ACCESSION: MSBNK-Athens_Univ-AU162502
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.680 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$FOCUSED_ION: BASE_PEAK 324.2092
MS$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-0039000000-f40a583d52b41c564f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.107 C7H14NO+ 1 128.107 0.24
192.0813 C14H10N+ 1 192.0808 2.96
197.108 C13H13N2+ 1 197.1073 3.44
198.1106 C12[13]CH13N2+ 1 198.1112 -2.98
208.0763 C14H10NO+ 1 208.0757 3.12
208.0998 C14H12N2+ 1 208.0995 1.24
223.1242 C15H15N2+ 1 223.123 5.46
224.1272 C14[13]CH15N2+ 1 224.1269 1.32
251.1189 C16H15N2O+ 1 251.1179 3.83
281.1665 C18H21N2O+ 1 281.1648 5.89
282.1693 C17[13]CH21N2O+ 1 282.1687 2.14
309.1849 C19H23N3O+ 1 309.1836 4.16
324.2094 C20H26N3O+ 1 324.207 7.26
325.2122 C19[13]CH26N3O+ 1 325.2109 3.78
326.2147 C18[13]C2H26N3O+ 1 326.2143 1.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
128.107 13364 5
192.0813 13756 5
197.108 93588 40
198.1106 11688 5
208.0763 51788 22
208.0998 12016 5
223.1242 640720 275
224.1272 87840 37
251.1189 55180 23
281.1665 216468 93
282.1693 38716 16
309.1849 19008 8
324.2094 2319216 999
325.2122 481560 207
326.2147 38152 16
//
