MassBank of North America

Spectrum RIKENPlaSMA008022 for Arctiin

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-003i-2910000000-5c3d4f221767f30b9339
Submitter:
Ryo Nakabayashi

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Lignans, neolignans and related compounds
  - Class
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    Lignan glycosides

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C27H34O11
compound class Create New Query Add to Query	Lignan glycosides
total exact mass Create New Query Add to Query	534.210111908
SMILES Create New Query Add to Query	O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3
InChI Create New Query Add to Query	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
InChIKey Create New Query Add to Query	XOJVHLIYNSOZOO-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	50 eV
retention time Create New Query Add to Query	5.17965
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.316461258796904
normalized entropy Create New Query Add to Query	0.9660393783976927
precursor m/z Create New Query Add to Query	533.20283544783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	8.630298923403494E-4 ppm
mass error Create New Query Add to Query	-4.6016998567210976E-7 Da