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MassBank Record: PS085211

acacetin-7-O-rutinoside, Linarin, Acaciin, Buddieoflavonoloside, Acac-7-Glc-6pp-Rha; LC-ESI-QQ; MS2

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

ACCESSION: PS085211
RECORD_TITLE: acacetin-7-O-rutinoside, Linarin, Acaciin, Buddieoflavonoloside, Acac-7-Glc-6pp-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 EXTRASYNTHESE S.A, 1169 S.
COMMENT: PRIMe compound in-house ID S0295
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$NAME: acacetin-7-O-rutinoside
CH$NAME: Linarin
CH$NAME: Acaciin
CH$NAME: Buddieoflavonoloside
CH$NAME: Acac-7-Glc-6pp-Rha
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Acacetin glycoside
CH$FORMULA: C28H32O14
CH$EXACT_MASS: 592.55
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3
CH$LINK: CAS 480-36-4
CH$LINK: PUBCHEM CID:5317025
CH$LINK: INCHIKEY YFVGIJBUXMQFOF-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 591.54

PK$SPLASH: splash10-001i-0090000000-eaccd63e27f1d2873b2e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  282.0 7491.0 82
  283.0 91445.0 999
  284.0 10913.0 119
//

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