ACCESSION: MSBNK-Keio_Univ-KO001414
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M054

CH$NAME: 6-Mercaptopurine
CH$NAME: 6-Mercaptopurin
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$LINK: CHEBI 2208
CH$LINK: KEGG C02380
CH$LINK: NIKKAJI J2.298E
CH$LINK: PUBCHEM SID:5422
CH$LINK: INCHIKEY GLVAUDGFNGKCSF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020810

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052f-9400000000-eb3a9e5b93f0954dda1f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.300 445545.0 122
  59.100 2034655.5 559
  65.000 232673.5 64
  65.800 247525.0 68
  82.000 198020.0 54
  84.300 44554.5 12
  92.000 3638617.5 999
  93.300 44554.5 12
  96.800 49505.0 14
  107.900 108911.0 30
  109.000 14851.5 4
  117.300 460396.5 126
  118.100 237624.0 65
  119.000 222772.5 61
  122.200 14851.5 4
  123.800 896040.5 246
  135.800 316832.0 87
  151.100 1054456.5 290
//