MassBank Record: MSBNK-BAFG-CSL23111012087
ACCESSION: MSBNK-BAFG-CSL23111012087
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-00ke-4920000000-8dd02c4f335db601228b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
39.0244 0.6 12
41.0388 1 20
43.0541 1.2 24
56.0496 13.7 279
58.0647 1.9 38
65.0378 0.8 16
72.0809 7.5 152
74.0598 7.6 154
77.0385 4.7 95
79.0546 7.3 148
81.0707 1 20
84.0804 0.7 14
89.0391 4.4 89
91.0552 9.7 197
95.0491 2.6 53
98.0966 5.6 114
100.1137 0.8 16
105.0705 0.6 12
107.0496 4.3 87
109.0648 2.3 46
115.0552 6.5 132
116.0641 0.6 12
116.1063 6 122
117.0355 1.3 26
117.0694 5.6 114
119.05 4.6 93
121.0639 0.7 14
123.0449 1.9 38
127.0565 1.2 24
133.0649 1.2 24
135.0446 3.5 71
137.0597 2.9 59
144.0583 0.9 18
145.0658 49 999
162.0934 0.6 12
163.0508 3.6 73
163.0767 1.6 32
165.0548 10.9 222
179.0722 1.5 30
191.0707 17.3 352
226.1069 7 142
250.1425 1.2 24
268.1548 23.9 487
//