ACCESSION: MSBNK-Keio_Univ-KO003509
RECORD_TITLE: 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0gdi-0900000000-742e718186f59bcde786
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.300 34653.5 1
  44.700 69307.0 3
  57.200 14851.5 1
  58.700 14851.5 1
  62.900 89109.0 4
  66.900 113861.5 5
  68.800 44554.5 2
  71.500 54455.5 2
  71.900 386139.0 17
  72.900 247525.0 11
  74.100 242574.5 10
  79.100 69307.0 3
  81.400 64356.5 3
  84.000 64356.5 3
  84.900 29703.0 1
  86.300 64356.5 3
  88.000 19802.0 1
  91.900 599010.5 26
  94.100 643565.0 28
  96.100 217822.0 9
  98.100 425743.0 18
  98.900 2608913.5 112
  106.200 3579211.5 153
  107.000 539604.5 23
  108.300 108911.0 5
  109.100 54455.5 2
  113.100 415842.0 18
  119.200 8495058.0 364
  120.100 549505.5 24
  121.100 1257427.0 54
  123.100 202970.5 9
  124.300 198020.0 8
  125.000 4648519.5 199
  126.100 19668336.5 843
  133.000 1153466.5 49
  134.100 9732683.0 417
  135.200 59406.0 3
  136.900 252475.5 11
  138.000 74257.5 3
  140.100 539604.5 23
  149.900 158416.0 7
  151.300 163366.5 7
  152.100 21331704.5 915
  166.200 59406.0 3
  167.200 23302003.5 999
//