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MassBank Record: PS037006

Uridine-5'-diphospho-N-acetylglucosamine sodium salt , UDP-GlcNAc, UDP-N-acetylglucosamine, UDPAG; LC-ESI-QQ; MS2

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

ACCESSION: PS037006
RECORD_TITLE: Uridine-5'-diphospho-N-acetylglucosamine sodium salt , UDP-GlcNAc, UDP-N-acetylglucosamine, UDPAG; 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, U4375.
COMMENT: PRIMe compound in-house ID 370
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$NAME: Uridine-5'-diphospho-N-acetylglucosamine sodium salt
CH$NAME: UDP-GlcNAc
CH$NAME: UDP-N-acetylglucosamine
CH$NAME: UDPAG
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C17H27N3O17P2
CH$EXACT_MASS: 607.359
CH$SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)
CH$LINK: CAS 528-04-1
CH$LINK: KEGG C00043
CH$LINK: PUBCHEM CID:445675
CH$LINK: INCHIKEY LFTYTUAZOPRMMI-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 608.45

PK$SPLASH: splash10-000i-0910000000-464c7af3bae49208104d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.0 5860.0 133
  99.0 2519.0 57
  126.0 9149.0 208
  137.0 5736.0 130
  138.0 43968.0 999
  144.0 12326.0 280
  168.0 10808.0 246
  185.0 2863.0 65
  186.0 2138.0 49
  203.0 2966.0 67
  204.0 10374.0 236
//

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