MassBank Record: MSBNK-BAFG-CSL2311096356
ACCESSION: MSBNK-BAFG-CSL2311096356
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0006-0190000000-8f39b1118520fad1c211
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
151.0523 3.1 12
152.0606 3.8 15
178.0638 12.5 51
179.0716 16.8 68
180.0797 34.3 140
206.0584 2.9 11
207.0673 10.2 41
208.0741 28.8 117
213.0328 7.3 29
214.0405 22.5 92
215.0487 11.6 47
242.0358 66 270
243.0448 244 999
278.0139 61.4 251
//