ACCESSION: MSBNK-RIKEN-PR100522
RECORD_TITLE: 2'-Deoxycytidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2'-Deoxycytidine
CH$NAME: dC
CH$NAME: dCYD
CH$NAME: 2'-Deoxy-CYD
CH$NAME: Cytosine deoxyriboside
CH$COMPOUND_CLASS: Nucleoside
CH$FORMULA: C₉H₁₃N₃O₄
CH$EXACT_MASS: 227.09061
CH$SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)N=C(N)C2
CH$IUPAC: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
CH$LINK: CAS 951-77-9
CH$LINK: CHEMSPIDER 13117
CH$LINK: KAPPAVIEW KPC00442
CH$LINK: KEGG C00881
CH$LINK: PUBCHEM CID:13711
CH$LINK: INCHIKEY CKTSBUTUHBMZGZ-SHYZEUOFSA-N
CH$LINK: COMPTOX DTXSID70883620

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 226.0828
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9130000000-441cdea7b1e92a12d0f9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  66.0362 14.04 155
  93.0472 90.66 999
  135.0583 13.81 152
  209.9796 10.85 120
  226.0144 12.92 142
  226.0828 21.75 240
//