ACCESSION: MSBNK-RIKEN-PR100704
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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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$SPLASH: splash10-0f89-4900000000-62a5e50bf5e90f7b3739
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0154 38.24 125
  71.0147 129.3 423
  73.0311 27.85 91
  83.0157 19.22 63
  85.0301 31.05 101
  89.0254 63.72 208
  101.0245 210 686
  113.0233 14 46
  119.0354 24.13 79
  131.0336 10.3 34
  163.0616 35.7 117
  181.0712 305.7 999
//