ACCESSION: MSBNK-BAFG-CSL2311106914
RECORD_TITLE: Propranolol; 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$NAME: Propranolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₂₁NO₂
CH$EXACT_MASS: 259.1572
CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12
CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
CH$LINK: CAS 525-66-6
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-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 7.356 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$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$SPLASH: splash10-004i-2900000000-ff1e080d6ea3477765b9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0564 38.2 325
  58.0709 23.2 197
  72.0845 8.4 71
  74.064 13.7 116
  77.0423 13.9 118
  84.0834 2.5 21
  89.0408 1.5 12
  91.0569 5.1 43
  100.1136 5.6 47
  101.0394 2 17
  102.0486 1.4 11
  115.0557 48 408
  116.0625 2.5 21
  116.1085 1.5 12
  117.0713 4.9 41
  126.0478 6 51
  127.0561 117.4 999
  128.0638 83.2 707
  129.0707 31.8 270
  139.055 4.7 39
  140.0642 3.1 26
  141.0706 4.6 39
  144.0568 2 17
  145.0658 3.1 26
  151.0553 2.8 23
  152.0635 17.5 148
  153.0713 36.6 311
  154.0789 12.2 103
  155.0621 3.1 26
  155.0865 7.6 64
  157.0664 2.9 24
  163.0553 1.2 10
  164.0637 4.7 39
  165.0712 24.8 211
  168.0585 6.1 51
  181.0681 2.6 22
//