MassBank of North America

Spectrum RIKENPlaSMA004620 for Gelsemine

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0900000000-717d6661afa5943d671c
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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    Gelsemium alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Gelsemium alkaloids
molecular formula Create New Query Add to Query	C20H22N2O2
total exact mass Create New Query Add to Query	322.168127944
SMILES Create New Query Add to Query	OC1=NC=2C=CC=CC2C13C4OCC5C6N(C)CC(C=C)(C5C4)C63
InChI Create New Query Add to Query	InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)
InChIKey Create New Query Add to Query	NFYYATWFXNPTRM-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	3.198583
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	0.5779217946828968
normalized entropy Create New Query Add to Query	0.833764907210665
precursor m/z Create New Query Add to Query	321.16085154783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001233556264617529 ppm
mass error Create New Query Add to Query	-3.96169980376726E-7 Da