MassBank Record: MSBNK-Univ_Connecticut-CO000259
ACCESSION: MSBNK-Univ_Connecticut-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
//