MassBank Record: KO001414



 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //