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MassBank Record: PS066406

D-Ala-D-ala, D-Alanyl-D-alanine, D-Alaninyl-D-alanine; LC-ESI-QQ; MS2

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

ACCESSION: PS066406
RECORD_TITLE: D-Ala-D-ala, D-Alanyl-D-alanine, D-Alaninyl-D-alanine; 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, A0912.
COMMENT: PRIMe compound in-house ID S0052
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$NAME: D-Ala-D-ala
CH$NAME: D-Alanyl-D-alanine
CH$NAME: D-Alaninyl-D-alanine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.173
CH$SMILES: CC(C(=O)NC(C)C(=O)O)N
CH$IUPAC: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
CH$LINK: CAS 923-16-0
CH$LINK: KEGG C00993
CH$LINK: PUBCHEM CID:5460362
CH$LINK: INCHIKEY DEFJQIDDEAULHB-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 161.17

PK$SPLASH: splash10-0006-9000000000-0443bfef6a59294cf829
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  42.0 3846.0 41
  43.0 26738.0 282
  44.0 94833.0 999
//

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