MassBank Record: MSBNK-BAFG-CSL23111012085
ACCESSION: MSBNK-BAFG-CSL23111012085
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-00or-9500000000-efa0bdfcc66d570633ec
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
39.0232 1 40
41.0393 2.3 92
43.0544 2.1 84
44.0494 0.5 20
51.0227 1.1 44
55.0191 0.5 20
56.0495 12.1 485
57.0343 0.5 20
58.0653 1.9 76
63.0232 1 40
65.0391 2.7 108
67.055 1.1 44
72.0813 1.6 64
74.0602 2.4 96
77.0389 24.9 999
79.0545 21.9 878
81.0697 1.6 64
84.0811 0.6 24
89.0383 16.9 678
91.0543 24.5 982
94.0418 0.5 20
95.049 2.5 100
100.1133 0.6 24
103.0547 0.6 24
105.0342 0.6 24
105.0717 1.1 44
107.0487 8.7 349
109.0652 1.4 56
115.0546 20.7 830
116.0631 1.3 52
117.0317 0.5 20
117.0694 7.9 316
119.0503 2.1 84
123.043 1.1 44
127.0545 2.8 112
131.049 0.6 24
133.0638 0.6 24
135.0457 1.1 44
137.0597 0.9 36
144.0568 2.6 104
145.0643 15.6 625
163.05 1.4 56
//