ACCESSION: MSBNK-BAFG-CSL2311096156
RECORD_TITLE: Alpha-hydroxy-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$NAME: Alpha-hydroxy-metoprolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.057 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$SPLASH: splash10-0600-6900000000-1b121803a77c7af7e987
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  43.0283 2.2 23
  44.0586 2.2 23
  45.0428 11.2 119
  55.0249 1.4 14
  56.0565 70.6 751
  58.0719 10.2 108
  65.0446 1.5 15
  70.0689 15.7 167
  72.0846 50.1 533
  74.0638 93.8 999
  75.0474 11.3 120
  77.0419 14.3 152
  78.0479 1.1 11
  79.0571 15.4 164
  84.0839 2.9 30
  88.0767 1.3 13
  90.0484 1 10
  91.0563 64.9 691
  93.0719 6.4 68
  95.0501 1.6 17
  98.0973 31.5 335
  100.113 5.5 58
  103.0548 36.6 389
  105.0337 1.3 13
  105.0707 63.5 676
  106.0419 12 127
  107.0495 18.5 197
  115.055 9.1 96
  116.1075 43.7 465
  117.0701 15.1 160
  118.0419 7 74
  119.0493 45.1 480
  119.0849 5.3 56
  120.0565 2 21
  121.0647 12.9 137
  127.0547 6.4 68
  128.0625 10.3 109
  129.07 29.3 312
  131.0498 6.7 71
  131.085 2.3 24
  132.0571 2.4 25
  133.0653 47.8 509
  134.0729 19.2 204
  135.0443 1.6 17
  135.0808 7.4 78
  144.0566 2.4 25
  145.0638 11.1 118
  146.0722 4.2 44
  147.0484 3.9 41
  147.0794 10.5 111
  148.0525 4.3 45
  149.0599 14.4 153
  150.0687 1.4 14
  151.076 10.4 110
  155.0608 1.3 13
  157.0651 11 117
  159.0813 3.4 36
  161.0974 3.4 36
  162.0676 5.6 59
  163.0754 21.3 226
  168.0993 1.1 11
  174.0692 1.3 13
  174.092 1.2 12
  175.0768 6 63
  177.0912 6.3 67
  179.084 1.5 15
  181.0867 3.4 36
  189.0911 8 85
  207.1019 7.5 79
  224.1317 1.5 15
  284.1872 7.8 83
//