MassBank Record: MSBNK-BAFG-CSL23111018455
ACCESSION: MSBNK-BAFG-CSL23111018455
RECORD_TITLE: Bisoprolol; 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$NAME: Bisoprolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.01 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: splash10-0a4r-9200000000-6d93dbd6e19586abfcdf
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
30.0334 12.2 126
39.0223 8.5 88
41.0382 18.7 194
42.0338 1.6 16
43.0537 11.8 122
44.0483 3.3 34
45.0328 26.6 276
51.0222 2.6 27
55.0172 1.1 11
56.0487 50.6 526
57.033 1.4 14
58.0641 6.3 65
61.0067 2.5 26
62.0138 5.4 56
63.0218 24.9 259
65.0373 11.9 123
72.0799 6 62
74.0592 35.2 366
77.0376 48.6 505
78.0451 2.5 26
79.0531 22 228
84.079 1.8 18
89.0371 80.1 833
91.0528 49.2 511
98.0953 1 10
100.1096 1.3 13
103.0525 5.5 57
105.0443 1.7 17
105.0679 8.5 88
107.0476 96 999
115.0527 9.3 96
116.0604 1.2 12
116.1041 1.2 12
117.0685 1.6 16
119.0463 3.3 34
121.0631 4.1 42
127.0523 1.1 11
128.0609 1 10
133.062 3 31
145.0615 1.6 16
//