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MassBank Record: MSBNK-BAFG-CSL2311096157

Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 20 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311096157
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-001i-1290000000-f113b0b8a063e2d7500c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  72.0847 50.3 39
  74.064 83 64
  98.0975 65.2 50
  116.1074 208.3 162
  133.0649 44 34
  151.0756 24.2 18
  163.0755 13.4 10
  175.0761 30.4 23
  177.0907 15 11
  189.091 31.2 24
  192.1383 12.8 9
  206.1181 15.3 11
  207.1021 96.6 75
  224.1287 72.8 56
  242.1389 23.6 18
  248.1655 38.7 30
  266.1758 48.1 37
  284.1873 1282.2 999
//

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