ACCESSION: MSBNK-Waters-WA002766
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0udr-1900000000-8dd3a29923baa7417310
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  80 8 8
  85 20 20
  89 16 16
  90 16 16
  91 184 184
  92 43 43
  97 94 94
  101 16 16
  102 20 20
  103 8 8
  113 16 16
  114 43 43
  116 8 8
  118 16 16
  119 118 118
  121 8 8
  128 12 12
  130 20 20
  131 12 12
  132 8 8
  135 8 8
  137 611 611
  138 47 47
  143 12 12
  145 8 8
  146 24 24
  151 999 999
  152 63 63
  153 74 74
  154 24 24
  155 43 43
  159 12 12
  160 24 24
  161 31 31
  167 67 67
  170 12 12
//