ACCESSION: MSBNK-BAFG-CSL23111012079
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$SPLASH: splash10-0002-4900000000-a8e28752570900dfd18a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.0392 1.1 10
  43.0546 1.4 13
  56.0498 24 230
  58.0647 2.9 27
  72.0812 12.8 122
  74.0602 10.4 99
  77.039 4.3 41
  79.0543 10.6 101
  81.0705 1.9 18
  84.0799 1.4 13
  89.0384 3.1 29
  91.0546 16 153
  93.0705 1.6 15
  95.0498 4.1 39
  98.0963 6.6 63
  100.1113 1.7 16
  105.0709 1.5 14
  107.0491 6.7 64
  109.0646 4.9 46
  115.0551 7.5 71
  116.1071 6.5 62
  117.0338 2.2 21
  117.0701 10.7 102
  119.0492 10.3 98
  123.0445 3.7 35
  127.0549 1.6 15
  133.0644 3.2 30
  135.044 6.8 65
  137.06 7.8 74
  144.0571 1.1 10
  145.0652 104.2 999
  163.0505 9.2 88
  163.0739 2.8 26
  165.0554 16.9 162
  191.0703 10.5 100
  226.1067 1.1 10
//