MassBank Record: MSBNK-BAFG-CSL2311096158
ACCESSION: MSBNK-BAFG-CSL2311096158
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9100000000-ac5e1533dca8c1f28ac9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
43.0274 0.8 11
45.0404 3 43
56.0547 7.7 111
58.0693 3.1 45
65.0434 18.7 271
72.0856 1.2 17
74.0652 2.3 33
75.0262 1.2 17
76.0337 0.7 10
77.0419 68.7 999
78.0498 12.3 178
79.0562 6.6 95
89.0406 12 174
90.0478 3 43
91.0558 28.9 420
102.0473 2.5 36
103.0547 4 58
105.0333 8.1 117
105.0729 1.1 15
106.0418 1.7 24
107.0486 2.9 42
115.0536 5.2 75
118.0415 0.8 11
127.0543 1.5 21
128.0619 2.8 40
//