ACCESSION: MSBNK-BAFG-CSL2311106920
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-9700000000-be79a816a8a9dbe05187
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0493 0.4 15
  44.0591 1.9 74
  52.037 0.9 35
  56.0541 4.2 165
  58.0703 2.8 110
  65.0428 4.4 173
  73.0109 1 39
  74.0183 9 353
  75.0262 12.8 503
  75.0628 0.4 15
  76.0342 4.7 184
  77.0419 25.4 999
  78.0484 5.1 200
  85.0097 0.6 23
  86.0176 2.5 98
  87.025 2.3 90
  88.0353 0.6 23
  89.0412 8 314
  91.0575 1.2 47
  98.0163 1.8 70
  99.0243 1.1 43
  100.0314 0.4 15
  101.0401 3.4 133
  102.0471 11.5 452
  102.0703 0.5 19
  113.0384 1.3 51
  114.0475 0.8 31
  115.0551 11.2 440
  126.047 10.9 428
  127.055 9 353
  128.0626 8.9 350
  138.0478 0.4 15
  139.0557 1.8 70
  150.0472 2.1 82
  151.0548 2.7 106
  152.0633 4.6 180
  162.0467 0.7 27
  163.0536 1.7 66
//