ACCESSION: MSBNK-RIKEN_ReSpect-PS104802
RECORD_TITLE: Carbamoyl-DL-aspartic acid, N-Carbamoylaspartate, N-(aminocarbonyl)-DL-aspartic acid, N-Carbamyl-DL-aspartic acid, Ureidosuccinic 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 Wako/Alfa Aesar, 503-77911/923-37-5.
COMMENT: PRIMe compound in-house ID N0106
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$NAME: Carbamoyl-DL-aspartic acid
CH$NAME: N-Carbamoylaspartate
CH$NAME: N-(aminocarbonyl)-DL-aspartic acid
CH$NAME: N-Carbamyl-DL-aspartic acid
CH$NAME: Ureidosuccinic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Aspartic acid
CH$FORMULA: C₅H₈N₂O₅
CH$EXACT_MASS: 176.128
CH$SMILES: C(C(C(=O)O)NC(=O)N)C(=O)O
CH$IUPAC: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
CH$LINK: CAS 923-37-5
CH$LINK: KEGG C00438
CH$LINK: PUBCHEM CID:93072
CH$LINK: INCHIKEY HLKXYZVTANABHZ-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 177.17

PK$SPLASH: splash10-0019-9700000000-eb8158783633c44ca48a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  73.0 4129.0 63
  74.0 14886.0 227
  87.0 5755.0 88
  88.0 65602.0 999
  115.0 8874.0 135
  116.0 15785.0 240
  133.0 8155.0 124
  134.0 41803.0 637
  176.0 3229.0 49
//