ACCESSION: MSBNK-BAFG-CSL2311106705
RECORD_TITLE: Tolfenamic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0fb9-0900000000-604032d8255237b49d63
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  64.0342 1.1 17
  65.0429 1.8 29
  72.9867 0.7 11
  74.0168 1.7 27
  75.0252 4.5 73
  76.0318 0.9 14
  77.0405 13.8 224
  78.0498 1.2 19
  87.0245 1.4 22
  88.0314 0.9 14
  89.0395 6.7 109
  91.0574 0.7 11
  92.0289 1.3 21
  101.0371 4.8 78
  102.0456 3.1 50
  103.0584 0.6 9
  110.9984 0.9 14
  113.0379 8.9 145
  114.0364 2.2 35
  115.0531 7 114
  116.0474 2.2 35
  125.0376 2.5 40
  126.0465 5.7 92
  127.0531 9.1 148
  128.0492 11.8 192
  137.0381 2.9 47
  138.0457 3.4 55
  139.0538 21.5 350
  139.1011 1.2 19
  140.0489 32.2 524
  141.0573 1.3 21
  149.0404 0.9 14
  150.0451 10 162
  151.0535 31.7 516
  152.0615 61.3 999
  153.0578 8.8 143
  154.0638 3.5 57
  163.0521 2.4 39
  164.0481 10.7 174
  165.0557 3.2 52
  166.065 8.6 140
  173.0147 0.7 11
  174.0098 0.6 9
  176.0491 1.1 17
  177.0571 7.9 128
  177.0936 0.7 11
  178.0649 43.1 702
  179.0717 34.1 555
  180.0793 17.6 286
  207.0629 0.6 9
  208.074 0.8 13
//
