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MassBank Record: PS085605

3',4'6,7-Tetrahydroxy-6-O-glucosylaurone, Mrtm-6-Glc, Maritimein, maritimetin-6-O-glucoside; LC-ESI-QQ; MS2

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

ACCESSION: PS085605
RECORD_TITLE: 3',4'6,7-Tetrahydroxy-6-O-glucosylaurone, Mrtm-6-Glc, Maritimein, maritimetin-6-O-glucoside; 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, 0060 S.
COMMENT: PRIMe compound in-house ID S0299
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$NAME: 3',4'6,7-Tetrahydroxy-6-O-glucosylaurone
CH$NAME: Mrtm-6-Glc
CH$NAME: Maritimein
CH$NAME: maritimetin-6-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Aurone CLASS3 Maritimetin glycoside
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2
CH$LINK: CAS 490-54-0
CH$LINK: PUBCHEM CID:6450184
CH$LINK: INCHIKEY SYRURBPRFQUYQS-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 449.38

PK$SPLASH: splash10-000i-0090000000-fc69adc1b0306456cf9c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  153.0 12619.0 135
  231.0 5752.0 62
  285.0 6933.0 74
  286.0 77674.0 831
  287.0 93347.0 999
  288.0 4735.0 51
//

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