ACCESSION: MSBNK-Keio_Univ-KO003462
RECORD_TITLE: 1-Methyladenine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M074

CH$NAME: 1-Methyladenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₇N₅
CH$EXACT_MASS: 149.07015
CH$SMILES: CN1C=NC2=C(C1=N)NC=N2
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)
CH$LINK: CAS 5142-22-3
CH$LINK: CHEBI 18083
CH$LINK: KEGG C02216
CH$LINK: NIKKAJI J80.960H
CH$LINK: PUBCHEM CID:135398646
CH$LINK: INCHIKEY SATCOUWSAZBIJO-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$FOCUSED_ION: PRECURSOR_M/Z 150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-7cfd49b4d5203a3a1926
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.100 1336635.0 4
  59.000 64356.5 1
  63.900 202970.5 1
  68.000 89109.0 1
  72.800 1599011.5 5
  76.200 74257.5 1
  77.300 29703.0 1
  78.000 326733.0 1
  82.200 202970.5 1
  87.200 123762.5 1
  89.700 54455.5 1
  90.600 14851.5 1
  93.200 19802.0 1
  96.800 54455.5 1
  97.000 79208.0 1
  100.200 49505.0 1
  101.000 1470298.5 5
  104.100 39604.0 1
  105.200 14851.5 1
  109.400 108911.0 1
  115.300 950496.0 3
  117.900 247525.0 1
  123.200 39604.0 1
  131.900 1430694.5 5
  132.900 4920797.0 16
  149.300 74257.5 1
  150.100 309426052.0 999
//