ACCESSION: MSBNK-Keio_Univ-KO001468
RECORD_TITLE: 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M104

CH$NAME: 6-Methylmercaptopurine
CH$NAME: Thiopurine S-methylether
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆N₄S
CH$EXACT_MASS: 166.03132
CH$SMILES: CSC1=NC=NC2=C1NC=N2
CH$IUPAC: InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
CH$LINK: CHEBI 28279
CH$LINK: KEGG C16614
CH$LINK: PUBCHEM SID:6346
CH$LINK: INCHIKEY UIJIQXGRFSPYQW-UHFFFAOYSA-N

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0900000000-65a590b5f829d29e02a1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  35.000 207921.0 1
  59.000 376238.0 2
  78.700 14851.5 1
  85.100 3183171.5 15
  101.400 34653.5 1
  105.200 19802.0 1
  106.100 84158.5 1
  116.900 455446.0 2
  118.500 752476.0 4
  118.900 7361393.5 35
  120.800 143564.5 1
  121.900 34653.5 1
  123.200 158416.0 1
  132.000 1217823.0 6
  136.900 14851.5 1
  149.100 910892.0 4
  150.200 115495165.0 545
  163.300 59406.0 1
  164.200 133663.5 1
  165.100 211762588.0 999
//