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MassBank Record: MSBNK-RIKEN_ReSpect-PS066907

Cytidine-3'-monophosphate, 3'-CMP, CMP, 3'-cytosylic acid, 4-Amino-1-beta-D-ribofuranosyl-2(H)-pyrimidinone 3'-dihydrogen phosphate, 3'-Cytidylic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS066907
RECORD_TITLE: Cytidine-3'-monophosphate, 3'-CMP, CMP, 3'-cytosylic acid, 4-Amino-1-beta-D-ribofuranosyl-2(H)-pyrimidinone 3'-dihydrogen phosphate, 3'-Cytidylic acid; 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/MPBio, 590-22811/150761.
COMMENT: PRIMe compound in-house ID S0057
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$NAME: Cytidine-3'-monophosphate
CH$NAME: 3'-CMP
CH$NAME: CMP
CH$NAME: 3'-cytosylic acid
CH$NAME: 4-Amino-1-beta-D-ribofuranosyl-2(H)-pyrimidinone 3'-dihydrogen phosphate
CH$NAME: 3'-Cytidylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Cytidine phosphate
CH$FORMULA: C9H14N3O8P
CH$EXACT_MASS: 323.2
CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)
CH$LINK: CAS 84-52-6
CH$LINK: KEGG C05822
CH$LINK: PUBCHEM CID:66535
CH$LINK: INCHIKEY UOOOPKANIPLQPU-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 322.25

PK$SPLASH: splash10-00di-0009000000-bf9f90f0c74c63f5ab1a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  321.0 18999.0 77
  322.0 245324.0 999
//

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