ACCESSION: MSBNK-BAFG-CSL2311106708
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0umr-9600000000-a57322a337a52072ef9c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  51.029 6.4 537
  60.0022 0.5 41
  64.0345 0.4 33
  65.0416 0.9 75
  72.9854 0.7 58
  73.0093 0.7 58
  74.018 11.9 999
  75.0262 6.3 528
  76.0332 1.8 151
  77.0405 5.9 495
  78.0488 1.5 125
  85.0092 1.6 134
  86.0159 5 419
  87.0231 5 419
  87.0474 0.4 33
  88.0291 1 83
  89.0386 4.6 386
  97.0068 0.6 50
  98.0148 5.1 428
  99.0094 0.6 50
  99.0225 2.4 201
  100.0298 0.8 67
  101.0388 1.5 125
  102.0451 1.5 125
  109.0051 0.6 50
  110.0141 1.3 109
  111.0227 0.6 50
  113.0374 2.8 235
  114.0317 0.9 75
  114.0442 0.4 33
  115.0542 0.6 50
  122.0147 0.6 50
  123.019 0.5 41
  124.0285 0.5 41
  125.0379 1.5 125
  126.0451 4.1 344
  127.0515 0.5 41
  128.0483 0.6 50
  137.0363 0.8 67
  138.0451 1 83
  139.0516 0.7 58
  140.051 0.5 41
  149.0369 1.3 109
  150.0451 8.1 679
  151.0534 4.5 377
  152.0585 2.6 218
  153.0563 0.7 58
  164.0461 0.4 33
  176.0479 0.9 75
  177.0577 1 83
  178.0632 0.9 75
//
