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MassBank Record: PS026701

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

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

ACCESSION: PS026701
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 10

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

PK$SPLASH: splash10-001i-1900000000-73474c09a0ae8607a84b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  87.0 94108.0 212
  116.0 13451.0 30
  132.0 55475.0 125
  133.0 443289.0 999
//

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