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MassBank Record: KNA00433

Cytosine; LC-ESI-ITFT; MS2; m/z:158.00; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00433
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS2; m/z:158.00; 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 4.600968 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 116.910797
MS$FOCUSED_ION: PRECURSOR_M/Z 158.00

PK$SPLASH: splash10-014i-0900000000-a210a634771936e0ffd6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.930004 7.297766 1
  75.107224 3.187486 1
  78.952354 8.988153 1
  84.101563 4.387823 1
  88.912918 3.525087 1
  102.011841 6.684591 1
  106.969238 2169.649902 342
  108.943710 8.527493 1
  112.092209 38.541084 6
  113.042419 7.795714 1
  114.065048 30.887506 5
  114.978348 9.472731 1
  116.910797 6330.740234 999
  124.928741 17.492384 3
  127.246567 3.728428 1
  128.959152 5.763105 1
  130.041550 33.390774 5
  136.941483 7.877601 1
  138.712341 7.908319 1
  139.961258 34.873325 6
  141.115494 39.833683 6
  143.322403 6.121519 1
  158.068085 15.068537 2
  159.037704 3.726353 1
  175.789963 7.276364 1
  254.366699 3.945911 1
  326.291962 3.288875 1
//

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