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MassBank Record: PS043104

3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, Quer-3-Ara-Glc, Peltatoside, quercetin-3-O-arabinoglucoside; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS043104
RECORD_TITLE: 3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, Quer-3-Ara-Glc, Peltatoside, quercetin-3-O-arabinoglucoside; 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, 1142 S.
COMMENT: PRIMe compound in-house ID H0039
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$NAME: 3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$NAME: Quer-3-Ara-Glc
CH$NAME: Peltatoside
CH$NAME: quercetin-3-O-arabinoglucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C26H28O16
CH$EXACT_MASS: 596.494
CH$SMILES: C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2
CH$LINK: CAS 23284-18-6
CH$LINK: PUBCHEM CID:5484066
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 597.51

PK$SPLASH: splash10-0udi-1109000000-d82488e5c3806568859c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.0 16342.0 128
  85.0 8861.0 70
  97.0 5358.0 42
  115.0 6310.0 50
  132.0 4702.0 37
  133.0 8307.0 65
  145.0 8764.0 69
  301.0 8272.0 65
  302.0 50556.0 397
  303.0 127143.0 999
  304.0 15094.0 119
//

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