ACCESSION: MSBNK-BAFG-CSL2311094848
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.619 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$SPLASH: splash10-00kb-3910000000-612644d26a894ff3108a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  56.0547 4.5 198
  58.0718 0.8 35
  72.0838 2.5 110
  74.0623 6.5 286
  77.041 1.5 66
  79.0572 1.2 52
  89.0394 2.3 101
  91.0558 4.1 180
  91.0787 0.4 17
  93.0713 1.4 61
  98.0966 1 44
  103.0556 0.5 22
  105.0698 1.4 61
  106.065 1.5 66
  107.0492 4.6 202
  115.0536 4.4 193
  116.0497 1.1 48
  116.1061 4.2 184
  117.0337 0.4 17
  117.0702 2.6 114
  119.0494 2.3 101
  119.0901 0.5 22
  121.0634 1.9 83
  127.0542 0.9 39
  131.0504 0.5 22
  133.0639 7.8 343
  134.0591 1.7 74
  144.0566 0.6 26
  145.0648 22.7 999
  147.0444 0.9 39
  162.0672 0.4 17
  162.0912 1.9 83
  163.0718 0.4 17
  164.069 1.2 52
  173.0584 1.4 61
  178.087 2.2 96
  180.1018 0.9 39
  190.0843 5.8 255
  208.0951 1.8 79
  225.1233 2 88
  267.17 6 264
//