ACCESSION: MSBNK-BAFG-CSL2311096166
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4l-8900000000-f14d1eb71b499a815a7f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  43.0274 1.5 18
  44.0601 1.4 16
  45.0434 8.4 100
  55.0252 1.4 16
  56.0564 45.1 541
  58.0713 7 84
  65.0422 4.5 54
  70.0691 6.9 82
  72.0843 15.7 188
  74.0636 38 456
  75.0469 3.7 44
  77.0417 33.7 404
  78.0494 3 36
  79.0569 23.5 282
  84.0839 3 36
  89.0406 1.2 14
  90.0458 1.8 21
  91.0558 83.2 999
  93.0705 4.7 56
  94.042 0.9 10
  95.0489 1.8 21
  98.0973 6.3 75
  100.113 3.5 42
  103.0544 39.5 474
  105.0367 3.9 46
  105.07 47.4 569
  106.0409 22.8 273
  107.049 11.7 140
  115.0538 11.1 133
  116.063 1.8 21
  116.1076 6.6 79
  117.0694 9 108
  118.0401 11.3 135
  119.0485 18.8 225
  119.0846 1.9 22
  120.0576 2.4 28
  121.0641 6.1 73
  127.0537 7.5 90
  128.0623 15.7 188
  129.0687 11.9 142
  131.0481 5.8 69
  131.085 1 12
  132.0556 1.2 14
  133.0641 17 204
  134.0717 13.3 159
  135.0799 1.2 14
  144.0581 1.7 20
  145.064 7.4 88
  146.0768 1.1 13
  147.0448 8.9 106
  147.0811 2.7 32
  148.0526 2.6 31
  149.0595 3.8 45
  150.0671 0.9 10
  151.072 1.4 16
  155.0605 1.1 13
  157.0648 3.1 37
  162.0715 1 12
  163.0743 5.5 66
//