ACCESSION: MSBNK-BAFG-CSL2311106709
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-003r-0900000000-85a686f2602d124cdc1e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  77.0408 10.2 71
  89.0398 1.6 11
  92.0265 1.8 12
  101.0387 1.7 11
  111.0003 1.7 11
  115.053 5.3 37
  127.0541 6.3 44
  128.0494 8.1 56
  138.0441 3.6 25
  139.053 21 147
  140.0488 28.5 199
  150.0464 2 14
  151.0528 15.9 111
  152.0615 54.4 381
  153.0677 13.3 93
  154.0634 7.4 51
  163.0526 2.1 14
  164.049 8.8 61
  165.0568 5.7 39
  166.0647 59.3 416
  177.0559 3.4 23
  178.0641 35.1 246
  179.0723 70.4 493
  180.0802 142.4 999
  190.0635 2.3 16
  194.0595 2.4 16
  200.0245 2 14
  201.0336 11.5 80
  207.0666 4.8 33
  208.0741 25.6 179
  214.0391 2.2 15
  229.0275 2.4 16
//
