ACCESSION: MSBNK-BAFG-CSL2311093732
RECORD_TITLE: O-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 50 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$NAME: O-desmethyl-metoprolol
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₄H₂₃NO₃
CH$EXACT_MASS: 253.1678
CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1
CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
CH$LINK: CAS 62572-94-5
CH$LINK: INCHIKEY CUKXSBOAIJILRY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.112 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.1751
MS$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$SPLASH: splash10-0kdl-9800000000-46191a3fb5c0a0fe430b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0252 2.2 30
  55.0251 2.1 28
  56.056 30.5 418
  58.0705 6.5 89
  65.0433 2.2 30
  72.0843 9.8 134
  74.0633 13.7 187
  77.0417 72.8 999
  78.0498 0.9 12
  79.0565 18 247
  81.0739 0.8 10
  84.0826 1.6 21
  91.0556 72 988
  93.0702 9.2 126
  98.0958 3.1 42
  100.1117 2.4 32
  102.046 2.5 34
  103.0545 46.6 639
  104.063 0.9 12
  105.047 1.2 16
  105.0699 29.5 404
  107.0487 3 41
  107.0858 0.9 12
  115.0542 17.9 245
  116.0613 12.5 171
  116.1055 2.5 34
  117.0694 2.8 38
  119.0855 0.9 12
  121.0643 22.7 311
  127.0522 1.1 15
  128.0622 3.6 49
  129.0686 6.5 89
  131.0484 3.8 52
  131.0838 4.3 59
  133.064 21.8 299
  141.0683 4.9 67
  144.0555 13.3 182
  147.0796 1.4 19
  148.075 4.1 56
  149.0692 10.1 138
  151.0742 1.8 24
  159.08 3 41
//