MassBank Record: KO003370

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3-Methyladenine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003370
RECORD_TITLE: 3-Methyladenine; LC-ESI-QQ; MS2; CE:40 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$LINK: COMPTOX DTXSID80199406
CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N
CH$LINK: KEGG C00913
CH$LINK: NIKKAJI J80.961F
CH$LINK: PUBCHEM SID:4168

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 40 V

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

PK$SPLASH: splash10-0a59-9800000000-fe6c9700b9c081b8697a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  40.9 89109.0 41.0
  42.2 153466.0 71.0
  45.0 183168.0 84.0
  53.9 44554.5 21.0
  55.2 450496.0 208.0
  56.9 44554.5 21.0
  58.1 39604.0 18.0
  58.9 34653.5 16.0
  60.7 19802.0 9.0
  66.1 24752.5 11.0
  67.2 99010.0 46.0
  68.3 292080.0 135.0
  69.0 732674.0 338.0
  72.8 108911.0 50.0
  77.1 39604.0 18.0
  79.0 262376.0 121.0
  81.1 361386.0 167.0
  82.3 995050.0 458.0
  86.1 133664.0 62.0
  91.0 59406.0 27.0
  92.1 341584.0 157.0
  93.2 168317.0 78.0
  94.0 158416.0 73.0
  96.3 836634.0 385.0
  105.8 450496.0 208.0
  107.3 103960.0 48.0
  107.9 2168320.0 999.0
  109.0 361386.0 167.0
  119.1 69307.0 32.0
  121.1 49505.0 23.0
  123.0 673268.0 310.0
  131.2 14851.5 7.0
  133.2 376238.0 173.0
  133.9 49505.0 23.0
  135.2 227723.0 105.0
  150.4 549506.0 253.0
//