ACCESSION: MSBNK-Keio_Univ-KO003367
RECORD_TITLE: 3-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 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 10 V

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

PK$SPLASH: splash10-0udi-0900000000-b32577a48ebafc94ae9a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  44.500 19802.0 1
  50.200 1435645.0 25
  64.300 69307.0 1
  68.100 123762.5 2
  73.000 2722775.0 47
  73.600 39604.0 1
  76.800 59406.0 1
  78.000 1118813.0 19
  82.200 227723.0 4
  86.100 84158.5 1
  87.000 148515.0 3
  90.300 29703.0 1
  97.100 69307.0 1
  99.800 94059.5 2
  100.700 1490100.5 26
  115.000 1336635.0 23
  117.100 44554.5 1
  118.000 262376.5 5
  123.000 29703.0 1
  132.000 3034656.5 52
  133.100 6648521.5 114
  150.200 58148573.0 999
//