ACCESSION: MSBNK-LCSB-LU032751
RECORD_TITLE: Mefenamic acid; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 327
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5516
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5514
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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=C(C=CC=C2)C(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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.431 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 240.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 240.103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21259656.16504
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 2.99.2

PK$SPLASH: splash10-0005-0980000000-a3bc7f86096c7f0123de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0822 C13H10N- 1 180.0819 1.59
  194.0979 C14H12N- 1 194.0975 1.92
  196.1132 C14H14N- 1 196.1132 0.07
  240.1031 C15H14NO2- 1 240.103 0.28
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  180.0822 21406.2 2
  194.0979 13686.7 1
  196.1132 8731793 999
  240.1031 8056759.5 921
//