ACCESSION: MSBNK-Waters-WA002762
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 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
CH$LINK: COMPTOX DTXSID0020810

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
//