MassBank Record: MSBNK-BAFG-CSL2311093084
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
//