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MassBank Record: PS017304

Argininosuccinic acid disodium salt, Argininosuccinate; LC-ESI-QQ; MS2

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

ACCESSION: PS017304
RECORD_TITLE: Argininosuccinic acid disodium salt, Argininosuccinate; 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, A5707.
COMMENT: PRIMe compound in-house ID 173
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$NAME: Argininosuccinic acid disodium salt
CH$NAME: Argininosuccinate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Succinic acid
CH$FORMULA: C10H18N4O6
CH$EXACT_MASS: 290.276
CH$SMILES: C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)
CH$LINK: CAS 2387-71-5
CH$LINK: KEGG C03406
CH$LINK: PUBCHEM CID:439998
CH$LINK: INCHIKEY KDZOASGQNOPSCU-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 290.28

PK$SPLASH: splash10-03k9-9700000000-7adb344d745cc603a38e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0 9833.0 210
  70.0 37412.0 800
  71.0 10932.0 234
  87.0 2858.0 61
  88.0 11701.0 250
  95.0 1698.0 36
  96.0 8264.0 177
  113.0 15925.0 340
  114.0 46742.0 999
  115.0 6324.0 135
  290.0 1875.0 40
//

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