ACCESSION: MSBNK-BAFG-CSL2311106712
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-3900000000-8fd0bed347eb4c7c6770
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  51.029 6.1 229
  61.0218 0.7 26
  64.0356 0.9 33
  65.0406 2 75
  72.9865 0.7 26
  74.0182 5.7 214
  75.0254 9.5 358
  76.0331 1.9 71
  77.041 12.8 482
  77.068 0.6 22
  78.0478 1.1 41
  85.0079 0.6 22
  86.0163 1.8 67
  87.0233 4.4 165
  87.051 0.6 22
  88.0209 0.9 33
  88.0338 1.8 67
  89.0394 10.1 380
  90.0342 0.6 22
  92.0269 0.5 18
  98.0158 1.8 67
  99.0228 2 75
  100.0316 0.7 26
  101.0388 5.6 211
  102.0456 3.6 135
  110.0173 0.6 22
  111.0001 0.4 15
  111.0202 0.6 22
  112.0344 0.9 33
  113.0386 12 452
  114.034 3.1 116
  115.0538 2.8 105
  115.0683 0.5 18
  116.0503 0.8 30
  124.0304 0.5 18
  125.0378 3 113
  126.0458 9.8 369
  127.0391 0.5 18
  127.0531 6.1 229
  128.048 3.3 124
  128.0587 1.8 67
  128.0779 0.4 15
  129.0579 0.6 22
  137.0368 3.8 143
  138.0447 3 113
  139.0538 8 301
  140.0474 9.5 358
  141.0563 0.5 18
  149.0366 1.5 56
  150.0457 15.9 599
  151.053 25.7 968
  152.0614 26.5 999
  153.0562 3.6 135
  154.0633 0.6 22
  162.0461 0.6 22
  163.054 0.8 30
  164.0484 4.1 154
  165.0583 1 37
  166.0656 0.6 22
  176.0497 1.5 56
  177.0563 4.8 180
  178.0638 15.8 595
  179.0712 2.9 109
  188.0482 0.5 18
//
