ACCESSION: MSBNK-Fiocruz-FIO00459
RECORD_TITLE: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB202_Allopurinol_pos_50eV_rep000003.txt

CH$NAME: Allopurinol
CH$COMPOUND_CLASS: Unknown; Drug
CH$FORMULA: C₅H₄N₄O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=NNC2=C1C(=O)NC=N2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 315-30-0
CH$LINK: KEGG D00224
CH$LINK: NIKKAJI J2.034F
CH$LINK: PUBCHEM CID:135401907
CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022573

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 110.035100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-2900000000-b5dd85c55b738b2211bd
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.013600 192.000000 96
  82.040600 182.000000 91
  92.024600 100.000000 50
  93.009000 122.000000 61
  94.039800 226.000000 113
  110.035100 2004.000000 999
  111.038400 190.000000 95
  119.035300 110.000000 55
  120.019900 664.000000 331
  121.010800 112.000000 56
  137.047100 148.000000 74
//