ACCESSION: MSBNK-RIKEN_ReSpect-PS006008
RECORD_TITLE: Fru(beta2-1alpha)Glc, alpha-D-Glucopyranosyl beta-D-fructofuranoside, Suc, Microse , Cane sugar, Sucrose, D-(+)-Saccharose; 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, 196-00015.
COMMENT: PRIMe compound in-house ID 60
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$NAME: Fru(beta2-1alpha)Glc
CH$NAME: alpha-D-Glucopyranosyl beta-D-fructofuranoside
CH$NAME: Suc
CH$NAME: Microse
CH$NAME: Cane sugar
CH$NAME: Sucrose
CH$NAME: D-(+)-Saccharose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
CH$LINK: CAS 57-50-1
CH$LINK: KEGG C00089
CH$LINK: PUBCHEM CID:5988
CH$LINK: INCHIKEY CZMRCDWAGMRECN-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.33

PK$SPLASH: splash10-0006-1409000000-61bba45ac2cd3779835e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0 10880.0 215
  119.0 5258.0 104
  161.0 2478.0 49
  178.0 2366.0 47
  179.0 20626.0 408
  340.0 11989.0 237
  341.0 50457.0 999
  342.0 1825.0 36
//