MassBank Record: AU162530

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LSD; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162530
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
DATE: 2016.02.28
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 1625

CH$NAME: LSD CH$NAME: D-Lysergic acid N,N-diethylamide CH$NAME: N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H25N3O CH$EXACT_MASS: 323.1997624 CH$SMILES: CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C CH$IUPAC: InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 CH$LINK: CAS 50-37-3 CH$LINK: PUBCHEM CID:3981 CH$LINK: INCHIKEY VAYOSLLFUXYJDT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3843
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$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 9.402 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$FOCUSED_ION: BASE_PEAK 748.4866 MS$FOCUSED_ION: PRECURSOR_M/Z 346.189 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0uk9-0790000000-036eba6d2134c6f2d5b7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0884 C9H11N+ 2 133.0886 -1.75 174.9923 C9N2NaO+ 1 174.9903 11.46 176.989 C8N3NaO+ 1 176.9934 -24.71 177.1145 C11H15NO+ 2 177.1148 -1.78 252.9979 C18NNa+ 1 252.9923 22 254.9964 C17N2Na+ 1 254.9954 4 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 133.0884 448 91 174.9923 2852 584 176.989 912 187 177.1145 328 67 252.9979 4872 999 254.9964 612 125 //