ACCESSION: MSBNK-RIKEN_ReSpect-PS102501
RECORD_TITLE: Guanidineacetic acid, N-Guanylglycine, Guanidinoacetate, Betacyamine, Glykocyamin, Glycocyamine, Guanidoacetate, N-Amidinoglycine, Betasyamine; 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 TCI, G0167.
COMMENT: PRIMe compound in-house ID N0083
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$NAME: Guanidineacetic acid
CH$NAME: N-Guanylglycine
CH$NAME: Guanidinoacetate
CH$NAME: Betacyamine
CH$NAME: Glykocyamin
CH$NAME: Glycocyamine
CH$NAME: Guanidoacetate
CH$NAME: N-Amidinoglycine
CH$NAME: Betasyamine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Glycocyamine
CH$FORMULA: C₃H₇N₃O₂
CH$EXACT_MASS: 117.108
CH$SMILES: C(C(=O)O)N=C(N)N
CH$IUPAC: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
CH$LINK: CAS 352-97-6
CH$LINK: KEGG C00581
CH$LINK: PUBCHEM CID:763
CH$LINK: INCHIKEY BPMFZUMJYQTVII-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 118.08

PK$SPLASH: splash10-014i-0900000000-b97b1c4ceb26a105a2b1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  76.0 40596.0 39
  101.0 47791.0 46
  117.0 133818.0 129
  118.0 1034280.0 999
//