ACCESSION: MSBNK-Waters-WA002769
RECORD_TITLE: 2-Mercaptopurine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: 2-Mercaptopurine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₄N₄S
CH$EXACT_MASS: 152.01567
CH$SMILES: S=C(N1)NC(=N2)C(N=C2)=C1
CH$IUPAC: InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 28128-19-0
CH$LINK: INCHIKEY HDBQZGJWHMCXIL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60878767

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 2.830 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 45 V

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

PK$SPLASH: splash10-0udi-0900000000-9b33514940fc8aee4e2c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  101 8 8
  102 16 16
  106 8 8
  108 16 16
  109 24 24
  112 12 12
  114 8 8
  116 8 8
  117 16 16
  119 125 125
  121 24 24
  122 16 16
  123 8 8
  126 259 259
  127 12 12
  128 16 16
  130 35 35
  131 8 8
  132 35 35
  134 8 8
  135 20 20
  136 16 16
  137 74 74
  138 8 8
  139 12 12
  142 8 8
  143 8 8
  144 8 8
  153 999 999
  154 86 86
  155 43 43
  160 8 8
//