MassBank Record: KO003511

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6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: INCHIKEY UIJIQXGRFSPYQW-UHFFFAOYSA-N
CH$LINK: KEGG C16614
CH$LINK: PUBCHEM SID:6346

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.
  40.4 14851.5 3.0
  42.8 39604.0 7.0
  44.8 188119.0 32.0
  46.3 29703.0 5.0
  54.3 168317.0 29.0
  55.0 113862.0 19.0
  57.2 29703.0 5.0
  65.1 465347.0 79.0
  66.1 237624.0 40.0
  67.0 608912.0 104.0
  68.4 54455.5 9.0
  69.1 113862.0 19.0
  69.9 198020.0 34.0
  70.9 4252480.0 723.0
  72.0 935644.0 159.0
  73.3 14851.5 3.0
  76.9 143564.0 24.0
  79.0 202970.0 35.0
  80.0 242574.0 41.0
  81.0 2009900.0 342.0
  82.3 173268.0 29.0
  83.0 1361390.0 231.0
  84.3 113862.0 19.0
  86.1 74257.5 13.0
  92.1 1108910.0 189.0
  93.2 495050.0 84.0
  94.3 232674.0 40.0
  96.1 74257.5 13.0
  97.9 3915850.0 666.0
  99.1 1009900.0 172.0
  105.9 326733.0 56.0
  107.1 564357.0 96.0
  110.0 34653.5 6.0
  113.3 29703.0 5.0
  119.0 693070.0 118.0
  120.3 267327.0 45.0
  120.7 94059.5 16.0
  125.0 5876240.0 999.0
  126.1 534654.0 91.0
  133.2 54455.5 9.0
  134.2 247525.0 42.0
  151.0 49505.0 8.0
  152.3 1217820.0 207.0
//