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MassBank Record: MSBNK-RIKEN_ReSpect-PS126108

Fungitetraose, beta-D-Fruf-(2-1)-beta-D-Fruf-(2-1)-beta-D-Fruf-(2-1)-alpha-D-Glup, Nystose Trihydrate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS126108
RECORD_TITLE: Fungitetraose, beta-D-Fruf-(2-1)-beta-D-Fruf-(2-1)-beta-D-Fruf-(2-1)-alpha-D-Glup, Nystose Trihydrate; 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, 147-05981?.
COMMENT: PRIMe compound in-house ID V0135
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$NAME: Fungitetraose
CH$NAME: beta-D-Fruf-(2-1)-beta-D-Fruf-(2-1)-beta-D-Fruf-(2-1)-alpha-D-Glup
CH$NAME: Nystose Trihydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C24H42O21
CH$EXACT_MASS: 666.579
CH$SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2
CH$LINK: CAS 13133-07-8
CH$LINK: PUBCHEM CID:166775
CH$LINK: INCHIKEY FLDFNEBHEXLZRX-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 665.71

PK$SPLASH: splash10-014i-0000009000-c0f747d9016db7188f61
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  664.0 104966.0 274
  665.0 383218.0 999
  666.0 247204.0 644
  667.0 39161.0 102
//

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