ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003737
RECORD_TITLE: 1-METHYLLYSERGIC 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$NAME: 1-METHYLLYSERGIC ACID DIETHYLAMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇N₃O
CH$EXACT_MASS: 337.21541
CH$SMILES: CCN(CC)C(=O)C([H])(C4)C([H])=C(c31)C([H])(N(C)4)Cc(c([H])2)c(c(ccc3)n(C)2)1
CH$IUPAC: InChI=1S/C21H27N3O/c1-5-24(6-2)21(25)15-10-17-16-8-7-9-18-20(16)14(12-22(18)3)11-19(17)23(4)13-15/h7-10,12,15,19H,5-6,11,13H2,1-4H3/t15-,19-/m1/s1
CH$LINK: INCHIKEY VQZYKSWQIQANKB-DNVCBOLYSA-N
CH$LINK: COMPTOX DTXSID00895034

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$SPLASH: splash10-000i-5898000000-ff982ca2540a4bd75d55
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55 7 70
  56 15 150
  57 39 390
  58 0.6 6
  69 4 40
  70 5 50
  71 4 40
  72 0.09 1
  81 3 30
  83 3 30
  85 4 40
  100 0.07 1
  101 3 30
  112 3 30
  113 1 10
  117 0.04 0
  118 11 110
  125 4 40
  127 3 30
  128 0.09 1
  150 5 50
  152 3 30
  153 4 40
  154 0.04 0
  155 1 10
  164 1 10
  165 3 30
  166 0.03 0
  167 5 50
  168 11 110
  169 3 30
  180 0.03 0
  181 14 140
  182 4 40
  183 1 10
  191 0.03 0
  192 8 80
  193 7 70
  194 17 170
  195 0.48 5
  196 10 100
  197 1 10
  205 7 70
  206 0.11 1
  207 5 50
  208 4 40
  209 4 40
  210 0.21 2
  211 3 30
  219 9 90
  220 7 70
  221 0.28 3
  222 13 130
  223 3 30
  234 5 50
  235 0.52 5
  236 32 320
  237 38 380
  238 7 70
  294 0.03 0
  336 1 10
  337 99.99 999
  338 22 220
  339 3 30
//