ACCESSION: MSBNK-BAFG-CSL2311094850
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$SPLASH: splash10-006t-3900000000-1eb46dba1a839572b7f6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0547 10.6 223
  58.0705 1 21
  72.0842 4.9 103
  74.063 14.2 299
  77.0402 1.3 27
  79.0577 0.9 19
  84.0815 0.5 10
  89.0393 1.5 31
  91.0554 4.2 88
  93.0713 2.2 46
  98.0978 2.8 59
  103.0563 0.7 14
  105.0703 2.3 48
  106.065 1.7 35
  107.0485 5.7 120
  115.0537 2.8 59
  116.0485 1.1 23
  116.1055 4.7 99
  117.0692 5.2 109
  119.0481 4.5 95
  119.0903 0.8 16
  121.0647 5.9 124
  122.0609 1.1 23
  127.0536 1 21
  131.0476 1.1 23
  133.0647 17.4 367
  134.0601 3.7 78
  145.0645 47.3 999
  147.0443 3.5 73
  152.0712 0.6 12
  162.066 0.9 19
  162.0918 2 42
  163.0774 0.7 14
  164.0702 2.7 57
  173.0605 2.2 46
  178.0863 3.5 73
  190.085 3.7 78
  208.0934 1 21
  225.1231 0.6 12
  267.1686 0.6 12
//