ACCESSION: MSBNK-RIKEN_ReSpect-PS058507
RECORD_TITLE: D-Gluco-hexonic acid, Glucose Acid, 2,3,4,5,6-Pentahydroxycaproic acid, Sodium D-gluconate, Glonsen, D-Gluconic acid sodium salt; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, G9005.
COMMENT: PRIMe compound in-house ID T0093
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: D-Gluco-hexonic acid
CH$NAME: Glucose Acid
CH$NAME: 2,3,4,5,6-Pentahydroxycaproic acid
CH$NAME: Sodium D-gluconate
CH$NAME: Glonsen
CH$NAME: D-Gluconic acid sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₆H₁₂O₇
CH$EXACT_MASS: 196.155
CH$SMILES: C(C(C(C(C(C(=O)O)O)O)O)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$LINK: KEGG C00257
CH$LINK: PUBCHEM CID:10690
CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 195.18

PK$SPLASH: splash10-0002-0900000000-b1a52a4680447242cb0b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
194.0 39168.0 194
195.0 201752.0 999
//