ACCESSION: MSBNK-Eawag-EQ368802
RECORD_TITLE: LSD; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3688
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: 323.19976
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 324.2062
MS$FOCUSED_ION: PRECURSOR_M/Z 324.207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00e9-0195000000-99acfd50899e416f09a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0443 C3H6NO+ 1 72.0444 -1.81
72.0807 C4H10N+ 1 72.0808 -1.05
74.0964 C4H12N+ 1 74.0964 -0.89
100.0756 C5H10NO+ 1 100.0757 -0.6
128.1069 C7H14NO+ 1 128.107 -0.47
156.0808 C11H10N+ 1 156.0808 0.28
168.0807 C12H10N+ 1 168.0808 -0.33
180.0806 C13H10N+ 1 180.0808 -0.81
182.0835 C12H10N2+ 1 182.0838 -1.98
182.0964 C13H12N+ 1 182.0964 -0.42
192.0807 C14H10N+ 1 192.0808 -0.5
194.0965 C14H12N+ 1 194.0964 0.59
197.1073 C13H13N2+ 1 197.1073 -0.08
207.0678 C14H9NO+ 1 207.0679 -0.51
207.0914 C14H11N2+ 1 207.0917 -1.33
208.0757 C14H10NO+ 1 208.0757 0.09
209.1073 C14H13N2+ 1 209.1073 -0.17
210.0913 C14H12NO+ 1 210.0913 -0.14
220.0753 C15H10NO+ 1 220.0757 -1.91
221.107 C15H13N2+ 1 221.1073 -1.47
222.1149 C15H14N2+ 1 222.1151 -1.17
223.123 C15H15N2+ 1 223.123 -0.11
224.1303 C15H16N2+ 1 224.1308 -2.32
251.1179 C16H15N2O+ 1 251.1179 -0.08
279.1484 C18H19N2O+ 1 279.1492 -2.79
281.1648 C18H21N2O+ 1 281.1648 -0.25
293.1646 C19H21N2O+ 1 293.1648 -0.68
309.1833 C19H23N3O+ 1 309.1836 -0.79
324.2069 C20H26N3O+ 1 324.207 -0.4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
72.0443 542880.1 1
72.0807 2555919.8 5
74.0964 26185304 52
100.0756 8069158 16
128.1069 11158272 22
156.0808 3880012.2 7
168.0807 1832886.5 3
180.0806 20165506 40
182.0835 561876.4 1
182.0964 764594.2 1
192.0807 12883760 25
194.0965 1260090.6 2
197.1073 44770304 89
207.0678 820132.6 1
207.0914 916386.1 1
208.0757 107556192 214
209.1073 915003.5 1
210.0913 5786293.5 11
220.0753 1017443.6 2
221.107 1436948.9 2
222.1149 753801.4 1
223.123 243886144 486
224.1303 1187968.8 2
251.1179 25861956 51
279.1484 1328810.9 2
281.1648 390865312 779
293.1646 9153901 18
309.1833 10319243 20
324.2069 500636928 999
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