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MassBank Record: PS033302

L-(+)-a-Amino-3,5-dioxo-1,2,4-oxadiazolidine-2-propanoic Acid, Quisqualic acid, 3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine, Quisqualate; LC-ESI-QQ; MS2

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

ACCESSION: PS033302
RECORD_TITLE: L-(+)-a-Amino-3,5-dioxo-1,2,4-oxadiazolidine-2-propanoic Acid, Quisqualic acid, 3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine, Quisqualate; 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, Q2128.
COMMENT: PRIMe compound in-house ID 333
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$NAME: L-(+)-a-Amino-3,5-dioxo-1,2,4-oxadiazolidine-2-propanoic Acid
CH$NAME: Quisqualic acid
CH$NAME: 3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine
CH$NAME: Quisqualate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Quisqualic acid
CH$FORMULA: C5H7N3O5
CH$EXACT_MASS: 189.127
CH$SMILES: C(C(C(=O)O)N)N1C(=O)NC(=O)O1
CH$IUPAC: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)
CH$LINK: CAS 52809-07-1
CH$LINK: KEGG C08296
CH$LINK: PUBCHEM CID:40539
CH$LINK: INCHIKEY ASNFTDCKZKHJSW-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 190.19

PK$SPLASH: splash10-0a4i-9400000000-61223b83855532bb60c4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0 16413.0 280
  57.0 58562.0 999
  100.0 10088.0 172
  144.0 10242.0 175
  188.0 2044.0 35
  189.0 1825.0 31
  190.0 10190.0 174
//

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