MassBank Record: PS001207

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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: PS001207
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 181.17

PK$SPLASH: splash10-001i-0900000000-f339f4ab298f287adc8c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  180.0 17355.0 58
  181.0 300385.0 999
//