ACCESSION: MSBNK-BAFG-CSL2311106912
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004i-9400000000-79d5a75cab4f998ee11a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  42.0446 0.9 69
  44.0572 1.5 115
  52.0369 0.5 38
  56.0552 2 153
  58.0707 1.7 130
  65.0423 3.2 245
  73.0122 0.8 61
  74.0188 11.3 868
  75.026 12 922
  76.0337 4.7 361
  77.0412 13 999
  78.0486 2.9 222
  78.0682 0.5 38
  85.0079 0.6 46
  86.0163 2.1 161
  87.0249 2.1 161
  88.0319 0.4 30
  89.0402 5.8 445
  91.0549 0.4 30
  98.0165 2.4 184
  99.0268 0.8 61
  100.0332 0.5 38
  101.0385 1.6 122
  102.0473 6.3 484
  102.0677 0.4 30
  113.04 1 76
  115.0541 6.8 522
  126.0469 6 461
  127.0538 4.4 338
  128.0634 2.6 199
  139.0564 1 76
  150.0465 1.7 130
  151.0557 1.8 138
  152.0613 1.3 99
  163.055 0.8 61
//