ACCESSION: MSBNK-Keio_Univ-KO001413
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-0udi-4900000000-ae3cab845511e09fd7d8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.200 212871.5 21
  59.100 3559409.5 357
  65.000 34653.5 3
  87.300 59406.0 6
  89.000 69307.0 7
  92.100 1886140.5 189
  93.400 79208.0 8
  106.900 69307.0 7
  118.500 113861.5 11
  124.000 579208.5 58
  135.900 1727724.5 173
  151.100 9950505.0 999
//