ACCESSION: MSBNK-BAFG-CSL23111012082
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-014m-3930000000-d4621334202cc1fb666f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0499 21.6 201
  58.0657 2.3 21
  72.0812 24 223
  74.0604 18.7 174
  79.0545 1.8 16
  89.0388 1.1 10
  91.0548 4.4 41
  95.0498 1.5 13
  98.0969 22.3 208
  107.0488 1.8 16
  109.0655 2.5 23
  115.0537 1.3 12
  116.1075 21.9 204
  117.0702 3.6 33
  119.0495 5.4 50
  123.0439 2.3 21
  133.0662 2.1 19
  135.0459 2.7 25
  137.06 5.3 49
  145.0654 107.1 999
  162.0915 3.2 29
  163.0501 3.3 30
  163.0766 3.7 34
  165.0549 31.9 297
  179.0704 3.4 31
  191.0715 89.4 833
  226.1086 26.6 248
  250.1444 5.1 47
  268.1551 86.8 809
//