ACCESSION: MSBNK-BAFG-CSL2311096357
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ufr-4900000000-37ec9e65480e259783b9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.0288 6.1 206
  73.009 0.6 20
  74.0169 8.7 294
  75.0114 0.5 16
  75.0252 10 338
  76.0199 0.7 23
  76.0319 3.8 128
  77.0405 10.3 348
  78.0472 1 33
  86.0161 1.7 57
  87.0239 2.1 71
  88.0292 0.8 27
  89.0385 2.2 74
  98.0161 6 203
  99.0089 0.5 16
  99.022 6.2 209
  100.0294 1.8 60
  100.0409 0.5 16
  101.0371 3.4 115
  102.0335 1.2 40
  102.0456 2.8 94
  110.0137 0.9 30
  111.0218 1.2 40
  113.0369 1.5 50
  122.0148 1.2 40
  123.0219 0.8 27
  124.0306 1.5 50
  125.0371 5.7 193
  126.0454 8.1 274
  127.0474 2.6 88
  128.0496 1.7 57
  137.037 0.9 30
  139.0518 0.7 23
  140.0486 0.8 27
  149.037 5.3 179
  150.045 29.5 999
  151.0524 14.9 504
  151.0745 0.5 16
  151.0921 0.5 16
  152.0578 8.1 274
  153.0569 1.2 40
  164.0469 0.5 16
  175.0404 1.9 64
  176.0483 3.4 115
  177.0554 7.1 240
  178.063 3.8 128
  179.0719 0.5 16
//