Dataset

Arctiin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308016 contains the MS2 mass spectrum of Arctiin with the InChIkey XOJVHLIYNSOZOO-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3
SMILES	COC1=C(OC)C=C(CC2COC(=O)C2CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1
InChI Key	XOJVHLIYNSOZOO-UHFFFAOYSA-N
Molecular Formula	C27H34O11
Exact Mass	534.558 g/mol

Data and Resources

ArctiinHTML

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Related Molecule ⌄

4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308016
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0248568	Human Metabolome Database
PD056214	ProbesDrugs
70092446	NMRShiftDB
3660596	PubChem
The data in this table is sourced from UniChem at EBI.