ACCESSION: MSBNK-Keio_Univ-KO001471
RECORD_TITLE: 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014l-9700000000-7210cd5fb498151ab7df
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  35.200 54455.5 2
  40.200 103960.5 4
  41.100 133663.5 6
  50.200 64356.5 3
  58.000 2336636.0 99
  63.900 3762380.0 160
  65.000 2816834.5 120
  66.100 1896041.5 81
  66.900 198020.0 8
  68.000 153465.5 7
  70.300 326733.0 14
  70.700 500000.5 21
  75.000 158416.0 7
  79.000 737624.5 31
  82.100 9217831.0 393
  90.000 13252488.5 564
  91.000 5698025.5 243
  92.100 1707922.5 73
  96.000 2183170.5 93
  96.900 108911.0 5
  98.100 311881.5 13
  106.400 574258.0 24
  108.900 1460397.5 62
  117.100 23460419.5 999
  118.100 603961.0 26
  119.000 1549506.5 66
  122.300 188119.0 8
  123.000 4549509.5 194
  131.900 64356.5 3
  148.000 24752.5 1
  149.100 524753.0 22
  150.100 7554463.0 322
//