ACCESSION: MSBNK-Waters-WA001354
RECORD_TITLE: Allopurinol; LC-ESI-Q; MS; POS; 15 V, 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Allopurinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₄N₄O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=C2C(=NC=NC2=O)NN1
CH$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: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022573

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.700 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V, 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-000i-2900000000-bb32ec1d9f62ae17579e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  76 12 12
  77 8 8
  79 39 39
  82 8 8
  86 94 94
  88 8 8
  89 106 106
  90 27 27
  91 20 20
  97 39 39
  101 8 8
  104 141 141
  105 16 16
  108 16 16
  109 24 24
  110 59 59
  114 39 39
  116 39 39
  123 12 12
  124 8 8
  126 27 27
  133 12 12
  134 12 12
  137 999 999
  138 67 67
  143 8 8
  146 27 27
  147 20 20
//