ACCESSION: MSBNK-BAFG-CSL2311106704
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Tolfenamic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H12ClNO2
CH$EXACT_MASS: 261.0557
CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl
CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18)
CH$LINK: CAS 13710-19-5
CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.052 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0930000000-1e549cf596837bd8c1b9
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77.04 5.5 25
  92.0264 2.4 11
  127.0534 2.5 11
  128.0503 3.9 17
  139.053 9.5 43
  140.0482 13.7 63
  151.0526 8.4 38
  152.061 33.5 154
  153.0676 9.8 45
  154.064 4.6 21
  164.0497 4.5 20
  165.0569 7.2 33
  166.0643 71.5 329
  178.0643 20.2 93
  179.0721 55.3 255
  180.0807 216.5 999
  181.0879 6.2 28
  183.0656 3.8 17
  194.0587 7.6 35
  200.0247 2.7 12
  201.0331 36.2 167
  207.0674 8.4 38
  208.075 80.1 369
  209.0824 25.4 117
  214.0396 4.9 22
  229.0279 18.1 83
//
