ACCESSION: MSBNK-NAIST-KNA00445
RECORD_TITLE: Adenine; LC-ESI-ITFT; MS2; m/z:137.06; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Adenine
CH$NAME: 6-Aminopurine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₅N₅
CH$EXACT_MASS: 135.05450
CH$SMILES: C1=NC2=C(N1)C(=NC=N2)N
CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CH$LINK: CAS 73-24-5
CH$LINK: CHEBI 16708
CH$LINK: KEGG C00147
CH$LINK: KNAPSACK C00001490
CH$LINK: NIKKAJI J5.257D
CH$LINK: PUBCHEM 3447
CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022557

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.518288 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 119.071198
MS$FOCUSED_ION: PRECURSOR_M/Z 137.06

PK$SPLASH: splash10-014i-2900000000-7e2deed118def434e8db
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  93.965027 63.966991 210
  95.087021 70.888626 233
  112.019623 14.117075 46
  119.071198 304.043762 999
  120.067688 78.030983 256
  137.068054 12.252666 40
//