MassBank Record: MSBNK-BAFG-CSL2311108682
ACCESSION: MSBNK-BAFG-CSL2311108682
RECORD_TITLE: Duloxetine; 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$NAME: Duloxetine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H19NOS
CH$EXACT_MASS: 297.1187
CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
CH$LINK: CAS
116539-59-4
CH$LINK: INCHIKEY
ZEUITGRIYCTCEM-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 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 298.126
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: splash10-002f-9300000000-85cd662b1f65e4a78e6c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
44.0592 7.1 999
68.9876 0.4 56
77.0413 1.2 168
79.0558 1.2 168
89.0375 0.5 70
91.0531 0.5 70
97.0106 1.8 253
115.0577 0.5 70
123.0271 0.8 112
127.0534 0.8 112
128.0632 1.1 154
151.0544 0.6 84
152.0633 0.7 98
165.0695 0.8 112
//