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MassBank Record: PS030601

beta-Ureidopropionic acid, 3-ureidopropionic acid, N-Carbamyl-beta-alanine, 3-ureidopropionate, Carbamoyl-beta-Ala; LC-ESI-QQ; MS2

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

ACCESSION: PS030601
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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 133.1

PK$SPLASH: splash10-001i-3900000000-b2d2df68cb4a65cb9191
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0 4286.0 51
  89.0 11023.0 132
  90.0 32089.0 384
  114.0 9647.0 116
  115.0 33436.0 400
  132.0 11593.0 139
  133.0 83436.0 999
//

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