ACCESSION: MSBNK-RIKEN_ReSpect-PS021202
RECORD_TITLE: DL-2,3-Diaminopropionic acid monohydrochloride, DL-Dap, DL-3-Aminoalanine Hydrochloride, DL-2,3-Diaminopropionate; 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, D1502.
COMMENT: PRIMe compound in-house ID 212
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$NAME: DL-2,3-Diaminopropionic acid monohydrochloride
CH$NAME: DL-Dap
CH$NAME: DL-3-Aminoalanine Hydrochloride
CH$NAME: DL-2,3-Diaminopropionate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Alanine
CH$FORMULA: C₃H₈N₂O₂
CH$EXACT_MASS: 104.109
CH$SMILES: C(C(C(=O)O)N)N
CH$IUPAC: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
CH$LINK: CAS 515-94-6
CH$LINK: KEGG C06393
CH$LINK: PUBCHEM CID:364
CH$LINK: INCHIKEY PECYZEOJVXMISF-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 105.08

PK$SPLASH: splash10-000i-9000000000-0841c10f2038485ec953
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.0 2596.0 43
  41.0 2018.0 33
  42.0 9864.0 162
  58.0 3999.0 66
  59.0 25130.0 413
  69.0 3481.0 57
  70.0 22898.0 377
  76.0 7297.0 120
  87.0 12556.0 207
  88.0 60718.0 999
  105.0 9560.0 157
//