MassBank of North America

Spectrum RIKENPlaSMA000303 for Tubotaiwine

Rating: ★★★★★

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

SPLASH:
splash10-0006-0090000000-e4b4bb11fca152f7af25
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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  Alkaloids and derivatives
  - Class
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    Strychnos alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Strychnos alkaloids
molecular formula Create New Query Add to Query	C20H24N2O2
total exact mass Create New Query Add to Query	324.183778008
SMILES Create New Query Add to Query	O=C(OC)C1=C2NC=3C=CC=CC3C24CCN5CCC1C(CC)C54
InChI Create New Query Add to Query	InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
InChIKey Create New Query Add to Query	RLAKWLFUMAABBE-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	30 eV
retention time Create New Query Add to Query	4.920516
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	1.8096338489704855
normalized entropy Create New Query Add to Query	0.5430740650655133
precursor m/z Create New Query Add to Query	325.1910545
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.1326170888980185 ppm
mass error Create New Query Add to Query	-6.93507999983467E-4 Da