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MassBank Record: MSBNK-RIKEN_ReSpect-PS005801

Meat sugar, meso-Inositol, Phaseomannitol, cis-1,2,3,5-trans-4,6-Cyclohexanehexol, 1,2,3,4,5,6-Hexahydroxycyclohexane, myo-Inositol, i-Inositol, Cyclohexitol, Cyclohexanehexol; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS005801
RECORD_TITLE: Meat sugar, meso-Inositol, Phaseomannitol, cis-1,2,3,5-trans-4,6-Cyclohexanehexol, 1,2,3,4,5,6-Hexahydroxycyclohexane, myo-Inositol, i-Inositol, Cyclohexitol, Cyclohexanehexol; 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 WAKO, 094-00281.
COMMENT: PRIMe compound in-house ID 58
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$NAME: Meat sugar
CH$NAME: meso-Inositol
CH$NAME: Phaseomannitol
CH$NAME: cis-1,2,3,5-trans-4,6-Cyclohexanehexol
CH$NAME: 1,2,3,4,5,6-Hexahydroxycyclohexane
CH$NAME: myo-Inositol
CH$NAME: i-Inositol
CH$NAME: Cyclohexitol
CH$NAME: Cyclohexanehexol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.156
CH$SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
CH$LINK: CAS 87-89-8
CH$LINK: KEGG C00137
CH$LINK: PUBCHEM CID:892
CH$LINK: INCHIKEY CDAISMWEOUEBRE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30110000

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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.67

PK$SPLASH: splash10-0a4r-0900000000-0fc08225089b1a5ce091
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  138.0 50726.0 856
  139.0 20206.0 341
  158.0 19877.0 335
  159.0 59187.0 999
//

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