MassBank Record: MSBNK-BAFG-CSL23111012076
ACCESSION: MSBNK-BAFG-CSL23111012076
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; 140 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$NAME: Atenolol acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H21NO4
CH$EXACT_MASS: 267.1471
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O
CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
CH$LINK: CAS
56392-14-4
CH$LINK: INCHIKEY
PUQIRTNPJRFRCZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 4.893 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
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: splash10-0w29-9000000000-30e0f948f510fe6c16a3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
37.0074 1 112
38.0153 0.8 89
39.0235 3.9 437
41.0392 2.8 314
43.0547 0.8 89
44.0502 0.7 78
49.0083 0.7 78
50.0159 4.1 460
51.0234 8.9 999
56.0503 1 112
58.0654 0.9 101
61.0071 1.1 123
62.0153 2.7 303
63.0232 4.6 516
65.0385 1.5 168
74.014 0.4 44
77.0389 4.4 493
89.0388 1 112
91.0532 0.5 56
115.0539 0.6 67
//