ACCESSION: MSBNK-Keio_Univ-KO003511
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-00c1-9400000000-c1c4b6780a9b953e46f3
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  40.400 14851.5 3
  42.800 39604.0 7
  44.800 188119.0 32
  46.300 29703.0 5
  54.300 168317.0 29
  55.000 113861.5 19
  57.200 29703.0 5
  65.100 465347.0 79
  66.100 237624.0 40
  67.000 608911.5 104
  68.400 54455.5 9
  69.100 113861.5 19
  69.900 198020.0 34
  70.900 4252479.5 723
  72.000 935644.5 159
  73.300 14851.5 3
  76.900 143564.5 24
  79.000 202970.5 35
  80.000 242574.5 41
  81.000 2009903.0 342
  82.300 173267.5 29
  83.000 1361387.5 231
  84.300 113861.5 19
  86.100 74257.5 13
  92.100 1108912.0 189
  93.200 495050.0 84
  94.300 232673.5 40
  96.100 74257.5 13
  97.900 3915845.5 666
  99.100 1009902.0 172
  105.900 326733.0 56
  107.100 564357.0 96
  110.000 34653.5 6
  113.300 29703.0 5
  119.000 693070.0 118
  120.300 267327.0 45
  120.700 94059.5 16
  125.000 5876243.5 999
  126.100 534654.0 91
  133.200 54455.5 9
  134.200 247525.0 42
  151.000 49505.0 8
  152.300 1217823.0 207
//