MassBank Record: AU153307

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Diacetylmorphine (Heroin); LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU153307
RECORD_TITLE: Diacetylmorphine (Heroin); LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1533

CH$NAME: Diacetylmorphine (Heroin) CH$NAME: Diacetylmorphine CH$NAME: [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H23NO5 CH$EXACT_MASS: 369.1576228 CH$SMILES: CC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C CH$IUPAC: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 CH$LINK: CAS 209-217-7 CH$LINK: CHEBI 27808 CH$LINK: PUBCHEM CID:5462328 CH$LINK: INCHIKEY GVGLGOZIDCSQPN-PVHGPHFFSA-N CH$LINK: CHEMSPIDER 4575379 CH$LINK: COMPTOX DTXSID6046761
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.980 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 370.1666 MS$FOCUSED_ION: PRECURSOR_M/Z 370.1649 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00di-0009000000-7da0ded394c2fc35e8f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 370.1673 C21H24NO5+ 1 370.1649 6.52 371.1699 C20[13]CH24NO5+ 1 371.1688 2.98 372.1727 C19[13]C2H24NO5+ 1 372.1722 1.39 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 370.1673 232912 999 371.1699 46272 198 372.1727 7080 30 //