MassBank of North America

Spectrum RIKENPlaSMA001837 for Cinchonidine

Rating: ★★★★★

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

SPLASH:
splash10-00lr-1900000000-ffb386be3f1c893a56bb
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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    Cinchona alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Cinchona alkaloids
molecular formula Create New Query Add to Query	C19H22N2O
total exact mass Create New Query Add to Query	294.173213324
SMILES Create New Query Add to Query	OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4
InChI Create New Query Add to Query	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2
InChIKey Create New Query Add to Query	KMPWYEUPVWOPIM-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	3.1463
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	3.7672133990007968
normalized entropy Create New Query Add to Query	0.9238942501021706
precursor m/z Create New Query Add to Query	295.1804898
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.349491324821409 ppm
mass error Create New Query Add to Query	-6.935240000416343E-4 Da