ACCESSION: MSBNK-RIKEN_ReSpect-PS020305
RECORD_TITLE: DL-Dapm, DL-2,6-Diaminoheptanedioic acid, M-DAP, DL-alpha,epsilon-Diaminopimelic acid, DL-2,6-Diaminopimelate; 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, D1377.
COMMENT: PRIMe compound in-house ID 203
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$NAME: DL-Dapm
CH$NAME: DL-2,6-Diaminoheptanedioic acid
CH$NAME: M-DAP
CH$NAME: DL-alpha,epsilon-Diaminopimelic acid
CH$NAME: DL-2,6-Diaminopimelate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid
CH$FORMULA: C₇H₁₄N₂O₄
CH$EXACT_MASS: 190.199
CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CAS 583-93-7
CH$LINK: KEGG C00666
CH$LINK: PUBCHEM CID:865
CH$LINK: INCHIKEY GMKMEZVLHJARHF-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 191.23

PK$SPLASH: splash10-0a59-9000000000-5766d5ad75d78bd8da1d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  42.0 2998.0 56
  54.0 13459.0 253
  55.0 53228.0 999
  56.0 23547.0 442
  79.0 1878.0 35
  81.0 11149.0 209
  82.0 20486.0 384
  83.0 7215.0 135
  84.0 2916.0 55
  94.0 1708.0 32
  128.0 1852.0 35
//