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MassBank Record: PT101903

Cytidine-5'-diphosphate sodium salt hydrate,from yeast, Cytidine 5'-Diphosphoric Acid , [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate, CDP Sodium Salt; LC-ESI-QTOF; MS2

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

ACCESSION: PT101903
RECORD_TITLE: Cytidine-5'-diphosphate sodium salt hydrate,from yeast, Cytidine 5'-Diphosphoric Acid , [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate, CDP 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$NAME: Cytidine-5'-diphosphate sodium salt hydrate,from yeast
CH$NAME: Cytidine 5'-Diphosphoric Acid
CH$NAME: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CH$NAME: CDP Sodium Salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Cytidine phosphate
CH$FORMULA: C9H15N3O11P2
CH$EXACT_MASS: 403.181
CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)
CH$LINK: CAS 63-38-7
CH$LINK: INCHIKEY ZWIADYZPOWUWEW-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 404.02598

PK$SPLASH: splash10-0zg0-0726900000-8d967e8ca6677a467fb8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105.0758 13.99 709
  121.0703 6.545 332
  129.0576 2.247 114
  147.0723 2.532 128
  267.1382 8.087 410
  387.1947 19.7 999
  404.026 1.824 92
  404.2043 13.56 688
  404.2288 13.44 682
//

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