MassBank Record: MSBNK-Keio_Univ-KO003438
ACCESSION: MSBNK-Keio_Univ-KO003438
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9300000000-ae82c485895af50f18e0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
44.900 133663.5 169
58.900 153465.5 194
62.800 158416.0 200
73.200 579208.5 731
73.900 792080.0 999
76.900 108911.0 137
89.400 153465.5 194
90.100 386139.0 487
91.900 19802.0 25
95.100 19802.0 25
98.900 29703.0 37
104.700 24752.5 31
117.800 103960.5 131
118.900 59406.0 75
135.800 242574.5 306
153.300 653466.0 824
//
system version 2.2.6-SNAPSHOT