MassBank Record: PS001201

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

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

ACCESSION: PS001201
RECORD_TITLE: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol, L-Iditol; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID 12
COMMENT: Source compound Kanto/ACROS ORGANICS, 30993.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

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$LINK: INCHIKEY FBPFZTCFMRRESA-UHFFFAOYSA-N
CH$LINK: KEGG C01507
CH$LINK: PUBCHEM CID:5460044

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 183.2

PK$SPLASH: splash10-00lr-0900000000-9d3606771d395898ee1c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0 6438.0 129
  111.0 2142.0 43
  129.0 15913.0 319
  141.0 2247.0 45
  142.0 4800.0 96
  147.0 4076.0 82
  165.0 30146.0 605
  182.0 4646.0 93
  183.0 49765.0 999
//