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MassBank Record: MSBNK-RIKEN_ReSpect-PS124610

Isomaltulose, Palatinose Monohydrate, Glc(alpha1-6)Fru, 6-O-alpha-D-glucopyranosyl-D-fructose; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS124610
RECORD_TITLE: Isomaltulose, Palatinose Monohydrate, Glc(alpha1-6)Fru, 6-O-alpha-D-glucopyranosyl-D-fructose; 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, 169-12991.
COMMENT: PRIMe compound in-house ID V0120
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$NAME: Isomaltulose
CH$NAME: Palatinose Monohydrate
CH$NAME: Glc(alpha1-6)Fru
CH$NAME: 6-O-alpha-D-glucopyranosyl-D-fructose
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Sakuranetin
CH$FORMULA: C12H22O11
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2
CH$LINK: CAS 15132-06-6
CH$LINK: KEGG C01742
CH$LINK: PUBCHEM CID:439559
CH$LINK: INCHIKEY PVXPPJIGRGXGCY-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.36

PK$SPLASH: splash10-000i-9000000000-41143d019e9e3192e3a9
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  89.0 117835.0 999
//

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