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
//