MassBank Record: PR100532



 Adenosine 5'-diphospho-glucose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100532
RECORD_TITLE: Adenosine 5'-diphospho-glucose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Adenosine 5'-diphospho-glucose CH$NAME: ADPG CH$NAME: ADP-glc CH$NAME: ADP-Glucose CH$COMPOUND_CLASS: Nucleotide-carbohydrates CH$FORMULA: C16H25N5O15P2 CH$EXACT_MASS: 589.08224 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3 CH$IUPAC: InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 CH$LINK: CAS 2140-58-1 CH$LINK: CHEMSPIDER 15642 CH$LINK: KEGG C00498 CH$LINK: PUBCHEM CID:16500 CH$LINK: INCHIKEY WFPZSXYXPSUOPY-ROYWQJLOSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.28 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 588.07444 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002k-9248080000-875881d0c025c30eb244 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 78.9601 1490 723 96.9703 597.7 290 134.0475 282.6 137 158.9260 312.5 152 241.0130 850.5 412 272.9593 135.8 66 320.9791 111.1 54 346.0571 1806 876 408.0136 204.4 99 588.0745 2060 999 //