MassBank Record: MSBNK-Waters-WA001254
ACCESSION: MSBNK-Waters-WA001254
RECORD_TITLE: Lysergide; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Lysergide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H25N3O
CH$EXACT_MASS: 323.19976
CH$SMILES: CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
CH$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/t14-,18-/m1/s1
CH$LINK: CAS
50-37-3
CH$LINK: INCHIKEY
VAYOSLLFUXYJDT-RDTXWAMCSA-N
CH$LINK: COMPTOX
DTXSID1023231
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 12.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0690000000-ab3b22bf837e809cb7e3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
128 59 59
129 12 12
153 51 51
154 47 47
155 8 8
156 24 24
165 20 20
167 86 86
168 51 51
169 8 8
179 8 8
180 384 384
181 118 118
182 215 215
183 31 31
190 27 27
191 94 94
192 208 208
193 106 106
194 102 102
195 51 51
196 59 59
197 168 168
198 20 20
206 12 12
207 533 533
208 999 999
209 137 137
210 24 24
220 16 16
221 133 133
222 31 31
223 670 670
224 98 98
236 8 8
251 12 12
281 20 20
324 20 20
//