ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003738
RECORD_TITLE: 2-BROMOLYSERGIC ACID DIETHYLAMIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 2-BROMOLYSERGIC ACID DIETHYLAMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24BrN3O
CH$EXACT_MASS: 401.11028
CH$SMILES: CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C
CH$IUPAC: InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
CH$LINK: INCHIKEY VKRAXSZEDRWLAG-SJKOYZFVSA-N
CH$LINK: COMPTOX DTXSID30878496
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-1294600000-3445c04104c6abbd3806
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  72 53 530
  100 21 210
  110 7 70
  128 2.8 28
  140 3 30
  151 14 140
  166 6 60
  178 0.21 2
  179 10 100
  180 13 130
  191 10 100
  192 0.09 1
  193 6 60
  205 21 210
  206 15 150
  207 0.14 1
  219 15 150
  220 13 130
  221 23 230
  222 0.12 1
  232 8 80
  234 8 80
  245 7 70
  247 0.07 1
  259 32 320
  260 14 140
  261 31 310
  274 0.19 2
  275 5 50
  276 17 170
  285 25 250
  286 0.1 1
  287 22 220
  288 7 70
  299 53 530
  300 0.4 4
  301 74 740
  302 38 380
  303 22 220
  358 0.06 1
  359 2 20
  360 6 60
  401 99.99 999
  402 0.21 2
  403 99 990
  404 20 200
//
