MassBank Record: AU162510

Home Search Record Index Data Privacy Imprint


LSD; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU162510
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.280 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$FOCUSED_ION: BASE_PEAK 324.209 MS$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: splash10-0ab9-0490000000-3486fc43cdd09f1379c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.1067 C7H14NO+ 1 128.107 -2 152.0614 C12H8+ 1 152.0621 -4.6 153.0693 C12H9+ 1 153.0699 -4.03 154.0649 C11H8N+ 1 154.0651 -1.45 156.0802 C11H10N+ 1 156.0808 -3.93 165.0693 C13H9+ 1 165.0699 -3.61 167.0726 C12H9N+ 1 167.073 -1.92 168.0799 C12H10N+ 1 168.0808 -5.42 180.0806 C13H10N+ 1 180.0808 -0.75 181.0647 C13H9O+ 2 181.0648 -0.65 181.0866 C12[13]CH10N+ 1 181.0847 10.39 182.0839 C12H10N2+ 1 182.0838 0.54 182.0951 C13H12N+ 1 182.0964 -7.44 183.0986 C12[13]CH12N+ 1 183.1003 -9.34 190.0647 C14H8N+ 1 190.0651 -2.25 191.0727 C14H9N+ 1 191.073 -1.33 192.0805 C14H10N+ 1 192.0808 -1.37 193.0796 C13H9N2+ 1 193.076 18.28 194.0818 C13H10N2+ 1 194.0838 -10.59 194.0958 C14H12N+ 1 194.0964 -3.29 195.103 C14H13N+ 1 195.1043 -6.24 196.1113 C14H14N+ 1 196.1121 -3.73 197.1074 C13H13N2+ 1 197.1073 0.48 198.1105 C12[13]CH13N2+ 1 198.1112 -3.84 205.0758 C14H9N2+ 1 205.076 -0.88 206.0951 C15H12N+ 1 206.0964 -6.48 207.0676 C14H9NO+ 1 207.0679 -1.24 207.0917 C14H11N2+ 1 207.0917 0.26 208.0756 C14H10NO+ 1 208.0757 -0.32 208.0993 C14H12N2+ 1 208.0995 -0.93 209.079 C14H11NO+ 1 209.0835 -21.82 209.1031 C14H13N2+ 1 209.1073 -20.44 210.0903 C13[13]CH11NO+ 1 210.0874 13.78 210.106 C13[13]CH13N2+ 1 210.1112 -24.71 220.0992 C15H12N2+ 1 220.0995 -1.17 221.1073 C15H13N2+ 1 221.1073 -0.15 222.114 C15H14N2+ 1 222.1151 -5.22 223.1236 C15H15N2+ 1 223.123 2.9 224.1264 C14[13]CH15N2+ 1 224.1269 -2.19 225.1294 C13[13]C2H15N2+ 1 225.1302 -3.77 236.0941 C15H12N2O+ 1 236.0944 -1.26 251.1177 C16H15N2O+ 1 251.1179 -0.82 281.1649 C18H21N2O+ 1 281.1648 0.07 324.2073 C20H26N3O+ 1 324.207 0.91 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 128.1067 84028 33 152.0614 18588 7 153.0693 49764 19 154.0649 73304 29 156.0802 37296 14 165.0693 32696 13 167.0726 169704 67 168.0799 103136 41 180.0806 917608 365 181.0647 19440 7 181.0866 218904 87 182.0839 144392 57 182.0951 347196 138 183.0986 39536 15 190.0647 32800 13 191.0727 153264 60 192.0805 592256 235 193.0796 127020 50 194.0818 36040 14 194.0958 238328 94 195.103 122700 48 196.1113 127616 50 197.1074 576128 229 198.1105 62004 24 205.0758 13460 5 206.0951 31000 12 207.0676 202724 80 207.0917 1456016 579 208.0756 1332000 529 208.0993 2409848 958 209.079 124260 49 209.1031 279672 111 210.0903 22268 8 210.106 15488 6 220.0992 40620 16 221.1073 363132 144 222.114 157728 62 223.1236 2511344 999 224.1264 567948 225 225.1294 27332 10 236.0941 14340 5 251.1177 39372 15 281.1649 76892 30 324.2073 18144 7 //