ACCESSION: MSBNK-Keio_Univ-KO003439
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-01ba-9700000000-70542617d846459d1edb
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  45.000 217822.0 637
  46.200 99010.0 290
  59.000 79208.0 232
  60.000 59406.0 174
  62.800 24752.5 72
  72.900 54455.5 159
  73.300 138614.0 405
  90.800 34653.5 101
  91.700 34653.5 101
  119.100 341584.5 999
  125.800 69307.0 203
  135.800 103960.5 304
  153.300 133663.5 391
//