ACCESSION: MSBNK-Eawag-EA020807
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0a59-0590000000-21ef2913dd162c4c0e76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0647 C11H8N+ 1 154.0651 -2.57
  155.0725 C11H9N+ 1 155.073 -2.91
  166.0648 C12H8N+ 1 166.0651 -2.14
  167.0731 C12H9N+ 1 167.073 1.19
  179.073 C13H9N+ 1 179.073 0.05
  180.0807 C13H10N+ 1 180.0808 -0.25
  181.0886 C13H11N+ 1 181.0886 -0.06
  183.0678 C12H9NO+ 1 183.0679 -0.41
  192.0801 C14H10N+ 1 192.0808 -3.41
  193.0892 C14H11N+ 1 193.0886 2.95
  194.0596 C13H8NO+ 1 194.06 -2.47
  194.0965 C14H12N+ 1 194.0964 0.12
  195.0685 C13H9NO+ 1 195.0679 3.1
  196.0753 C13H10NO+ 1 196.0757 -1.79
  204.0807 C15H10N+ 1 204.0808 -0.57
  206.0955 C15H12N+ 1 206.0964 -4.44
  207.0684 C14H9NO+ 1 207.0679 2.44
  208.0757 C14H10NO+ 1 208.0757 0.09
  209.0834 C14H11NO+ 1 209.0835 -0.36
  211.0623 C13H9NO2+ 1 211.0628 -2.23
  222.0913 C15H12NO+ 1 222.0913 -0.14
  223.0994 C15H13NO+ 1 223.0992 1.05
  224.1066 C15H14NO+ 1 224.107 -1.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  154.0647 8716.6 5
  155.0725 11006 6
  166.0648 13866.6 8
  167.0731 15610.2 9
  179.073 48156.2 28
  180.0807 1161844.3 684
  181.0886 283832.9 167
  183.0678 59927.5 35
  192.0801 7678.9 4
  193.0892 14683.3 8
  194.0596 13616 8
  194.0965 66133.1 38
  195.0685 9624.2 5
  196.0753 22971.9 13
  204.0807 13648.9 8
  206.0955 7677 4
  207.0684 18764 11
  208.0757 890847 525
  209.0834 1695100.2 999
  211.0623 9413.1 5
  222.0913 102360 60
  223.0994 56603.1 33
  224.1066 260232.2 153
//