MassBank Record: AU110805

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Propranolol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110805
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 6.316 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$FOCUSED_ION: BASE_PEAK 325.1717 MS$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: splash10-0fb9-0900000000-4db76a089e4032bff2f3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0535 C9H7+ 1 115.0542 -6.69 116.0581 C8[13]CH7+ 1 116.0581 -0.36 117.0689 C9H9+ 1 117.0699 -8.07 126.0455 C10H6+ 1 126.0464 -7.01 127.0532 C10H7+ 1 127.0542 -7.85 128.061 C10H8+ 1 128.0621 -8.13 129.0686 C10H9+ 1 129.0699 -10.08 130.0718 C9[13]CH9+ 1 130.0738 -15.51 131.0475 C9H7O+ 1 131.0491 -12.33 139.053 C11H7+ 1 139.0542 -8.99 140.0609 C11H8+ 1 140.0621 -8.55 141.069 C11H9+ 1 141.0699 -5.92 142.0734 C10[13]CH9+ 1 142.0738 -2.41 143.049 C10H7O+ 1 143.0491 -1.23 143.0823 C11H11+ 1 143.0855 -22.51 144.0557 C10H8O+ 1 144.057 -9.12 145.0636 C10H9O+ 1 145.0648 -8.14 146.0674 C9[13]CH9O+ 1 146.0687 -8.93 151.052 C12H7+ 1 151.0542 -14.71 152.0607 C12H8+ 1 152.0621 -8.97 153.0685 C12H9+ 1 153.0699 -9.03 154.0757 C12H10+ 1 154.0777 -12.72 155.0845 C12H11+ 1 155.0855 -6.73 156.0874 C11[13]CH11+ 1 156.0894 -13.18 157.0638 C11H9O+ 1 157.0648 -6.47 158.067 C10[13]CH9O+ 1 158.0687 -10.67 163.0517 C13H7+ 1 163.0542 -15.52 164.06 C13H8+ 1 164.0621 -12.21 165.0684 C13H9+ 1 165.0699 -8.83 166.072 C12[13]CH9+ 1 166.0738 -10.85 167.0765 C12H9N+ 1 167.073 21.54 168.0557 C12H8O+ 1 168.057 -7.63 170.0688 C12H10O+ 1 170.0726 -22.43 171.0794 C12H11O+ 1 171.0804 -5.99 181.0641 C13H9O+ 1 181.0648 -4.04 182.0721 C13H10O+ 1 182.0726 -2.71 183.0788 C13H11O+ 1 183.0804 -8.73 196.0518 C13H8O2+ 1 196.0519 -0.44 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 115.0535 19520 262 116.0581 2756 37 117.0689 2484 33 126.0455 6364 85 127.0532 32592 437 128.061 74364 999 129.0686 51112 686 130.0718 5464 73 131.0475 600 8 139.053 3260 43 140.0609 2764 37 141.069 7232 97 142.0734 1296 17 143.049 760 10 143.0823 472 6 144.0557 3240 43 145.0636 44688 600 146.0674 5120 68 151.052 592 7 152.0607 15332 205 153.0685 44716 600 154.0757 19728 265 155.0845 25176 338 156.0874 3204 43 157.0638 8724 117 158.067 1436 19 163.0517 796 10 164.06 1764 23 165.0684 33812 454 166.072 4392 59 167.0765 604 8 168.0557 10172 136 170.0688 524 7 171.0794 556 7 181.0641 3136 42 182.0721 2244 30 183.0788 1276 17 196.0518 424 5 //