ACCESSION: MSBNK-Keio_Univ-KO003506
RECORD_TITLE: 5-Methoxy-N,N-dimethyltryptamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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: NIKKAJI J21.248B
CH$LINK: PUBCHEM SID:10507
CH$LINK: INCHIKEY ZSTKHSQDNIGFLM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70144324

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 219
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a59-7900000000-995a794ee19726d9dad1
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  40.900 44554.5 1
  42.000 173267.5 2
  43.000 277228.0 2
  44.000 19802.0 1
  46.000 74257.5 1
  55.000 34653.5 1
  56.300 559406.5 5
  58.300 112311993.5 999
  65.000 89109.0 1
  68.900 19802.0 1
  71.800 99010.0 1
  77.000 806931.5 7
  78.000 1272278.5 11
  79.100 252475.5 2
  80.200 133663.5 1
  81.400 34653.5 1
  89.100 361386.5 3
  90.100 603961.0 5
  91.100 3069310.0 27
  101.800 133663.5 1
  103.200 1410892.5 13
  104.100 2173269.5 19
  105.300 4212875.5 37
  106.100 94059.5 1
  107.200 504951.0 4
  108.000 306931.0 3
  114.300 212871.5 2
  115.300 6831690.0 61
  116.200 2089111.0 19
  117.200 4569311.5 41
  118.100 366337.0 3
  119.300 113861.5 1
  121.200 247525.0 2
  126.100 49505.0 1
  127.100 707921.5 6
  128.200 712872.0 6
  129.300 386139.0 3
  130.200 48267375.0 429
  131.200 32559438.5 290
  131.800 1346536.0 12
  133.100 737624.5 7
  133.900 103960.5 1
  140.200 267327.0 2
  141.200 391089.5 3
  142.100 2732676.0 24
  143.100 13737637.5 122
  144.200 752476.0 7
  145.000 123762.5 1
  146.200 143564.5 1
  147.100 480198.5 4
  148.300 108911.0 1
  156.900 54455.5 1
  158.100 3108914.0 28
  159.100 11257437.0 100
  172.000 89109.0 1
  173.300 262376.5 2
  174.200 1009902.0 9
//