MassBank Record: MSBNK-Keio_Univ-KO003439
ACCESSION: MSBNK-Keio_Univ-KO003439
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ba-9700000000-70542617d846459d1edb
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
45.000 217822.0 637
46.200 99010.0 290
59.000 79208.0 232
60.000 59406.0 174
62.800 24752.5 72
72.900 54455.5 159
73.300 138614.0 405
90.800 34653.5 101
91.700 34653.5 101
119.100 341584.5 999
125.800 69307.0 203
135.800 103960.5 304
153.300 133663.5 391
//
system version 2.2.6-SNAPSHOT