ACCESSION: MSBNK-RIKEN_ReSpect-PS026703
RECORD_TITLE: Asn, (S)-2-Amino-4-butanediamic Acid, L-Asparagine, L-Aspartic acid 4-amide, (S)-2-Aminosuccinic acid 4-amide, (S)-2,4-Diamino-4-oxobutanoic 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, A0884.
COMMENT: PRIMe compound in-house ID 267
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$NAME: Asn
CH$NAME: (S)-2-Amino-4-butanediamic Acid
CH$NAME: L-Asparagine
CH$NAME: L-Aspartic acid 4-amide
CH$NAME: (S)-2-Aminosuccinic acid 4-amide
CH$NAME: (S)-2,4-Diamino-4-oxobutanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Asparagine
CH$FORMULA: C₄H₈N₂O₃
CH$EXACT_MASS: 132.119
CH$SMILES: C(C(C(=O)O)N)C(=O)N
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
CH$LINK: CAS 70-47-3
CH$LINK: KEGG C00152
CH$LINK: PUBCHEM CID:6267
CH$LINK: INCHIKEY DCXYFEDJOCDNAF-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 133.11

PK$SPLASH: splash10-00di-9000000000-931d3592139b9ff2eaf1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  28.0 6866.0 166
  42.0 3575.0 86
  43.0 10385.0 251
  44.0 7058.0 171
  45.0 3969.0 96
  46.0 7339.0 178
  70.0 4266.0 103
  73.0 17232.0 417
  74.0 41297.0 999
  87.0 2709.0 66
  88.0 2129.0 52
  115.0 1618.0 39
  132.0 3157.0 76
  133.0 1388.0 34
  136.0 1501.0 36
//