ACCESSION: MSBNK-LCSB-LU032754
RECORD_TITLE: Mefenamic acid; LC-ESI-QFT; MS2; CE: 60; 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 5522
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5520
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 23235949.00293
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$SPLASH: splash10-0002-0900000000-d927555d03bf245dd276
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 -0.33
  91.0427 C6H5N- 1 91.0427 -0.76
  92.0506 C6H6N- 1 92.0506 0.08
  93.0709 C7H9- 1 93.071 -0.58
  116.0507 C8H6N- 1 116.0506 1.11
  118.0663 C8H8N- 1 118.0662 0.45
  120.0818 C8H10N- 1 120.0819 -0.57
  130.0662 C9H8N- 1 130.0662 -0.5
  144.0821 C10H10N- 1 144.0819 1.64
  166.0662 C12H8N- 1 166.0662 -0.27
  179.0743 C13H9N- 1 179.074 1.16
  179.0866 C14H11- 1 179.0866 -0.05
  180.0819 C13H10N- 1 180.0819 0.15
  181.0897 C13H11N- 1 181.0897 0.08
  192.082 C14H10N- 1 192.0819 0.4
  193.0892 C14H11N- 1 193.0897 -2.82
  194.0975 C14H12N- 1 194.0975 0.04
  196.1131 C14H14N- 1 196.1132 -0.4
  211.0637 C13H9NO2- 1 211.0639 -1.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0397 9248.3 2
  91.0427 6365.4 1
  92.0506 75260.9 18
  93.0709 5065.2 1
  116.0507 11505.7 2
  118.0663 56614.4 13
  120.0818 37988 9
  130.0662 5250.8 1
  144.0821 18166.1 4
  166.0662 9811.4 2
  179.0743 40081.6 9
  179.0866 438339 107
  180.0819 1041099.3 255
  181.0897 10182.3 2
  192.082 1084346 266
  193.0892 10539.5 2
  194.0975 701149.4 172
  196.1131 4071152.2 999
  211.0637 6589.7 1
//