ACCESSION: MSBNK-BAFG-CSL23111010336
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00or-3900000000-d69ad60fa16a4825a8a1
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  43.0254 0.4 14
  51.0277 0.7 25
  56.0544 7.3 267
  57.0741 3.2 117
  65.0425 1.7 62
  74.0629 2 73
  77.0409 7.4 270
  78.0492 1.3 47
  79.0562 1.2 43
  89.0402 1 36
  91.0564 19.2 702
  102.0465 0.7 25
  103.0563 4.5 164
  104.0635 1.7 62
  105.071 2.4 87
  107.0495 2.2 80
  115.0551 27.3 999
  115.0906 0.7 25
  115.1046 0.5 18
  116.0628 3.3 120
  117.0706 2.7 98
  118.0424 0.5 18
  119.0856 0.4 14
  126.0461 1.1 40
  127.0554 10.3 376
  127.0805 0.6 21
  128.0625 23.1 845
  129.0692 2.8 102
  131.0494 6.9 252
  131.0798 0.6 21
  132.0579 2 73
  133.0671 0.6 21
  139.0544 0.8 29
  140.0665 0.5 18
  141.0694 2.3 84
  143.0482 0.4 14
  144.0573 2.1 76
  145.065 2.2 80
  147.0804 0.4 14
  151.0548 0.8 29
  152.0615 3 109
  153.0692 3.9 142
  154.0775 1 36
  155.0841 0.8 29
  157.066 1 36
  158.0681 0.5 18
  165.0703 1.5 54
  168.0579 0.8 29
  169.0645 0.6 21
  181.0627 0.7 25
//