ACCESSION: MSBNK-BAFG-CSL2311094856
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.619 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$SPLASH: splash10-0arc-6900000000-467f1ebe98b4e5fa7260
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0547 3.2 280
  65.0415 0.7 61
  72.0842 0.5 43
  74.0631 2 175
  77.0409 6.1 534
  79.0566 2.6 227
  89.0399 7.7 674
  91.055 11.4 999
  93.07 1.2 105
  103.0532 1.3 113
  105.0689 2.1 184
  105.0871 0.6 52
  106.0637 1.7 148
  107.0487 10.8 946
  115.0542 8.7 762
  116.0492 1.3 113
  116.0625 0.8 70
  117.0327 0.7 61
  117.0686 3.5 306
  119.0492 1.5 131
  121.0636 0.4 35
  127.0535 1.4 122
  131.0479 0.5 43
  133.0645 3.4 297
  134.0591 0.8 70
  144.0568 1.2 105
  145.0645 6.4 560
  147.0449 0.7 61
//