MassBank of North America

Spectrum RIKENPlaSMA000445 for Emetine

Rating: ★★★★★

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

SPLASH:
splash10-001i-0000900000-4374163b4bb6a548075b
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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    Emetine alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Emetine alkaloids
InChIKey Create New Query Add to Query	AUVVAXYIELKVAI-CKBKHPSWSA-N
molecular formula Create New Query Add to Query	C29H40N2O4
total exact mass Create New Query Add to Query	480.29880776
SMILES Create New Query Add to Query	O(C=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC)C
InChI Create New Query Add to Query	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/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	3.412183
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	0.25611603395414817
normalized entropy Create New Query Add to Query	0.18474866603889947
precursor m/z Create New Query Add to Query	481.3060842
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.4409957047494568 ppm
mass error Create New Query Add to Query	-6.935600000019804E-4 Da