ACCESSION: MSBNK-RIKEN_ReSpect-PT201450
RECORD_TITLE: 2'-Deoxycytidine-5'-diphosphate sodium salt; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 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 386.01547

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
  368.003 25.06 135
  386.0155 155.3 837
//