MassBank Record: MSBNK-BAFG-CSL2311096357
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
//