ACCESSION: MSBNK-BAFG-CSL2311096159
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: Alpha-hydroxy-metoprolol
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₂₅NO₄
CH$EXACT_MASS: 283.1784
CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1
CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3
CH$LINK: CAS 56392-16-6
CH$LINK: INCHIKEY OFRYBPCSEMMZHR-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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 284.1856
MS$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$SPLASH: splash10-05ur-6920000000-9fbd12464208c90d0d5c
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  43.0274 1.8 23
  44.0603 0.8 10
  45.0437 5 66
  56.0564 35.3 470
  58.0704 5.9 78
  65.0448 1.7 22
  70.0691 9.2 122
  72.0849 31.1 414
  74.0638 56.1 747
  75.0466 6.2 82
  77.0417 14.1 187
  78.0486 1.4 18
  79.0572 11 146
  84.0846 2.2 29
  88.0764 1.3 17
  91.0562 38.6 514
  93.0719 3.2 42
  98.0977 27.8 370
  100.1116 2.9 38
  103.0545 21 279
  105.0349 1.6 21
  105.0705 32.1 427
  106.0424 9.6 127
  107.0485 9.5 126
  115.055 6.1 81
  116.0663 1.1 14
  116.1072 43.2 575
  117.0698 8.4 111
  118.0399 4.6 61
  119.0487 23.5 313
  119.0834 2.3 30
  120.0562 1.1 14
  121.0638 7 93
  127.0533 3 39
  128.0635 6.5 86
  129.0703 12.8 170
  131.049 3.4 45
  131.0823 1.3 17
  132.0562 0.9 11
  133.0649 30 399
  134.0728 7.9 105
  135.043 0.8 10
  135.0807 3.5 46
  144.0553 1.2 15
  145.0641 7.6 101
  146.07 1.4 18
  147.0451 3.8 50
  147.0797 6.9 91
  148.0528 1.8 23
  149.06 9.3 123
  150.0913 1.3 17
  151.0752 10.6 141
  157.0642 6.6 87
  159.0792 2.2 29
  161.0951 2.7 35
  162.0676 2.4 31
  163.074 12.9 171
  168.1011 1.8 23
  174.0659 0.9 11
  174.091 0.8 10
  175.0753 8.7 115
  177.0909 6.6 87
  179.0819 0.8 10
  181.0859 4.2 55
  189.0902 9.2 122
  192.1379 1.9 25
  206.116 2.2 29
  207.1007 17 226
  210.1474 1.4 18
  224.1261 9.4 125
  242.1402 2.1 27
  248.1647 2.5 33
  266.1765 3.2 42
  284.1862 75 999
//