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MassBank Record: MSBNK-RIKEN_ReSpect-PT209850

2,5-Dihydroxydioxane-2,5-dimethanol, 1,3-Dihydroxyacetone dimer, 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT209850
RECORD_TITLE: 2,5-Dihydroxydioxane-2,5-dimethanol, 1,3-Dihydroxyacetone dimer, 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2,5-Dihydroxydioxane-2,5-dimethanol
CH$NAME: 1,3-Dihydroxyacetone dimer
CH$NAME: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.156
CH$SMILES: C1C(OCC(O1)(CO)O)(CO)O
CH$IUPAC: InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2
CH$LINK: CAS 62147-49-3
CH$LINK: INCHIKEY KEQUNHIAUQQPAC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 179.05559

PK$SPLASH: splash10-004i-0900000000-80a5075bd907c7b70acd
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  118.9434 1.315 54
  135.0446 2.655 109
  145.9557 1.45 59
  148.9621 1.704 70
  161.9517 5.174 212
  162.9612 1.816 74
  178.9324 24.38 999
  178.991 1.543 63
//

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Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

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