ACCESSION: MSBNK-RIKEN-PR100532
RECORD_TITLE: Adenosine 5'-diphospho-glucose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//