MassBank Record: MSBNK-Keio_Univ-KO003508
ACCESSION: MSBNK-Keio_Univ-KO003508
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
CH$LINK: INCHIKEY
UIJIQXGRFSPYQW-UHFFFAOYSA-N
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-8106e45ddcd95e8985f9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
44.700 14851.5 1
59.400 14851.5 1
62.900 212871.5 2
73.000 886139.5 8
73.900 945545.5 8
80.900 74257.5 1
86.900 24752.5 1
87.900 34653.5 1
89.700 19802.0 1
94.300 138614.0 1
99.100 198020.0 2
104.700 54455.5 1
106.100 693070.0 6
108.200 59406.0 1
109.300 29703.0 1
113.100 89109.0 1
116.700 24752.5 1
119.000 965347.5 8
120.300 29703.0 1
121.200 381188.5 3
124.200 54455.5 1
125.000 222772.5 2
126.100 4673272.0 40
133.000 762377.0 7
133.900 3653469.0 31
135.100 113861.5 1
136.900 79208.0 1
138.200 59406.0 1
140.300 138614.0 1
150.300 198020.0 2
152.200 2970300.0 26
167.200 116247641.0 999
//
system version 2.2.6-SNAPSHOT