ACCESSION: MSBNK-BAFG-CSL2311093736
RECORD_TITLE: O-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0zor-3930000000-b1aba503e16f1e9a4d9b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.0272 3.6 15
  56.0567 53 228
  58.0707 9.9 42
  72.0847 82.7 356
  74.0635 65.7 283
  77.0415 8.7 37
  79.0578 4.3 18
  91.0561 21 90
  93.0708 3.1 13
  98.0972 77 331
  100.1132 4 17
  103.0548 7.6 32
  105.0701 23.5 101
  115.0534 4.3 18
  116.0628 3.9 16
  116.1067 90 387
  117.0701 6.5 28
  119.0855 2.9 12
  121.0645 40.9 176
  129.0688 7.5 32
  131.0519 3.1 13
  131.0854 33.9 146
  133.0646 103.3 445
  135.0795 5.4 23
  141.0698 13.6 58
  144.0565 15.3 65
  147.0805 9.7 41
  148.0752 22.5 96
  149.0692 14.9 64
  151.0754 61.7 265
  159.0804 119.4 514
  165.0903 10.6 45
  176.1058 16.7 71
  177.0907 195.7 843
  212.1287 48.9 210
  218.1527 3.9 16
  236.1636 8.4 36
  254.1752 231.9 999
//