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MassBank Record: MSBNK-RIKEN_ReSpect-PS003403

5-Hydoxytryptamine hydrochloride, 5-HT, Enteramine, 3-(2-Aminoethyl)-5-hydroxyindole hydrochloride, Serotonin hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS003403
RECORD_TITLE: 5-Hydoxytryptamine hydrochloride, 5-HT, Enteramine, 3-(2-Aminoethyl)-5-hydroxyindole hydrochloride, Serotonin 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 SIGMA, H9523.
COMMENT: PRIMe compound in-house ID 34
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$NAME: 5-Hydoxytryptamine hydrochloride
CH$NAME: 5-HT
CH$NAME: Enteramine
CH$NAME: 3-(2-Aminoethyl)-5-hydroxyindole hydrochloride
CH$NAME: Serotonin hydrochloride
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Tryptamine
CH$FORMULA: C10H12N2O
CH$EXACT_MASS: 176.219
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$LINK: CAS 50-67-9
CH$LINK: KEGG C00780
CH$LINK: PUBCHEM CID:5202
CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075330

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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 177.21

PK$SPLASH: splash10-03di-0900000000-727e84d8823fe747342b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0 14174.0 101
  117.0 10119.0 72
  131.0 7551.0 54
  132.0 14412.0 103
  142.0 10138.0 72
  158.0 6219.0 44
  159.0 26417.0 189
  160.0 139969.0 999
//

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