ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C00913
CH$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 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.
  40.900 89109.0 41
  42.200 153465.5 71
  45.000 183168.5 84
  53.900 44554.5 21
  55.200 450495.5 208
  56.900 44554.5 21
  58.100 39604.0 18
  58.900 34653.5 16
  60.700 19802.0 9
  66.100 24752.5 11
  67.200 99010.0 46
  68.300 292079.5 135
  69.000 732674.0 338
  72.800 108911.0 50
  77.100 39604.0 18
  79.000 262376.5 121
  81.100 361386.5 167
  82.300 995050.5 458
  86.100 133663.5 62
  91.000 59406.0 27
  92.100 341584.5 157
  93.200 168317.0 78
  94.000 158416.0 73
  96.300 836634.5 385
  105.800 450495.5 208
  107.300 103960.5 48
  107.900 2168319.0 999
  109.000 361386.5 167
  119.100 69307.0 32
  121.100 49505.0 23
  123.000 673268.0 310
  131.200 14851.5 7
  133.200 376238.0 173
  133.900 49505.0 23
  135.200 227723.0 105
  150.400 549505.5 253
//