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MassBank Record: MSBNK-RIKEN-PR100703

D-Sorbitol; 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: MSBNK-RIKEN-PR100703
RECORD_TITLE: D-Sorbitol; 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$NAME: D-Sorbitol
CH$NAME: D-Sorbit
CH$NAME: D-Glucitol
CH$NAME: D-1,2,3,4,5,6-Hexanehexol
CH$NAME: D-Sorbol
CH$NAME: Cystosol
CH$NAME: Glucarine
CH$NAME: Diakarmon
CH$NAME: Esasorb
CH$NAME: Sorbol
CH$COMPOUND_CLASS: Alditol
CH$FORMULA: C6H14O6
CH$EXACT_MASS: 182.07904
CH$SMILES: OCC(O)C(O)C(O)C(O)CO
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
CH$LINK: CAS 50-70-4
CH$LINK: CHEMSPIDER 5576
CH$LINK: KEGG C00794
CH$LINK: KNAPSACK C00001173
CH$LINK: PUBCHEM CID:5780
CH$LINK: INCHIKEY FBPFZTCFMRRESA-FBXFSONDSA-N
CH$LINK: COMPTOX DTXSID60197607

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_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$SPLASH: splash10-0089-6900000000-cc1e4b0fa1fdc8b45d20
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0155 47.71 136
  71.0152 179.7 511
  73.0307 58.39 166
  85.0307 30.38 86
  89.0248 82.29 234
  101.0241 146.6 417
  113.0243 18.86 54
  119.0344 15.07 43
  163.0601 19.45 55
  181.0712 351.1 999
//

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