MassBank Record: MSBNK-Keio_Univ-KO001414
ACCESSION: MSBNK-Keio_Univ-KO001414
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052f-9400000000-eb3a9e5b93f0954dda1f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
58.300 445545.0 122
59.100 2034655.5 559
65.000 232673.5 64
65.800 247525.0 68
82.000 198020.0 54
84.300 44554.5 12
92.000 3638617.5 999
93.300 44554.5 12
96.800 49505.0 14
107.900 108911.0 30
109.000 14851.5 4
117.300 460396.5 126
118.100 237624.0 65
119.000 222772.5 61
122.200 14851.5 4
123.800 896040.5 246
135.800 316832.0 87
151.100 1054456.5 290
//
system version 2.2.6-SNAPSHOT