ACCESSION: MSBNK-BAFG-CSL23111018885
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udr-9000000000-ac2e1ecde9c3e884f567
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  30.0335 4.7 121
  35.9994 1.2 30
  37.0069 6.1 157
  38.0028 1.7 43
  38.0145 5 129
  39.0227 22.1 570
  41.0385 6.1 157
  42.033 1.4 36
  43.0407 0.7 18
  43.0539 0.7 18
  44.0488 1.4 36
  45.0322 0.7 18
  49.0057 2.2 56
  50.0144 17.4 449
  51.0225 38.7 999
  52.0303 0.6 15
  53.0125 1 25
  55.0175 0.4 10
  58.0646 0.5 12
  61.0064 1.3 33
  62.0146 3 77
  63.0217 5.5 141
  65.0378 6.7 172
  66.0442 0.6 15
  73.0065 0.7 18
  74.0146 2.8 72
  75.0218 1.8 46
  76.0306 0.8 20
  77.0381 12.9 333
  78.0451 0.7 18
  89.0378 2.4 61
  91.0531 2.9 74
  102.0457 0.9 23
  115.0526 1.4 36
//