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MassBank Record: PS053903

Glc(alpha1-3)Fru, 3-O-alpha-D-Glucopyranosyl-D-fructose, D(+)-Turanose, D-(+)-Turanose; LC-ESI-QQ; MS2

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

ACCESSION: PS053903
RECORD_TITLE: Glc(alpha1-3)Fru, 3-O-alpha-D-Glucopyranosyl-D-fructose, D(+)-Turanose, D-(+)-Turanose; 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, T2754.
COMMENT: PRIMe compound in-house ID T0047
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$NAME: Glc(alpha1-3)Fru
CH$NAME: 3-O-alpha-D-Glucopyranosyl-D-fructose
CH$NAME: D(+)-Turanose
CH$NAME: D-(+)-Turanose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C12H22O11
CH$EXACT_MASS: 342.297
CH$SMILES: C1C(C(C(C(O1)(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2
CH$LINK: CAS 547-25-1
CH$LINK: PUBCHEM CID:16220012
CH$LINK: INCHIKEY SEWFWJUQVJHATO-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 342.34

PK$SPLASH: splash10-014i-0900000000-03bb0d0dd2136e45ef5e
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  166.0 121509.0 999
//

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