ACCESSION: MSBNK-RIKEN_ReSpect-PS072511
RECORD_TITLE: UDP-glucose Disodium Salt, Uridine-5'-diphospho-glucose, UDP-glucose, UDPG, UDP-Glc, UDP-glucopyranoside; 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 Wako, 214-00941.
COMMENT: PRIMe compound in-house ID S0122
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$NAME: UDP-glucose Disodium Salt
CH$NAME: Uridine-5'-diphospho-glucose
CH$NAME: UDP-glucose
CH$NAME: UDPG
CH$NAME: UDP-Glc
CH$NAME: UDP-glucopyranoside
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C₁₅H₂₄N₂O₁₇P₂
CH$EXACT_MASS: 566.306
CH$SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)
CH$LINK: CAS 133-89-1
CH$LINK: KEGG C00029
CH$LINK: PUBCHEM CID:8629
CH$LINK: INCHIKEY HSCJRCZFDFQWRP-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 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 565.41

PK$SPLASH: splash10-00di-3019000000-8a11c52a9f5b699f7ab1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.0 4992.0 92
  79.0 18105.0 333
  97.0 5097.0 94
  241.0 10050.0 185
  280.0 2758.0 51
  322.0 12529.0 231
  323.0 54268.0 999
//