ACCESSION: MSBNK-Athens_Univ-AU162505
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.708 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$FOCUSED_ION: BASE_PEAK 324.2106
MS$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: splash10-0a4i-0690000000-abae35bbd9bdef16c2be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.1079 C7H14NO+ 1 128.107 6.87
129.0707 C10H9+ 1 129.0699 5.99
139.0558 C11H7+ 1 139.0542 11.14
141.0705 C11H9+ 1 141.0699 4.44
152.063 C12H8+ 1 152.0621 6.44
153.0708 C12H9+ 1 153.0699 5.81
154.0665 C11H8N+ 1 154.0651 8.66
155.0708 C10[13]CH8N+ 1 155.069 11.6
155.0865 C12H11+ 1 155.0855 6.06
156.0816 C11H10N+ 1 156.0808 5.28
164.0629 C13H8+ 1 164.0621 5.43
165.0711 C13H9+ 1 165.0699 7.7
166.0677 C12H8N+ 1 166.0651 15.39
167.0742 C12H9N+ 1 167.073 7.53
168.081 C12H10N+ 1 168.0808 1.56
169.0839 C11[13]CH10N+ 1 169.0847 -4.5
178.0662 C13H8N+ 1 178.0651 6.19
179.074 C13H9N+ 1 179.073 5.86
180.0823 C13H10N+ 1 180.0808 8.61
181.0675 C13H9O+ 2 181.0648 14.95
181.0888 C13H11N+ 1 181.0886 0.95
182.0863 C12H10N2+ 1 182.0838 13.6
182.093 C13H12N+ 1 182.0964 -18.94
183.0899 C11[13]CH10N2+ 1 183.0878 11.47
190.0661 C14H8N+ 1 190.0651 5.16
191.0745 C14H9N+ 1 191.073 8.25
192.0823 C14H10N+ 1 192.0808 7.95
193.0792 C13H9N2+ 1 193.076 16.63
194.0831 C12[13]CH9N2+ 1 194.0799 16.09
194.0977 C14H12N+ 1 194.0964 6.69
195.105 C14H13N+ 1 195.1043 3.76
196.1123 C14H14N+ 1 196.1121 0.94
197.109 C13H13N2+ 1 197.1073 8.74
198.1125 C12[13]CH13N2+ 1 198.1112 6.27
205.0778 C14H9N2+ 1 205.076 8.85
206.0859 C14H10N2+ 1 206.0838 9.73
207.0697 C14H9NO+ 1 207.0679 8.89
207.0936 C14H11N2+ 1 207.0917 9.49
208.0772 C14H10NO+ 1 208.0757 7.36
208.1006 C14H12N2+ 1 208.0995 5.17
209.0803 C13[13]CH10NO+ 1 209.0796 3.34
209.105 C13[13]CH12N2+ 1 209.1034 7.75
220.1013 C15H12N2+ 1 220.0995 8.01
221.1094 C15H13N2+ 1 221.1073 9.21
222.1155 C15H14N2+ 1 222.1151 1.61
223.1252 C15H15N2+ 1 223.123 10.04
224.1282 C14[13]CH15N2+ 1 224.1269 5.75
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
128.1079 9256 8
129.0707 10848 10
139.0558 5644 5
141.0705 5232 5
152.063 24696 23
153.0708 70332 67
154.0665 60848 58
155.0708 9544 9
155.0865 5332 5
156.0816 13636 13
164.0629 5892 5
165.0711 32500 31
166.0677 8796 8
167.0742 134148 129
168.081 44412 42
169.0839 5924 5
178.0662 7076 6
179.074 14996 14
180.0823 337548 325
181.0675 15292 14
181.0888 120136 115
182.0863 95352 91
182.093 76876 74
183.0899 13032 12
190.0661 18420 17
191.0745 102300 98
192.0823 163336 157
193.0792 91584 88
194.0831 18932 18
194.0977 75932 73
195.105 44024 42
196.1123 29188 28
197.109 79932 76
198.1125 9792 9
205.0778 15588 15
206.0859 20564 19
207.0697 116164 111
207.0936 1037212 999
208.0772 128860 124
208.1006 431120 415
209.0803 17668 17
209.105 52476 50
220.1013 21120 20
221.1094 121648 117
222.1155 44744 43
223.1252 224836 216
224.1282 33404 32
//
