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MassBank Record: MSBNK-RIKEN_ReSpect-PS078804

D-Altrulose, D-Psicose, Psi, (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one, Erythrohexulose, Pseudofructose, D-ribo-2-Ketohexulose; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS078804
RECORD_TITLE: D-Altrulose, D-Psicose, Psi, (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one, Erythrohexulose, Pseudofructose, D-ribo-2-Ketohexulose; 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, P8043.
COMMENT: PRIMe compound in-house ID S0218
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$NAME: D-Altrulose
CH$NAME: D-Psicose
CH$NAME: Psi
CH$NAME: (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CH$NAME: Erythrohexulose
CH$NAME: Pseudofructose
CH$NAME: D-ribo-2-Ketohexulose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.156
CH$SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2
CH$LINK: CAS 551-68-8
CH$LINK: KEGG C06468
CH$LINK: PUBCHEM CID:441036
CH$LINK: INCHIKEY LKDRXBCSQODPBY-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 40

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

PK$SPLASH: splash10-00di-0900000000-618283e34d0e2972e649
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  124.0 105903.0 999
//

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