ACCESSION: MSBNK-RIKEN_ReSpect-PT207070
RECORD_TITLE: Cereb, Reagin, Niticolin, Rexort, Recofnan, Ensign, Sintoclar, Nicolin, Neucolis, Audes, Choline cytidine diphosphate, Cyscholin, Haocolin, Cytidine 5'-diphosphocholine, Citicoline, Citifar, Citidoline, Hornbest, Cytidindiphosphocholin, Cytidoline, Colite, Somazine, Recognan, [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-trimethylazaniumylethyl phosphate, Citicholine, CDPC, CDP-choline, Nicholin, Suncholin; 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$NAME: Cereb
CH$NAME: Reagin
CH$NAME: Niticolin
CH$NAME: Rexort
CH$NAME: Recofnan
CH$NAME: Ensign
CH$NAME: Sintoclar
CH$NAME: Nicolin
CH$NAME: Neucolis
CH$NAME: Audes
CH$NAME: Choline cytidine diphosphate
CH$NAME: Cyscholin
CH$NAME: Haocolin
CH$NAME: Cytidine 5'-diphosphocholine
CH$NAME: Citicoline
CH$NAME: Citifar
CH$NAME: Citidoline
CH$NAME: Hornbest
CH$NAME: Cytidindiphosphocholin
CH$NAME: Cytidoline
CH$NAME: Colite
CH$NAME: Somazine
CH$NAME: Recognan
CH$NAME: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-trimethylazaniumylethyl phosphate
CH$NAME: Citicholine
CH$NAME: CDPC
CH$NAME: CDP-choline
CH$NAME: Nicholin
CH$NAME: Suncholin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Cytidine phosphate
CH$FORMULA: C₁₄H₂₆N₄O₁₁P₂
CH$EXACT_MASS: 488.331
CH$SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
CH$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)
CH$LINK: CAS 987-78-0
CH$LINK: INCHIKEY RZZPDXZPRHQOCG-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 487.09953

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
//