ACCESSION: MSBNK-RIKEN_ReSpect-PS025704
RECORD_TITLE: 5'-IDP, IDP, Inosine-5'-diphosphate sodium 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, I4375.
COMMENT: PRIMe compound in-house ID 257
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$NAME: 5'-IDP
CH$NAME: IDP
CH$NAME: Inosine-5'-diphosphate sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Inosine phosphate
CH$FORMULA: C₁₀H₁₄N₄O₁₁P₂
CH$EXACT_MASS: 428.191
CH$SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)
CH$LINK: KEGG C00104
CH$LINK: PUBCHEM CID:6831
CH$LINK: INCHIKEY JPXZQMKKFWMMGK-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 429.31

PK$SPLASH: splash10-000i-1900000000-73d6a3cdd12df3bb8686
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  97.0 13285.0 173
  136.0 34310.0 446
  137.0 76777.0 999
//