ACCESSION: MSBNK-Univ_Connecticut-CO000260
RECORD_TITLE: Mefenamic_Acid; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001i-0910000000-6c544c83832b76f09f1c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0393 263.896 26
  128.0517 218.156 22
  139.0544 109.884 11
  140.0507 114.847 11
  151.0551 203.805 20
  152.0624 1624.483 162
  153.0687 539.702 54
  154.066 345.533 35
  166.0656 273.16 27
  167.0738 217.122 22
  169.0658 193.011 19
  178.0659 875.517 87
  179.0734 3450.372 345
  180.081 10000 999
  181.0885 166.046 17
  183.0683 126.51 13
  191.0739 108.023 11
  192.0814 156.782 16
  193.0889 220.223 22
  194.0966 265.757 27
  196.0766 104.591 10
  207.0676 456.162 46
  208.0757 2381.72 238
  209.0836 205.128 20
  222.0908 105.294 11
//