ACCESSION: MSBNK-Fiocruz-FIO00457
RECORD_TITLE: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 110.035200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-997efb6898b3e289f9e7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.045300 588.000000 15
  82.040600 424.000000 11
  94.040200 5266.000000 134
  109.040200 1031.000000 26
  110.035200 39123.000000 999
  111.038000 1781.000000 45
  119.035500 1225.000000 31
  120.019600 6827.000000 174
  121.022200 403.000000 10
  128.045900 959.000000 24
  137.046100 10096.000000 258
  138.048800 659.000000 17
//