ACCESSION: MSBNK-RIKEN-PR100403
RECORD_TITLE: Oxypurinol; 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$NAME: Oxypurinol
CH$NAME: DHPP
CH$NAME: Alloxanthine
CH$NAME: Oxipurinol
CH$NAME: Oxoallopurinol
CH$NAME: Ossipurinolo
CH$COMPOUND_CLASS: Pyrazolopyrimidines
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.03343
CH$SMILES: C1=C2C(=NC(=O)NC2=O)NN1
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 2465-59-0
CH$LINK: CHEMSPIDER 4483
CH$LINK: COMPTOX DTXSID4035209
CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N
CH$LINK: KEGG C07599
CH$LINK: PUBCHEM CID:135398752

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 153.04122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f79-0900000000-3de88a143c5683886f8d
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  80.0132 16.55 57
  110.0356 35.2 121
  135.0298 21.24 73
  136.0150 290.4 999
  153.0412 168.7 580
//