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MassBank Record: PS042109

3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose, Kaem-3-Rob-7-Rha, kaempferol-3-O-robinoside-7-O-rhamnoside, Robinin, Kaem-3-Gal-Rha-7-Rha; LC-ESI-QQ; MS2

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

ACCESSION: PS042109
RECORD_TITLE: 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose, Kaem-3-Rob-7-Rha, kaempferol-3-O-robinoside-7-O-rhamnoside, Robinin, Kaem-3-Gal-Rha-7-Rha; 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 EXTRASYNTHESE S.A, 1032.
COMMENT: PRIMe compound in-house ID H0029
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$NAME: 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose
CH$NAME: Kaem-3-Rob-7-Rha
CH$NAME: kaempferol-3-O-robinoside-7-O-rhamnoside
CH$NAME: Robinin
CH$NAME: Kaem-3-Gal-Rha-7-Rha
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C33H40O19
CH$EXACT_MASS: 740.664
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
CH$LINK: CAS 301-19-9
CH$LINK: KEGG C10178
CH$LINK: PUBCHEM CID:5281693
CH$LINK: INCHIKEY PEFASEPMJYRQBW-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 739.71

PK$SPLASH: splash10-000l-0000010900-b1012887f566a426d015
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  592.0 16655.0 80
  593.0 37630.0 180
  594.0 23574.0 113
  737.0 8479.0 41
  738.0 76832.0 368
  739.0 208411.0 999
  740.0 184630.0 885
  741.0 20918.0 100
//

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