MassBank Record: MSBNK-BAFG-CSL23111018467
ACCESSION: MSBNK-BAFG-CSL23111018467
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-03di-9000000000-eeb07935c22a92e45bc0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
30.0336 8 159
35.9996 0.6 11
37.0068 5.3 105
38.002 1.5 29
38.0146 4.2 83
39.0225 23.4 465
41.0381 14.1 280
42.0087 0.7 13
42.0334 1.6 31
43.017 1.7 33
43.054 2.5 49
44.0486 1.7 33
45.0329 6.8 135
50.0142 3 59
51.0225 14.5 288
52.0301 0.6 11
53.0117 0.6 11
53.0375 1.3 25
55.0171 1.7 33
56.0485 4.6 91
58.0644 1.4 27
59.9989 2.3 45
61.0065 8.5 169
62.0142 20.7 411
63.0222 50.2 999
65.0376 6.2 123
77.0374 32.1 638
78.0447 2.2 43
79.0526 1.4 27
81.0313 0.6 11
89.0375 13.7 272
91.0528 3.9 77
105.0441 1 19
107.0482 3.5 69
115.0519 2.3 45
//
system version 2.2.6-SNAPSHOT