ACCESSION: MSBNK-CASMI_2016-SM857001
RECORD_TITLE: Mefenamic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8570

CH$NAME: Mefenamic acid
CH$NAME: 2-(2,3-dimethylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅NO₂
CH$EXACT_MASS: 241.11028
CH$SMILES: Cc1cccc(Nc2ccccc2C(O)=O)c1C
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$LINK: CHEMSPIDER 3904
CH$LINK: COMPTOX DTXSID5023243

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.974 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-0090000000-6dbfa8810502239d9e5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0806 C13H10N+ 1 180.0808 -1.21
  181.0886 C13H11N+ 1 181.0886 0.16
  208.0756 C14H10NO+ 1 208.0757 -0.63
  209.0836 C14H11NO+ 1 209.0835 0.28
  222.0912 C15H12NO+ 1 222.0913 -0.81
  223.0995 C15H13NO+ 1 223.0992 1.68
  224.107 C15H14NO+ 1 224.107 -0.15
  242.1176 C15H16NO2+ 1 242.1176 0.12
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  180.0806 1912380.2 4
  181.0886 842067.2 2
  208.0756 2243723.2 5
  209.0836 54013548 131
  222.0912 1758174.9 4
  223.0995 1152738.6 2
  224.107 411735424 999
  242.1176 38070304 92
//