ACCESSION: MSBNK-RIKEN_ReSpect-PS070702
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, Citicholine, CDPC, CDP-choline, Nicholin, Suncholin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 032-14071.
COMMENT: PRIMe compound in-house ID S0102
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: 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$LINK: KEGG C00307
CH$LINK: PUBCHEM CID:13804
CH$LINK: INCHIKEY RZZPDXZPRHQOCG-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 489.44

PK$SPLASH: splash10-000i-0000900000-eff195545c1b99635bc4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  244.0 3791.0 32
  360.0 6186.0 51
  378.0 6104.0 51
  488.0 50032.0 416
  489.0 120085.0 999
  490.0 21905.0 182
//