ACCESSION: MSBNK-Keio_Univ-KO003508
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-8106e45ddcd95e8985f9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.700 14851.5 1
  59.400 14851.5 1
  62.900 212871.5 2
  73.000 886139.5 8
  73.900 945545.5 8
  80.900 74257.5 1
  86.900 24752.5 1
  87.900 34653.5 1
  89.700 19802.0 1
  94.300 138614.0 1
  99.100 198020.0 2
  104.700 54455.5 1
  106.100 693070.0 6
  108.200 59406.0 1
  109.300 29703.0 1
  113.100 89109.0 1
  116.700 24752.5 1
  119.000 965347.5 8
  120.300 29703.0 1
  121.200 381188.5 3
  124.200 54455.5 1
  125.000 222772.5 2
  126.100 4673272.0 40
  133.000 762377.0 7
  133.900 3653469.0 31
  135.100 113861.5 1
  136.900 79208.0 1
  138.200 59406.0 1
  140.300 138614.0 1
  150.300 198020.0 2
  152.200 2970300.0 26
  167.200 116247641.0 999
//