MassBank Record: AU162502

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LSD; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162502
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 5.680 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$FOCUSED_ION: BASE_PEAK 324.2092 MS$FOCUSED_ION: PRECURSOR_M/Z 324.207 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-0039000000-f40a583d52b41c564f91 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.107 C7H14NO+ 1 128.107 0.24 192.0813 C14H10N+ 1 192.0808 2.96 197.108 C13H13N2+ 1 197.1073 3.44 198.1106 C12[13]CH13N2+ 1 198.1112 -2.98 208.0763 C14H10NO+ 1 208.0757 3.12 208.0998 C14H12N2+ 1 208.0995 1.24 223.1242 C15H15N2+ 1 223.123 5.46 224.1272 C14[13]CH15N2+ 1 224.1269 1.32 251.1189 C16H15N2O+ 1 251.1179 3.83 281.1665 C18H21N2O+ 1 281.1648 5.89 282.1693 C17[13]CH21N2O+ 1 282.1687 2.14 309.1849 C19H23N3O+ 1 309.1836 4.16 324.2094 C20H26N3O+ 1 324.207 7.26 325.2122 C19[13]CH26N3O+ 1 325.2109 3.78 326.2147 C18[13]C2H26N3O+ 1 326.2143 1.16 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 128.107 13364 5 192.0813 13756 5 197.108 93588 40 198.1106 11688 5 208.0763 51788 22 208.0998 12016 5 223.1242 640720 275 224.1272 87840 37 251.1189 55180 23 281.1665 216468 93 282.1693 38716 16 309.1849 19008 8 324.2094 2319216 999 325.2122 481560 207 326.2147 38152 16 //