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MassBank Record: MSBNK-RIKEN_ReSpect-PS119607

Manna sugar, Cordycepic acid, Manicol, Resectisol, 1,2,3,4,5,6-Hexanehexol, Diosmol, Mannidex, Mannigen, Mannitolum, Osmitrol, Mannite, Isotol, Osmosal, Manita, D-(-)-Mannitol; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS119607
RECORD_TITLE: Manna sugar, Cordycepic acid, Manicol, Resectisol, 1,2,3,4,5,6-Hexanehexol, Diosmol, Mannidex, Mannigen, Mannitolum, Osmitrol, Mannite, Isotol, Osmosal, Manita, D-(-)-Mannitol; 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 TCI, M0044.
COMMENT: PRIMe compound in-house ID V0070
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$NAME: Manna sugar
CH$NAME: Cordycepic acid
CH$NAME: Manicol
CH$NAME: Resectisol
CH$NAME: 1,2,3,4,5,6-Hexanehexol
CH$NAME: Diosmol
CH$NAME: Mannidex
CH$NAME: Mannigen
CH$NAME: Mannitolum
CH$NAME: Osmitrol
CH$NAME: Mannite
CH$NAME: Isotol
CH$NAME: Osmosal
CH$NAME: Manita
CH$NAME: D-(-)-Mannitol
CH$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$LINK: CAS 69-65-8
CH$LINK: KEGG C00392
CH$LINK: PUBCHEM CID:6251
CH$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 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 181.18

PK$SPLASH: splash10-001i-0900000000-ef15ad1f9b184576b5ba
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  181.0 493087.0 999
//

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