ACCESSION: MSBNK-BAFG-CSL23111018888
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-9000000000-cde12dc26d9ad115b562
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  30.0336 8.6 104
  37.0068 3.8 46
  38.0024 1.9 23
  38.0148 3.1 37
  39.0227 21.1 255
  41.0381 12.3 148
  42.0337 1.4 16
  43.0539 2.5 30
  44.0489 1.4 16
  45.0322 2.6 31
  50.0144 9.5 115
  51.0226 52.6 636
  53.037 1.5 18
  56.0483 3.4 41
  58.0646 1.7 20
  62.0143 1.7 20
  63.0227 4.1 49
  65.0378 16.6 201
  66.0459 0.9 10
  74.0138 1.9 23
  75.0229 2.1 25
  76.0301 1.4 16
  77.0379 82.5 999
  78.0453 2.4 29
  79.055 2.6 31
  89.0375 6.9 83
  91.0528 22 266
  102.0453 5.1 61
  103.053 5 60
  105.0428 1.6 19
  115.0535 13.6 164
  127.0515 0.9 10
  128.0601 2.1 25
//