ACCESSION: MSBNK-BAFG-CSL2311106702
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0ufr-7900000000-86c5b8cd90bad88409dc
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  52.0354 0.5 36
  60.0025 0.5 36
  63.0606 0.4 29
  65.0433 1.8 131
  72.987 0.8 58
  73.0095 1.1 80
  74.0186 10.2 743
  75.0252 8.5 619
  76.0213 0.8 58
  76.0332 2.8 204
  77.041 9.8 714
  77.0645 0.7 51
  78.0488 1.1 80
  85.0089 1.4 102
  86.0163 4.3 313
  87.0243 5.4 393
  88.0232 1.6 116
  89.0401 6.2 452
  90.039 0.7 51
  98.0149 4.5 328
  99.0231 3.5 255
  100.0292 0.9 65
  101.0383 3.2 233
  102.046 2.9 211
  110.013 0.9 65
  111.0222 1.2 87
  112.0199 0.8 58
  113.0375 6.4 466
  113.0655 0.5 36
  114.0327 0.8 58
  115.054 1.2 87
  122.0133 1.1 80
  125.0394 2.3 167
  126.045 6.9 503
  126.0691 0.5 36
  127.0532 1.9 138
  128.05 1.1 80
  137.0365 2.5 182
  138.0331 0.6 43
  139.0518 1.6 116
  140.0472 1.9 138
  149.0375 1.6 116
  150.0449 13.7 999
  151.0539 11.6 845
  152.0462 1.3 94
  152.0606 4.7 342
  153.055 0.7 51
  163.0495 0.4 29
  164.0463 0.9 65
  175.0416 0.5 36
  176.0472 1.7 123
  177.0555 2.8 204
  178.0629 2.6 189
//
