ACCESSION: MSBNK-BAFG-CSL23111010332
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ou-2900000000-411ca97d6435fe9f0984
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  43.0257 0.4 16
  56.055 9.7 407
  57.0743 3.6 151
  65.0424 1.2 50
  74.0619 4 167
  77.0412 3.9 163
  77.0579 0.6 25
  78.0518 0.6 25
  79.0565 1.6 67
  89.0388 0.5 20
  91.0567 18 755
  91.0903 0.5 20
  102.0462 0.8 33
  103.0552 2.9 121
  104.0625 1.2 50
  105.0712 3.1 130
  107.0495 4 167
  115.0552 23.8 999
  116.0625 3.4 142
  116.0836 0.5 20
  117.0703 6.8 285
  119.0876 0.6 25
  126.0458 0.6 25
  127.0547 13.2 554
  127.0874 0.5 20
  127.1083 0.5 20
  128.0624 22.7 952
  129.0711 4 167
  130.0833 0.7 29
  131.0488 4.2 176
  131.0614 1 41
  131.0836 0.9 37
  132.057 3.2 134
  133.0653 1.9 79
  139.0561 0.9 37
  140.0603 0.4 16
  141.0682 2.5 104
  142.0743 0.5 20
  143.0841 1.3 54
  144.0558 3.8 159
  144.0814 0.4 16
  145.0646 6.1 256
  147.08 2 83
  151.0535 0.6 25
  152.0619 2.6 109
  153.0693 6.3 264
  154.0767 1.8 75
  155.0516 0.6 25
  155.0844 2.5 104
  157.0658 2.9 121
  159.0811 0.9 37
  160.0509 0.6 25
  165.069 1.1 46
  165.0805 0.7 29
  168.0547 1.5 62
  169.064 0.7 29
  171.0785 0.7 29
  181.0685 0.6 25
  183.0792 0.8 33
//