ACCESSION: MSBNK-RIKEN_ReSpect-PS017303
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 30

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

PK$SPLASH: splash10-03k9-8910000000-6d52121262c458ef9af3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0 16597.0 186
  70.0 49751.0 556
  71.0 9488.0 106
  87.0 3684.0 41
  88.0 13941.0 156
  113.0 12181.0 136
  114.0 89380.0 999
  115.0 3533.0 39
  290.0 12757.0 143
//