MassBank Record: MSBNK-RIKEN_ReSpect-PS092206
ACCESSION: MSBNK-RIKEN_ReSpect-PS092206
RECORD_TITLE: Kaempferol-3-O-alpha-L-arabinoside, Kaempferol-3-O-alpha-L-arabinopyranoside, Kaem-3-Ara; 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 AnalytiCon, NP-000689.
COMMENT: PRIMe compound in-house ID T0154
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$NAME: Kaempferol-3-O-alpha-L-arabinoside
CH$NAME: Kaempferol-3-O-alpha-L-arabinopyranoside
CH$NAME: Kaem-3-Ara
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C20H18O10
CH$EXACT_MASS: 418.354
CH$SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
CH$IUPAC: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2
CH$LINK: CAS
99882-10-7
CH$LINK: PUBCHEM
CID:5481882
CH$LINK: INCHIKEY
RNVUDWOQYYWXBJ-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 419.39
PK$SPLASH: splash10-0079-8190000000-1f86359203d3b2de6438
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
40.0 1357.0 30
45.0 4315.0 96
57.0 4300.0 95
61.0 3725.0 83
72.0 4183.0 93
73.0 34004.0 753
85.0 1388.0 31
106.0 1419.0 31
121.0 1741.0 39
153.0 3114.0 69
165.0 1465.0 32
283.0 1778.0 39
284.0 2264.0 50
286.0 8612.0 191
287.0 45090.0 999
306.0 1589.0 35
//