ACCESSION: MSBNK-BAFG-CSL2311106716
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0ugi-0900000000-b445f75355bed4ceb4fd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  65.0415 0.7 9
  75.0242 3.1 43
  76.0341 0.8 11
  77.0405 12.2 169
  78.0488 1 13
  87.0248 0.9 12
  89.0389 3.9 54
  91.0528 0.9 12
  92.0271 1.8 25
  101.0384 3.6 50
  102.0333 0.8 11
  102.0459 1.2 16
  110.9996 0.7 9
  113.0374 4.6 64
  113.0528 0.7 9
  114.0336 0.9 12
  115.0531 5.5 76
  116.0481 2.1 29
  125.0384 1 13
  126.0451 3.6 50
  127.0534 6.8 94
  128.0482 13.6 189
  130.0645 0.9 12
  137.0372 1.2 16
  138.0444 3.5 48
  139.0534 24.7 344
  140.0483 37.8 526
  141.0558 1.1 15
  149.0352 1 13
  150.0442 4.9 68
  151.0527 27.1 377
  152.0611 71.7 999
  153.0636 14.6 203
  154.0639 6.8 94
  163.0527 2.2 30
  164.0482 11.4 158
  165.0556 4.7 65
  165.0727 0.8 11
  166.0632 26.1 363
  173.0166 1 13
  174.0112 0.7 9
  176.0472 0.9 12
  177.0567 6.6 91
  178.0634 43.7 608
  179.072 55.9 778
  180.0796 59.5 829
  190.0633 1.3 18
  191.0726 0.8 11
  200.0247 1.3 18
  201.0323 1.8 25
  207.0655 1.4 19
  208.0744 6 83
  214.0404 1.8 25
//
