ACCESSION: MSBNK-Athens_Univ-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
//