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MassBank Record: MSBNK-RIKEN_ReSpect-PT101453

2'-Deoxycytidine-5'-diphosphate sodium salt; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT101453
RECORD_TITLE: 2'-Deoxycytidine-5'-diphosphate sodium salt; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2'-Deoxycytidine-5'-diphosphate sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Cytidine phosphate
CH$FORMULA: C9H15N3O10P2
CH$EXACT_MASS: 387.182
CH$SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)
CH$LINK: CAS 800-73-7
CH$LINK: INCHIKEY FTDHDKPUHBLBTL-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 388.03107

PK$SPLASH: splash10-0a4i-0903000000-1de5fa4ac24e19830f39
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  105.0778 154.3 999
  106.0825 23.04 149
  121.073 22.56 146
  387.1988 57.67 373
  388.2008 30.55 198
//

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