MassBank Record: MSBNK-Univ_Connecticut-CO000260
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
//