ACCESSION: MSBNK-RIKEN_ReSpect-PT103740
RECORD_TITLE: Xanthosine-5'-monophosphate disodium salt , Xanthylic acid, (9-D-Ribosylxanthine)-5'-phosphate, [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate, XMP; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Xanthosine-5'-monophosphate disodium salt
CH$NAME: Xanthylic acid
CH$NAME: (9-D-Ribosylxanthine)-5'-phosphate
CH$NAME: [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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: INCHIKEY DCTLYFZHFGENCW-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 365.04981

PK$SPLASH: splash10-0002-9400000000-05c1ae772c001a15a8c6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0351 7.177 20
  97.0289 366.2 999
  99.5098 3.697 10
  110.0353 21.44 58
  136.0141 31.09 85
  153.0414 124.9 341
  213.0172 15.1 41
  365.0498 8.849 24
//