ACCESSION: MSBNK-RIKEN-PR100537
RECORD_TITLE: Cytidine-3',5'-cyclicmonophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: Cytidine-3',5'-cyclicmonophosphate
CH$NAME: cCMP
CH$NAME: 3',5'-Cyclic CMP
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₉H₁₂N₃O₇P
CH$EXACT_MASS: 305.04129
CH$SMILES: NC(C=3)=NC(=O)N(C3)[C@H](O1)[C@H](O)[C@H](O2)[C@@H](COP(O)(=O)2)1
CH$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)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 3616-08-8
CH$LINK: CHEMSPIDER 18153
CH$LINK: KEGG C00941
CH$LINK: PUBCHEM CID:19236
CH$LINK: INCHIKEY WCPTXJJVVDAEMW-XVFCMESISA-N
CH$LINK: COMPTOX DTXSID10957571

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 304.03349
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0w4i-9507000000-c2fb09d3d85e121b51c5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  67.0318 228.2 63
  78.9602 3596 997
  96.9704 748.8 208
  110.0364 2529 701
  134.9858 185.2 51
  192.9921 255.2 71
  304.0335 3604 999
//