MassBank Record: WA002762



 6-Mercaptopurine; LC-ESI-Q; MS; POS; 75 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002762
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; POS; 75 V, 90 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$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014l-5900000000-ec4473c401abf19b80fd PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 77 118 118 78 20 20 79 24 24 82 31 31 83 31 31 84 16 16 86 24 24 87 12 12 88 8 8 90 8 8 92 670 670 93 43 43 94 121 121 95 55 55 96 43 43 97 24 24 98 27 27 99 94 94 100 16 16 102 31 31 105 16 16 106 31 31 109 20 20 110 16 16 113 35 35 115 20 20 116 8 8 117 24 24 119 999 999 120 74 74 125 8 8 126 200 200 128 31 31 130 31 31 132 35 35 133 16 16 134 8 8 136 27 27 137 31 31 140 12 12 143 12 12 146 16 16 147 16 16 148 12 12 149 27 27 150 8 8 151 8 8 153 192 192 155 20 20 156 8 8 159 12 12 166 27 27 169 12 12 170 8 8 171 12 12 173 12 12 //