ACCESSION: MSBNK-RIKEN-PR100751
RECORD_TITLE: Cytidine 5'-diphosphocholine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: Cytidine 5'-diphosphocholine
CH$NAME: CDPC
CH$NAME: CDP-choline
CH$NAME: Citicoline
CH$NAME: Citicholine
CH$NAME: Citidoline
CH$NAME: Colite
CH$NAME: Cytidindiphosphocholin
CH$NAME: Choline cytidine diphosphate
CH$NAME: Audes
CH$NAME: Citifar
CH$NAME: Cyscholin
CH$NAME: Haocolin
CH$NAME: Hornbest
CH$NAME: Neucolis
CH$NAME: Reagin
CH$NAME: Rexort
CH$NAME: Sintoclar
CH$NAME: Somazine
CH$NAME: Cereb
CH$NAME: Cytidoline
CH$NAME: Ensign
CH$NAME: Nicholin
CH$NAME: Nicolin
CH$NAME: Niticolin
CH$NAME: Recofnan
CH$NAME: Recognan
CH$NAME: Suncholin
CH$COMPOUND_CLASS: Nucleotide-(amino alcohol)
CH$FORMULA: C₁₄H₂₆N₄O₁₁P₂
CH$EXACT_MASS: 488.10733
CH$SMILES: NC(C=2)=NC(=O)N(C2)C(O1)C(O)C(O)C(COP(O)(=O)OP([O-1])(=O)OCC[N+1](C)(C)C)1
CH$IUPAC: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
CH$LINK: CAS 987-78-0
CH$LINK: CHEMSPIDER 13207
CH$LINK: KAPPAVIEW KPC00373
CH$LINK: KEGG C00307
CH$LINK: KNAPSACK C00007231
CH$LINK: PUBCHEM CID:13804
CH$LINK: INCHIKEY RZZPDXZPRHQOCG-OJAKKHQRSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: DERIVATIVE_FORM C14H27N4O11P2
MS$FOCUSED_ION: DERIVATIVE_MASS 488.32
MS$FOCUSED_ION: PRECURSOR_M/Z 487.09953
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-6505900000-fc13e5ad403e7faf8218
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.9601 304.9 654
  96.9694 102.9 221
  110.0364 148.8 319
  110.9858 54.92 118
  122.9852 118.6 254
  304.0353 262.6 563
  336.0631 85.63 184
  428.0274 465.7 999
  487.0995 92.54 199
//