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MassBank Record: LU032704

Mefenamic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU032704
RECORD_TITLE: Mefenamic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 10220
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10219

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 19.468 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 1479778.09375
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$SPLASH: splash10-05fr-0090000000-b8e03f4d6519691ad415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0808 C3H10N+ 1 60.0808 -0.13
  65.0386 C5H5+ 1 65.0386 0.52
  180.0809 C13H10N+ 1 180.0808 0.85
  181.0891 C13H11N+ 1 181.0886 2.63
  183.0679 C12H9NO+ 1 183.0679 -0.06
  194.0959 C14H12N+ 1 194.0964 -2.7
  196.0757 C13H10NO+ 1 196.0757 -0.01
  207.0677 C14H9NO+ 1 207.0679 -0.93
  208.0758 C14H10NO+ 1 208.0757 0.5
  209.0836 C14H11NO+ 1 209.0835 0.45
  222.0919 C15H12NO+ 1 222.0913 2.51
  223.0993 C15H13NO+ 1 223.0992 0.4
  224.107 C15H14NO+ 1 224.107 0.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0808 8737.7 18
  65.0386 2895.5 6
  180.0809 24870.6 52
  181.0891 14569.6 30
  183.0679 3849.9 8
  194.0959 2514.3 5
  196.0757 3297.2 7
  207.0677 1688 3
  208.0758 31382.4 66
  209.0836 442777.6 941
  222.0919 12869.2 27
  223.0993 8689.1 18
  224.107 469938.1 999
//

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