ACCESSION: MSBNK-Eawag-EA020806
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-0190000000-e3e4066b0c9dee521863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0723 C12H9N+ 1 167.073 -4.07
  178.061 C8H8N3O2+ 1 178.0611 -0.63
  179.0733 C13H9N+ 1 179.073 2.06
  180.0807 C13H10N+ 1 180.0808 -0.31
  181.0886 C13H11N+ 1 181.0886 0.11
  183.0678 C12H9NO+ 1 183.0679 -0.58
  191.0736 C14H9N+ 1 191.073 3.35
  194.0966 C14H12N+ 1 194.0964 0.64
  195.0998 C9H13N3O2+ 1 195.1002 -2.25
  196.0761 C13H10NO+ 1 196.0757 1.83
  196.1118 C14H14N+ 1 196.1121 -1.66
  208.0757 C14H10NO+ 1 208.0757 0.24
  209.0836 C14H11NO+ 1 209.0835 0.21
  222.091 C15H12NO+ 1 222.0913 -1.31
  223.0993 C15H13NO+ 1 223.0992 0.78
  224.1068 C15H14NO+ 1 224.107 -0.76
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  167.0723 7479.9 3
  178.061 5703.2 2
  179.0733 17693.8 7
  180.0807 351249.4 142
  181.0886 160020.5 64
  183.0678 28854.4 11
  191.0736 6408 2
  194.0966 40413.7 16
  195.0998 7642 3
  196.0761 24134.6 9
  196.1118 7131.1 2
  208.0757 372085.6 150
  209.0836 2468979.1 999
  222.091 113464.4 45
  223.0993 77998.2 31
  224.1068 1354277.6 547
//