MassBank Record: AU110803

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Propranolol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110803
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 6.317 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$FOCUSED_ION: BASE_PEAK 325.1719 MS$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: splash10-0a4i-0900000000-ee4c9afd3dac6051fbb5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0537 C9H7+ 1 115.0542 -4.99 116.1063 C6H14NO+ 1 116.107 -5.55 117.0686 C9H9+ 1 117.0699 -10.99 117.1097 C5[13]CH14NO+ 1 117.1109 -10.54 126.0449 C10H6+ 1 126.0464 -11.94 127.0534 C10H7+ 1 127.0542 -6.23 128.0608 C10H8+ 1 128.0621 -9.88 129.0687 C10H9+ 1 129.0699 -9.18 130.0722 C9[13]CH9+ 1 130.0738 -12.38 141.0685 C11H9+ 1 141.0699 -9.83 142.0724 C10[13]CH9+ 1 142.0738 -9.36 143.0478 C10H7O+ 1 143.0491 -9.36 143.0846 C11H11+ 1 143.0855 -6.51 144.0545 C10H8O+ 1 144.057 -16.96 145.0634 C10H9O+ 1 145.0648 -9.29 146.0664 C9[13]CH9O+ 1 146.0687 -16.03 152.0604 C12H8+ 1 152.0621 -10.56 153.0685 C12H9+ 1 153.0699 -8.88 154.0752 C12H10+ 1 154.0777 -16.25 155.0844 C12H11+ 1 155.0855 -7.05 156.0874 C11[13]CH11+ 1 156.0894 -12.82 157.0635 C11H9O+ 1 157.0648 -8.53 158.0669 C10[13]CH9O+ 1 158.0687 -11.08 159.0684 C9[13]C2H9O+ 1 159.072 -22.93 165.0686 C13H9+ 1 165.0699 -7.64 166.0719 C12[13]CH9+ 1 166.0738 -11.21 167.0748 C12H9N+ 1 167.073 10.94 168.0559 C12H8O+ 1 168.057 -6.55 169.0594 C11[13]CH8O+ 1 169.0609 -8.88 171.0793 C12H11O+ 1 171.0804 -6.4 181.0638 C13H9O+ 1 181.0648 -5.72 182.0705 C13H10O+ 1 182.0726 -11.52 183.0794 C13H11O+ 1 183.0804 -5.52 184.0823 C12[13]CH11O+ 1 184.0843 -10.87 185.086 C11[13]C2H11O+ 1 185.0877 -9.42 218.1161 C13H16NO2+ 1 218.1176 -6.81 219.1202 C12[13]CH16NO2+ 1 219.1215 -5.96 260.1637 C16H22NO2+ 1 260.1645 -3.17 261.166 C15[13]CH22NO2+ 1 261.1684 -9.25 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 115.0537 6660 41 116.1063 16236 102 117.0686 1384 8 117.1097 1568 9 126.0449 964 6 127.0534 4712 29 128.0608 15076 95 129.0687 47480 299 130.0722 5000 31 141.0685 20376 128 142.0724 2720 17 143.0478 8556 53 143.0846 1084 6 144.0545 2608 16 145.0634 36604 230 146.0664 3860 24 152.0604 2344 14 153.0685 33252 209 154.0752 11212 70 155.0844 158504 999 156.0874 18112 114 157.0635 116208 732 158.0669 12560 79 159.0684 804 5 165.0686 48916 308 166.0719 6916 43 167.0748 868 5 168.0559 13748 86 169.0594 2764 17 171.0793 8452 53 181.0638 2460 15 182.0705 3136 19 183.0794 137572 867 184.0823 16864 106 185.086 1552 9 218.1161 6996 44 219.1202 1240 7 260.1637 18976 119 261.166 3812 24 //