ACCESSION: MSBNK-BAFG-CSL23111018899
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-9000000000-826a00a935c1fa561011
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  30.0335 6.2 126
  35.9999 0.7 14
  37.0071 3.8 77
  38.0025 1.5 30
  38.0146 3.7 75
  39.0227 22.1 450
  41.0381 11.5 234
  42.0332 1.5 30
  43.0427 0.9 18
  43.0549 1.2 24
  44.0492 1.5 30
  45.0328 1.6 32
  49.0065 1.1 22
  50.0146 13.5 275
  51.0226 49 999
  53.0141 0.5 10
  53.0377 0.6 12
  56.0486 1.2 24
  58.0645 0.9 18
  61.0068 1.3 26
  62.0139 1.8 36
  63.0216 4.8 97
  65.0378 12.6 256
  66.0461 0.5 10
  74.0139 3.3 67
  75.0218 1.6 32
  76.0303 1.2 24
  77.0375 43.6 888
  78.0458 1.7 34
  79.0543 1.1 22
  89.0372 5.9 120
  91.0531 10.6 216
  94.04 0.6 12
  95.0507 0.8 16
  102.0447 2.9 59
  103.0532 1.9 38
  105.0427 1.1 22
  115.0524 6.2 126
  127.0537 0.6 12
  128.0632 0.8 16
//