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MassBank Record: PS006904

beta-3-Indolylethylamine hydrochloride, Tryptamine Hydrochloride, 3-(2-Aminoethyl)indole Hydrochloride; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS006904
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 40

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

PK$SPLASH: splash10-0006-1900000000-7239ee0f8829a50e886e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0 3683.0 81
  90.0 6184.0 136
  91.0 13246.0 292
  114.0 3460.0 76
  115.0 12693.0 280
  116.0 6919.0 152
  117.0 21455.0 473
  126.0 1966.0 43
  127.0 7387.0 163
  128.0 1687.0 37
  141.0 4650.0 102
  142.0 12271.0 270
  143.0 25988.0 573
  144.0 45329.0 999
  145.0 1624.0 36
//

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