ACCESSION: MSBNK-Keio_Univ-KO003510
RECORD_TITLE: 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004i-3900000000-6f472587256688909f9c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.200 108911.0 6
  45.000 138614.0 8
  49.100 24752.5 1
  55.000 118812.0 7
  57.200 19802.0 1
  59.300 29703.0 2
  65.200 143564.5 9
  66.600 118812.0 7
  66.900 688119.5 41
  68.300 24752.5 1
  69.200 59406.0 4
  70.200 108911.0 6
  70.900 1178219.0 70
  72.100 1287130.0 77
  73.900 84158.5 5
  77.100 89109.0 5
  79.100 351485.5 21
  80.200 351485.5 21
  81.100 549505.5 33
  82.300 153465.5 9
  83.300 514852.0 31
  83.900 133663.5 8
  85.900 272277.5 16
  91.200 24752.5 1
  91.900 1920794.0 115
  93.200 504951.0 30
  94.200 752476.0 45
  96.000 277228.0 17
  98.000 3990103.0 238
  99.100 4227727.0 252
  103.800 24752.5 1
  106.200 1341585.5 80
  107.000 1524754.0 91
  108.000 89109.0 5
  108.800 94059.5 6
  110.000 39604.0 2
  113.200 212871.5 13
  119.000 5168322.0 308
  120.300 1024753.5 61
  121.200 524753.0 31
  122.800 69307.0 4
  123.300 49505.0 3
  125.000 16742591.0 999
  126.200 5876243.5 351
  133.200 420792.5 25
  134.000 2891092.0 173
  137.000 89109.0 5
  140.000 153465.5 9
  149.800 39604.0 2
  152.100 10985159.5 655
  166.700 99010.0 6
  167.100 1272278.5 76
//