ACCESSION: MSBNK-Keio_Univ-KO001448
RECORD_TITLE: 1-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 M074

CH$NAME: 1-Methyladenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₇N₅
CH$EXACT_MASS: 149.07015
CH$SMILES: CN1C=NC2=C(C1=N)NC=N2
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)
CH$LINK: CAS 5142-22-3
CH$LINK: CHEBI 18083
CH$LINK: KEGG C02216
CH$LINK: NIKKAJI J80.960H
CH$LINK: PUBCHEM CID:135398646
CH$LINK: INCHIKEY SATCOUWSAZBIJO-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-9c3f7c8c1e129bb7613f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.000 183168.5 5
  82.300 772278.0 22
  91.800 128713.0 4
  93.400 59406.0 2
  101.700 9901.0 1
  104.300 14851.5 1
  106.400 930694.0 26
  107.100 11915853.5 332
  115.300 84158.5 2
  116.400 39604.0 1
  118.900 29703.0 1
  121.000 193069.5 5
  131.000 237624.0 7
  131.800 396040.0 11
  132.800 3737627.5 104
  146.100 405941.0 11
  148.200 35826768.5 999
//