MassBank Record: AU162508

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LSD; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162508
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$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 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.305 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 324.2076 MS$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-0197000000-1a752fae0a7785fcdedf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.1062 C7H14NO+ 1 128.107 -6.5 180.0796 C13H10N+ 1 180.0808 -6.62 192.0797 C14H10N+ 1 192.0808 -5.43 197.1066 C13H13N2+ 1 197.1073 -3.74 198.1093 C12[13]CH13N2+ 1 198.1112 -9.55 208.0748 C14H10NO+ 1 208.0757 -4.15 208.0985 C14H12N2+ 1 208.0995 -4.61 209.0778 C13[13]CH10NO+ 1 209.0796 -8.79 223.1224 C15H15N2+ 1 223.123 -2.5 224.1255 C14[13]CH15N2+ 1 224.1269 -6.09 225.1285 C13[13]C2H15N2+ 1 225.1302 -7.72 251.1174 C16H15N2O+ 1 251.1179 -1.94 252.1203 C15[13]CH15N2O+ 1 252.1218 -5.74 281.1642 C18H21N2O+ 1 281.1648 -2.17 282.1673 C17[13]CH21N2O+ 1 282.1687 -5.01 293.1634 C19H21N2O+ 1 293.1648 -4.95 309.1824 C19H23N3O+ 1 309.1836 -3.67 324.2088 C20H26N3O+ 1 324.207 5.29 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 128.1062 45344 18 180.0796 23256 9 192.0797 38984 15 197.1066 270008 108 198.1093 31272 12 208.0748 157040 63 208.0985 26308 10 209.0778 19656 7 223.1224 1678860 673 224.1255 245576 98 225.1285 14724 5 251.1174 146000 58 252.1203 23684 9 281.1642 646368 259 282.1673 114132 45 293.1634 22772 9 309.1824 50980 20 324.2088 2488800 999 //