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MassBank Record: PS027601

L-Homocarnosine, GABA-His, gamma-aminobutyrylhistidine, gamma-Aminobutyryl-L-histidine; LC-ESI-QQ; MS2

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

ACCESSION: PS027601
RECORD_TITLE: L-Homocarnosine, GABA-His, gamma-aminobutyrylhistidine, gamma-Aminobutyryl-L-histidine; 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, H4885.
COMMENT: PRIMe compound in-house ID 276
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$NAME: L-Homocarnosine
CH$NAME: GABA-His
CH$NAME: gamma-aminobutyrylhistidine
CH$NAME: gamma-Aminobutyryl-L-histidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Carnosine
CH$FORMULA: C10H16N4O3
CH$EXACT_MASS: 240.263
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN
CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)
CH$LINK: CAS 3650-73-5
CH$LINK: KEGG C00884
CH$LINK: PUBCHEM CID:89235
CH$LINK: INCHIKEY CCLQKVKJOGVQLU-UHFFFAOYSA-N

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 241.33

PK$SPLASH: splash10-0a4l-0950000000-c46dd5eb1d91b398dae7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  155.0 4421.0 68
  156.0 65356.0 999
  240.0 2221.0 34
  241.0 39332.0 601
  242.0 2440.0 37
//

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