MassBank Record: MSBNK-RIKEN_ReSpect-PS046005
ACCESSION: MSBNK-RIKEN_ReSpect-PS046005
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 433.37
PK$SPLASH: splash10-0079-9040000000-8412608e73493b87713f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
45.0 2110.0 36
57.0 8763.0 151
61.0 1858.0 32
70.0 21355.0 367
71.0 58124.0 999
84.0 13978.0 240
85.0 48307.0 830
147.0 2852.0 49
285.0 3349.0 58
286.0 18073.0 311
287.0 57045.0 980
288.0 4705.0 81
//