ACCESSION: MSBNK-Keio_Univ-KO003368
RECORD_TITLE: 3-Methyladenine; LC-ESI-QQ; MS2; CE:20 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 M030

CH$NAME: 3-Methyladenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₇N₅
CH$EXACT_MASS: 149.07015
CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
CH$LINK: CAS 5142-23-4
CH$LINK: CHEBI 1590
CH$LINK: KEGG C00913
CH$LINK: NIKKAJI J80.961F
CH$LINK: PUBCHEM SID:4168
CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80199406

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-1900000000-485f684fffa023d0050e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  45.200 103960.5 3
  50.100 44554.5 1
  54.800 24752.5 1
  58.800 79208.0 2
  68.000 59406.0 2
  69.300 188119.0 6
  71.200 59406.0 2
  73.000 4019806.0 127
  74.000 79208.0 2
  81.900 34653.5 1
  83.100 59406.0 2
  85.900 1282179.5 40
  87.100 143564.5 5
  88.700 34653.5 1
  96.200 148515.0 5
  97.200 148515.0 5
  100.900 381188.5 12
  105.300 39604.0 1
  106.300 24752.5 1
  107.900 79208.0 2
  109.000 376238.0 12
  115.300 455446.0 14
  123.000 495050.0 16
  131.900 480198.5 15
  133.200 955446.5 30
  134.100 39604.0 1
  150.200 31678249.5 999
//