ACCESSION: MSBNK-BAFG-CSL2311108260
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 35 V
DATE: 2023.11.10
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$NAME: Metoprolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS 51384-51-1
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$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 6.14 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 268.1908
MS$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$SPLASH: splash10-05fr-9500000000-79c38d2a624aea9e51a8
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0172 0.16 0
  53.0411 0.24 0
  55.0153 2.4 2
  56.0482 999 999
  57.034 1.06 1
  57.0681 0.2 0
  58.0627 37.89 37
  60.0808 0.94 0
  67.0505 0.16 0
  70.0642 0.33 0
  71.074 0.2 0
  71.9827 0.16 0
  72.0815 595.74 595
  74.0595 968.67 968
  79.0515 3.74 3
  84.0787 2.07 2
  86.0988 0.57 0
  91.055 24.07 24
  93.0698 2.72 2
  95.0481 0.2 0
  98.0972 182.77 182
  99.1043 0.16 0
  100.1166 1.75 1
  103.0546 17.89 17
  104.0561 0.2 0
  105.0702 50.98 50
  107.0859 0.65 0
  115.054 1.59 1
  116.1081 286.59 286
  117.0734 1.91 1
  119.0899 2.07 2
  121.0658 427.97 427
  122.0681 0.16 0
  129.0719 3.54 3
  131.0856 31.71 31
  133.0628 568.99 568
  135.081 5.45 5
  141.0705 6.63 6
  143.0765 0.16 0
  144.0577 16.46 16
  145.0649 0.53 0
  148.0755 39.96 39
  149.0966 0.41 0
  153.0953 0.41 0
  157.0669 0.57 0
  158.0854 0.69 0
  159.0788 363.7 363
  165.095 13.17 13
  173.0958 0.12 0
  191.1061 32.2 32
  226.1479 0.81 0
  268.1908 5.05 5
//