ACCESSION: MSBNK-BAFG-CSL23111010327
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00or-4900000000-81cefbabf3ab7d052f95
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  56.0544 3.7 141
  57.0749 2 76
  63.0312 0.7 26
  65.0423 2.8 106
  74.0625 1.4 53
  75.0243 0.4 15
  77.0413 9.5 362
  77.0744 0.7 26
  78.0481 1.5 57
  78.0594 0.5 19
  79.0572 1.3 49
  89.0401 2.1 80
  91.0562 17 648
  101.0435 0.6 22
  102.0489 1.3 49
  102.0583 0.5 19
  103.0553 4.8 183
  104.0634 1.2 45
  105.0714 1.3 49
  107.0509 1.4 53
  115.0555 26.2 999
  116.0617 3.2 122
  117.0711 1.5 57
  126.0465 1.4 53
  127.0547 8.9 339
  128.0626 17.7 674
  129.0691 1.5 57
  131.0493 5.3 202
  132.0596 1.4 53
  139.0535 1.5 57
  140.0622 0.5 19
  141.0705 1.7 64
  144.0591 0.9 34
  145.0642 0.7 26
  150.0492 0.5 19
  151.0545 0.7 26
  152.0616 3 114
  153.0688 2.1 80
  157.0626 0.7 26
  165.0744 0.7 26
  168.0549 0.4 15
//