ACCESSION: MSBNK-BAFG-CSL2311093727
RECORD_TITLE: O-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0ac0-5900000000-0c8c9ad4bea15c694914
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  43.0267 2.8 39
  44.0598 1.2 17
  55.0224 1.7 24
  55.0303 1 14
  56.0567 41.6 592
  58.0701 7.2 102
  65.0433 1.2 17
  72.0847 29 412
  74.0635 31.9 453
  77.0417 34 483
  79.0573 13.4 190
  81.0712 0.8 11
  84.0826 3 42
  91.0563 54 768
  93.0711 9 128
  95.085 1.9 27
  98.0968 16.5 234
  100.112 4.4 62
  102.0504 1.3 18
  103.0549 29.4 418
  105.0473 0.7 9
  105.0698 42 597
  107.0495 3 42
  107.0854 0.8 11
  115.0549 11.6 165
  116.0622 6.1 86
  116.1063 15.1 214
  117.0698 6.4 91
  119.0493 0.8 11
  119.0849 2.6 37
  120.0789 0.9 12
  121.0651 41 583
  128.0615 2 28
  129.0695 9.6 136
  131.0511 3.2 45
  131.0849 21.5 305
  133.0649 70.2 999
  135.0821 2.4 34
  141.0687 13 185
  144.057 17.8 253
  147.0788 4.5 64
  148.0748 14.1 200
  149.0704 20.9 297
  151.0747 15.4 219
  159.0798 29.7 422
  165.0899 1.9 27
  169.0737 1.6 22
  176.1077 1.3 18
  177.09 16.9 240
  212.1313 1.6 22
  254.1782 2.3 32
//