ACCESSION: MSBNK-RIKEN_ReSpect-PS019103
RECORD_TITLE: Cereb, Reagin, Niticolin, Cytidine-5'-diphosphocholine sodium salt dihydrate, from yeast, solid , Rexort, Recofnan, Ensign, Sintoclar, Nicolin, Neucolis, Audes, Choline cytidine diphosphate, Cyscholin, Haocolin, 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 SIGMA, C0256.
COMMENT: PRIMe compound in-house ID 191
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: Cytidine-5'-diphosphocholine sodium salt dihydrate, from yeast, solid
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$NAME: Citicoline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 489.41
PK$SPLASH: splash10-03di-0295400000-38c350b98ffc4c6ee284
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
183.0 3195.0 72
184.0 13957.0 314
226.0 2905.0 65
263.0 12440.0 280
264.0 44375.0 999
265.0 2385.0 54
359.0 1394.0 31
360.0 15287.0 344
361.0 2128.0 48
377.0 2539.0 57
378.0 19285.0 434
488.0 8461.0 190
489.0 23739.0 534
490.0 1696.0 38
//
