MassBank Record: MSBNK-BAFG-CSL2311096352
ACCESSION: MSBNK-BAFG-CSL2311096352
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0fi1-9700000000-6833e43a63e48a5cf3f9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
52.025 0.4 31
52.0364 0.4 31
73.0092 0.8 62
74.0176 12.1 951
75.0111 0.7 55
75.0249 8.9 700
76.019 0.9 70
76.0324 3.6 283
77.0406 5.7 448
78.0486 0.7 55
85.0097 1.3 102
86.0163 2.8 220
87.0236 2.6 204
88.0212 0.5 39
88.033 0.6 47
89.0395 1.4 110
98.0143 8.3 652
99.023 6.1 479
100.017 0.4 31
100.03 1.4 110
101.0382 1.3 102
102.0323 0.5 39
102.0452 1.5 117
102.0622 0.6 47
110.0138 1.9 149
111.0236 1 78
113.0394 0.8 62
122.0125 1.8 141
123.0077 0.6 47
123.0203 0.8 62
124.0295 1.1 86
125.0369 2.5 196
126.0449 3 235
126.0683 0.5 39
127.041 0.5 39
127.0549 0.4 31
128.0462 0.6 47
137.0376 0.6 47
149.037 2.4 188
149.056 0.5 39
150.045 12.7 999
151.0528 5.1 401
152.0578 2 157
175.0405 1 78
176.0484 1.6 125
177.0552 1.6 125
178.0602 0.4 31
//