ACCESSION: MSBNK-Athens_Univ-AU162504
RECORD_TITLE: LSD; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.681 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$FOCUSED_ION: BASE_PEAK 324.21
MS$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: splash10-0ab9-0390000000-6905ffb5700678b6f311
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.1075 C7H14NO+ 1 128.107 3.98
152.0625 C12H8+ 1 152.0621 3.12
153.0702 C12H9+ 1 153.0699 1.85
154.066 C11H8N+ 1 154.0651 5.8
156.0817 C11H10N+ 1 156.0808 5.75
165.0704 C13H9+ 1 165.0699 3.28
167.0737 C12H9N+ 1 167.073 4.26
168.0811 C12H10N+ 1 168.0808 1.92
180.0822 C13H10N+ 1 180.0808 7.69
181.0668 C13H9O+ 2 181.0648 11.07
181.088 C13H11N+ 1 181.0886 -3.19
182.0966 C13H12N+ 1 182.0964 1.19
183.0996 C12[13]CH12N+ 1 183.1003 -4.14
190.0663 C14H8N+ 1 190.0651 6.18
191.0743 C14H9N+ 1 191.073 7.03
192.0821 C14H10N+ 1 192.0808 6.71
194.0974 C14H12N+ 1 194.0964 4.82
195.1043 C14H13N+ 1 195.1043 0.27
196.1126 C14H14N+ 1 196.1121 2.78
197.109 C13H13N2+ 1 197.1073 8.63
198.1118 C12[13]CH13N2+ 1 198.1112 2.95
206.096 C15H12N+ 1 206.0964 -2.07
207.0692 C14H9NO+ 1 207.0679 6.45
207.0934 C14H11N2+ 1 207.0917 8.23
208.0773 C14H10NO+ 1 208.0757 7.57
208.1009 C14H12N2+ 1 208.0995 6.67
209.0804 C14H11NO+ 1 209.0835 -14.75
209.1047 C13[13]CH12N2+ 1 209.1034 6.08
210.0912 C13[13]CH11NO+ 1 210.0874 17.86
220.1007 C15H12N2+ 1 220.0995 5.51
221.109 C15H13N2+ 1 221.1073 7.57
222.1154 C15H14N2+ 1 222.1151 1.2
223.1248 C15H15N2+ 1 223.123 8.36
224.128 C15H16N2+ 1 224.1308 -12.35
225.1317 C14[13]CH16N2+ 1 225.1347 -13.34
236.0965 C15H12N2O+ 1 236.0944 8.72
251.1193 C16H15N2O+ 1 251.1179 5.48
281.1668 C18H21N2O+ 1 281.1648 7.05
324.2094 C20H26N3O+ 1 324.207 7.19
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
128.1075 25552 21
152.0625 5964 5
153.0702 15536 13
154.066 23636 20
156.0817 12376 10
165.0704 11808 10
167.0737 50636 43
168.0811 31348 26
180.0822 242120 206
181.0668 7340 6
181.088 63072 53
182.0966 101172 86
183.0996 14084 11
190.0663 9664 8
191.0743 41500 35
192.0821 148284 126
194.0974 64132 54
195.1043 34364 29
196.1126 36752 31
197.109 151876 129
198.1118 18976 16
206.096 9412 8
207.0692 48136 40
207.0934 387828 330
208.0773 297932 253
208.1009 657116 559
209.0804 36400 30
209.1047 80140 68
210.0912 7672 6
220.1007 13412 11
221.109 100832 85
222.1154 46184 39
223.1248 1173344 999
224.128 149412 127
225.1317 8768 7
236.0965 5972 5
251.1193 12556 10
281.1668 20748 17
324.2094 6528 5
//
