MassBank Record: AU110804

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Propranolol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110804
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 6.318 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$FOCUSED_ION: BASE_PEAK 325.1721 MS$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: splash10-0a6r-0900000000-e09929b3b593636c4a94 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0536 C9H7+ 1 115.0542 -5.18 116.058 C8[13]CH7+ 1 116.0581 -1.5 116.1065 C6H14NO+ 1 116.107 -4.58 117.0692 C9H9+ 1 117.0699 -5.63 118.0735 C8[13]CH9+ 1 118.0738 -2.11 126.046 C10H6+ 1 126.0464 -3.18 127.0534 C10H7+ 1 127.0542 -6.8 128.0611 C10H8+ 1 128.0621 -7.21 129.0688 C10H9+ 1 129.0699 -8.04 130.0726 C9[13]CH9+ 1 130.0738 -9.07 139.0535 C11H7+ 1 139.0542 -5.17 140.0611 C11H8+ 1 140.0621 -6.6 141.0689 C11H9+ 1 141.0699 -7.24 142.0734 C10[13]CH9+ 1 142.0738 -2.48 143.0482 C10H7O+ 1 143.0491 -6.49 143.0842 C11H11+ 1 143.0855 -9.11 144.0555 C10H8O+ 1 144.057 -10.12 145.0638 C10H9O+ 1 145.0648 -6.75 146.0671 C9[13]CH9O+ 1 146.0687 -10.59 152.0608 C12H8+ 1 152.0621 -7.97 153.0688 C12H9+ 1 153.0699 -7.2 154.0759 C12H10+ 1 154.0777 -11.8 155.0843 C12H11+ 1 155.0855 -7.8 156.0877 C11[13]CH11+ 1 156.0894 -10.94 157.0636 C11H9O+ 1 157.0648 -7.5 158.0673 C10[13]CH9O+ 1 158.0687 -8.64 164.062 C13H8+ 1 164.0621 -0.1 165.0687 C13H9+ 1 165.0699 -7.28 166.0724 C12[13]CH9+ 1 166.0738 -8.39 167.0751 C12H9N+ 1 167.073 12.65 168.0559 C12H8O+ 1 168.057 -6.62 169.0602 C11[13]CH8O+ 1 169.0609 -4.08 171.0794 C12H11O+ 1 171.0804 -6.11 181.0635 C13H9O+ 1 181.0648 -7.23 182.0711 C13H10O+ 1 182.0726 -8.23 183.079 C13H11O+ 1 183.0804 -7.75 184.0828 C12[13]CH11O+ 1 184.0843 -8.32 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 115.0536 14932 148 116.058 2004 19 116.1065 2428 24 117.0692 3952 39 118.0735 516 5 126.046 2968 29 127.0534 17256 171 128.0611 40072 398 129.0688 73780 734 130.0726 6636 66 139.0535 1240 12 140.0611 1496 14 141.0689 12644 125 142.0734 1900 18 143.0482 3260 32 143.0842 1100 10 144.0555 5008 49 145.0638 44092 438 146.0671 4004 39 152.0608 6960 69 153.0688 48196 479 154.0759 24780 246 155.0843 100412 999 156.0877 12748 126 157.0636 47996 477 158.0673 5160 51 164.062 860 8 165.0687 47308 470 166.0724 7328 72 167.0751 792 7 168.0559 15372 152 169.0602 2492 24 171.0794 2616 26 181.0635 2904 28 182.0711 4020 39 183.079 13656 135 184.0828 1840 18 //