MassBank of North America

Spectrum RIKENPlaSMA001053 for Ajmaline

Rating: ★★★★★

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

SPLASH:
splash10-004i-0109000000-b4d8da660cabe380b4c1
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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    Ajmaline-sarpagine alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Ajmaline-sarpagine alkaloids
InChIKey Create New Query Add to Query	CJDRUOGAGYHKKD-UORGRDHFSA-N
molecular formula Create New Query Add to Query	C20H26N2O2
total exact mass Create New Query Add to Query	326.199428072
SMILES Create New Query Add to Query	OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24
InChI Create New Query Add to Query	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14?,15-,16?,17-,18+,19+,20+/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	4.126867
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	1.0408933491211858
normalized entropy Create New Query Add to Query	0.3535116049223947
precursor m/z Create New Query Add to Query	327.2067045
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.1196753931084635 ppm
mass error Create New Query Add to Query	-6.935719999887624E-4 Da