MassBank Record: AU202402

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Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202402
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$SPLASH: splash10-004m-0920000000-5c24d805b0c4641558b6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0639 C8H9O+ 1 121.0648 -7.11 133.0641 C9H9O+ 1 133.0648 -5.55 134.067 C8[13]CH9O+ 1 134.0682 -8.95 145.0636 C10H9O+ 2 145.0648 -8.14 146.0675 C9[13]CH9O+ 1 146.0682 -4.79 147.0423 C9H7O2+ 1 147.0441 -12.02 152.0693 C8H10NO2+ 1 152.0706 -8.81 162.0906 C10H12NO+ 1 162.0913 -4.35 163.0733 C10H11O2+ 1 163.0754 -12.33 163.0947 C5H13N3O3+ 3 163.0951 -2.59 164.0693 C9H10NO2+ 1 164.0706 -7.95 165.0548 C9H9O3+ 1 165.0546 1.17 173.0584 C11H9O2+ 1 173.0597 -7.47 178.0852 C10H12NO2+ 1 178.0863 -5.99 179.0884 C9[13]CH12NO2+ 1 179.0895 -6.14 180.1011 C10H14NO2+ 1 180.1019 -4.21 182.0792 C9H12NO3+ 1 182.0812 -10.82 190.0854 C11H12NO2+ 1 190.0863 -4.4 191.0899 C10[13]CH12NO2+ 1 191.0895 2.09 208.0959 C11H14NO3+ 1 208.0968 -4.54 209.1 C10[13]CH14NO3+ 1 209.1 0 225.1228 C11H17N2O3+ 1 225.1234 -2.4 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 121.0639 700 72 133.0641 2708 279 134.067 400 41 145.0636 7760 801 146.0675 1076 111 147.0423 704 72 152.0693 408 42 162.0906 2208 228 163.0733 320 33 163.0947 304 31 164.0693 1468 151 165.0548 776 80 173.0584 1424 147 178.0852 6600 681 179.0884 816 84 180.1011 2232 230 182.0792 760 78 190.0854 9672 999 191.0899 552 57 208.0959 4868 502 209.1 456 47 225.1228 5268 544 //