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MassBank Record: PS126211

Stachyose n-Hydrate, alpha-D-Gal-(1-6)-alpha-D-Gal-(1-6)-alpha-D-Glc-(1-2)-beta-D-Fru, Lupeose; LC-ESI-QQ; MS2

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

ACCESSION: PS126211
RECORD_TITLE: Stachyose n-Hydrate, alpha-D-Gal-(1-6)-alpha-D-Gal-(1-6)-alpha-D-Glc-(1-2)-beta-D-Fru, Lupeose; 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, 192-12761 .
COMMENT: PRIMe compound in-house ID V0136
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$NAME: Stachyose n-Hydrate
CH$NAME: alpha-D-Gal-(1-6)-alpha-D-Gal-(1-6)-alpha-D-Glc-(1-2)-beta-D-Fru
CH$NAME: Lupeose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Stachyose
CH$FORMULA: C24H42O21
CH$EXACT_MASS: 666.579
CH$SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2
CH$LINK: CAS 470-55-3
CH$LINK: KEGG C01613
CH$LINK: PUBCHEM CID:439531
CH$LINK: INCHIKEY UQZIYBXSHAGNOE-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 665.7

PK$SPLASH: splash10-003r-1409001000-7e69ec7b78b422a206e7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  87.0 3099.0 66
  89.0 6970.0 148
  107.0 1602.0 34
  178.0 5942.0 126
  179.0 21815.0 463
  382.0 3452.0 73
  383.0 47031.0 999
  384.0 4372.0 93
  385.0 1898.0 40
  426.0 1641.0 35
  665.0 9840.0 209
  666.0 1706.0 36
//

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