ACCESSION: MSBNK-BAFG-CSL23111010331
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$SPLASH: splash10-0kna-2920000000-077006c803846fcd78c7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0557 22.4 357
  57.0748 7.6 121
  58.0686 0.6 9
  72.0472 0.9 14
  74.0642 30.6 488
  74.0966 0.7 11
  91.0567 3.4 54
  103.0558 0.6 9
  107.0488 1.5 23
  115.0552 3.1 49
  117.0702 5.4 86
  119.0872 0.9 14
  127.0538 2.8 44
  128.0633 3.7 59
  129.0701 5 79
  131.05 2.4 38
  131.0859 1.9 30
  132.0593 1 15
  133.0653 4.8 76
  141.0705 2.3 36
  143.0851 7.9 126
  144.0571 1.8 28
  145.0653 33.2 529
  145.0998 2.2 35
  147.0813 15.4 245
  153.0709 4.5 71
  154.0801 1.3 20
  155.0858 12.3 196
  157.0648 10.4 165
  158.0747 1.2 19
  159.0446 0.9 14
  159.081 25 398
  160.0525 0.8 12
  161.0591 2 31
  161.0974 1 15
  163.076 1.6 25
  165.07 4.6 73
  168.057 1.2 19
  170.0767 0.7 11
  171.0803 38.3 611
  172.0856 0.8 12
  173.0566 0.8 12
  173.0958 8.7 138
  174.0911 1.8 28
  175.0748 5.5 87
  183.0804 35.3 563
  189.09 1.5 23
  201.0913 62.6 999
  218.117 2.5 39
  219.1013 1.2 19
  236.1278 15.6 248
//