ACCESSION: MSBNK-RIKEN-PR100739
RECORD_TITLE: Cytidine-3'-monophosphate; 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$NAME: Cytidine-3'-monophosphate
CH$NAME: CMP
CH$NAME: 3'-CMP
CH$NAME: 3'-Cytidylic acid
CH$NAME: 3'-cytosylic acid
CH$NAME: 4-Amino-1-beta-D-ribofuranosyl-2(H)-pyrimidinone 3'-dihydrogen phosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₉H₁₄N₃O₈P
CH$EXACT_MASS: 323.05185
CH$SMILES: OC[C@@H](O1)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
CH$IUPAC: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 84-52-6
CH$LINK: CHEMSPIDER 59906
CH$LINK: KAPPAVIEW KPC00391
CH$LINK: KEGG C05822
CH$LINK: PUBCHEM CID:66535
CH$LINK: INCHIKEY UOOOPKANIPLQPU-XVFCMESISA-N
CH$LINK: COMPTOX DTXSID301004260

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

PK$SPLASH: splash10-01t9-9053000000-98586caa88a9542b6869
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.9601 1503 999
  96.9702 426.3 283
  110.0364 203.9 136
  211.0008 1081 719
  322.0440 723.1 481
//