ACCESSION: MSBNK-RIKEN-PR100752
RECORD_TITLE: Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cytidine-5'-monophosphate
CH$NAME: CMP
CH$NAME: C-5'-P
CH$NAME: 5'-CMP
CH$NAME: Cytidylic acid
CH$NAME: cytidylate
CH$NAME: Cytidine 5'-monophosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₉H₁₄N₃O₈P
CH$EXACT_MASS: 323.05185
CH$SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$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)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 63-37-6
CH$LINK: CHEMSPIDER 5901
CH$LINK: KEGG C00055
CH$LINK: PUBCHEM CID:6131
CH$LINK: INCHIKEY IERHLVCPSMICTF-XVFCMESISA-N
CH$LINK: COMPTOX DTXSID50889322

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 322.04405
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00ba-9003000000-331ea098a652ec08d560
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.9601 1035 999
  96.9701 536.8 518
  138.9805 70.71 68
  322.0440 610 589
//