ACCESSION: MSBNK-Keio_Univ-KO003402
RECORD_TITLE: 5-Methoxytryptamine; LC-ESI-QQ; MS2; CE:10 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 M040

CH$NAME: 5-Methoxytryptamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄N₂O
CH$EXACT_MASS: 190.11061
CH$SMILES: COC1=CC2=C(C=C1)NC=C2CCN
CH$IUPAC: InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
CH$LINK: CAS 608-07-1
CH$LINK: KEGG C05659
CH$LINK: NIKKAJI J7.009B
CH$LINK: PUBCHEM SID:7970
CH$LINK: INCHIKEY JTEJPPKMYBDEMY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60209638

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-c4f465460bde21d469be
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.300 24752.5 1
  62.000 153465.5 1
  70.900 49505.0 1
  72.700 74257.5 1
  83.000 54455.5 1
  86.700 113861.5 1
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  100.800 39604.0 1
  104.900 767327.5 2
  106.200 237624.0 1
  108.800 14851.5 1
  113.400 207921.0 1
  115.100 44554.5 1
  116.900 44554.5 1
  123.300 163366.5 1
  126.900 34653.5 1
  128.600 19802.0 1
  129.000 39604.0 1
  130.100 64356.5 1
  130.800 202970.5 1
  141.200 262376.5 1
  142.100 138614.0 1
  143.400 430693.5 1
  144.000 79208.0 1
  146.400 44554.5 1
  148.200 188119.0 1
  155.300 39604.0 1
  156.100 79208.0 1
  158.200 69307.0 1
  159.200 1188120.0 3
  162.000 222772.5 1
  173.700 10242584.5 26
  174.200 401074658.5 999
  175.200 44554.5 1
  191.400 149005099.5 371
  209.300 79208.0 1
//