MassBank Record: WA001351



 Allopurinol; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //