ACCESSION: MSBNK-RIKEN-PR100523
RECORD_TITLE: 2'-Deoxycytidine 5'-diphosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: 2'-Deoxycytidine-5'-diphosphate
CH$NAME: dCDP
CH$NAME: 2'-Deoxy-CDP
CH$NAME: 2'-Deoxycytidine 5'-diphosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₉H₁₅N₃O₁₀P₂
CH$EXACT_MASS: 387.02327
CH$SMILES: NC(C=2)=NC(=O)N(C2)[C@@H](C1)O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)1
CH$IUPAC: InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
CH$LINK: CAS 800-73-7
CH$LINK: CHEMSPIDER 132961
CH$LINK: KEGG C00705
CH$LINK: PUBCHEM CID:150855
CH$LINK: INCHIKEY FTDHDKPUHBLBTL-SHYZEUOFSA-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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 386.01547
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0570-9418000000-2d9af3073a3dc2deba5d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.9597 185.4 999
  96.9693 13.59 73
  158.9249 101.3 546
  162.8948 8.148 44
  256.9616 20.56 111
  274.9731 14.14 76
  368.0030 25.06 135
  386.0155 155.3 837
//