ACCESSION: MSBNK-NAIST-KNA00166
RECORD_TITLE: Guanine; LC-ESI-ITFT; MS2; m/z:136.06; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Guanine
CH$NAME: 2-Amino-6-hydroxypurine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₅N₅O
CH$EXACT_MASS: 151.04941
CH$SMILES: C1=NC2=C(N1)C(=O)N=C(N2)N
CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS 73-40-5
CH$LINK: CHEBI 16235
CH$LINK: KEGG C00242
CH$LINK: KNAPSACK C00001501
CH$LINK: NIKKAJI J9.344K
CH$LINK: PUBCHEM 3541
CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9052476

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 5.486912 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 108.047546
MS$FOCUSED_ION: PRECURSOR_M/Z 136.06

PK$SPLASH: splash10-0a4i-2900000000-4229d3d01623054b4ceb
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.744125 20.488577 122
  87.905106 33.703842 200
  94.075638 39.312820 233
  107.118454 66.456352 395
  108.047546 168.198090 999
  108.915878 69.849121 415
  119.137466 67.731865 402
  135.879715 31.352791 186
//