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MassBank Record: PS101301

Galactitol, Melampyrin, 1,2,3,4,5,6-Hexanehexol, Melampyrum, Dulcitol, Melampyrite, Dulcite, Dulcin, Galactit, Dulcose, Euonymit; LC-ESI-QQ; MS2

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

ACCESSION: PS101301
RECORD_TITLE: Galactitol, Melampyrin, 1,2,3,4,5,6-Hexanehexol, Melampyrum, Dulcitol, Melampyrite, Dulcite, Dulcin, Galactit, Dulcose, Euonymit; 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: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 040-19132.
COMMENT: PRIMe compound in-house ID N0071
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Galactitol
CH$NAME: Melampyrin
CH$NAME: 1,2,3,4,5,6-Hexanehexol
CH$NAME: Melampyrum
CH$NAME: Dulcitol
CH$NAME: Melampyrite
CH$NAME: Dulcite
CH$NAME: Dulcin
CH$NAME: Galactit
CH$NAME: Dulcose
CH$NAME: Euonymit
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H14O6
CH$EXACT_MASS: 182.172
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$LINK: CAS 608-66-2
CH$LINK: KEGG C01697
CH$LINK: PUBCHEM CID:11850
CH$LINK: INCHIKEY FBPFZTCFMRRESA-UHFFFAOYSA-N

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

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

PK$SPLASH: splash10-001i-0900000000-3cb52d2c17b8cbc2ba16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0 4856.0 79
  99.0 6527.0 106
  128.0 3586.0 58
  129.0 14561.0 236
  142.0 2852.0 46
  147.0 6086.0 99
  165.0 26553.0 431
  182.0 12312.0 200
  183.0 61515.0 999
//

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