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MassBank Record: MSBNK-RIKEN_ReSpect-PS021801

DL-threo-beta-Methylaspartic acid, 2-Amino-3-methylsuccinic acid, beta-methylaspartate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS021801
RECORD_TITLE: DL-threo-beta-Methylaspartic acid, 2-Amino-3-methylsuccinic acid, beta-methylaspartate; 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, M6126.
COMMENT: PRIMe compound in-house ID 218
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$NAME: DL-threo-beta-Methylaspartic acid
CH$NAME: 2-Amino-3-methylsuccinic acid
CH$NAME: beta-methylaspartate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Aspartic acid
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.13
CH$SMILES: CC(C(C(=O)O)N)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 6667-60-3
CH$LINK: KEGG C03618
CH$LINK: PUBCHEM CID:852
CH$LINK: INCHIKEY LXRUAYBIUSUULX-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 148.15

PK$SPLASH: splash10-0002-0900000000-49abb32fa6dc97e01e09
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  102.0 32181.0 321
  130.0 25951.0 259
  147.0 10756.0 107
  148.0 100252.0 999
//

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