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MassBank Record: WA001353

Allopurinol; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001353
RECORD_TITLE: Allopurinol; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-000i-3900000000-cad4af7c54f87d93b691
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  76 47 47
  77 31 31
  79 31 31
  80 157 157
  81 59 59
  82 31 31
  83 67 67
  84 55 55
  86 35 35
  87 31 31
  88 31 31
  89 12 12
  91 8 8
  92 12 12
  94 227 227
  101 24 24
  103 59 59
  104 27 27
  107 35 35
  109 74 74
  110 208 208
  113 55 55
  115 24 24
  117 12 12
  119 67 67
  120 94 94
  123 98 98
  124 24 24
  125 8 8
  126 20 20
  128 27 27
  135 39 39
  137 999 999
  138 110 110
  141 8 8
  142 35 35
  143 12 12
  146 8 8
  147 16 16
  148 27 27
  150 27 27
  151 8 8
  152 8 8
//

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