ACCESSION: MSBNK-BAFG-CSL2311096361
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-0ufr-0900000000-298dbe5268691c9c5af5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0285 2.4 46
  74.0166 1.7 32
  75.0263 3.4 65
  76.0305 1.1 21
  76.048 0.8 15
  77.0405 10.1 193
  78.0542 1 19
  87.0225 0.7 13
  89.0389 1.4 26
  98.0173 1.3 24
  99.0223 2.5 47
  100.0297 0.6 11
  101.038 3.5 67
  101.0567 0.7 13
  102.033 1.4 26
  102.0449 2.3 44
  113.0378 1.6 30
  114.0359 0.9 17
  115.054 0.7 13
  123.0218 0.7 13
  125.0373 7.2 138
  126.0455 8.2 157
  127.0391 0.8 15
  127.0524 5.7 109
  128.0477 5.9 113
  129.0532 0.6 11
  130.0399 0.6 11
  137.0397 1.3 24
  138.0459 1 19
  139.0523 1.1 21
  140.0497 2.1 40
  149.0357 2.8 53
  150.0457 30.5 584
  151.0531 52.1 999
  152.0599 36.7 703
  153.0565 6.2 118
  154.0631 1.2 23
  164.0469 2.3 44
  175.0419 1.3 24
  176.0466 3.8 72
  177.0559 25.3 485
  178.0636 42.7 818
  179.0706 11.9 228
  180.0787 1.9 36
  213.0322 1 19
  214.038 0.7 13
//