ACCESSION: MSBNK-BAFG-CSL2311096163
RECORD_TITLE: Alpha-hydroxy-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$NAME: Alpha-hydroxy-metoprolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5.057 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$SPLASH: splash10-001i-5970000000-e0e5b7e017ecc626fdaa
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  45.0427 6.7 14
  56.0561 49.8 107
  58.0711 11.2 24
  70.0689 22.9 49
  72.0848 86.4 186
  74.0634 154.8 334
  75.0467 14.7 31
  79.0558 4.8 10
  88.0782 5 10
  91.0554 22.9 49
  98.097 97.5 210
  100.1105 4.9 10
  103.0543 14.5 31
  105.0697 35.3 76
  107.0485 13.5 29
  116.1066 166.4 359
  117.0688 10.9 23
  119.0488 43.1 93
  119.0835 5 10
  121.0646 10.2 22
  129.0698 27.4 59
  133.0645 86.9 187
  134.0731 9.8 21
  135.0789 8 17
  145.0637 11.1 23
  147.0794 19.9 42
  149.0591 23.1 49
  151.0752 38.8 83
  157.0644 20.5 44
  159.0799 6 12
  161.0954 6.2 13
  162.0676 6.2 13
  163.0746 36.8 79
  168.101 7 15
  174.0907 5.6 12
  175.0748 32.4 69
  177.0906 26 56
  181.0848 18.1 39
  189.0905 38.4 82
  192.1361 6.1 13
  206.1165 8 17
  207.1011 72.3 156
  210.1489 5 10
  224.1272 38.3 82
  242.138 8 17
  248.1643 14.5 31
  266.1757 12.3 26
  284.1846 462.7 999
//