RECORD_TITLE: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Mefenamic_Acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₅NO₂
CH$EXACT_MASS: 241.11028
CH$SMILES: [H]OC(=O)c(c([H])2)c(c([H])c([H])c([H])2)N([H])c(c([H])1)c(C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])1
CH$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$LINK: PUBCHEM CID:4044
CH$LINK: INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023243

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 242.11822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-0960000000-4989f46132493ca56669
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  152.0635 200.577 20
  153.0691 118.808 12
  154.0676 103.731 10
  166.0666 158.154 16
  167.075 132.5 13
  178.0679 144.192 14
  179.0747 1056.538 106
  180.082 10000 999
  181.0901 938.846 94
  183.0692 269.731 27
  193.0901 135.192 14
  194.0957 395 39
  207.0698 337.846 34
  208.0768 6003.846 600
  209.0851 3438.077 343
  222.0922 339.885 34
  224.1086 182.808 18
//