ACCESSION: MSBNK-LCSB-LU032706
RECORD_TITLE: Mefenamic acid; LC-ESI-QFT; MS2; CE: 90; 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 10159
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10158
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 19.468 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2320775.53125
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$SPLASH: splash10-0a59-0790000000-80235fbd22e41164455f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.29
  60.0808 C3H10N+ 1 60.0808 0.26
  65.0386 C5H5+ 1 65.0386 0.99
  179.0732 C13H9N+ 1 179.073 1.18
  180.0809 C13H10N+ 1 180.0808 0.85
  181.0888 C13H11N+ 1 181.0886 1.12
  183.0683 C12H9NO+ 1 183.0679 2.44
  194.0965 C14H12N+ 1 194.0964 0.28
  196.0758 C13H10NO+ 1 196.0757 0.38
  207.0681 C14H9NO+ 1 207.0679 1.36
  208.0759 C14H10NO+ 1 208.0757 1.08
  209.0837 C14H11NO+ 1 209.0835 0.81
  211.0631 C13H9NO2+ 1 211.0628 1.62
  222.0916 C15H12NO+ 1 222.0913 1.27
  223.0995 C15H13NO+ 1 223.0992 1.57
  224.1071 C15H14NO+ 1 224.107 0.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 1943.6 4
  60.0808 3905.1 9
  65.0386 2839.6 7
  179.0732 13337.6 34
  180.0809 391047.8 999
  181.0888 56819.3 145
  183.0683 19015.9 48
  194.0965 12573.4 32
  196.0758 2978.2 7
  207.0681 7198.8 18
  208.0759 260313.1 665
  209.0837 263452.8 673
  211.0631 6642.2 16
  222.0916 16069 41
  223.0995 5971.8 15
  224.1071 21635.1 55
//