ACCESSION: MSBNK-Eawag-EQ368803
RECORD_TITLE: LSD; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-05gi-0390000000-fd76a715a8a3070e3d49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
72.0443 C3H6NO+ 1 72.0444 -0.7
72.0807 C4H10N+ 1 72.0808 -0.63
74.0964 C4H12N+ 1 74.0964 -0.75
86.0963 C5H12N+ 1 86.0964 -1
100.0757 C5H10NO+ 1 100.0757 -0.3
128.107 C7H14NO+ 1 128.107 -0.24
152.0616 C12H8+ 1 152.0621 -3.04
153.0699 C12H9+ 1 153.0699 0.41
154.065 C11H8N+ 1 154.0651 -0.88
156.0808 C11H10N+ 1 156.0808 0.16
165.0698 C13H9+ 1 165.0699 -0.53
167.0728 C12H9N+ 1 167.073 -0.6
168.0807 C12H10N+ 1 168.0808 -0.21
179.0728 C13H9N+ 1 179.073 -0.95
180.0807 C13H10N+ 1 180.0808 -0.14
181.0648 C13H9O+ 1 181.0648 -0.06
181.0885 C13H11N+ 1 181.0886 -0.61
182.0842 C12H10N2+ 1 182.0838 2.2
182.0964 C13H12N+ 1 182.0964 0.02
190.0649 C14H8N+ 1 190.0651 -1.13
191.0729 C14H9N+ 1 191.073 -0.11
192.0807 C14H10N+ 1 192.0808 -0.34
193.076 C13H9N2+ 1 193.076 -0.02
193.0886 C14H11N+ 1 193.0886 0.1
194.0837 C13H10N2+ 1 194.0838 -0.67
194.0965 C14H12N+ 1 194.0964 0.12
195.1043 C14H13N+ 1 195.1043 0.25
196.1121 C14H14N+ 1 196.1121 0.33
197.1073 C13H13N2+ 1 197.1073 0.13
206.0969 C15H12N+ 1 206.0964 2.25
207.0679 C14H9NO+ 1 207.0679 0.36
207.0915 C14H11N2+ 1 207.0917 -0.89
208.0757 C14H10NO+ 1 208.0757 0.24
208.0993 C14H12N2+ 1 208.0995 -1.01
209.1072 C14H13N2+ 1 209.1073 -0.55
210.0913 C14H12NO+ 1 210.0913 -0.19
220.0758 C15H10NO+ 1 220.0757 0.36
220.0994 C15H12N2+ 1 220.0995 -0.23
221.1073 C15H13N2+ 1 221.1073 0.11
222.1151 C15H14N2+ 1 222.1151 0
223.123 C15H15N2+ 1 223.123 -0.11
224.1307 C15H16N2+ 1 224.1308 -0.36
236.0949 C15H12N2O+ 1 236.0944 2.18
251.1179 C16H15N2O+ 1 251.1179 0.04
253.1697 C17H21N2+ 1 253.1699 -0.97
279.1491 C18H19N2O+ 1 279.1492 -0.39
281.1649 C18H21N2O+ 1 281.1648 0.07
293.1646 C19H21N2O+ 1 293.1648 -0.78
309.1835 C19H23N3O+ 1 309.1836 -0.27
324.207 C20H26N3O+ 1 324.207 -0.09
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
56.0494 1314061.4 3
72.0443 7336382.5 18
72.0807 7094872 18
74.0964 51617224 132
86.0963 695690.1 1
100.0757 19361896 49
128.107 20103142 51
152.0616 754920.3 1
153.0699 734964.8 1
154.065 1658684.8 4
156.0808 12595171 32
165.0698 576390.8 1
167.0728 2773699.5 7
168.0807 5750480.5 14
179.0728 755796.8 1
180.0807 154501312 396
181.0648 948426.4 2
181.0885 2308104.2 5
182.0842 3545652.8 9
182.0964 16216758 41
190.0649 2197787 5
191.0729 4136253.2 10
192.0807 32054534 82
193.076 2188820.2 5
193.0886 3521008.2 9
194.0837 1513683.4 3
194.0965 9220594 23
195.1043 1791158 4
196.1121 3882137.2 9
197.1073 48618012 124
206.0969 1397277 3
207.0679 9372034 24
207.0915 10337523 26
208.0757 297064032 762
208.0993 71739168 184
209.1072 2549178.2 6
210.0913 16401506 42
220.0758 3273540.8 8
220.0994 2363702.5 6
221.1073 11903837 30
222.1151 4181794 10
223.123 389442016 999
224.1307 2889612.2 7
236.0949 1203100.9 3
251.1179 14238005 36
253.1697 2937023 7
279.1491 1207110.8 3
281.1649 128290576 329
293.1646 1402061.1 3
309.1835 6593313 16
324.207 27238176 69
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