ACCESSION: MSBNK-Keio_Univ-KO001470
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0uxr-2900000000-9ab9a60f9c693ac53d83
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  25.700 9901.0 1
  40.300 49505.0 1
  49.900 19802.0 1
  58.300 1024753.5 16
  59.100 113861.5 2
  63.900 1450496.5 23
  65.000 1148516.0 18
  66.200 678218.5 11
  66.900 311881.5 5
  68.000 198020.0 3
  70.100 39604.0 1
  71.300 99010.0 2
  75.000 173267.5 3
  76.600 24752.5 1
  78.800 306931.0 5
  82.000 5346540.0 84
  84.800 49505.0 1
  90.000 5054460.5 80
  91.300 9094068.5 143
  92.200 3039607.0 48
  96.000 2336636.0 37
  97.000 118812.0 2
  97.900 391089.5 6
  105.500 34653.5 1
  106.200 301980.5 5
  106.500 54455.5 1
  109.100 2881191.0 45
  115.700 54455.5 1
  116.600 2341586.5 37
  117.000 37381225.5 589
  118.200 1519803.5 24
  119.200 8074265.5 127
  121.900 44554.5 1
  122.900 12178230.0 192
  132.100 495050.0 8
  148.400 113861.5 2
  149.100 831684.0 13
  150.200 63410954.5 999
  164.400 34653.5 1
  165.300 346535.0 5
//