ACCESSION: MSBNK-Eawag-EA020813
RECORD_TITLE: Mefenamic acid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0a59-0590000000-275c39ed3a3112547312
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0651 C11H8N+ 1 154.0651 -0.17
  155.0731 C11H9N+ 1 155.073 0.7
  166.0651 C12H8N+ 1 166.0651 -0.21
  167.073 C12H9N+ 1 167.073 0.18
  179.073 C13H9N+ 1 179.073 0.22
  180.0809 C13H10N+ 1 180.0808 0.52
  181.0885 C13H11N+ 1 181.0886 -0.34
  182.0599 C12H8NO+ 1 182.06 -0.99
  183.0677 C12H9NO+ 1 183.0679 -0.63
  191.073 C14H9N+ 1 191.073 0.1
  192.0806 C14H10N+ 1 192.0808 -0.76
  193.0887 C14H11N+ 1 193.0886 0.51
  194.0599 C13H8NO+ 1 194.06 -0.47
  194.0964 C14H12N+ 1 194.0964 -0.13
  195.0679 C13H9NO+ 1 195.0679 0.33
  195.1005 C9H13N3O2+ 1 195.1002 1.6
  196.0755 C13H10NO+ 1 196.0757 -0.92
  204.0807 C15H10N+ 1 204.0808 -0.13
  207.0679 C14H9NO+ 1 207.0679 0.31
  208.0758 C14H10NO+ 1 208.0757 0.38
  209.0836 C14H11NO+ 1 209.0835 0.4
  211.0623 C13H9NO2+ 1 211.0628 -2.13
  222.0913 C15H12NO+ 1 222.0913 -0.41
  223.0989 C15H13NO+ 1 223.0992 -1.23
  224.1069 C15H14NO+ 1 224.107 -0.58
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  154.0651 4842.8 4
  155.0731 5011.6 4
  166.0651 7030.5 6
  167.073 8561.4 8
  179.073 33797.5 32
  180.0809 704822.8 673
  181.0885 159972 152
  182.0599 10503.7 10
  183.0677 34919.6 33
  191.073 4261.7 4
  192.0806 3242.3 3
  193.0887 7319.1 6
  194.0599 9235.6 8
  194.0964 41932.8 40
  195.0679 7670.8 7
  195.1005 1733.1 1
  196.0755 13222.1 12
  204.0807 5604 5
  207.0679 10704.1 10
  208.0758 563289.2 537
  209.0836 1046079.6 999
  211.0623 3700.9 3
  222.0913 57774.5 55
  223.0989 26273.9 25
  224.1069 161916.4 154
//