ACCESSION: MSBNK-RIKEN-PR100624
RECORD_TITLE: Xanthine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: Xanthine
CH$NAME: XAN
CH$NAME: 2,6-Dihydroxypurine
CH$NAME: 2,6-Dioxo-1,2,3,6-tetrahydropurine
CH$NAME: 2,6-Dioxopurine
CH$NAME: Xanthic oxide
CH$COMPOUND_CLASS: Purines
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.03343
CH$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$LINK: CHEMSPIDER 1151
CH$LINK: KAPPAVIEW KPC01093
CH$LINK: KEGG C00385
CH$LINK: KNAPSACK C00019660
CH$LINK: PUBCHEM CID:1188
CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4035120

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 151.02562
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//