ACCESSION: MSBNK-RIKEN_ReSpect-PS054709
RECORD_TITLE: Malbit, Amalti Syrup, 4-O-alpha-Glucopyranosyl-D-glucitol, Maltit, Maltisorb, 4-O-alpha-Glucopyranosyl-D-sorbitol, Maltitol, D-4-O-alpha-D-Glucopyranosylglucitol; 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, M8892.
COMMENT: PRIMe compound in-house ID T0055
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$NAME: Malbit
CH$NAME: Amalti Syrup
CH$NAME: 4-O-alpha-Glucopyranosyl-D-glucitol
CH$NAME: Maltit
CH$NAME: Maltisorb
CH$NAME: 4-O-alpha-Glucopyranosyl-D-sorbitol
CH$NAME: Maltitol
CH$NAME: D-4-O-alpha-D-Glucopyranosylglucitol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C₁₂H₂₄O₁₁
CH$EXACT_MASS: 344.313
CH$SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2
CH$LINK: CAS 585-88-6
CH$LINK: PUBCHEM CID:493591
CH$LINK: INCHIKEY VQHSOMBJVWLPSR-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 343.35

PK$SPLASH: splash10-00kr-9700000000-c8ff530cc001e2416b17
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0 2850.0 55
  71.0 5473.0 105
  88.0 2375.0 45
  89.0 52167.0 999
  113.0 4928.0 94
  118.0 2481.0 48
  119.0 37063.0 710
  178.0 2589.0 50
  179.0 2573.0 49
  343.0 2602.0 50
//