MassBank Record: MSBNK-BAFG-CSL23111018465
ACCESSION: MSBNK-BAFG-CSL23111018465
RECORD_TITLE: Bisoprolol; 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$NAME: Bisoprolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H31NO4
CH$EXACT_MASS: 325.2253
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
CH$LINK: CAS
66722-44-9
CH$LINK: INCHIKEY
VHYCDWMUTMEGQY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 7.01 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
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: splash10-0600-9700000000-74235ab1c34eec6b0bd4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
30.0335 13.8 36
41.0377 7.4 19
43.0539 12.6 33
45.0331 40 105
56.0491 128.7 340
58.064 14.5 38
72.08 117.5 310
74.0591 377.8 999
75.043 16.5 43
77.0371 9.5 25
79.053 13.1 34
84.0788 8.3 21
89.0372 34 89
91.0526 46.6 123
98.0951 81.6 215
100.1108 7.8 20
105.0684 27.7 73
107.0478 126.1 333
115.0518 5 13
116.1058 287.6 760
117.0689 8.5 22
119.0475 56.6 149
119.0822 6.1 16
121.0629 29.3 77
133.0631 100.5 265
134.058 4.8 12
137.0587 7.2 19
145.0635 40.5 107
147.0785 48.7 128
162.0902 34.8 92
163.0745 10.8 28
204.1377 6.1 16
326.231 6.4 16
//