MassBank Record: MSBNK-Keio_Univ-KO001415
ACCESSION: MSBNK-Keio_Univ-KO001415
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-066u-9300000000-e920208db376745577ae
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
58.100 326733.0 290
59.100 831684.0 739
65.000 564357.0 502
66.000 425743.0 378
68.100 34653.5 31
74.800 19802.0 18
82.300 277228.0 246
90.000 163366.5 145
91.100 44554.5 40
92.000 1123763.5 999
93.500 14851.5 13
108.300 29703.0 26
116.900 995050.5 885
118.300 69307.0 62
119.300 84158.5 75
124.100 128713.0 114
//