MassBank Record: MSBNK-RIKEN_ReSpect-PS046006
ACCESSION: MSBNK-RIKEN_ReSpect-PS046006
RECORD_TITLE: Kaempferol-3-O-alpha-L-rhamnoside, Afzelin, Kaem-3-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 Dr. Takayama, -.
COMMENT: PRIMe compound in-house ID T0007
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$NAME: Kaempferol-3-O-alpha-L-rhamnoside
CH$NAME: Afzelin
CH$NAME: Kaem-3-Rha
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.381
CH$SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3
CH$LINK: CAS
482-39-3
CH$LINK: PUBCHEM
CID:5316673
CH$LINK: INCHIKEY
SOSLMHZOJATCCP-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 433.37
PK$SPLASH: splash10-0079-9040000000-6af779b744ab5a6600c5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
29.0 3448.0 84
43.0 3881.0 95
45.0 2690.0 66
56.0 1770.0 43
57.0 6953.0 170
59.0 1316.0 32
70.0 10171.0 249
71.0 40877.0 999
84.0 3759.0 92
85.0 28170.0 688
284.0 1654.0 40
285.0 4296.0 105
286.0 13578.0 332
287.0 32436.0 793
288.0 2143.0 52
//