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MassBank Record: PS038301

3-Guanidinopropanoic acid, N-(Aminomethyl)-beta-alanine, 3-Guanidinopropionic acid, 3-Guanidinopropanoate, beta-Guanidinopropionic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS038301
RECORD_TITLE: 3-Guanidinopropanoic acid, N-(Aminomethyl)-beta-alanine, 3-Guanidinopropionic acid, 3-Guanidinopropanoate, beta-Guanidinopropionic 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, G6878.
COMMENT: PRIMe compound in-house ID 383
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$NAME: 3-Guanidinopropanoic acid
CH$NAME: N-(Aminomethyl)-beta-alanine
CH$NAME: 3-Guanidinopropionic acid
CH$NAME: 3-Guanidinopropanoate
CH$NAME: beta-Guanidinopropionic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C4H9N3O2
CH$EXACT_MASS: 131.135
CH$SMILES: C(CN=C(N)N)C(=O)O
CH$IUPAC: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
CH$LINK: CAS 353-09-3
CH$LINK: KEGG C03065
CH$LINK: PUBCHEM CID:67701
CH$LINK: INCHIKEY KMXXSJLYVJEBHI-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 132.12

PK$SPLASH: splash10-001i-0900000000-4a48b3c7a9155f136bbb
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  131.0 209678.0 98
  132.0 2146687.0 999
//

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