ACCESSION: MSBNK-RIKEN-PR100564
RECORD_TITLE: Guanosine 5'-diphosphate-D-mannose; 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$NAME: Guanosine 5'-diphosphate-D-mannose
CH$NAME: GDP-mannose
CH$NAME: GDP-Man
CH$NAME: Guanosine 5'-Diphospho-D-mannose
CH$COMPOUND_CLASS: Nucleotide-carbohydrates
CH$FORMULA: C₁₆H₂₅N₅O₁₆P₂
CH$EXACT_MASS: 605.07715
CH$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(N=3)c(n4)C(=O)NC(N)3
CH$IUPAC: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
CH$LINK: CAS 3123-67-9
CH$LINK: CHEMSPIDER 17372
CH$LINK: INCHIKEY MVMSCBBUIHUTGJ-GDJBGNAASA-N
CH$LINK: KEGG C00096
CH$LINK: KNAPSACK C00007246
CH$LINK: PUBCHEM CID:135398627

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$FOCUSED_ION: PRECURSOR_M/Z 604.06935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-3401309000-93213e14894fde4ba5c2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9602 865 420
  150.0425 351.7 171
  158.9259 654.3 317
  344.0420 299.7 145
  424.0085 454.2 220
  442.0185 393.6 191
  604.0693 2059 999
//