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MassBank Record: PS125903

D-Panose , O-alpha-D-Glucopyranosyl-(1-6)-O-alpha-D-glucopyranosyl-(1-4)-D-glucose, 4-alpha-Isomaltosylglucose; LC-ESI-QQ; MS2

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

ACCESSION: PS125903
RECORD_TITLE: D-Panose , O-alpha-D-Glucopyranosyl-(1-6)-O-alpha-D-glucopyranosyl-(1-4)-D-glucose, 4-alpha-Isomaltosylglucose; 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 SIGMA, P2407.
COMMENT: PRIMe compound in-house ID V0133
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$NAME: D-Panose
CH$NAME: O-alpha-D-Glucopyranosyl-(1-6)-O-alpha-D-glucopyranosyl-(1-4)-D-glucose
CH$NAME: 4-alpha-Isomaltosylglucose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C18H32O16
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2
CH$LINK: CAS 33401-87-5
CH$LINK: KEGG C00713
CH$LINK: PUBCHEM CID:439297
CH$LINK: INCHIKEY OWEGMIWEEQEYGQ-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 505.51

PK$SPLASH: splash10-03di-0900000000-8aa922c5617bfa28fa44
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  163.0 112646.0 999
  325.0 6550.0 58
//

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