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MassBank Record: MSBNK-RIKEN_ReSpect-PS126403

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: MSBNK-RIKEN_ReSpect-PS126403
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 30

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

PK$SPLASH: splash10-004i-9100000000-957261338ab4ea32bd15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.0 3131.0 35
  56.0 24485.0 273
  57.0 3034.0 34
  58.0 8800.0 98
  71.0 7509.0 84
  72.0 26845.0 300
  73.0 6713.0 75
  74.0 19088.0 213
  75.0 19906.0 222
  76.0 89494.0 999
  84.0 3381.0 38
  101.0 3888.0 43
  102.0 12085.0 135
  118.0 5016.0 56
  176.0 4515.0 50
  177.0 8437.0 94
//

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