ACCESSION: MSBNK-BAFG-CSL23111013048
RECORD_TITLE: C-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9000000000-10b1568a9b47f7253df6
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0236 1 31
  41.0391 0.7 22
  42.034 0.5 15
  44.0503 1.2 38
  45.0337 0.9 28
  50.0155 1.6 50
  51.0236 9.6 304
  56.0494 1.5 47
  58.0657 8 253
  63.0237 0.9 28
  65.0388 3.8 120
  70.0646 0.7 22
  77.0391 31.5 999
  78.0472 1.5 47
  79.0547 2.2 69
  84.081 0.8 25
  86.097 0.8 25
  89.0396 1.3 41
  91.0549 8.2 260
  102.0467 2.1 66
  103.0546 2.1 66
  115.0552 3.1 98
  128.0638 0.5 15
//