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MassBank Record: KNA00803

CDP; LC-ESI-ITFT; MS2; m/z:402.01; NEG

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00803
RECORD_TITLE: CDP; LC-ESI-ITFT; MS2; m/z:402.01; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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 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 6.976178 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 304.107452
MS$FOCUSED_ION: PRECURSOR_M/Z 402.01

PK$SPLASH: splash10-0udi-0009000000-2c8a9272dc29076a6167
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  148.063843 21.401766 2
  159.031891 1422.096802 129
  175.186462 9.073047 1
  176.104095 30.889368 3
  176.981079 48.846279 4
  190.048706 14.145617 1
  193.028946 153.155029 14
  206.206177 143.450211 13
  210.095551 8.511523 1
  261.158356 50.556694 5
  273.041321 287.404480 26
  291.103455 401.896423 37
  304.107452 10975.413086 999
  322.255371 11.748917 1
  359.193085 142.950058 13
  384.059082 4919.811035 448
  384.677429 10.381724 1
//

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