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MassBank Record: MSBNK-RIKEN_ReSpect-PS099702

NAA, Ac-Asp, N-Acetylaspartate, N-Acetyl-aspartate, N-Acetyl-DL-aspartic acid , 2-acetamidobutanedioic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS099702
RECORD_TITLE: NAA, Ac-Asp, N-Acetylaspartate, N-Acetyl-aspartate, N-Acetyl-DL-aspartic acid , 2-acetamidobutanedioic 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, A5625.
COMMENT: PRIMe compound in-house ID N0055
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$NAME: NAA
CH$NAME: Ac-Asp
CH$NAME: N-Acetylaspartate
CH$NAME: N-Acetyl-aspartate
CH$NAME: N-Acetyl-DL-aspartic acid
CH$NAME: 2-acetamidobutanedioic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Aspartic acid
CH$FORMULA: C6H9NO5
CH$EXACT_MASS: 175.14
CH$SMILES: CC(=O)NC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS 2545-40-6
CH$LINK: KEGG C01042
CH$LINK: PUBCHEM CID:65065
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-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 176.16

PK$SPLASH: splash10-0019-9700000000-2e2ad42bfbd7f72c5aad
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.0 7104.0 172
  46.0 1636.0 40
  70.0 3142.0 76
  74.0 8923.0 216
  87.0 11435.0 277
  88.0 41209.0 999
  116.0 14201.0 344
  130.0 5703.0 138
  133.0 10597.0 257
  134.0 33560.0 814
//

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