ACCESSION: MSBNK-RIKEN-PR100120
RECORD_TITLE: CDP; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Cytidine-5'-diphosphate
CH$NAME: CDP
CH$NAME: Cytidine 5'-Diphosphoric Acid
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₉H₁₅N₃O₁₁P₂
CH$EXACT_MASS: 403.01818
CH$SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
CH$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)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 63-38-7
CH$LINK: CHEMSPIDER 5902
CH$LINK: KEGG C00112
CH$LINK: PUBCHEM CID:6132
CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 404.02598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
  404.0260 1.824 92
  404.2043 13.56 688
  404.2288 13.44 682
//