ACCESSION: MSBNK-BAFG-CSL23111010333
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 100 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$NAME: Nadolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₇NO₄
CH$EXACT_MASS: 309.194
CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O
CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3
CH$LINK: CAS 42200-33-9
CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 5.13 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 310.2013
MS$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$SPLASH: splash10-00or-5900000000-49a81c86f2b8d03c7627
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.029 0.8 34
  56.055 3.3 141
  57.0757 2.4 102
  58.0739 0.5 21
  63.0293 0.9 38
  65.0418 4.8 205
  74.0623 0.7 30
  75.0254 0.6 25
  77.042 11.3 484
  78.0471 1.9 81
  79.0574 1.2 51
  89.0407 2.8 120
  91.0571 12.6 540
  101.0379 0.5 21
  102.0466 1.8 77
  103.0553 4.8 205
  104.0639 0.7 30
  105.0724 0.4 17
  107.0497 0.5 21
  115.0552 23.3 999
  115.0802 0.5 21
  116.0626 1.5 64
  117.0715 0.6 25
  126.047 1.4 60
  127.0536 5.7 244
  127.0734 0.6 25
  128.0629 13.5 578
  129.0715 0.8 34
  131.0493 4 171
  132.0614 0.5 21
  139.0551 1.5 64
  141.0733 0.9 38
  144.059 0.9 38
  151.0565 1.1 47
  152.0617 3 128
  153.0697 1.5 64
//