ACCESSION: MSBNK-BAFG-CSL2311106924
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-3900000000-664523adeedeb969b0bc
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  44.0575 0.6 10
  56.0555 10 176
  58.0708 8 140
  65.0427 3.9 68
  72.0836 2.2 38
  74.019 1.9 33
  74.0633 1.9 33
  75.0264 6 105
  76.0346 1.4 24
  77.0425 43.1 759
  77.0766 0.9 15
  78.0498 5.2 91
  87.0259 0.8 14
  88.0348 0.6 10
  89.0413 8.7 153
  91.0566 5.6 98
  100.1154 0.7 12
  101.0399 8.7 153
  102.0475 12.7 223
  113.039 1 17
  114.0472 1.1 19
  115.0554 36.7 646
  116.061 1 17
  117.0703 0.6 10
  125.0392 1.2 21
  126.0475 17.7 311
  127.0557 47.5 836
  128.0633 56.7 999
  129.0459 1.6 28
  129.0722 0.9 15
  138.0486 0.7 12
  139.0554 9.1 160
  144.0586 0.7 12
  150.0469 1.1 19
  151.0545 5.6 98
  152.0627 18.2 320
  153.0701 4.6 81
  155.0583 2 35
  163.054 4.1 72
  164.0623 2.5 44
  165.0701 1.8 31
//