ACCESSION: MSBNK-Keio_Univ-KO009040
RECORD_TITLE: 5-Methoxy-N,N-dimethyltryptamine; LC-ESI-IT; MS2; m/z: 219; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M103

CH$NAME: 5-Methoxy-N,N-dimethyltryptamine
CH$NAME: Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈N₂O
CH$EXACT_MASS: 218.14191
CH$SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)OC
CH$IUPAC: InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
CH$LINK: CAS 1019-45-0
CH$LINK: KEGG C08309
CH$LINK: PUBCHEM 10507
CH$LINK: INCHIKEY ZSTKHSQDNIGFLM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70144324

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 219
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-026ae917940e27f31556
PK$ANNOTATION: m/z struct. num formula mass
  174.1 1 1 C11H12NO 174.09189
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  70.2 35.51 1
  72.2 4457.96 5
  77.5 34.56 1
  89.1 409.99 1
  104.9 114.10 1
  107.1 1358.16 2
  118.1 152.22 1
  123.0 87.56 1
  131.0 45.82 1
  133.0 179.03 1
  137.0 87.98 1
  142.1 119.14 1
  143.1 267.59 1
  144.0 107.14 1
  145.0 285.41 1
  147.0 85.68 1
  148.1 17829.92 22
  149.1 33.26 1
  159.1 822.37 1
  161.1 337.06 1
  162.1 128.84 1
  163.2 319.58 1
  173.1 95.49 1
  174.1 818667.17 999
  175.1 2628.71 3
  177.1 84.91 1
  178.9 153.06 1
  189.1 298.94 1
  191.2 610.21 1
  201.1 1347.65 2
  203.1 113.42 1
  218.0 151.40 1
  219.1 22576.76 28
  220.2 353.41 1
//