MassBank Record: KNA00216



 CDP; LC-ESI-ITFT; MS2; m/z:404.02; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00216
RECORD_TITLE: CDP; LC-ESI-ITFT; MS2; m/z:404.02; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$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 //