MassBank Record: 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) \n

ACCESSION: PR100703
RECORD_TITLE: D-Sorbitol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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$LINK: INCHIKEY FBPFZTCFMRRESA-FBXFSONDSA-N
AC$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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$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 //