MassBank Record: AU202403

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Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202403
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2024

CH$NAME: Atenolol-desisopropyl CH$NAME: 4-(3-AMINO-2-HYDROXYPROPOXY)PHENYLACETAMIDE CH$NAME: 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H16N2O3 CH$EXACT_MASS: 224.1160924 CH$SMILES: NCC(O)COC1=CC=C(CC(N)=O)C=C1 CH$IUPAC: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) CH$LINK: CAS 81346-71-6 CH$LINK: CHEBI 83530 CH$LINK: PUBCHEM CID:14211540 CH$LINK: INCHIKEY UWMXVJVTKRSOPW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21896503 CH$LINK: COMPTOX DTXSID10557479
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 2.0 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$FOCUSED_ION: BASE_PEAK 150.1115 MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0002-0900000000-6ac39eb9051b4d8d6458 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0538 C9H7+ 1 115.0542 -3.73 116.0489 C8H6N+ 2 116.0495 -4.92 117.0695 C9H9+ 1 117.0699 -3.17 119.0485 C8H7O+ 1 119.0491 -5.64 121.0639 C8H9O+ 1 121.0648 -7.01 131.0481 C9H7O+ 1 131.0491 -7.67 133.0637 C9H9O+ 1 133.0648 -8.16 134.0593 C8H8NO+ 1 134.06 -5.7 145.0636 C10H9O+ 2 145.0648 -8.32 146.0675 C9[13]CH9O+ 1 146.0682 -4.79 147.043 C9H7O2+ 1 147.0441 -7.17 162.0659 C10H10O2+ 1 162.0675 -9.8 162.0899 C10H12NO+ 1 162.0913 -9.1 164.07 C9H10NO2+ 1 164.0706 -3.69 173.0618 C11H9O2+ 1 173.0597 11.91 178.085 C10H12NO2+ 1 178.0863 -7.27 190.0856 C11H12NO2+ 1 190.0863 -3.35 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.0538 540 67 116.0489 384 47 117.0695 516 64 119.0485 424 52 121.0639 680 84 131.0481 312 38 133.0637 4040 501 134.0593 996 123 145.0636 8040 999 146.0675 1184 147 147.043 920 114 162.0659 712 88 162.0899 656 81 164.07 804 99 173.0618 324 40 178.085 1300 161 190.0856 612 76 //