ACCESSION: MSBNK-RIKEN_ReSpect-PS037401
RECORD_TITLE: Xanthosine-5'-monophosphate disodium salt , Xanthylic acid, (9-D-Ribosylxanthine)-5'-phosphate, XMP; 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, X1000.
COMMENT: PRIMe compound in-house ID 374
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$NAME: Xanthosine-5'-monophosphate disodium salt
CH$NAME: Xanthylic acid
CH$NAME: (9-D-Ribosylxanthine)-5'-phosphate
CH$NAME: XMP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Xanthosine phosphate
CH$FORMULA: C₁₀H₁₃N₄O₉P
CH$EXACT_MASS: 364.209
CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
CH$IUPAC: InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)
CH$LINK: CAS 523-98-8
CH$LINK: KEGG C00655
CH$LINK: PUBCHEM CID:73323
CH$LINK: INCHIKEY DCTLYFZHFGENCW-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 365.28

PK$SPLASH: splash10-02t9-1019000000-446eb96862b6d0d5d340
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  97.0 24308.0 266
  213.0 22134.0 243
  364.0 38732.0 425
  365.0 91148.0 999
  366.0 11854.0 130
//