ACCESSION: MSBNK-RIKEN-PR100708
RECORD_TITLE: D-Gluconic acid; 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$NAME: D-Gluconic acid
CH$NAME: D-gluconate
CH$NAME: Glonsen
CH$NAME: Glucose Acid
CH$NAME: D-Gluco-hexonic acid
CH$NAME: 2,3,4,5,6-Pentahydroxycaproic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₆H₁₂O₇
CH$EXACT_MASS: 196.05830
CH$SMILES: OCC(O)C(O)C(O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
CH$LINK: CAS 526-95-4
CH$LINK: CHEMSPIDER 10240
CH$LINK: KAPPAVIEW KPC00558
CH$LINK: KEGG C00257
CH$LINK: KNAPSACK C00007303
CH$LINK: PUBCHEM CID:10690
CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 195.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004j-7900000000-9f71f12a7d69ca2b5224
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0153 20.71 71
  71.0149 24.69 84
  75.0096 226.9 776
  85.0304 23.67 81
  87.0081 44.13 151
  99.0085 72.34 247
  129.0188 158.4 542
  177.0404 14.82 51
  195.0505 292 999
//