MassBank Record: KO001468



 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001468
RECORD_TITLE: 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M104

CH$NAME: 6-Methylmercaptopurine CH$NAME: Thiopurine S-methylether CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H6N4S CH$EXACT_MASS: 166.03132 CH$SMILES: CSC1=NC=NC2=C1NC=N2 CH$IUPAC: InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) CH$LINK: CHEBI 28279 CH$LINK: KEGG C16614 CH$LINK: PUBCHEM SID:6346
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 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0gb9-0900000000-65a590b5f829d29e02a1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 35.000 207921.0 1 59.000 376238.0 2 78.700 14851.5 1 85.100 3183171.5 15 101.400 34653.5 1 105.200 19802.0 1 106.100 84158.5 1 116.900 455446.0 2 118.500 752476.0 4 118.900 7361393.5 35 120.800 143564.5 1 121.900 34653.5 1 123.200 158416.0 1 132.000 1217823.0 6 136.900 14851.5 1 149.100 910892.0 4 150.200 115495165.0 545 163.300 59406.0 1 164.200 133663.5 1 165.100 211762588.0 999 //