ACCESSION: MSBNK-Keio_Univ-KO001449
RECORD_TITLE: 1-Methyladenine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a59-1900000000-ffae45ee3f3a47910b63
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.300 806931.5 87
  65.800 29703.0 3
  78.700 54455.5 6
  82.200 1772279.0 192
  90.300 24752.5 3
  92.000 193069.5 21
  106.200 2519804.5 273
  107.100 9237633.0 999
  117.100 361386.5 39
  119.300 59406.0 6
  130.900 801981.0 87
  131.900 3074260.5 332
  133.200 4143568.5 448
  146.000 207921.0 22
  148.100 2227725.0 241
//