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MassBank Record: MSBNK-RIKEN_ReSpect-PS102502

Guanidineacetic acid, N-Guanylglycine, Guanidinoacetate, Betacyamine, Glykocyamin, Glycocyamine, Guanidoacetate, N-Amidinoglycine, Betasyamine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS102502
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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 118.08

PK$SPLASH: splash10-0100-9400000000-15b6ea325f5960592b3e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  29.0 7705.0 117
  30.0 30786.0 465
  42.0 6714.0 102
  43.0 17525.0 265
  55.0 2774.0 42
  71.0 7541.0 114
  72.0 66071.0 999
  73.0 12419.0 188
  75.0 8268.0 125
  76.0 46173.0 698
  100.0 7309.0 111
  101.0 23303.0 352
  116.0 4563.0 69
  117.0 16086.0 243
  118.0 50234.0 760
//

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