ACCESSION: MSBNK-RIKEN-PR100625
RECORD_TITLE: Xanthosine-5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Xanthosine-5'-monophosphate
CH$NAME: XMP
CH$NAME: Xanthylic acid
CH$NAME: (9-D-Ribosylxanthine)-5'-phosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₁₀H₁₃N₄O₉P
CH$EXACT_MASS: 364.04201
CH$SMILES: O=C(N3)Nc(c2C(=O)3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$IUPAC: InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS 523-98-8
CH$LINK: CHEMSPIDER 66054
CH$LINK: KEGG C00655
CH$LINK: KNAPSACK C00007396
CH$LINK: PUBCHEM CID:73323
CH$LINK: INCHIKEY DCTLYFZHFGENCW-UUOKFMHZSA-N
CH$LINK: COMPTOX DTXSID40948098

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 363.03421
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ik9-7964000000-bce7ee60221f82790f35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9602 731.2 691
  96.9700 470.2 444
  108.0205 274 259
  120.9695 54.23 51
  151.0260 1057 999
  211.0015 975.2 922
  363.0342 703.4 665
//