ACCESSION: MSBNK-Keio_Univ-KO001451
RECORD_TITLE: 1-Methyladenine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-067i-9600000000-ca1bcf0641a3e6ccf52e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  40.400 19802.0 36
  63.900 301980.5 554
  65.600 272277.5 500
  66.100 534654.0 981
  68.000 34653.5 64
  78.900 148515.0 272
  82.300 183168.5 336
  90.100 519802.5 954
  91.400 24752.5 45
  92.100 69307.0 127
  105.100 34653.5 64
  106.500 544555.0 999
  107.200 163366.5 300
  117.000 252475.5 463
  132.300 465347.0 854
//