MassBank Record: MSBNK-RIKEN_ReSpect-PS030605
ACCESSION: MSBNK-RIKEN_ReSpect-PS030605
RECORD_TITLE: beta-Ureidopropionic acid, 3-ureidopropionic acid, N-Carbamyl-beta-alanine, 3-ureidopropionate, Carbamoyl-beta-Ala; 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 Aldrich, 94295.
COMMENT: PRIMe compound in-house ID 306
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$NAME: beta-Ureidopropionic acid
CH$NAME: 3-ureidopropionic acid
CH$NAME: N-Carbamyl-beta-alanine
CH$NAME: 3-ureidopropionate
CH$NAME: Carbamoyl-beta-Ala
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.119
CH$SMILES: C(CNC(=O)N)C(=O)O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
CH$LINK: CAS
462-88-4
CH$LINK: KEGG
C02642
CH$LINK: PUBCHEM
CID:111
CH$LINK: INCHIKEY
JSJWCHRYRHKBBW-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 50
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 133.1
PK$SPLASH: splash10-0a4i-9000000000-f3644ddde874671631bf
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
56.0 211489.0 999
//
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