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MassBank Record: PS037010

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: PS037010
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 606.48

PK$SPLASH: splash10-0a4i-0003009000-8a8a2c7f9f8e541abcbf
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  281.0 3386.0 78
  282.0 3891.0 90
  300.0 3697.0 85
  384.0 8056.0 186
  385.0 16367.0 378
  604.0 6031.0 139
  605.0 7778.0 180
  606.0 43219.0 999
  607.0 13666.0 316
//

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