MassBank Record: AU162802

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Methadone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162802
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1628

CH$NAME: Methadone CH$NAME: 6-(dimethylamino)-4,4-diphenylheptan-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H27NO CH$EXACT_MASS: 309.2092645 CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: CHEBI 6807 CH$LINK: KEGG C07163 CH$LINK: PUBCHEM CID:4095 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3953 CH$LINK: COMPTOX DTXSID7023273
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 8.0 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$FOCUSED_ION: BASE_PEAK 310.2163 MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165 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$SPLASH: splash10-014i-0090000000-31b8655a24b30962bd8c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 223.1107 C16H15O+ 1 223.1117 -4.51 247.1473 C19H19+ 1 247.1481 -3.33 265.1581 C19H21O+ 1 265.1587 -2.27 310.2157 C21H28NO+ 1 310.2165 -2.67 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 223.1107 100584 56 247.1473 54284 30 265.1581 1785524 999 310.2157 73236 40 //