ACCESSION: MSBNK-BAFG-CSL23111013050
RECORD_TITLE: C-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0pc0-8910000000-ec9f36cb4eadb7ab519c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  41.039 0.6 13
  42.0343 1.5 32
  43.0188 1 21
  44.0501 1.9 41
  45.0341 0.9 19
  51.0237 0.8 17
  55.0193 1.1 23
  56.0504 5.4 117
  57.0698 1.4 30
  58.0658 45.8 999
  65.0385 0.9 19
  67.0541 1.7 37
  70.0655 1.9 41
  72.0804 1.3 28
  77.0393 16.2 353
  79.0546 9.8 213
  84.0813 33.1 721
  86.0972 2.5 54
  91.0549 11.6 253
  92.0614 0.5 10
  93.0699 0.9 19
  102.0469 1.1 23
  102.0922 31.7 691
  103.055 20.4 444
  104.0635 1 21
  105.0348 0.6 13
  105.0703 14.5 316
  107.0498 0.7 15
  115.0548 5.2 113
  116.0626 2.8 61
  117.0718 1.5 32
  119.0495 1 21
  120.0577 0.8 17
  121.0642 4.2 91
  128.0627 0.9 19
  129.0717 1.8 39
  131.0507 1.3 28
  131.0859 3.9 85
  133.0656 23.1 503
  135.0803 3.8 82
  141.0708 3 65
  144.0589 5.1 111
  147.0794 0.6 13
  149.0937 0.6 13
  159.0809 11.5 250
  161.0962 1.8 39
  163.0875 2.5 54
  165.0916 2.5 54
  177.0923 2 43
  191.107 6.2 135
  204.1391 2.7 58
  254.1761 17.6 383
//