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MassBank Record: PR100862

Dulcitol; 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: PR100862
RECORD_TITLE: Dulcitol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Dulcitol
CH$NAME: Galactitol
CH$NAME: Galactit
CH$NAME: Dulcite
CH$NAME: Dulcin
CH$NAME: Melampyrite
CH$NAME: Dulcose
CH$NAME: 1,2,3,4,5,6-Hexanehexol
CH$NAME: Melampyrum
CH$NAME: Melampyrin
CH$NAME: Euonymit
CH$COMPOUND_CLASS: Alditol
CH$FORMULA: C6H14O6
CH$EXACT_MASS: 182.07904
CH$SMILES: OCC(O)C(O)C(O)C(O)CO
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
CH$LINK: CAS 608-66-2
CH$LINK: CHEMSPIDER 11357
CH$LINK: KEGG C01697
CH$LINK: KNAPSACK C00001160
CH$LINK: PUBCHEM CID:11850
CH$LINK: INCHIKEY FBPFZTCFMRRESA-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 181.07123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f89-4900000000-dd3bcb4967dabd59e1a9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0155 37.31 144
  71.0151 101.3 390
  73.0300 18.94 73
  83.0160 15.5 60
  85.0303 25.82 99
  89.0252 42.81 165
  101.0246 179.5 691
  113.0239 14.62 56
  119.0352 19.37 75
  163.0613 32.15 124
  181.0712 259.6 999
//

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