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MassBank Record: MSBNK-RIKEN_ReSpect-PS119411

D-(+)-Melezitose monohydrate, O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, Glc(alpha1-3)Fruf(beta2-1alpha)Glc, Melizitose; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS119411
RECORD_TITLE: D-(+)-Melezitose monohydrate, O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, Glc(alpha1-3)Fruf(beta2-1alpha)Glc, Melizitose; 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 Fluka, 63620.
COMMENT: PRIMe compound in-house ID V0068
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$NAME: D-(+)-Melezitose monohydrate
CH$NAME: O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
CH$NAME: Glc(alpha1-3)Fruf(beta2-1alpha)Glc
CH$NAME: Melizitose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C18H32O16
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2
CH$LINK: CAS 597-12-6
CH$LINK: KEGG C08243
CH$LINK: PUBCHEM CID:92817
CH$LINK: INCHIKEY QWIZNVHXZXRPDR-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 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 503.52

PK$SPLASH: splash10-000i-9500000000-4de5429d99c8a163d560
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0 2410.0 50
  71.0 4848.0 100
  88.0 5427.0 112
  89.0 48519.0 999
  101.0 2715.0 56
  113.0 7632.0 157
  119.0 21488.0 442
  142.0 2902.0 60
  160.0 2441.0 50
  323.0 1744.0 36
//

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