ACCESSION: MSBNK-RIKEN_ReSpect-PS023702
RECORD_TITLE: Glycylglycine, Gly-Gly, 2-(Aminoacetamido)acetic Acid, Glycine dipeptide, Diglycine; 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, G1002.
COMMENT: PRIMe compound in-house ID 237
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$NAME: Glycylglycine
CH$NAME: Gly-Gly
CH$NAME: 2-(Aminoacetamido)acetic Acid
CH$NAME: Glycine dipeptide
CH$NAME: Diglycine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C₄H₈N₂O₃
CH$EXACT_MASS: 132.119
CH$SMILES: C(C(=O)NCC(=O)O)N
CH$IUPAC: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
CH$LINK: CAS 556-50-3
CH$LINK: KEGG C02037
CH$LINK: PUBCHEM CID:11163
CH$LINK: INCHIKEY YMAWOPBAYDPSLA-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 133.11

PK$SPLASH: splash10-0059-9000000000-61e880953a821f024b57
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  29.0 35378.0 180
  30.0 156861.0 798
  75.0 35915.0 183
  76.0 196365.0 999
  132.0 8871.0 45
  133.0 37091.0 189
//