MassBank Record: WA002764



 6-Mercaptopurine; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002764
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: , Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: 6-Mercaptopurine CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H4N4S CH$EXACT_MASS: 152.01567 CH$SMILES: C1=NC2=C(N1)C(=S)N=CN2 CH$IUPAC: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 50-44-2 CH$LINK: INCHIKEY GLVAUDGFNGKCSF-UHFFFAOYSA-N
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 2.670 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$SPLASH: splash10-0udi-1900000000-6c04942667b4e9dd6db1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 76 8 8 78 8 8 81 20 20 83 16 16 84 27 27 85 8 8 86 31 31 87 16 16 88 8 8 89 43 43 90 27 27 92 12 12 94 35 35 96 20 20 102 12 12 103 24 24 105 43 43 106 12 12 107 12 12 108 27 27 110 8 8 114 47 47 118 8 8 119 231 231 120 12 12 122 8 8 123 8 8 124 12 12 126 43 43 127 12 12 132 16 16 136 8 8 137 35 35 140 16 16 144 8 8 147 8 8 148 12 12 149 16 16 153 999 999 154 31 31 155 47 47 159 12 12 165 8 8 167 12 12 //