MassBank Record: MSBNK-BAFG-CSL2311094849
ACCESSION: MSBNK-BAFG-CSL2311094849
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; 70 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$NAME: Atenolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.163
CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS
29122-68-7
CH$LINK: INCHIKEY
METKIMKYRPQLGS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
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: splash10-05rc-9600000000-c5a5e974726b415737a4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0531 2.4 217
65.0429 2.7 245
72.084 0.6 54
74.062 1.2 108
77.0411 10.4 944
79.0562 3.7 336
89.0409 11 999
91.0556 10 908
91.0812 0.7 63
93.0728 0.6 54
103.0553 1.3 118
105.0707 1.1 99
106.0652 1.2 108
107.0494 9.8 890
107.0684 0.5 45
115.0541 8.9 808
116.0492 1.2 108
116.0624 0.9 81
117.0577 0.4 36
117.0699 1.2 108
119.0483 0.5 45
121.0624 0.6 54
127.0547 0.5 45
131.0501 0.8 72
133.0654 0.9 81
144.0534 0.6 54
145.0644 1.9 172
//