MassBank Record: MSBNK-BAFG-CSL2311107691
ACCESSION: MSBNK-BAFG-CSL2311107691
RECORD_TITLE: Diclofenac; LC-ESI-QTOF; MS2; 100 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$NAME: Diclofenac
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H11Cl2NO2
CH$EXACT_MASS: 295.0167
CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS
15307-86-5
CH$LINK: INCHIKEY
DCOPUUMXTXDBNB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 12.622 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-0900000000-ea2b98e3fa1402d0cdc1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
74.0179 0.5 23
75.0255 0.9 42
77.0419 1.6 75
99.023 0.9 42
101.0386 0.7 32
102.0442 0.6 28
125.0384 2.6 122
126.0445 1.1 51
127.0537 1.6 75
128.0493 0.5 23
128.0634 0.4 18
139.0539 0.5 23
140.0505 0.6 28
149.0377 1.6 75
150.0456 13 612
150.0744 0.6 28
151.0538 21.2 999
152.0596 6 282
153.056 1.9 89
175.0462 0.6 28
176.0485 1.6 75
177.056 11.5 541
178.0637 10.7 504
179.0718 7.5 353
214.0388 0.7 32
//