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MassBank Record: PS125104

6,7-Dihydroxycoumarin-6-glucoside, Aesculinum, Esculetin-6-beta-D-glucopyranoside, Aesculin, Esculin sesquihydrate , Esculoside; LC-ESI-QQ; MS2

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

ACCESSION: PS125104
RECORD_TITLE: 6,7-Dihydroxycoumarin-6-glucoside, Aesculinum, Esculetin-6-beta-D-glucopyranoside, Aesculin, Esculin sesquihydrate , Esculoside; 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 Fluka, 2350.
COMMENT: PRIMe compound in-house ID V0125
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$NAME: 6,7-Dihydroxycoumarin-6-glucoside
CH$NAME: Aesculinum
CH$NAME: Esculetin-6-beta-D-glucopyranoside
CH$NAME: Aesculin
CH$NAME: Esculin sesquihydrate
CH$NAME: Esculoside
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Glucose phosphate
CH$FORMULA: C15H16O9
CH$EXACT_MASS: 340.284
CH$SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
CH$IUPAC: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
CH$LINK: CAS 531-75-9
CH$LINK: KEGG C09264
CH$LINK: PUBCHEM CID:5281417
CH$LINK: INCHIKEY XHCADAYNFIFUHF-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 341.32

PK$SPLASH: splash10-004i-0900000000-ac277bacbabea2016779
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  85.0 11409.0 37
  178.0 85623.0 277
  179.0 308632.0 999
//

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