MassBank Record: MSBNK-BAFG-CSL2311107756
ACCESSION: MSBNK-BAFG-CSL2311107756
RECORD_TITLE: Ketoprofen; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Ketoprofen
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H14O3
CH$EXACT_MASS: 254.0943
CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
CH$LINK: CAS
22071-15-4
CH$LINK: INCHIKEY
DKYWVDODHFEZIM-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 10.877 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
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: splash10-0a6r-4910000000-7f88d8971f1437188d99
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
77.0427 99.9 741
91.0556 3.3 24
93.0712 2.8 20
103.0552 27.7 205
105.0348 134.6 999
121.065 1.9 14
131.0488 9.2 68
149.0595 2.4 17
165.0704 9.3 69
166.0779 3.4 25
177.0556 19 141
191.0863 2.2 16
194.0729 23.6 175
209.0959 39.3 291
//