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MassBank Record: MSBNK-RIKEN_ReSpect-PS018901

3',5'-Cyclic CMP, cCMP, Cytidine-3',5'-cyclicmonophosphate; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS018901
RECORD_TITLE: 3',5'-Cyclic CMP, cCMP, Cytidine-3',5'-cyclicmonophosphate; 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, C8631(C0985).
COMMENT: PRIMe compound in-house ID 189
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$NAME: 3',5'-Cyclic CMP
CH$NAME: cCMP
CH$NAME: Cytidine-3',5'-cyclicmonophosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Cytidine phosphate
CH$FORMULA: C9H12N3O7P
CH$EXACT_MASS: 305.185
CH$SMILES: C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
CH$IUPAC: InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)
CH$LINK: KEGG C00941
CH$LINK: PUBCHEM CID:19236
CH$LINK: INCHIKEY WCPTXJJVVDAEMW-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 306.21

PK$SPLASH: splash10-0a4i-0009000000-ac946b14d371d3e677ce
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  112.0 68790.0 80
  305.0 236427.0 276
  306.0 857234.0 999
//

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