ACCESSION: MSBNK-Athens_Univ-AU162503
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.705 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$FOCUSED_ION: BASE_PEAK 324.2099
MS$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-0190000000-ce454fdfc0404e264805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.1076 C7H14NO+ 1 128.107 5.11
168.0815 C12H10N+ 1 168.0808 4.25
180.0821 C13H10N+ 1 180.0808 7.09
181.0866 C12[13]CH10N+ 1 181.0847 10.35
182.0968 C13H12N+ 1 182.0964 1.82
192.082 C14H10N+ 1 192.0808 6.13
193.0851 C13[13]CH10N+ 1 193.0847 2.14
194.0972 C14H12N+ 1 194.0964 3.79
196.1129 C14H14N+ 1 196.1121 4.09
197.1089 C13H13N2+ 1 197.1073 7.79
198.1116 C12[13]CH13N2+ 1 198.1112 1.74
207.0933 C14H11N2+ 1 207.0917 7.71
208.0773 C14H10NO+ 1 208.0757 7.58
208.1011 C14H12N2+ 1 208.0995 7.47
209.08 C13[13]CH10NO+ 1 209.0796 2.08
209.1046 C13[13]CH12N2+ 1 209.1034 5.67
210.0922 C14H12NO+ 1 210.0913 4.12
221.1087 C15H13N2+ 1 221.1073 6.18
222.1155 C15H14N2+ 1 222.1151 1.5
223.125 C15H15N2+ 1 223.123 8.96
224.128 C15H16N2+ 1 224.1308 -12.54
225.1309 C14[13]CH16N2+ 1 225.1347 -16.74
251.1196 C16H15N2O+ 1 251.1179 6.73
252.1228 C15[13]CH15N2O+ 1 252.1218 4.01
281.1671 C18H21N2O+ 1 281.1648 7.91
282.1701 C17[13]CH21N2O+ 1 282.1687 4.7
309.186 C19H23N3O+ 1 309.1836 7.87
324.2098 C20H26N3O+ 1 324.207 8.61
325.2129 C19[13]CH26N3O+ 1 325.2109 6.11
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
128.1076 40320 18
168.0815 12936 5
180.0821 104468 47
181.0866 18508 8
182.0968 35520 16
192.082 67592 30
193.0851 16012 7
194.0972 28996 13
196.1129 12556 5
197.1089 223288 100
198.1116 26720 12
207.0933 50768 22
208.0773 290704 131
208.1011 226676 102
209.08 33512 15
209.1046 33844 15
210.0922 11452 5
221.1087 41228 18
222.1155 17784 8
223.125 2208792 999
224.128 316440 143
225.1309 18152 8
251.1196 64736 29
252.1228 11136 5
281.1671 183368 82
282.1701 30368 13
309.186 30644 13
324.2098 301468 136
325.2129 53660 24
//
