ACCESSION: MSBNK-RIKEN_ReSpect-PS020209
RECORD_TITLE: alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate , D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae, alpha-alpha-Trehalose, Mycose, Glc(alpha1-1alpha)Glc; 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, T9531.
COMMENT: PRIMe compound in-house ID 202
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$NAME: alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate
CH$NAME: D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae
CH$NAME: alpha-alpha-Trehalose
CH$NAME: Mycose
CH$NAME: Glc(alpha1-1alpha)Glc
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2
CH$LINK: CAS 99-20-7
CH$LINK: KEGG C01083
CH$LINK: PUBCHEM CID:7427
CH$LINK: INCHIKEY HDTRYLNUVZCQOY-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.32

PK$SPLASH: splash10-014r-6901000000-46595888ae6f086bb35d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.0 3169.0 66
  88.0 3566.0 74
  89.0 36702.0 761
  113.0 3068.0 64
  118.0 3400.0 71
  119.0 48174.0 999
  179.0 3665.0 76
  341.0 9658.0 200
//