ACCESSION: MSBNK-BAFG-CSL23111018887
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 60 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$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 6.14 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$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$SPLASH: splash10-004i-9400000000-1eeb5ab0923f336eb230
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  30.0337 14.5 77
  39.0228 8.9 47
  41.0382 20.7 110
  43.0174 3.4 18
  43.054 13.4 71
  44.0487 2.6 13
  45.0328 5.2 27
  51.022 8.3 44
  55.0171 2.7 14
  56.049 42.2 225
  58.0645 7.7 41
  65.0378 9.9 53
  72.0803 4.5 24
  74.0591 17.7 94
  77.038 186.6 999
  78.0456 2.7 14
  79.0533 44.8 239
  84.0805 2.3 12
  89.0372 2.1 11
  91.0532 82.8 443
  92.0615 2.3 12
  93.0691 10.3 55
  95.048 2.4 12
  100.1099 2 10
  102.0448 10 53
  103.0532 99.5 532
  104.0609 6.8 36
  105.0428 5.2 27
  105.0684 30.6 163
  107.0475 3.3 17
  115.0531 35 187
  116.0603 14.4 77
  117.0685 3.3 17
  119.0488 5.2 27
  120.0563 3.1 16
  121.0637 14.5 77
  127.0525 2.1 11
  128.061 6 32
  129.069 3.3 17
  131.0465 4.5 24
  133.0633 8.5 45
  141.0662 2.2 11
  144.0559 9.3 49
  148.0742 2.3 12
//