ACCESSION: MSBNK-BAFG-CSL2311093728
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$SPLASH: splash10-0kpl-5910000000-115b2d1cb5100d424f9c
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0286 0.6 13
  44.0613 0.5 11
  55.024 1.4 31
  56.0559 32.3 717
  58.0708 5.5 122
  65.042 1.6 35
  72.0843 25.2 559
  74.0633 24.8 550
  77.0412 32.6 723
  79.0558 10.4 230
  81.0751 0.6 13
  84.0827 2.3 51
  91.0553 39.6 879
  93.0701 5.7 126
  95.0855 0.9 19
  98.0968 19 421
  100.1122 2.7 59
  102.0461 1.3 28
  103.0539 24.4 541
  105.0489 0.6 13
  105.0699 23.3 517
  107.0474 1.8 39
  115.0534 10.7 237
  116.0608 6.5 144
  116.1069 22 488
  117.0694 3.5 77
  119.0508 0.7 15
  119.0833 1.7 37
  120.0602 0.5 11
  121.064 25.6 568
  127.0543 0.6 13
  128.062 1.8 39
  129.0698 5.9 130
  131.0492 2.8 62
  131.0845 13 288
  133.0644 42.6 945
  135.0791 2 44
  141.0695 6.6 146
  144.0569 11.2 248
  147.0793 2.5 55
  148.075 9.7 215
  149.0709 11.3 250
  151.0754 15.7 348
  158.0741 0.5 11
  158.0979 0.8 17
  159.0801 28.8 639
  165.0912 3.1 68
  169.0764 0.9 19
  176.1062 3.8 84
  177.0909 35.6 790
  212.1288 11.4 253
  218.1496 0.7 15
  218.1606 0.5 11
  236.1635 2.4 53
  254.1754 45 999
//