MassBank Record: WA002763



 6-Mercaptopurine; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002763
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; POS; 60 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$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0gb9-3900000000-cb1c76cc7e104920a723 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 76 8 8 77 20 20 80 67 67 81 16 16 82 35 35 83 24 24 84 27 27 85 43 43 86 129 129 88 39 39 89 8 8 91 39 39 92 306 306 94 157 157 95 39 39 96 43 43 97 12 12 98 20 20 99 47 47 100 63 63 101 16 16 103 12 12 104 8 8 105 12 12 106 35 35 107 12 12 108 31 31 109 27 27 112 16 16 114 12 12 116 20 20 117 8 8 119 999 999 120 82 82 122 27 27 126 239 239 128 12 12 132 24 24 134 16 16 136 16 16 137 63 63 139 16 16 143 8 8 144 8 8 145 20 20 147 47 47 148 16 16 150 12 12 151 8 8 153 568 568 154 27 27 155 24 24 158 16 16 159 8 8 160 16 16 165 8 8 168 8 8 169 12 12 170 8 8 //