ACCESSION: MSBNK-BAFG-CSL23111012081
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 4.893 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$SPLASH: splash10-05ot-8900000000-8f0fdbcd7f706477621c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  39.0232 0.8 16
  41.0388 2.2 44
  43.0545 2.1 42
  56.0498 21 422
  57.0331 0.6 12
  58.0653 2.9 58
  63.0234 0.6 12
  65.0386 1.9 38
  67.0553 0.7 14
  72.081 4.3 86
  74.0601 6.1 122
  77.039 13.3 267
  79.0546 20.6 414
  81.0693 2.1 42
  84.0802 1 20
  89.0388 11.6 233
  91.0547 22.5 453
  93.0694 0.9 18
  95.0492 4.2 84
  98.0966 1.4 28
  100.1118 1.2 24
  105.0353 0.8 16
  105.0701 1.6 32
  107.0492 8.9 179
  109.0644 2.6 52
  115.0541 16.1 324
  116.0638 1 20
  116.1081 1 20
  117.0329 1.6 32
  117.07 12.2 245
  119.0494 5.9 118
  121.0667 0.9 18
  123.0437 2.6 52
  127.0539 3.1 62
  131.047 1 20
  133.0648 1.5 30
  135.0441 5.3 106
  137.0596 2.7 54
  144.0574 2.3 46
  145.065 49.6 999
  163.0496 4.8 96
  163.0747 0.5 10
  165.0539 2.1 42
  191.0709 0.8 16
//