ACCESSION: MSBNK-NAIST-KNA00434
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS2; m/z:223.09; 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$NAME: Cytosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₅N₃O
CH$EXACT_MASS: 111.04326
CH$SMILES: NC(C=1)=NC(=O)NC1
CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
CH$LINK: CAS 71-30-7
CH$LINK: CHEBI 16040
CH$LINK: KEGG C00380
CH$LINK: KNAPSACK C00001498
CH$LINK: NIKKAJI J9.343B
CH$LINK: PUBCHEM 3670
CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4044456

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 4.597282 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 111.995758
MS$FOCUSED_ION: PRECURSOR_M/Z 223.09

PK$SPLASH: splash10-03di-0900000000-084e35ced5f5834ca93e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  111.995758 137887.906250 999
  112.798782 70.496895 1
  149.087997 170.909409 1
  207.033218 1936.981812 14
  208.998886 322.324127 2
  225.107956 257.384644 2
//