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MassBank Record: KNA00825

ADP; LC-ESI-ITFT; MS2; m/z:426.02; NEG

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

ACCESSION: KNA00825
RECORD_TITLE: ADP; LC-ESI-ITFT; MS2; m/z:426.02; 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$NAME: ADP
CH$NAME: Adenosine 5'-diphosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H15N5O10P2
CH$EXACT_MASS: 427.02941
CH$SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)1
CH$IUPAC: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 20398-34-9
CH$LINK: CHEBI 16761
CH$LINK: KEGG C00008
CH$LINK: KNAPSACK C00019353
CH$LINK: PUBCHEM 3310
CH$LINK: INCHIKEY XTWYTFMLZFPYCI-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID60883210

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 8.922740 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 328.037842
MS$FOCUSED_ION: PRECURSOR_M/Z 426.02

PK$SPLASH: splash10-004i-0209000000-24c7ad0d0646786963be
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  134.022583 2337.107910 208
  158.956909 453.749939 40
  193.092682 30.227949 3
  214.086258 39.821575 4
  273.091675 31.327032 3
  291.022400 156.724213 14
  328.037842 11220.076172 999
  342.162231 6.683400 1
  407.995758 1076.535400 96
  410.950714 6.267603 1
  425.110443 6.670040 1
  426.120819 9.071034 1
//

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