MassBank Record: MSBNK-BAFG-CSL2311106927
ACCESSION: MSBNK-BAFG-CSL2311106927
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-004i-2900000000-f68d3874dd16bbe7d991
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
44.0585 1.1 13
56.0552 15.6 195
58.0701 12.8 160
65.0435 2.2 27
72.0842 3.2 40
74.0194 1 12
74.0632 3.4 42
75.0265 4.8 60
77.0424 36.8 461
78.0489 2.4 30
84.0844 1.2 15
87.0274 0.9 11
89.0408 6.3 79
91.0569 5.9 74
100.1129 1.3 16
101.0399 8.1 101
102.0481 7.6 95
115.0554 47 589
116.0639 1.6 20
117.0695 1 12
125.0386 1.4 17
126.0473 18.3 229
127.0554 77.5 972
128.0633 79.6 999
129.0498 1.3 16
129.0704 3.3 41
139.0549 11.3 141
140.0641 1.3 16
150.0478 1.2 15
151.0539 4.7 58
152.0631 22.9 287
152.0878 0.9 11
153.0706 10.7 134
154.0806 1.1 13
155.0596 3.2 40
163.0556 4.7 58
164.0639 4.6 57
165.0711 5.6 70
168.0585 0.9 11
//