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MassBank Record: MSBNK-RIKEN_ReSpect-PT202570

5'-IDP, IDP, Inosine-5'-diphosphate sodium salt, [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT202570
RECORD_TITLE: 5'-IDP, IDP, Inosine-5'-diphosphate sodium salt, [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 5'-IDP
CH$NAME: IDP
CH$NAME: Inosine-5'-diphosphate sodium salt
CH$NAME: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Inosine phosphate
CH$FORMULA: C10H14N4O11P2
CH$EXACT_MASS: 428.191
CH$SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)
CH$LINK: INCHIKEY JPXZQMKKFWMMGK-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 427.00563

PK$SPLASH: splash10-004i-5901500000-94dcb5867e9c2cd7e41b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.9602 76.03 988
  92.0267 5.061 66
  96.9711 5.173 67
  135.032 69.79 907
  158.9256 67.59 879
  272.9583 7.739 101
  329.029 23.88 310
  369.0252 5.741 75
  408.9914 9.839 128
  427.0056 76.86 999
//

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