ACCESSION: MSBNK-BAFG-CSL23111013054
RECORD_TITLE: C-desmethyl-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$NAME: C-desmethyl-metoprolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0pdi-9600000000-1ba75dad37e5ae5eee4a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  41.039 0.5 15
  42.034 1 31
  43.0187 0.5 15
  44.0495 2.3 72
  45.0334 0.9 28
  51.0234 0.7 21
  55.0179 1.1 34
  56.0497 6.5 203
  57.0704 1.4 43
  58.0654 31.9 999
  65.0382 1 31
  67.055 1.3 40
  70.0649 2 62
  77.0386 22.7 710
  79.0538 13.1 410
  84.0807 13.6 425
  86.0959 2.4 75
  91.0538 13.6 425
  92.0631 0.9 28
  93.07 1.3 40
  102.048 2 62
  102.0915 7.7 241
  103.0543 26.7 836
  104.0595 1.7 53
  105.035 0.6 18
  105.0699 13.6 425
  107.0493 0.8 25
  115.0533 6 187
  116.062 3.2 100
  117.0696 0.8 25
  119.049 1.4 43
  120.0583 1.5 46
  121.0651 2.5 78
  128.0599 1.1 34
  129.0699 1.2 37
  131.0472 0.8 25
  131.0863 1 31
  133.0646 6.5 203
  135.0815 0.9 28
  141.0702 1.1 34
  144.0562 3.7 115
  163.0876 0.5 15
//