ACCESSION: MSBNK-BAFG-CSL2311096152
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-056u-9600000000-ddc225628486fcfa87c5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0283 2.3 22
  45.0428 6.3 62
  56.0559 35.2 349
  58.0712 7.2 71
  65.0438 10.3 102
  70.0684 4.3 42
  72.0846 8.5 84
  74.0637 22.4 222
  75.047 1.8 17
  77.042 62.6 621
  78.0494 9.4 93
  79.0572 27.2 270
  84.0834 1.6 15
  89.0395 3 29
  90.048 5.4 53
  91.0562 100.6 999
  93.071 2.8 27
  95.0511 1.4 13
  98.0982 1.7 16
  100.1123 2.3 22
  102.0471 1.7 16
  103.055 38.3 380
  104.0621 1.7 16
  105.0415 2.4 23
  105.0704 30.3 300
  106.0421 27.5 273
  107.0492 10.6 105
  115.0544 14.4 142
  116.0637 1.5 14
  116.109 1.5 14
  117.0687 4.4 43
  118.0416 13.3 132
  119.0489 11.9 118
  120.059 1.9 18
  121.0649 2.5 24
  127.0535 8 79
  128.062 18.7 185
  129.069 4.6 45
  131.0495 5.9 58
  133.0646 7.4 73
  134.0722 6.6 65
  144.0615 1.3 12
  145.0649 5.2 51
  147.0446 10.6 105
  149.0585 1.1 10
  155.0591 1.3 12
  157.0656 1.5 14
  161.062 1.2 11
  163.0754 1.2 11
//