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MassBank Record: PT107420

1,6-Anhydro-beta-D-glucose, (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, 1,6-Anhydro-beta-D-glucopyranose, Leucoglucosan, Levoglucosan; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT107420
RECORD_TITLE: 1,6-Anhydro-beta-D-glucose, (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, 1,6-Anhydro-beta-D-glucopyranose, Leucoglucosan, Levoglucosan; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1,6-Anhydro-beta-D-glucose
CH$NAME: (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CH$NAME: 1,6-Anhydro-beta-D-glucopyranose
CH$NAME: Leucoglucosan
CH$NAME: Levoglucosan
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H10O5
CH$EXACT_MASS: 162.141
CH$SMILES: C1C2C(C(C(C(O1)O2)O)O)O
CH$IUPAC: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2
CH$LINK: CAS 498-07-7
CH$LINK: INCHIKEY TWNIBLMWSKIRAT-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 163.06062

PK$SPLASH: splash10-01qa-1900000000-bd41a8b766dc8d62c0d8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  73.0482 10.46 266
  99.5114 5.342 136
  133.0511 39.24 999
  149.045 23.57 600
  163.0634 27.25 694
//

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