ACCESSION: MSBNK-BAFG-CSL23111010325
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00or-2900000000-e3675612f561869ed14d
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  56.0551 12.4 658
  57.0733 3.9 207
  65.0424 0.7 37
  74.0626 7.5 398
  74.084 1 53
  77.0407 2.6 138
  79.058 0.8 42
  91.0568 16.2 860
  91.0791 0.5 26
  91.0886 0.4 21
  91.0975 0.5 26
  103.055 2 106
  104.0632 0.4 21
  105.0706 4.3 228
  107.0509 3.5 185
  115.0553 18.3 972
  115.0838 0.4 21
  116.0624 1.9 100
  116.0769 0.5 26
  117.0709 9.4 499
  118.0421 0.6 31
  119.0863 1.1 58
  127.055 11.8 627
  127.086 0.5 26
  128.0627 18.8 999
  129.0703 7.7 409
  130.0811 0.8 42
  131.0497 5 265
  131.0863 2.5 132
  132.0572 3.5 185
  133.0649 3.1 164
  135.0793 0.5 26
  140.0629 0.5 26
  141.0699 3.4 180
  142.0776 0.5 26
  143.0515 0.6 31
  143.0856 4.7 249
  144.0571 3.2 170
  145.0651 15.1 802
  145.0971 1.1 58
  147.0802 5.7 302
  152.0626 1.9 100
  153.0702 7.6 403
  154.0765 3.9 207
  155.0655 1 53
  155.0853 5.6 297
  156.0577 0.8 42
  157.0645 6 318
  158.071 0.7 37
  159.08 6 318
  160.0511 0.9 47
  165.0686 4 212
  168.0568 1.7 90
  169.0649 1.3 69
  170.0722 0.8 42
  171.0797 5 265
  173.0975 0.6 31
  174.0878 0.5 26
  181.0645 0.6 31
  183.0798 6.1 324
  201.0933 0.6 31
//