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MassBank Record: MSBNK-Waters-WA001352

Allopurinol; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: MSBNK-Waters-WA001352
RECORD_TITLE: Allopurinol; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-03dl-5900000000-141ab7d9ac96006849e1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  76 8 8
  80 82 82
  81 341 341
  82 27 27
  83 118 118
  85 114 114
  92 71 71
  94 619 619
  98 215 215
  99 20 20
  100 59 59
  104 90 90
  105 24 24
  107 133 133
  108 12 12
  109 121 121
  110 999 999
  111 59 59
  115 8 8
  120 274 274
  122 176 176
  124 51 51
  128 47 47
  131 12 12
  133 27 27
  134 8 8
  137 415 415
  138 59 59
  140 24 24
  141 16 16
  143 35 35
  150 16 16
  153 20 20
  155 27 27
  156 8 8
//

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