MassBank Record: EA020806



 Mefenamic acid; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020806
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 208

CH$NAME: Mefenamic acid CH$NAME: 2-(2,3-dimethylanilino)benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H15N1O2 CH$EXACT_MASS: 241.1103 CH$SMILES: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C 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$LINK: KEGG C02168 CH$LINK: PUBCHEM CID:4044 CH$LINK: INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3904
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1182 MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0190000000-e3e4066b0c9dee521863 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 167.0723 C12H9N+ 1 167.073 -4.07 178.061 C8H8N3O2+ 1 178.0611 -0.63 179.0733 C13H9N+ 1 179.073 2.06 180.0807 C13H10N+ 1 180.0808 -0.31 181.0886 C13H11N+ 1 181.0886 0.11 183.0678 C12H9NO+ 1 183.0679 -0.58 191.0736 C14H9N+ 1 191.073 3.35 194.0966 C14H12N+ 1 194.0964 0.64 195.0998 C9H13N3O2+ 1 195.1002 -2.25 196.0761 C13H10NO+ 1 196.0757 1.83 196.1118 C14H14N+ 1 196.1121 -1.66 208.0757 C14H10NO+ 1 208.0757 0.24 209.0836 C14H11NO+ 1 209.0835 0.21 222.091 C15H12NO+ 1 222.0913 -1.31 223.0993 C15H13NO+ 1 223.0992 0.78 224.1068 C15H14NO+ 1 224.107 -0.76 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 167.0723 7479.9 3 178.061 5703.2 2 179.0733 17693.8 7 180.0807 351249.4 142 181.0886 160020.5 64 183.0678 28854.4 11 191.0736 6408 2 194.0966 40413.7 16 195.0998 7642 3 196.0761 24134.6 9 196.1118 7131.1 2 208.0757 372085.6 150 209.0836 2468979.1 999 222.091 113464.4 45 223.0993 77998.2 31 224.1068 1354277.6 547 //