MassBank Record: PR100844

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1,3-Dihydroxyacetone dimer; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100844
RECORD_TITLE: 1,3-Dihydroxyacetone dimer; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
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$NAME: 1,3-Dihydroxyacetone dimer(DHA)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.063389999999998281055013649165630340576171875
CH$SMILES: OCC(O)(C1)OCC(O)(CO)O1
CH$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: CHEMSPIDER 3391434
CH$LINK: COMPTOX DTXSID6040165
CH$LINK: INCHIKEY KEQUNHIAUQQPAC-UHFFFAOYSA-N
CH$LINK: KAPPAVIEW KPC00470
CH$LINK: PUBCHEM CID:4180364

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)

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

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
  178.9910 1.543 63
//