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MassBank Record: PS036902

Uridine diphospho-2-acetamido-2-deoxy-D-galactose , UDP-GalNAc, UDP-N-acetylgalactosamine, Uridine-5'-diphospho-N-acetylgalactosamine disodium salt; LC-ESI-QQ; MS2

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

ACCESSION: PS036902
RECORD_TITLE: Uridine diphospho-2-acetamido-2-deoxy-D-galactose , UDP-GalNAc, UDP-N-acetylgalactosamine, Uridine-5'-diphospho-N-acetylgalactosamine disodium salt; 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, U5252.
COMMENT: PRIMe compound in-house ID 369
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$NAME: Uridine diphospho-2-acetamido-2-deoxy-D-galactose
CH$NAME: UDP-GalNAc
CH$NAME: UDP-N-acetylgalactosamine
CH$NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
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 7277-98-7
CH$LINK: KEGG C00203
CH$LINK: PUBCHEM CID:23724461
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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 608.46

PK$SPLASH: splash10-0udi-0090000000-7e98ae5dc60202351bde
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  186.0 18291.0 79
  203.0 40709.0 175
  204.0 232371.0 999
  205.0 10219.0 44
//

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