ACCESSION: MSBNK-RIKEN-PR100279
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$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$FOCUSED_ION: PRECURSOR_M/Z 183.08683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-9400000000-b1a4333d6a3b1528975a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0348 29.31 999
  83.0515 14.51 495
  85.0293 8.822 301
  87.0457 5.312 181
  97.9702 4.814 164
  99.0441 7.779 265
  99.5119 8.473 289
  111.0456 9.472 323
  129.0571 14.19 484
  147.0670 7.831 267
  183.0868 4.797 164
//