MassBank Record: EA020854



 Mefenamic acid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020854
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 14.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 240.1032 MS$FOCUSED_ION: PRECURSOR_M/Z 240.103 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: splash10-0002-0900000000-36a2c798555c3d7096f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 179.0865 C14H11- 1 179.0866 -0.47 180.0822 C13H10N- 1 180.0819 1.98 192.0821 C14H10N- 1 192.0819 1.34 194.0972 C14H12N- 1 194.0975 -1.61 196.1133 C14H14N- 1 196.1132 0.65 240.1029 C15H14NO2- 1 240.103 -0.43 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 179.0865 16976.2 4 180.0822 41422.3 11 192.0821 34548.4 9 194.0972 25480 6 196.1133 3713458.1 999 240.1029 117153.9 31 //