MassBank Record: MSBNK-RIKEN-PR100279
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
//
system version 2.2.6-SNAPSHOT