ACCESSION: MSBNK-Athens_Univ-AU162509
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.230 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$FOCUSED_ION: BASE_PEAK 324.2072
MS$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-0291000000-5234a64ba266dcd8e033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.1064 C7H14NO+ 1 128.107 -4.68
154.0644 C11H8N+ 1 154.0651 -5.03
156.0796 C11H10N+ 1 156.0808 -7.58
167.0718 C12H9N+ 1 167.073 -7.01
168.0795 C12H10N+ 1 168.0808 -7.74
180.0799 C13H10N+ 1 180.0808 -4.75
181.0845 C12[13]CH10N+ 1 181.0847 -0.77
182.0948 C13H12N+ 1 182.0964 -8.96
191.0716 C14H9N+ 1 191.073 -7.23
192.0799 C14H10N+ 1 192.0808 -4.49
193.083 C13[13]CH10N+ 1 193.0847 -8.82
194.0951 C14H12N+ 1 194.0964 -6.99
195.1016 C14H13N+ 1 195.1043 -13.75
196.1107 C14H14N+ 1 196.1121 -6.84
197.1066 C13H13N2+ 1 197.1073 -3.59
198.1096 C12[13]CH13N2+ 1 198.1112 -8.05
207.0671 C14H9NO+ 1 207.0679 -3.91
207.0908 C14H11N2+ 1 207.0917 -4.01
208.0749 C14H10NO+ 1 208.0757 -3.61
208.0985 C14H12N2+ 1 208.0995 -4.74
209.078 C13[13]CH10NO+ 1 209.0796 -7.48
209.1026 C13[13]CH12N2+ 1 209.1034 -3.7
210.0895 C14H12NO+ 1 210.0913 -8.97
220.0985 C15H12N2+ 1 220.0995 -4.5
221.1064 C15H13N2+ 1 221.1073 -4.32
222.113 C15H14N2+ 1 222.1151 -9.69
223.1237 C15H15N2+ 1 223.123 3.14
224.1255 C15H16N2+ 1 224.1308 -23.52
225.1288 C13[13]C2H15N2+ 1 225.1302 -6.25
251.1171 C16H15N2O+ 1 251.1179 -2.98
252.1205 C15[13]CH15N2O+ 1 252.1218 -4.97
281.1642 C18H21N2O+ 1 281.1648 -2.27
282.1674 C17[13]CH21N2O+ 1 282.1687 -4.69
309.1825 C19H23N3O+ 1 309.1836 -3.38
310.1855 C18[13]CH23N3O+ 1 310.1875 -6.27
324.2063 C20H26N3O+ 1 324.207 -2.2
325.2095 C19[13]CH26N3O+ 1 325.2109 -4.28
326.212 C18[13]C2H26N3O+ 1 326.2143 -7.03
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
128.1064 117856 46
154.0644 13016 5
156.0796 18252 7
167.0718 18592 7
168.0795 29152 11
180.0799 337332 134
181.0845 45916 18
182.0948 88628 35
191.0716 16168 6
192.0799 201168 79
193.083 37200 14
194.0951 79840 31
195.1016 24388 9
196.1107 28832 11
197.1066 719780 286
198.1096 72764 28
207.0671 22596 8
207.0908 144384 57
208.0749 960024 381
208.0985 702388 279
209.078 97848 38
209.1026 86664 34
210.0895 26364 10
220.0985 15844 6
221.1064 108368 43
222.113 50164 19
223.1237 2512180 999
224.1255 866444 344
225.1288 44844 17
251.1171 177112 70
252.1205 30500 12
281.1642 633524 251
282.1674 99796 39
309.1825 80592 32
310.1855 16380 6
324.2063 1048512 416
325.2095 178772 71
326.212 16004 6
//
