ACCESSION: MSBNK-Keio_Univ-KO003371
RECORD_TITLE: 3-Methyladenine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0udi-1900000000-b4a28f0f1bd551992615
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  40.900 79208.0 5
  42.200 202970.5 12
  44.600 49505.0 3
  50.000 257426.0 15
  54.000 69307.0 4
  55.200 267327.0 16
  57.300 39604.0 2
  65.200 84158.5 5
  65.900 64356.5 4
  67.000 59406.0 3
  68.100 103960.5 6
  69.100 173267.5 10
  73.200 732674.0 43
  77.200 39604.0 2
  78.100 326733.0 19
  79.300 89109.0 5
  81.200 257426.0 15
  82.000 153465.5 9
  86.800 59406.0 3
  92.200 69307.0 4
  93.000 64356.5 4
  94.000 34653.5 2
  95.900 118812.0 7
  100.800 301980.5 18
  108.300 574258.0 34
  109.400 44554.5 3
  115.200 410891.5 24
  117.800 54455.5 3
  123.300 49505.0 3
  131.900 792080.0 46
  133.000 1940596.0 114
  150.100 17059423.0 999
//