ACCESSION: MSBNK-BAFG-CSL23111013044
RECORD_TITLE: C-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 100 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$NAME: C-desmethyl-metoprolol
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₄H₂₃NO₃
CH$EXACT_MASS: 253.1678
CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O
CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3
CH$LINK: CAS 109632-08-8
CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 5.422 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.1751
MS$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$SPLASH: splash10-0fb9-9000000000-8650a755a5eaafbd602f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0233 1.6 72
  41.0384 0.8 36
  44.0498 1 45
  45.0332 0.6 27
  50.0151 2.5 113
  51.0232 10.6 479
  56.0491 0.9 40
  58.0652 6.1 275
  62.0158 0.5 22
  63.0221 1.1 49
  65.0386 3.6 162
  70.0643 0.5 22
  74.0146 0.5 22
  76.0314 0.6 27
  77.0386 22.1 999
  78.0459 0.7 31
  79.0537 1.1 49
  89.0379 1.6 72
  91.054 4.9 221
  102.0475 1.1 49
  103.0538 1.1 49
  105.0424 0.5 22
  115.0538 1.9 85
//