ACCESSION: MSBNK-BAFG-CSL23111013049
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$SPLASH: splash10-0pc0-8900000000-5d28491c0e9ddb3db879
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.034 1.8 31
  43.0183 1.1 18
  44.0503 1.9 32
  45.0341 0.6 10
  55.0184 1.4 24
  56.0498 7.4 127
  57.0696 2.2 37
  58.0659 57.9 999
  65.0392 0.9 15
  67.0547 2.5 43
  70.0656 2.6 44
  72.0813 1.3 22
  77.0395 11.5 198
  79.055 9.3 160
  84.0815 36.1 622
  86.0969 3.7 63
  91.0548 13.9 239
  93.0718 1.5 25
  102.0499 0.8 13
  102.0923 30.1 519
  103.0549 23 396
  104.0643 1 17
  105.0706 23 396
  107.0507 0.7 12
  115.0553 4.9 84
  116.0627 2.7 46
  117.0703 1.6 27
  119.049 0.8 13
  120.059 1.5 25
  121.065 5.7 98
  128.0609 0.9 15
  129.0704 2.8 48
  131.0493 1.3 22
  131.0857 4.9 84
  133.0656 31.2 538
  135.0818 5.4 93
  141.0694 3 51
  144.0577 6.4 110
  159.0809 6.6 113
  161.0952 0.6 10
  163.0881 4.1 70
  165.0914 1.3 22
  191.1127 1.1 18
//