MassBank of North America

Spectrum RIKENPlaSMA001806 for (+)-Chelidonine

Rating: ★★★★★

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

SPLASH:
splash10-004j-0190000000-14609c262ad24d04fc19
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Alkaloids and derivatives
  - Class
    Create New Query
    Add to Query
    Benzophenanthridine alkaloids
    - Subclass
      Create New Query
      Add to Query
      Hexahydrobenzophenanthridine alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Hexahydrobenzophenanthridine alkaloids
molecular formula Create New Query Add to Query	C20H19NO5
total exact mass Create New Query Add to Query	353.12632270800003
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
InChIKey Create New Query Add to Query	GHKISGDRQRSCII-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	4.5206
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	2.5644596952972285
normalized entropy Create New Query Add to Query	0.6776773743872639
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	1.95832307808965 ppm
mass error Create New Query Add to Query	-6.935080000403104E-4 Da