ACCESSION: MSBNK-Fiocruz-FIO00456
RECORD_TITLE: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 137.046100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-49ac5b3ee903425444f4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  81.045100 911.000000 13
  94.040200 6538.000000 96
  109.040000 2550.000000 37
  110.035100 27177.000000 398
  111.037900 1155.000000 17
  119.035500 1066.000000 16
  120.019500 5303.000000 78
  137.046100 68298.000000 999
  138.048600 3915.000000 57
//