ACCESSION: MSBNK-NAIST-KNA00020
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS2; m/z:224.10; 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$NAME: Cytosine
CH$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 4.726027 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 111.976425
MS$FOCUSED_ION: PRECURSOR_M/Z 224.10

PK$SPLASH: splash10-03di-0900000000-37c17027da2f0b7af81b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.980927 18.372602 2
  96.038513 8.864982 1
  111.976425 11659.558594 999
  112.974594 11324.987305 970
  120.938004 17.253916 1
  165.039032 115.378319 10
  183.106232 7.754964 1
  196.380615 6.990792 1
  207.969757 340.575378 29
  210.124619 43.359535 4
//