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MassBank Record: MSBNK-RIKEN_ReSpect-PS038302

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: MSBNK-RIKEN_ReSpect-PS038302
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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 132.12

PK$SPLASH: splash10-0089-9500000000-5ea57ec365decebd2456
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  30.0 18460.0 128
  43.0 12235.0 85
  59.0 4928.0 34
  60.0 21448.0 148
  71.0 15426.0 107
  72.0 144408.0 999
  73.0 7896.0 55
  89.0 9797.0 68
  90.0 42561.0 294
  97.0 6171.0 43
  114.0 15158.0 105
  115.0 12781.0 88
  131.0 31271.0 216
  132.0 118063.0 817
//

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