MassBank Record: AU110801

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Propranolol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110801
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1108

CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H21NO2 CH$EXACT_MASS: 259.1572289 CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 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$LINK: CHEBI 8499 CH$LINK: KEGG D08443 CH$LINK: PUBCHEM CID:4946 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4777 CH$LINK: COMPTOX DTXSID6023525
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.335 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 325.1714 MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03di-0090000000-98b6696ce3486f6d2fe0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 183.0788 C13H11O+ 1 183.0804 -8.9 260.1642 C16H22NO2+ 1 260.1645 -1.04 261.1672 C15[13]CH22NO2+ 1 261.1684 -4.73 262.1701 C14[13]C2H22NO2+ 1 262.1718 -6.44 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 183.0788 18844 7 260.1642 2469312 999 261.1672 519428 210 262.1701 40032 16 //