ACCESSION: MSBNK-BAFG-CSL2311106711
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0fmr-9300000000-18f015a612ea7a7ffc26
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  52.0344 0.5 37
  60.0079 0.8 60
  64.0335 0.5 37
  72.9868 0.8 60
  73.009 1.7 127
  74.0169 13.3 999
  75.0256 5.6 420
  75.0548 0.7 52
  76.0204 0.4 30
  76.0332 1.7 127
  77.0403 5.3 398
  85.0075 3.3 247
  86.0167 5.7 428
  87.0225 2.7 202
  88.0242 1.2 90
  89.0388 1.7 127
  89.0468 0.7 52
  97.0053 0.4 30
  97.0182 0.8 60
  98.0147 6.4 480
  99.0078 0.4 30
  99.0224 1.6 120
  100.0309 0.8 60
  102.0437 0.8 60
  109.0063 0.8 60
  110.013 1.7 127
  111.0195 1.3 97
  113.0371 1.4 105
  122.014 1 75
  123.022 0.5 37
  125.0357 1 75
  126.0454 1.8 135
  137.0358 0.5 37
  140.0472 0.6 45
  149.0349 1.4 105
  150.0446 4.9 368
  151.0514 2 150
  176.0454 0.8 60
  177.0574 0.6 45
//
