ACCESSION: MSBNK-BAFG-CSL23111013046
RECORD_TITLE: C-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0zgi-5910000000-dc54a2a30a480a27ce50
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.0341 1.4 16
  43.0178 1.1 12
  44.0495 1.4 16
  56.0493 4.7 54
  57.0704 1.4 16
  58.0655 60.8 702
  67.0546 1.8 20
  70.0647 1.5 17
  72.0811 3.1 35
  77.0383 2.2 25
  79.0539 2.7 31
  84.0811 71.3 823
  86.0967 2.3 26
  91.0545 5.9 68
  102.0479 0.9 10
  102.0917 86.5 999
  103.0537 7.3 84
  105.0701 12 138
  115.053 2 23
  116.0619 1.3 15
  117.0712 1.7 19
  121.0659 5.1 58
  129.0691 2 23
  131.0484 1.7 19
  131.0852 10 115
  133.0651 46.1 532
  135.0804 6.5 75
  141.0703 4.3 49
  144.0573 4.5 51
  147.0782 1.7 19
  149.0958 1.1 12
  159.0809 32 369
  161.0953 4.6 53
  163.0884 3.8 43
  165.0911 10.2 117
  177.091 4.5 51
  191.1063 23.5 271
  204.1385 10.2 117
  236.1668 1.3 15
  254.1757 47.2 545
//