MassBank Record: PT200120

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(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol, L-Iditol; LC-ESI-QTOF; MS2

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

ACCESSION: PT200120
RECORD_TITLE: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol, L-Iditol; 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: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CH$NAME: L-Iditol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H14O6
CH$EXACT_MASS: 182.171999999999997044142219237983226776123046875
CH$SMILES: C(C(C(C(C(CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
CH$LINK: CAS 488-45-9
CH$LINK: INCHIKEY FBPFZTCFMRRESA-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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07123

PK$SPLASH: splash10-0089-5900000000-4fcc782a5033639b823b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.0149 36.23 124
  71.015 103.5 353
  73.0309 49.1 167
  89.0242 38.47 131
  101.0249 76.99 263
  181.0712 293.0 999
//