ACCESSION: MSBNK-Keio_Univ-KO003438
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:20 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9300000000-ae82c485895af50f18e0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.900 133663.5 169
  58.900 153465.5 194
  62.800 158416.0 200
  73.200 579208.5 731
  73.900 792080.0 999
  76.900 108911.0 137
  89.400 153465.5 194
  90.100 386139.0 487
  91.900 19802.0 25
  95.100 19802.0 25
  98.900 29703.0 37
  104.700 24752.5 31
  117.800 103960.5 131
  118.900 59406.0 75
  135.800 242574.5 306
  153.300 653466.0 824
//