MassBank Record: MSBNK-BAFG-CSL2311106918
ACCESSION: MSBNK-BAFG-CSL2311106918
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-c842798f43ff371d0193
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0552 25.4 229
58.0704 18.3 165
65.0423 1.5 13
72.0837 4.3 38
74.0634 7.1 64
75.0252 1.5 13
77.0415 23.8 215
84.0834 1.8 16
89.0408 4 36
91.056 6.3 57
100.1124 4 36
101.039 4.2 38
102.0462 3 27
115.0547 52.6 475
116.0618 2.5 22
117.0694 2.8 25
126.0461 12.6 114
127.0548 110.4 999
128.0625 88.5 800
129.0696 12.2 110
139.0542 9.7 87
140.0616 2.2 19
141.0706 2.6 23
144.0552 1.1 9
151.0536 3.5 31
152.063 16.9 152
153.0699 21.3 192
154.0781 3.9 35
155.0595 6 54
155.0873 1.6 14
163.0571 2.4 21
164.0608 5.5 49
165.0703 12.9 116
168.0575 2.3 20
181.0669 1.2 10
//