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MassBank Record: PS126401

L-Canavanine , O-((Aminoiminomethyl)amino)-L-homoserine, L-alpha-Amino-gamma-(guanidinooxy)-n-butyric acid; LC-ESI-QQ; MS2

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

ACCESSION: PS126401
RECORD_TITLE: L-Canavanine , O-((Aminoiminomethyl)amino)-L-homoserine, L-alpha-Amino-gamma-(guanidinooxy)-n-butyric acid; 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, C1625.
COMMENT: PRIMe compound in-house ID V0138
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$NAME: L-Canavanine
CH$NAME: O-((Aminoiminomethyl)amino)-L-homoserine
CH$NAME: L-alpha-Amino-gamma-(guanidinooxy)-n-butyric acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C5H12N4O3
CH$EXACT_MASS: 176.176
CH$SMILES: C(CON=C(N)N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)
CH$LINK: CAS 543-38-4
CH$LINK: KEGG C00308
CH$LINK: PUBCHEM CID:439202
CH$LINK: INCHIKEY FSBIGDSBMBYOPN-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 177.21

PK$SPLASH: splash10-004i-0900000000-31bf4f45361a0f939788
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  160.0 61637.0 45
  176.0 96932.0 70
  177.0 1380051.0 999
//

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