MassBank Record: UF409401



 Mefenamic acid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409401
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4094

CH$NAME: Mefenamic acid CH$NAME: 2-(2,3-Dimethylanilino)benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H15NO2 CH$EXACT_MASS: 241.1103 CH$SMILES: CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1 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$LINK: CHEBI 6717 CH$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 27.002 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1591 MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00z0000000-353273fcd3979749e8f6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.0809 C13H10N+ 1 180.0808 0.53 181.0889 C13H11N+ 1 181.0886 1.59 196.0753 C13H10NO+ 1 196.0757 -1.84 208.076 C14H10NO+ 1 208.0757 1.72 209.0839 C14H11NO+ 1 209.0835 1.62 222.0918 C15H12NO+ 1 222.0913 1.87 223.0995 C15H13NO+ 1 223.0992 1.44 224.1071 C15H14NO+ 1 224.107 0.4 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 180.0809 7723.1 3 181.0889 7195.2 3 196.0753 3544.4 1 208.076 9317.9 4 209.0839 468854.5 206 222.0918 12197.1 5 223.0995 8505.5 3 224.1071 2268107 999 //