ACCESSION: MSBNK-BAFG-CSL23111018896
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0pkc-8900000000-1e539f70fe76ee3f8514
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  30.0339 21.8 132
  39.0225 5.7 34
  41.0383 17.7 107
  43.0176 6.1 37
  43.0539 19.6 119
  44.0493 3.8 23
  45.0332 6.2 37
  51.0225 2 12
  55.018 5.2 31
  56.0494 88 536
  57.033 2.6 15
  58.0647 13.8 84
  65.038 4.3 26
  72.0803 26.6 162
  74.0594 63.3 385
  77.038 111.8 681
  79.0534 58 353
  84.0805 5.3 32
  91.0535 105.3 641
  92.0605 2.5 15
  93.0687 21.9 133
  95.0488 1.8 10
  98.0956 7.3 44
  100.1111 6.3 38
  102.0453 6.1 37
  103.0535 164 999
  104.0616 5.8 35
  105.0488 5.1 31
  105.0687 86.1 524
  107.0476 5.5 33
  115.0533 34.9 212
  116.0612 20.3 123
  116.1057 9.1 55
  117.0691 8.2 49
  119.0481 4.3 26
  119.0841 4.2 25
  120.056 7.2 43
  120.0793 2.1 12
  121.064 78.4 477
  128.0611 4.7 28
  129.0686 10.5 63
  131.0506 10.9 66
  131.0845 10.6 64
  133.0643 62.2 378
  135.0788 10 60
  141.0685 8.4 51
  144.0562 25.6 155
  147.081 3.3 20
  148.0745 15 91
  159.0785 9.7 59
  163.0853 8.4 51
//