MassBank Record: MSBNK-Keio_Univ-KO001416
ACCESSION: MSBNK-Keio_Univ-KO001416
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:50 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014r-9100000000-9452425dda09b342a804
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
40.900 29703.0 42
57.900 257426.0 363
58.900 202970.5 286
64.300 94059.5 133
65.100 351485.5 496
66.400 351485.5 496
81.900 292079.5 412
89.900 707921.5 999
92.000 232673.5 328
117.300 435644.0 615
119.200 103960.5 147
//