MassBank of North America

Spectrum RIKENPlaSMA001805 for Oxyacanthine

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0011069000-b1f1a7edb4033fcdb010
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

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Lignans, neolignans and related compounds
InChIKey Create New Query Add to Query	HGNHIFJNOKGSKI-FICMROCWSA-N
molecular formula Create New Query Add to Query	C37H40N2O6
total exact mass Create New Query Add to Query	608.288637
SMILES Create New Query Add to Query	OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=C(OC=6C=C7C(=CC6OC)CCN(C)C7C2)C(OC)=C(OC)C=C5CCN4C
InChI Create New Query Add to Query	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29?/m1/s1

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	30 eV
retention time Create New Query Add to Query	3.764483
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	positive
spectral entropy Create New Query Add to Query	2.788512475101405
normalized entropy Create New Query Add to Query	0.6276685506267541
precursor m/z Create New Query Add to Query	609.2959135
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.1381990009214575 ppm
mass error Create New Query Add to Query	-6.935000000112268E-4 Da