ACCESSION: MSBNK-Keio_Univ-KO003507
RECORD_TITLE: 6-Methylmercaptopurine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-755f8567ffcd6f978b92
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  62.800 242574.5 1
  73.000 252475.5 1
  74.000 282178.5 1
  75.400 14851.5 1
  76.900 74257.5 1
  77.400 9901.0 1
  80.700 39604.0 1
  98.800 94059.5 1
  104.800 386139.0 2
  107.300 519802.5 3
  118.100 94059.5 1
  119.400 64356.5 1
  120.400 44554.5 1
  124.600 29703.0 1
  126.200 257426.0 1
  131.000 84158.5 1
  132.000 306931.0 1
  134.200 306931.0 1
  135.000 569307.5 3
  149.400 386139.0 2
  150.200 2826735.5 14
  152.300 297030.0 1
  167.200 206559612.5 999
//