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MassBank Record: PS019007

Cytidine-5'-diphosphate sodium salt hydrate,from yeast, Cytidine 5'-Diphosphoric Acid , CDP Sodium Salt; LC-ESI-QQ; MS2

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

ACCESSION: PS019007
RECORD_TITLE: Cytidine-5'-diphosphate sodium salt hydrate,from yeast, Cytidine 5'-Diphosphoric Acid , CDP Sodium Salt; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, C9755.
COMMENT: PRIMe compound in-house ID 190
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Cytidine-5'-diphosphate sodium salt hydrate,from yeast
CH$NAME: Cytidine 5'-Diphosphoric Acid
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: KEGG C00112
CH$LINK: PUBCHEM CID:6132
CH$LINK: INCHIKEY ZWIADYZPOWUWEW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 402.28

PK$SPLASH: splash10-0udi-0000900000-c646c236f320ae862627
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  401.0 17322.0 196
  402.0 88148.0 999
  403.0 7490.0 85
//

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