MassBank Record: KNA00802



 CDP; LC-ESI-ITFT; MS2; m/z:384.00; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00802
RECORD_TITLE: CDP; LC-ESI-ITFT; MS2; m/z:384.00; NEG
DATE: 2016.01.19 (2009.11.19, 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 NEGATIVE 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 6.985215 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 272.946716 MS$FOCUSED_ION: PRECURSOR_M/Z 384.00
PK$SPLASH: splash10-00di-0390000000-0274cdf4190792442001 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.898773 9.072525 7 158.863861 394.836243 316 175.032990 91.015640 73 177.035553 16.778465 13 190.164200 15.279006 12 201.032379 6.242252 5 243.093048 7.943701 6 255.091583 14.056044 11 272.946716 1246.907227 999 286.080994 34.436249 28 340.945526 13.038072 10 366.103546 34.440525 28 //