ACCESSION: MSBNK-BAFG-CSL23111018897
RECORD_TITLE: 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$NAME: Metoprolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-05gi-5900000000-48f0b6e7f9a9ca92a9b5
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  30.0338 22.7 112
  39.0221 3.5 17
  41.0382 11.6 57
  43.0177 10.8 53
  43.054 15.9 79
  44.0491 4.2 20
  45.033 5.5 27
  55.0174 4.1 20
  56.0495 126.8 630
  57.0333 2.3 11
  58.0647 17.8 88
  65.038 2.1 10
  72.0803 80 397
  74.0597 151 750
  77.0381 51.2 254
  79.0536 39.7 197
  84.0804 7.4 36
  91.0534 83.3 414
  93.0694 24.3 120
  98.0959 47.7 237
  100.1112 11.3 56
  102.0453 2.6 12
  103.0536 113.5 564
  104.0608 3.1 15
  105.0691 110.8 550
  107.048 6.2 30
  107.0844 3.8 18
  115.0535 25.2 125
  116.0615 17 84
  116.1064 58.6 291
  117.0693 12.8 63
  119.0483 3.8 18
  119.0847 9.7 48
  120.0565 6.3 31
  120.077 2.6 12
  121.0642 164.2 816
  128.0608 3.9 19
  129.0697 19.1 94
  131.0477 9.5 47
  131.0849 37.6 186
  133.0642 201 999
  135.08 23.5 116
  141.0685 20.9 103
  144.0562 35.5 176
  147.0788 17.8 88
  148.0749 45.1 224
  149.0608 2.1 10
  159.0796 74.8 371
  163.0852 31.3 155
  165.09 11.8 58
  169.0743 2.9 14
  176.106 4.8 23
  177.089 6 29
  179.1055 2.2 10
  191.1055 14.8 73
  268.1899 2.5 12
//