ACCESSION: MSBNK-BAFG-CSL2311096353
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Meclofenamic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.0167
CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
CH$LINK: CAS 644-62-2
CH$LINK: INCHIKEY SBDNJUWAMKYJOX-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 13.705 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
MS$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$SPLASH: splash10-0fb9-0900000000-2f3fa979aa78f424b264
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.0282 0.7 11
  74.0155 0.7 11
  75.025 2.3 37
  76.0326 1.2 19
  77.041 7.7 127
  89.0389 1.6 26
  99.0222 1.3 21
  101.0378 3.4 56
  102.0455 2.4 39
  113.0377 1.4 23
  115.0525 0.8 13
  125.0375 5.3 87
  126.0447 7.2 118
  127.0524 6.2 102
  128.0489 6.8 112
  129.0575 1 16
  137.037 1.3 21
  138.0461 0.8 13
  139.053 1.6 26
  140.0479 2.5 41
  149.038 1.8 29
  150.0452 20.3 335
  150.0806 0.7 11
  151.0536 52.7 870
  151.0799 0.8 13
  152.0604 44.1 728
  153.058 9.6 158
  154.0631 1.6 26
  164.0486 3.7 61
  165.0551 0.8 13
  176.0487 3.4 56
  177.056 26.4 435
  178.0642 60.5 999
  179.0722 26.9 444
  180.0569 0.6 9
  180.0791 9.9 163
  207.0673 0.8 13
  213.0313 5 82
  214.0407 3.2 52
  242.0388 0.8 13
//