ACCESSION: MSBNK-BAFG-CSL2311094851
RECORD_TITLE: Atenolol; 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$NAME: Atenolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-05mk-4900000000-7e46f0fca2cec1b8e695
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0553 6.8 331
  58.0701 0.6 29
  65.0433 0.6 29
  72.0841 1.5 73
  74.0634 4.7 229
  77.0414 4 194
  77.0574 0.6 29
  79.0563 2.1 102
  84.0862 0.4 19
  89.0396 5 243
  91.0561 9 438
  91.0833 0.4 19
  93.0717 2.2 107
  98.0948 0.5 24
  103.0541 0.8 38
  105.0692 3.1 151
  106.0648 2.7 131
  107.0485 7.7 375
  115.0535 8.1 394
  116.0497 1.8 87
  117.0313 0.9 43
  117.0684 5.6 272
  119.0487 2.3 112
  119.0806 0.5 24
  121.0644 1.9 92
  127.0537 1.3 63
  131.0497 0.4 19
  133.0642 9.2 448
  134.0602 2.3 112
  144.0555 1 48
  145.0643 20.5 999
  147.0436 1.1 53
//