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MassBank Record: MSBNK-Waters-WA001351

Allopurinol; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: MSBNK-Waters-WA001351
RECORD_TITLE: Allopurinol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-03ea-5900000000-f7479b504ffe5681d1fc
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  80 462 462
  82 227 227
  83 20 20
  84 24 24
  85 129 129
  87 51 51
  88 59 59
  89 55 55
  94 294 294
  96 313 313
  97 223 223
  99 86 86
  100 278 278
  101 27 27
  102 35 35
  104 118 118
  106 24 24
  107 208 208
  109 157 157
  110 999 999
  111 47 47
  114 67 67
  115 172 172
  118 161 161
  119 219 219
  120 286 286
  122 12 12
  125 20 20
  126 102 102
  127 16 16
  133 20 20
  136 16 16
  137 16 16
  138 74 74
  139 20 20
  140 31 31
  141 59 59
  143 67 67
  144 78 78
  148 8 8
  149 16 16
  151 12 12
  152 8 8
  155 24 24
  156 8 8
//

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