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MassBank Record: MSBNK-RIKEN_ReSpect-PT201480

[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate, 2'-Deoxyinosine-5'-monophosphate sodium salt, dIMP, 2'-Deoxy-IMP; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT201480
RECORD_TITLE: [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate, 2'-Deoxyinosine-5'-monophosphate sodium salt, dIMP, 2'-Deoxy-IMP; 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$NAME: [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CH$NAME: 2'-Deoxyinosine-5'-monophosphate sodium salt
CH$NAME: dIMP
CH$NAME: 2'-Deoxy-IMP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Inosine phosphate
CH$FORMULA: C10H13N4O7P
CH$EXACT_MASS: 332.211
CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)
CH$LINK: CAS 3393-18-8
CH$LINK: INCHIKEY PHNGFPPXDJJADG-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 331.04438

PK$SPLASH: splash10-005j-9803000000-e0eccae074a61767e080
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9597 1426.0 999
  92.0257 420.5 295
  96.9697 458.7 321
  135.0308 1354.0 949
  176.9956 234.1 164
  195.0058 680.2 477
  331.0444 962.5 674
//

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