ACCESSION: MSBNK-NAIST-KNA00216
RECORD_TITLE: CDP; LC-ESI-ITFT; MS2; m/z:404.02; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: CDP
CH$NAME: Cytidine 5'-diphosphate
CH$NAME: Cytidine diphosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₅N₃O₁₁P₂
CH$EXACT_MASS: 403.01818
CH$SMILES: NC(C=2)=NC(=O)N(C2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
CH$IUPAC: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 63-38-7
CH$LINK: CHEBI 17239
CH$LINK: KEGG C00112
CH$LINK: NIKKAJI J150.290E
CH$LINK: PUBCHEM 3412
CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.925992 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 306.028625
MS$FOCUSED_ION: PRECURSOR_M/Z 404.02

PK$SPLASH: splash10-0a4i-0059000000-d598d99a604dda402181
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  138.292694 4.435627 1
  162.137421 31.222172 6
  162.828873 2.947450 1
  180.101456 20.074257 4
  190.110626 93.275452 17
  190.963898 2.908535 1
  192.034592 87.132973 16
  208.054459 2323.062012 423
  226.209976 7.113529 1
  275.088409 4.359762 1
  288.079315 1287.044922 234
  306.028625 5492.600586 999
  376.066864 3.600028 1
//