MassBank Record: MSBNK-BAFG-CSL2311106915
ACCESSION: MSBNK-BAFG-CSL2311106915
RECORD_TITLE: Propranolol; 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$NAME: Propranolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H21NO2
CH$EXACT_MASS: 259.1572
CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12
CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
CH$LINK: CAS
525-66-6
CH$LINK: INCHIKEY
AQHHHDLHHXJYJD-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 7.356 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
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: splash10-0a4i-3900000000-1f69ea2f7fed8fb678e4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
44.0586 2.5 20
56.0564 75.1 612
58.0719 44.3 361
72.0855 48 391
74.0645 61.4 500
77.0404 2.9 23
84.0838 5.4 44
91.0561 2.2 17
98.0982 17.8 145
100.1137 20.5 167
115.0555 21.6 176
116.1082 41.5 338
117.0705 5.9 48
127.0556 39.8 324
128.0632 24.8 202
129.0714 74.7 609
141.0711 17.3 141
143.0512 4.4 35
144.0575 2.4 19
145.0661 16.6 135
152.0636 4.1 33
153.0713 49.5 403
154.0792 17.9 145
155.0587 1.6 13
155.0871 122.5 999
157.066 56.6 461
165.0713 51.2 417
168.0582 13.8 112
171.0826 2.5 20
181.0656 3.3 26
182.0738 2.8 22
183.0821 28.4 231
//
system version 2.2.8-SNAPSHOT