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) \n

ACCESSION: KNA00825
RECORD_TITLE: ADP; LC-ESI-ITFT; MS2; m/z:426.02; 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$NAME: ADP CH$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$LINK: INCHIKEY XTWYTFMLZFPYCI-KQYNXXCUSA-N
AC$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 0.1%formate-water / 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 //