MassBank Record: AU162504

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LSD; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162504
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 5.681 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$FOCUSED_ION: BASE_PEAK 324.21 MS$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: splash10-0ab9-0390000000-6905ffb5700678b6f311 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.1075 C7H14NO+ 1 128.107 3.98 152.0625 C12H8+ 1 152.0621 3.12 153.0702 C12H9+ 1 153.0699 1.85 154.066 C11H8N+ 1 154.0651 5.8 156.0817 C11H10N+ 1 156.0808 5.75 165.0704 C13H9+ 1 165.0699 3.28 167.0737 C12H9N+ 1 167.073 4.26 168.0811 C12H10N+ 1 168.0808 1.92 180.0822 C13H10N+ 1 180.0808 7.69 181.0668 C13H9O+ 2 181.0648 11.07 181.088 C13H11N+ 1 181.0886 -3.19 182.0966 C13H12N+ 1 182.0964 1.19 183.0996 C12[13]CH12N+ 1 183.1003 -4.14 190.0663 C14H8N+ 1 190.0651 6.18 191.0743 C14H9N+ 1 191.073 7.03 192.0821 C14H10N+ 1 192.0808 6.71 194.0974 C14H12N+ 1 194.0964 4.82 195.1043 C14H13N+ 1 195.1043 0.27 196.1126 C14H14N+ 1 196.1121 2.78 197.109 C13H13N2+ 1 197.1073 8.63 198.1118 C12[13]CH13N2+ 1 198.1112 2.95 206.096 C15H12N+ 1 206.0964 -2.07 207.0692 C14H9NO+ 1 207.0679 6.45 207.0934 C14H11N2+ 1 207.0917 8.23 208.0773 C14H10NO+ 1 208.0757 7.57 208.1009 C14H12N2+ 1 208.0995 6.67 209.0804 C14H11NO+ 1 209.0835 -14.75 209.1047 C13[13]CH12N2+ 1 209.1034 6.08 210.0912 C13[13]CH11NO+ 1 210.0874 17.86 220.1007 C15H12N2+ 1 220.0995 5.51 221.109 C15H13N2+ 1 221.1073 7.57 222.1154 C15H14N2+ 1 222.1151 1.2 223.1248 C15H15N2+ 1 223.123 8.36 224.128 C15H16N2+ 1 224.1308 -12.35 225.1317 C14[13]CH16N2+ 1 225.1347 -13.34 236.0965 C15H12N2O+ 1 236.0944 8.72 251.1193 C16H15N2O+ 1 251.1179 5.48 281.1668 C18H21N2O+ 1 281.1648 7.05 324.2094 C20H26N3O+ 1 324.207 7.19 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 128.1075 25552 21 152.0625 5964 5 153.0702 15536 13 154.066 23636 20 156.0817 12376 10 165.0704 11808 10 167.0737 50636 43 168.0811 31348 26 180.0822 242120 206 181.0668 7340 6 181.088 63072 53 182.0966 101172 86 183.0996 14084 11 190.0663 9664 8 191.0743 41500 35 192.0821 148284 126 194.0974 64132 54 195.1043 34364 29 196.1126 36752 31 197.109 151876 129 198.1118 18976 16 206.096 9412 8 207.0692 48136 40 207.0934 387828 330 208.0773 297932 253 208.1009 657116 559 209.0804 36400 30 209.1047 80140 68 210.0912 7672 6 220.1007 13412 11 221.109 100832 85 222.1154 46184 39 223.1248 1173344 999 224.128 149412 127 225.1317 8768 7 236.0965 5972 5 251.1193 12556 10 281.1668 20748 17 324.2094 6528 5 //