ACCESSION: MSBNK-Eawag-EA020812
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 208

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: c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C
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$LINK: KEGG C02168
CH$LINK: PUBCHEM CID:4044
CH$LINK: INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3904
CH$LINK: COMPTOX DTXSID5023243

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1182
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-0190000000-b0038b9b3106f617c0ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0729 C13H9N+ 1 179.073 -0.28
  180.0807 C13H10N+ 1 180.0808 -0.25
  181.0885 C13H11N+ 1 181.0886 -0.56
  182.0599 C12H8NO+ 1 182.06 -0.5
  183.0677 C12H9NO+ 1 183.0679 -1.07
  194.0596 C13H8NO+ 1 194.06 -2.32
  194.0965 C14H12N+ 1 194.0964 0.28
  195.0678 C13H9NO+ 1 195.0679 -0.18
  196.0755 C13H10NO+ 1 196.0757 -0.77
  196.1114 C14H14N+ 1 196.1121 -3.65
  204.0803 C15H10N+ 1 204.0808 -2.28
  206.0971 C15H12N+ 1 206.0964 3.37
  207.0681 C14H9NO+ 1 207.0679 0.99
  208.0756 C14H10NO+ 1 208.0757 -0.29
  209.0835 C14H11NO+ 1 209.0835 0.07
  222.0912 C15H12NO+ 1 222.0913 -0.45
  223.0994 C15H13NO+ 1 223.0992 1.23
  224.107 C15H14NO+ 1 224.107 0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  179.0729 7064.8 4
  180.0807 226833.3 136
  181.0885 110898.3 66
  182.0599 4528.5 2
  183.0677 24047.4 14
  194.0596 3024 1
  194.0965 24793.5 14
  195.0678 6575 3
  196.0755 16405 9
  196.1114 5366.4 3
  204.0803 4169.5 2
  206.0971 3592.8 2
  207.0681 9754.3 5
  208.0756 249576.6 150
  209.0835 1658629.6 999
  222.0912 66071.5 39
  223.0994 45110.7 27
  224.107 931846.4 561
//