MassBank of North America

Spectrum RIKENPlaSMA000897 for (+)-Chelidonine

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0009000000-eabbd97b52b70d630ab1
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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    Benzophenanthridine alkaloids
    - Subclass
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      Hexahydrobenzophenanthridine alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Hexahydrobenzophenanthridine alkaloids
InChIKey Create New Query Add to Query	GHKISGDRQRSCII-ZOCIIQOWSA-N
molecular formula Create New Query Add to Query	C20H19NO5
total exact mass Create New Query Add to Query	353.126322708
SMILES Create New Query Add to Query	OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14
InChI Create New Query Add to Query	InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/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	10 eV
retention time Create New Query Add to Query	4.533533
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	0.4406291003493141
normalized entropy Create New Query Add to Query	0.24591978327266809
precursor m/z Create New Query Add to Query	354.1335992
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.958323077929136 ppm
mass error Create New Query Add to Query	-6.93507999983467E-4 Da