ACCESSION: MSBNK-BAFG-CSL2311093084
RECORD_TITLE: Hydroxyatenolol; LC-ESI-QTOF; MS2; 50 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$NAME: Hydroxyatenolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₂₂N₂O₄
CH$EXACT_MASS: 282.158
CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O
CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19)
CH$LINK: CAS 68373-10-4
CH$LINK: INCHIKEY GSZUNNBDULASMA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 3.214 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 283.1652
MS$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$SPLASH: splash10-00di-9600000000-eba05098990fac633feb
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0561 4 644
  72.0853 1 161
  74.0625 6.2 999
  77.0398 0.8 128
  95.0496 0.8 128
  98.0981 0.6 96
  104.0497 0.4 64
  105.0702 0.8 128
  116.106 2.4 386
  122.0599 2.5 402
  132.0444 0.4 64
  133.0494 0.5 80
  145.0275 0.6 96
  148.0727 1 161
  160.073 0.5 80
//