ACCESSION: MSBNK-BAFG-CSL2311096161
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056u-9400000000-17b6ba2db13aa9442785
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.0252 2.3 30
  44.0605 0.9 11
  45.0414 5.8 76
  56.0558 24.1 315
  58.0724 5.1 66
  65.0432 14.1 184
  70.0693 1.8 23
  72.0839 3.3 43
  74.0629 9 117
  75.0474 0.9 11
  77.0419 65.4 857
  78.0491 15.6 204
  79.0573 17.5 229
  84.082 0.8 10
  89.0403 6 78
  90.0483 6.7 87
  91.0562 76.2 999
  94.0468 0.8 10
  100.1117 0.9 11
  102.0455 1.4 18
  102.0559 1 13
  103.0551 23.9 313
  104.0644 1.1 14
  105.0337 7.6 99
  105.07 15.5 203
  106.0415 17.1 224
  107.0499 6.9 90
  115.0544 10.5 137
  116.0602 1 13
  116.1049 0.8 10
  117.0698 2.4 31
  118.0416 8 104
  119.049 4.7 61
  120.0587 0.9 11
  121.0664 1 13
  127.0528 5.8 76
  128.0614 13.6 178
  129.0693 0.8 10
  131.0483 3.5 45
  133.064 2.2 28
  134.0699 0.9 11
  145.0665 2.1 27
  147.0448 6.2 81
//