ACCESSION: MSBNK-RIKEN_ReSpect-PS006901
RECORD_TITLE: beta-3-Indolylethylamine hydrochloride, Tryptamine Hydrochloride, 3-(2-Aminoethyl)indole Hydrochloride; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound WAKO, 204-09781.
COMMENT: PRIMe compound in-house ID 69
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: beta-3-Indolylethylamine hydrochloride
CH$NAME: Tryptamine Hydrochloride
CH$NAME: 3-(2-Aminoethyl)indole Hydrochloride
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Tryptamine
CH$FORMULA: C₁₀H₁₂N₂
CH$EXACT_MASS: 160.22
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
CH$LINK: CAS 61-54-1
CH$LINK: KEGG C00398
CH$LINK: PUBCHEM CID:1150
CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2075340

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 161.18

PK$SPLASH: splash10-0006-0900000000-8884114564e97033c718
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  143.0 179190.0 116
  144.0 1548832.0 999
  160.0 61432.0 40
  161.0 699937.0 451
//