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) \n

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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Allopurinol CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H4N4O CH$EXACT_MASS: 136.03851 CH$SMILES: Oc(n2)c(c1)c(nc2)nn1 CH$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$LINK: CAS 315-30-0
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 2.700 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //