MassBank Record: MSBNK-BAFG-CSL2311096162
ACCESSION: MSBNK-BAFG-CSL2311096162
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: Alpha-hydroxy-metoprolol
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C15H25NO4
CH$EXACT_MASS: 283.1784
CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1
CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3
CH$LINK: CAS
56392-16-6
CH$LINK: INCHIKEY
OFRYBPCSEMMZHR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1856
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-9000000000-4ae3b1984d75a5db38a3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
42.0425 0.6 14
43.0263 0.6 14
44.059 1.1 25
45.0414 2 47
55.0267 0.7 16
56.0559 4 94
58.071 2.8 65
64.0361 0.7 16
65.0433 13.1 307
72.0843 0.7 16
74.0181 0.9 21
74.0613 0.7 16
75.0262 1.3 30
76.0341 0.9 21
77.0417 42.5 999
78.0493 5.6 131
79.0581 2 47
89.0406 9.8 230
90.0511 0.9 21
91.0554 10.9 256
102.0472 1.5 35
103.0549 1.1 25
105.0329 2 47
107.0497 1 23
115.0533 2 47
127.0543 0.5 11
128.0598 0.5 11
//