ACCESSION: MSBNK-RIKEN_ReSpect-PS054305
RECORD_TITLE: Cystosol, D-Sorbit, D-1,2,3,4,5,6-Hexanehexol, Diakarmon, Sorbol, Esasorb, D-Glucitol, D-Sorbitol, D-Sorbol, Glucarine; 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 Aldrich?, 240850?.
COMMENT: PRIMe compound in-house ID T0051
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$NAME: Cystosol
CH$NAME: D-Sorbit
CH$NAME: D-1,2,3,4,5,6-Hexanehexol
CH$NAME: Diakarmon
CH$NAME: Sorbol
CH$NAME: Esasorb
CH$NAME: D-Glucitol
CH$NAME: D-Sorbitol
CH$NAME: D-Sorbol
CH$NAME: Glucarine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.172
CH$SMILES: C(C(C(C(C(CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
CH$LINK: CAS 50-70-4
CH$LINK: KEGG C00794
CH$LINK: PUBCHEM CID:5780
CH$LINK: INCHIKEY FBPFZTCFMRRESA-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 183.21

PK$SPLASH: splash10-004i-9000000000-038d0e138efdc1007476
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
29.0 141790.0 999
//