ACCESSION: MSBNK-BAFG-CSL23111010323
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0zms-2940000000-3b50fd41cb08d8b5ae22
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.0541 14.7 318
  57.0741 5.7 123
  72.0481 1.4 30
  74.0637 21.1 457
  74.0959 0.6 13
  77.0416 0.5 10
  91.0557 4.6 99
  103.0565 0.7 15
  105.0693 1.3 28
  105.0896 0.6 13
  107.0504 1.4 30
  115.054 4.7 101
  116.0616 0.6 13
  117.07 4.6 99
  119.0844 0.9 19
  127.0539 3.6 78
  128.0619 5.9 127
  129.069 4.1 88
  131.0477 2.7 58
  131.0848 2 43
  132.0557 1.1 23
  133.0653 3.4 73
  135.0793 0.7 15
  141.0705 1.9 41
  143.085 6.1 132
  144.0551 1.5 32
  145.0644 23.5 509
  147.0794 9.7 210
  153.0696 4.6 99
  154.0771 1 21
  155.0547 0.6 13
  155.0627 0.5 10
  155.0848 8.5 184
  156.053 0.5 10
  157.0632 7.4 160
  159.0802 13.9 301
  160.0513 0.7 15
  161.0595 1.1 23
  161.0967 0.8 17
  163.0766 1 21
  165.0681 3.2 69
  168.0561 1.3 28
  169.0651 0.6 13
  170.0736 1.3 28
  171.0798 22.2 481
  173.0582 0.5 10
  173.095 5.8 125
  174.0896 1.6 34
  175.0744 3.6 78
  183.0798 21.6 468
  189.0903 1.5 32
  200.1043 0.7 15
  201.0905 46.1 999
  206.1149 0.5 10
  218.1162 4.5 97
  219.1011 2.1 45
  236.1269 30.8 667
//