ACCESSION: MSBNK-Waters-WA002763
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; POS; 60 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 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
//