ACCESSION: MSBNK-LCSB-LU032756
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 5497
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5493
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 19.431 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 25864321.08496
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$SPLASH: splash10-0006-3900000000-3e8928ecb5ad584bc15a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.45
  66.0349 C4H4N- 1 66.0349 -0.29
  91.0429 C6H5N- 1 91.0427 2
  92.0506 C6H6N- 1 92.0506 0.16
  93.071 C7H9- 1 93.071 0.16
  116.0506 C8H6N- 1 116.0506 0.32
  118.0662 C8H8N- 1 118.0662 -0.13
  120.0454 C7H6NO- 1 120.0455 -0.44
  120.0818 C8H10N- 1 120.0819 -0.26
  129.0708 C10H9- 1 129.071 -1.38
  130.0664 C9H8N- 1 130.0662 1.14
  143.0741 C10H9N- 1 143.074 0.24
  144.0819 C10H10N- 1 144.0819 -0.06
  154.0665 C11H8N- 1 154.0662 2.09
  166.0664 C12H8N- 1 166.0662 1.01
  175.0635 C10H9NO2- 1 175.0639 -2.09
  179.0742 C13H9N- 1 179.074 0.64
  179.0868 C14H11- 1 179.0866 0.8
  180.0819 C13H10N- 1 180.0819 0.24
  192.0819 C14H10N- 1 192.0819 0.09
  193.0898 C14H11N- 1 193.0897 0.65
  194.0975 C14H12N- 1 194.0975 -0.04
  196.1132 C14H14N- 1 196.1132 0.15
  211.0637 C13H9NO2- 1 211.0639 -0.75
  225.0796 C14H11NO2- 1 225.0795 0.51
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0396 18911.9 42
  66.0349 6964 15
  91.0429 5414.9 12
  92.0506 449265.2 999
  93.071 5537.1 12
  116.0506 8967.9 19
  118.0662 12425.8 27
  120.0454 5167 11
  120.0818 74165.1 164
  129.0708 3641.7 8
  130.0664 9571.6 21
  143.0741 3713.2 8
  144.0819 34767.6 77
  154.0665 6636.8 14
  166.0664 5114 11
  175.0635 6645.7 14
  179.0742 92753.2 206
  179.0868 87961.3 195
  180.0819 335213.8 745
  192.0819 232647.9 517
  193.0898 26520.5 58
  194.0975 193702 430
  196.1132 78794.6 175
  211.0637 36774.2 81
  225.0796 11593.4 25
//