ACCESSION: MSBNK-BAFG-CSL23111010326
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-7900000000-1ea3efb5b46f4b2496d5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.0197 0.4 24
  51.0289 1.2 73
  56.0546 2.5 152
  57.074 2.4 146
  58.0699 0.6 36
  62.019 0.4 24
  63.0267 1.3 79
  65.0421 5.6 341
  74.0624 0.6 36
  75.0254 0.7 42
  77.0415 10.4 633
  77.0697 0.5 30
  78.0483 2.7 164
  79.0573 0.7 42
  89.0402 3.4 207
  91.056 8.5 517
  101.0413 0.6 36
  102.048 2.5 152
  102.075 0.4 24
  103.0556 4.1 249
  104.0645 0.9 54
  105.0706 0.5 30
  107.0503 0.4 24
  113.0436 0.5 30
  115.0557 16.4 999
  115.0951 0.7 42
  116.0619 0.5 30
  126.0488 1.6 97
  127.0553 4.4 268
  127.0776 0.5 30
  128.0627 6.5 395
  128.0792 0.9 54
  131.0495 2.2 134
  139.0529 1.1 67
  141.0713 0.8 48
  151.0551 1 60
  152.0621 2 121
  153.0689 0.9 54
//