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MassBank Record: PS054501

alpha-1,6-Glucobiose, Isomaltose, 6-O-alpha-D-Glucopyranosyl-D-glucose, Glc(alpha1-6)Glc, Brachiose; LC-ESI-QQ; MS2

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

ACCESSION: PS054501
RECORD_TITLE: alpha-1,6-Glucobiose, Isomaltose, 6-O-alpha-D-Glucopyranosyl-D-glucose, Glc(alpha1-6)Glc, Brachiose; 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, I7253.
COMMENT: PRIMe compound in-house ID T0053
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$NAME: alpha-1,6-Glucobiose
CH$NAME: Isomaltose
CH$NAME: 6-O-alpha-D-Glucopyranosyl-D-glucose
CH$NAME: Glc(alpha1-6)Glc
CH$NAME: Brachiose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C12H22O11
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
CH$LINK: CAS 499-40-1
CH$LINK: KEGG C00252
CH$LINK: PUBCHEM CID:439193
CH$LINK: INCHIKEY DLRVVLDZNNYCBX-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 343.35

PK$SPLASH: splash10-03di-0900000000-cc0d5c1cc7b5db1245e2
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  163.0 114144.0 999
//

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