ACCESSION: MSBNK-BAFG-CSL23111010328
RECORD_TITLE: Nadolol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0aba-2900000000-a26afe405703f7603dd9
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  56.0552 17 650
  57.0744 7 267
  58.0692 0.4 15
  72.0485 0.7 26
  74.0638 15.8 604
  74.0846 0.8 30
  74.097 0.6 22
  77.0417 0.6 22
  79.0577 0.9 34
  91.057 10.2 390
  103.056 0.9 34
  105.0705 2.1 80
  107.0499 2.6 99
  115.0554 9.7 371
  116.0628 0.6 22
  117.0705 9.7 371
  119.0875 1.7 65
  127.0552 5.7 218
  128.0627 13.4 512
  128.0918 0.6 22
  129.0697 7 267
  130.078 1.2 45
  131.0496 4.4 168
  131.0854 2.2 84
  132.0574 2.4 91
  132.0778 0.6 22
  133.0646 5.4 206
  141.0697 1.9 72
  143.052 0.7 26
  143.0854 9.2 352
  144.056 3.9 149
  145.0647 26.1 999
  145.1004 1.6 61
  147.0803 12.6 482
  152.0636 0.9 34
  153.0692 7.9 302
  154.0786 2.2 84
  155.0664 0.6 22
  155.0857 10.5 401
  157.0644 7.8 298
  158.0728 1.2 45
  159.0433 0.7 26
  159.0801 13.5 516
  160.0514 0.9 34
  161.0607 0.9 34
  161.0929 0.6 22
  163.076 0.8 30
  165.0703 4.3 164
  168.057 1.6 61
  169.0654 0.6 22
  170.0739 1.1 42
  171.0799 16.4 627
  171.1017 0.4 15
  172.0892 1 38
  173.0597 0.5 19
  173.0949 3.1 118
  174.0879 1.5 57
  175.0771 1 38
  181.0651 0.5 19
  183.0803 17.7 677
  201.0906 7.5 287
  236.1282 1.1 42
//