ACCESSION: MSBNK-Waters-WA001253
RECORD_TITLE: Lysergide; LC-ESI-Q; MS; POS; 90 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a59-0960000000-11eb40c6f02293a2e639
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  115 12 12
  128 24 24
  129 35 35
  130 8 8
  140 12 12
  141 12 12
  142 8 8
  152 59 59
  153 208 208
  154 121 121
  155 35 35
  156 16 16
  164 20 20
  165 51 51
  166 16 16
  167 223 223
  168 74 74
  169 12 12
  178 27 27
  179 27 27
  180 400 400
  181 184 184
  182 204 204
  183 27 27
  190 31 31
  191 161 161
  192 176 176
  193 157 157
  194 98 98
  195 47 47
  196 35 35
  197 63 63
  205 24 24
  206 27 27
  207 999 999
  208 498 498
  209 67 67
  210 8 8
  220 27 27
  221 133 133
  222 39 39
  223 145 145
  224 24 24
  235 8 8
  324 24 24
//