ACCESSION: MSBNK-BAFG-CSL23111018892
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 120 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$NAME: Metoprolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS 51384-51-1
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 6.14 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$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$SPLASH: splash10-0udi-9000000000-7d491e61f36e508c8742
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  30.0338 5.1 111
  35.9984 1 21
  37.007 4.8 104
  38.0023 1.6 34
  38.0147 4.4 95
  39.0231 25.1 547
  41.038 8.8 191
  42.0332 2.2 47
  43.0417 0.5 10
  43.0531 0.8 17
  44.049 1.5 32
  45.0332 1.7 37
  49.0073 1.6 34
  50.0145 15.3 333
  51.0227 45.8 999
  52.0298 0.5 10
  53.0125 0.6 13
  56.049 0.9 19
  58.0654 0.7 15
  61.0065 1.2 26
  62.0155 3.2 69
  63.0218 4.5 98
  65.038 9.7 211
  66.045 0.5 10
  74.0136 3.9 85
  75.0219 1.5 32
  76.0288 0.9 19
  77.0377 21.9 477
  78.0458 1.4 30
  89.0374 4.4 95
  91.0531 5.4 117
  102.0448 1.8 39
  103.0537 0.9 19
  105.0453 0.5 10
  115.0527 2.9 63
  127.0493 0.5 10
//