MassBank Record: MSBNK-RIKEN_ReSpect-PS109203
ACCESSION: MSBNK-RIKEN_ReSpect-PS109203
RECORD_TITLE: Kaempferol-3,7-O-di-rhamnopyranoside, Kaem-3-Rha-7-Rha, Kaempferitrin; 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 Nakabayashi_Chiba_Univ, -.
COMMENT: PRIMe compound in-house ID R0009
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$NAME: Kaempferol-3,7-O-di-rhamnopyranoside
CH$NAME: Kaem-3-Rha-7-Rha
CH$NAME: Kaempferitrin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.523
CH$SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3
CH$LINK: CAS
482-38-2
CH$LINK: PUBCHEM
CID:5323562
CH$LINK: INCHIKEY
PUPKKEQDLNREIM-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 579.53
PK$SPLASH: splash10-0019-4490600000-8a38a8c6d49b78d2bc42
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
70.0 2834.0 44
71.0 13039.0 203
84.0 6659.0 104
85.0 28742.0 448
129.0 23627.0 368
146.0 5495.0 86
147.0 18364.0 286
286.0 29479.0 460
287.0 64072.0 999
288.0 3941.0 61
432.0 23817.0 371
433.0 43336.0 676
434.0 8559.0 133
//
system version 2.2.6-SNAPSHOT