ACCESSION: MSBNK-BAFG-CSL2311106701
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-1900000000-a820072cf25b4b904a0d
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  64.0371 0.9 22
  65.0421 1.2 29
  72.9898 0.6 14
  73.0089 0.5 12
  74.0187 2.4 58
  74.0319 0.4 9
  75.0256 7.1 173
  76.0328 1.1 26
  77.0415 14 342
  78.0479 1.1 26
  86.0169 0.9 22
  87.0246 2.2 53
  88.019 0.4 9
  88.0308 1 24
  89.0397 8.9 217
  90.0465 0.5 12
  91.0538 0.5 12
  92.0276 0.9 22
  98.0143 1.2 29
  99.0234 1.6 39
  100.031 0.5 12
  101.0387 5.3 129
  102.0331 0.8 19
  102.0455 2.6 63
  103.0536 0.5 12
  111.023 0.6 14
  113.0377 12.1 296
  114.0361 2.7 66
  115.0533 4 97
  115.0833 0.4 9
  116.0482 1.6 39
  125.0376 1.8 44
  126.0455 8.4 205
  127.0539 10.2 249
  128.0503 9 220
  129.0492 0.7 17
  129.0674 0.6 14
  130.0632 0.4 9
  137.0386 3.7 90
  138.0456 2.7 66
  139.0536 14.2 347
  140.048 18.7 457
  141.0563 0.6 14
  149.0375 0.9 22
  150.0455 12.6 308
  151.0534 31.8 778
  152.0614 40.8 999
  153.0568 5.2 127
  154.0643 1.8 44
  163.0526 1.5 36
  164.0485 6.4 156
  165.0552 1.2 29
  166.0634 2.4 58
  173.0159 1 24
  176.0481 1.3 31
  177.0567 8.9 217
  178.0638 27.2 666
  179.0726 9.9 242
  180.0798 3.6 88
  188.0468 0.5 12
//
