ACCESSION: MSBNK-RIKEN_ReSpect-PT207100
RECORD_TITLE: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate, 5'-CMP, Cytidine-5'-monophosphate monohydrate, cytidylate, CMP, C-5'-P, Cytidylic acid; 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$NAME: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CH$NAME: 5'-CMP
CH$NAME: Cytidine-5'-monophosphate monohydrate
CH$NAME: cytidylate
CH$NAME: CMP
CH$NAME: C-5'-P
CH$NAME: Cytidylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Guanosine phosphate
CH$FORMULA: C₉H₁₄N₃O₈P
CH$EXACT_MASS: 323.2
CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)
CH$LINK: CAS 63-37-6
CH$LINK: INCHIKEY IERHLVCPSMICTF-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 322.04405

PK$SPLASH: splash10-00ba-9003000000-331ea098a652ec08d560
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.9601 1035.0 999
  96.9701 536.8 518
  138.9805 70.71 68
  322.044 610.0 589
//