MassBank Record: MSBNK-RIKEN_ReSpect-PS042112
ACCESSION: MSBNK-RIKEN_ReSpect-PS042112
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 739.71
PK$SPLASH: splash10-000x-0060290100-81225e62d6d1d0ce65ef
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
282.0 1858.0 43
283.0 15089.0 351
284.0 23301.0 541
285.0 12544.0 291
286.0 1562.0 36
429.0 3536.0 82
430.0 11496.0 267
431.0 1340.0 31
432.0 3002.0 70
590.0 2481.0 58
591.0 1798.0 42
592.0 12417.0 289
593.0 42996.0 999
594.0 18511.0 430
595.0 2907.0 68
738.0 2358.0 55
739.0 6136.0 143
740.0 7956.0 185
//