ACCESSION: MSBNK-RIKEN_ReSpect-PT203730
RECORD_TITLE: 2,6-Dioxo-1,2,3,6-tetrahydropurine, 2,6-Dihydroxypurine, XAN, 3,7-dihydropurine-2,6-dione, Xanthic oxide, 2,6-Dioxopurine, Xanthine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: 2,6-Dioxo-1,2,3,6-tetrahydropurine
CH$NAME: 2,6-Dihydroxypurine
CH$NAME: XAN
CH$NAME: 3,7-dihydropurine-2,6-dione
CH$NAME: Xanthic oxide
CH$NAME: 2,6-Dioxopurine
CH$NAME: Xanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Xanthine
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.113
CH$SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 69-89-6
CH$LINK: INCHIKEY LRFVTYWOQMYALW-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 NEGATIVE
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 151.02562

PK$SPLASH: splash10-0zfr-0900000000-efb049914c9bce596267
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
108.0203 83.86 582
151.0256 143.9 999
//