ACCESSION: MSBNK-BAFG-CSL23111018895
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$SPLASH: splash10-05fr-5900000000-62e1e6c2a52ba58ed624
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  30.0339 16.2 131
  39.0225 3.2 25
  41.0379 8.9 72
  43.0171 5.6 45
  43.054 12.5 101
  44.0492 2.7 21
  45.0331 3.8 30
  55.0169 2.9 23
  56.0491 74.2 602
  57.0327 1.5 12
  58.0648 12.1 98
  65.0377 1.3 10
  72.0802 66.1 536
  74.0593 104.9 851
  77.0375 44 357
  79.0535 29.9 242
  84.0795 5.7 46
  91.0531 53.2 432
  93.0689 14.3 116
  98.0956 42.3 343
  100.1114 7.5 60
  102.044 2 16
  103.053 83.1 674
  104.06 3.1 25
  105.0689 67.3 546
  107.0482 2.9 23
  107.0833 1.6 12
  115.0533 17.3 140
  116.0607 11.1 90
  116.1056 60.1 488
  117.0684 7.8 63
  119.0472 3 24
  119.0833 6 48
  120.0564 5.1 41
  121.0636 108 877
  128.0611 3.3 26
  129.0688 11.6 94
  131.0476 8.7 70
  131.0843 23.8 193
  133.0638 123 999
  135.0796 11.1 90
  141.0678 12.5 101
  144.0562 19.3 156
  147.0788 10.3 83
  148.0739 29.6 240
  149.0564 1.3 10
  159.0789 65.6 532
  161.0951 2 16
  163.0842 16.4 133
  163.1098 2.5 20
  165.0889 15.2 123
  169.0733 1.6 12
  176.1052 9.9 80
  177.0907 8.1 65
  179.1047 2.6 21
  191.1047 29.4 238
  194.117 3.9 31
  218.1534 3.7 30
  226.1411 4.5 36
  250.1809 1.9 15
  268.1889 50.7 411
//