ACCESSION: MSBNK-Keio_Univ-KO001469
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0udi-0900000000-23a844181e7c7f5128cc
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  34.800 103960.5 1
  37.200 19802.0 1
  40.900 29703.0 1
  58.300 69307.0 1
  59.200 202970.5 1
  64.200 79208.0 1
  65.200 188119.0 1
  65.700 49505.0 1
  66.200 59406.0 1
  67.400 69307.0 1
  67.800 39604.0 1
  73.100 19802.0 1
  75.000 39604.0 1
  78.800 24752.5 1
  82.200 465347.0 2
  85.200 569307.5 3
  89.900 202970.5 1
  91.000 1623764.0 9
  91.800 1341585.5 7
  92.900 14851.5 1
  95.900 237624.0 1
  97.800 39604.0 1
  105.000 34653.5 1
  106.300 188119.0 1
  109.000 663367.0 3
  116.600 861387.0 5
  117.000 11950507.0 63
  118.000 2896042.5 15
  118.900 20232693.5 106
  121.700 34653.5 1
  123.200 5514857.0 29
  132.000 1336635.0 7
  132.400 163366.5 1
  134.300 29703.0 1
  148.900 668317.5 4
  150.100 190732864.0 999
  163.500 34653.5 1
  165.100 16861403.0 88
//