MassBank Record: KO001416



 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001416
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:50 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014r-9100000000-9452425dda09b342a804 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 40.900 29703.0 42 57.900 257426.0 363 58.900 202970.5 286 64.300 94059.5 133 65.100 351485.5 496 66.400 351485.5 496 81.900 292079.5 412 89.900 707921.5 999 92.000 232673.5 328 117.300 435644.0 615 119.200 103960.5 147 //